For BMRB entry 25048: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.119 -1.839 RESID 319 (C): C 172.450 172.450 175.535 -3.085 RESID 319 (C): CA 54.120 54.120 59.219 -5.099 RESID 319 (C): CB 35.790 35.790 25.468 10.322 RESID 319 (C): H 7.840 7.840 8.163 -0.323 RESID 320 (D): N 119.490 119.490 121.282 -1.792 RESID 320 (D): C 175.400 175.400 176.665 -1.265 RESID 320 (D): CA 54.340 54.340 54.963 -0.623 RESID 320 (D): CB 38.850 38.850 41.239 -2.389 RESID 321 (G): N 104.340 104.340 106.363 -2.023 RESID 321 (G): C 170.010 170.010 172.945 -2.935 RESID 321 (G): CA 44.330 44.330 44.099 0.231 RESID 321 (G): H 7.400 7.400 7.185 0.215 RESID 322 (N): N 116.480 116.480 117.149 -0.669 RESID 322 (N): C 171.640 171.640 175.075 -3.435 RESID 322 (N): CA 52.380 52.380 54.353 -1.974 RESID 322 (N): CB 34.920 34.920 37.691 -2.772 RESID 322 (N): H 9.680 9.680 8.204 1.476 RESID 323 (F): N 115.350 115.350 119.910 -4.560 RESID 323 (F): C 174.210 174.210 176.344 -2.134 RESID 323 (F): CA 55.380 55.380 57.936 -2.556 RESID 323 (F): CB 36.620 36.620 39.807 -3.187 RESID 323 (F): H 5.830 5.830 8.024 -2.194 RESID 324 (D): N 123.020 123.020 120.672 2.348 RESID 324 (D): C 173.680 173.680 176.538 -2.858 RESID 324 (D): CA 57.140 57.140 57.129 0.011 RESID 324 (D): CB 40.690 40.690 42.349 -1.659 RESID 325 (T): N 105.520 105.520 110.612 -5.092 RESID 325 (T): C 168.580 168.580 172.054 -3.474 RESID 325 (T): CA 60.900 60.900 62.354 -1.454 RESID 325 (T): CB 65.930 65.930 71.611 -5.681 RESID 325 (T): H 7.510 7.510 7.732 -0.222 RESID 326 (V): N 123.990 123.990 124.783 -0.793 RESID 326 (V): C 170.540 170.540 173.878 -3.338 RESID 326 (V): CA 60.760 60.760 60.950 -0.190 RESID 326 (V): CB 34.420 34.420 34.048 0.372 RESID 326 (V): H 7.590 7.590 8.352 -0.762 RESID 327 (A): N 127.500 127.500 128.354 -0.854 RESID 327 (A): C 171.890 171.890 174.711 -2.821 RESID 327 (A): CA 48.790 48.790 49.975 -1.185 RESID 327 (A): CB 22.630 22.630 23.149 -0.519 RESID 327 (A): H 9.320 9.320 8.794 0.526 RESID 328 (M): N 120.340 120.340 118.838 1.502 RESID 328 (M): C 172.020 172.020 174.718 -2.698 RESID 328 (M): CA 51.980 51.980 54.317 -2.337 RESID 328 (M): H 7.590 7.590 8.483 -0.893 RESID 329 (L): N 125.310 125.310 125.541 -0.231 RESID 329 (L): C 173.050 173.050 176.672 -3.622 RESID 329 (L): CA 52.430 52.430 53.968 -1.538 RESID 329 (L): CB 39.490 39.490 43.049 -3.559 RESID 329 (L): H 8.810 8.810 9.363 -0.553 RESID 330 (R): N 128.670 128.670 125.694 2.976 RESID 330 (R): C 174.170 174.170 175.748 -1.578 RESID 330 (R): CA 55.090 55.090 57.717 -2.627 RESID 331 (G): N 103.730 103.730 102.534 1.196 RESID 331 (G): C 170.600 170.600 174.257 -3.657 RESID 331 (G): CA 44.710 44.710 44.746 -0.036 RESID 331 (G): H 8.530 8.530 8.598 -0.068 RESID 332 (E): N 120.620 120.620 121.262 -0.642 RESID 332 (E): C 170.500 170.500 174.612 -4.112 RESID 332 (E): CA 53.020 53.020 54.847 -1.827 RESID 332 (E): CB 31.000 31.000 30.812 0.188 RESID 333 (M): N 123.040 123.040 123.068 -0.028 RESID 333 (M): C 171.330 171.330 174.251 -2.921 RESID 333 (M): CA 54.800 54.800 55.167 -0.367 RESID 333 (M): CB 32.080 32.080 33.426 -1.346 RESID 333 (M): H 8.110 8.110 8.404 -0.294 RESID 334 (F): N 125.980 125.980 125.787 0.193 RESID 334 (F): C 171.160 171.160 174.028 -2.868 RESID 334 (F): CA 55.140 55.140 56.754 -1.614 RESID 334 (F): CB 42.140 42.140 40.757 1.383 RESID 334 (F): H 8.960 8.960 8.907 0.053 RESID 335 (V): N 122.770 122.770 123.666 -0.896 RESID 335 (V): C 172.130 172.130 174.839 -2.709 RESID 335 (V): CA 60.110 60.110 61.092 -0.981 RESID 335 (V): CB 32.790 32.790 31.953 0.837 RESID 335 (V): H 8.600 8.600 9.000 -0.400 RESID 336 (F): N 124.470 124.470 128.827 -4.357 RESID 336 (F): C 173.710 173.710 174.463 -0.753 RESID 336 (F): CA 56.600 56.600 57.115 -0.515 RESID 336 (F): CB 40.360 40.360 41.255 -0.895 RESID 336 (F): H 8.350 8.350 9.393 -1.043 RESID 337 (K): N 124.820 124.820 124.553 0.267 RESID 337 (K): C 171.000 171.000 176.215 -5.215 RESID 337 (K): CA 56.800 56.800 55.130 1.670 RESID 337 (K): CB 35.580 35.580 34.304 1.276 RESID 338 (E): N 132.800 132.800 126.091 6.709 RESID 338 (E): C 174.450 174.450 176.637 -2.187 RESID 338 (E): CA 58.230 58.230 59.699 -1.469 RESID 338 (E): CB 25.610 25.610 28.665 -3.055 RESID 339 (R): N 123.480 123.480 119.035 4.445 RESID 339 (R): C 172.210 172.210 175.475 -3.265 RESID 339 (R): CA 55.350 55.350 55.672 -0.323 RESID 339 (R): CB 28.510 28.510 31.049 -2.538 RESID 340 (W): N 123.870 123.870 121.323 2.547 RESID 340 (W): C 171.350 171.350 174.431 -3.081 RESID 340 (W): CA 56.500 56.500 56.437 0.063 RESID 340 (W): CB 32.000 32.000 33.485 -1.485 RESID 340 (W): H 8.620 8.620 8.163 0.457 RESID 341 (F): N 115.800 115.800 117.120 -1.320 RESID 341 (F): C 169.600 169.600 173.069 -3.469 RESID 341 (F): CA 54.890 54.890 55.391 -0.501 RESID 341 (F): CB 41.490 41.490 41.917 -0.427 RESID 341 (F): H 8.970 8.970 8.771 0.199 RESID 342 (W): N 116.890 116.890 121.729 -4.839 RESID 342 (W): C 171.160 171.160 174.734 -3.574 RESID 342 (W): CA 56.050 56.050 56.155 -0.105 RESID 342 (W): CB 33.320 33.320 33.728 -0.408 RESID 342 (W): H 9.270 9.270 9.075 0.195 RESID 344 (V): N 120.270 120.270 121.648 -1.378 RESID 344 (V): C 171.570 171.570 174.159 -2.589 RESID 344 (V): CA 58.350 58.350 59.375 -1.025 RESID 344 (V): CB 33.170 33.170 33.045 0.124 RESID 344 (V): H 7.650 7.650 7.696 -0.046 RESID 345 (R): N 123.680 123.680 125.247 -1.567 RESID 345 (R): C 173.020 173.020 175.394 -2.374 RESID 345 (R): CA 54.760 54.760 55.584 -0.824 RESID 345 (R): CB 32.120 32.120 33.320 -1.200 RESID 346 (N): N 124.330 124.330 122.948 1.382 RESID 346 (N): CA 53.290 53.290 53.879 -0.589 RESID 346 (N): H 9.380 9.380 8.923 0.457 RESID 347 (N): N 112.720 112.720 112.385 0.335 RESID 347 (N): C 170.830 170.830 173.660 -2.830 RESID 347 (N): CA 51.920 51.920 54.741 -2.821 RESID 347 (N): CB 36.400 36.400 38.187 -1.786 RESID 347 (N): H 8.750 8.750 8.585 0.165 RESID 348 (Q): N 113.940 113.940 115.775 -1.835 RESID 348 (Q): C 171.870 171.870 174.309 -2.439 RESID 348 (Q): CA 52.950 52.950 54.719 -1.769 RESID 348 (Q): CB 31.010 31.010 33.459 -2.449 RESID 348 (Q): H 7.050 7.050 7.343 -0.293 RESID 349 (V): N 124.270 124.270 121.431 2.839 RESID 349 (V): C 174.380 174.380 176.040 -1.660 RESID 349 (V): CA 62.160 62.160 61.652 0.508 RESID 349 (V): CB 30.660 30.660 31.841 -1.181 RESID 349 (V): H 8.540 8.540 8.598 -0.058 RESID 350 (M): N 128.170 128.170 125.272 2.898 RESID 350 (M): C 173.040 173.040 176.290 -3.250 RESID 350 (M): CA 55.400 55.400 55.238 0.162 RESID 350 (M): CB 32.370 32.370 33.697 -1.327 RESID 350 (M): H 8.010 8.010 8.681 -0.671 RESID 351 (D): N 121.540 121.540 119.571 1.969 RESID 351 (D): C 174.270 174.270 176.881 -2.611 RESID 351 (D): CA 55.060 55.060 53.718 1.342 RESID 351 (D): CB 39.610 39.610 41.501 -1.891 RESID 352 (G): N 110.480 110.480 107.371 3.109 RESID 352 (G): C 169.810 169.810 173.096 -3.286 RESID 352 (G): CA 43.460 43.460 45.026 -1.566 RESID 352 (G): H 8.430 8.430 8.599 -0.169 RESID 353 (Y): N 116.590 116.590 119.589 -2.999 RESID 353 (Y): C 170.540 170.540 174.010 -3.470 RESID 353 (Y): CA 55.880 55.880 54.577 1.303 RESID 353 (Y): CB 36.450 36.450 39.150 -2.700 RESID 353 (Y): H 7.140 7.140 7.540 -0.400 RESID 355 (M): N 119.690 119.690 123.531 -3.841 RESID 355 (M): C 169.770 169.770 173.838 -4.068 RESID 355 (M): CA 51.790 51.790 52.187 -0.397 RESID 355 (M): CB 34.580 34.580 35.279 -0.699 RESID 355 (M): H 8.320 8.320 8.000 0.320 RESID 357 (I): N 128.410 128.410 125.908 2.502 RESID 357 (I): C 175.580 175.580 177.619 -2.039 RESID 357 (I): CA 64.980 64.980 65.674 -0.694 RESID 357 (I): CB 38.690 38.690 37.787 0.903 RESID 357 (I): H 9.000 9.000 8.855 0.145 RESID 358 (G): N 103.620 103.620 103.208 0.412 RESID 358 (G): C 172.130 172.130 174.610 -2.480 RESID 358 (G): CA 44.490 44.490 45.678 -1.188 RESID 358 (G): H 8.620 8.620 8.568 0.052 RESID 359 (Q): N 116.900 116.900 119.624 -2.724 RESID 359 (Q): C 172.420 172.420 176.880 -4.460 RESID 359 (Q): CA 55.160 55.160 57.771 -2.611 RESID 359 (Q): CB 27.940 27.940 29.178 -1.238 RESID 359 (Q): H 7.320 7.320 7.735 -0.415 RESID 362 (R): N 123.330 123.330 124.576 -1.246 RESID 362 (R): C 173.930 173.930 176.563 -2.633 RESID 362 (R): CA 58.710 58.710 57.753 0.957 RESID 362 (R): CB 28.120 28.120 29.119 -0.999 RESID 363 (G): N 113.280 113.280 112.203 1.077 RESID 363 (G): C 172.320 172.320 172.718 -0.398 RESID 363 (G): CA 43.440 43.440 44.801 -1.361 RESID 363 (G): H 8.560 8.560 8.218 0.342 RESID 364 (L): N 120.390 120.390 123.570 -3.180 RESID 364 (L): CA 55.550 55.550 52.088 3.462 RESID 364 (L): CB 39.720 39.720 42.559 -2.839 RESID 364 (L): H 7.630 7.630 7.818 -0.188 RESID 366 (A): N 112.730 112.730 120.036 -7.306 RESID 366 (A): C 174.680 174.680 176.872 -2.192 RESID 366 (A): CA 49.610 49.610 51.578 -1.968 RESID 366 (A): CB 19.060 19.060 19.703 -0.643 RESID 366 (A): H 7.000 7.000 8.018 -1.018 RESID 367 (S): N 112.050 112.050 114.880 -2.830 RESID 367 (S): C 173.030 173.030 173.396 -0.366 RESID 367 (S): CA 57.110 57.110 59.690 -2.579 RESID 367 (S): CB 59.200 59.200 61.703 -2.503 RESID 367 (S): H 8.090 8.090 8.761 -0.671 RESID 368 (I): N 114.470 114.470 117.300 -2.830 RESID 368 (I): C 172.110 172.110 174.228 -2.118 RESID 368 (I): CA 60.510 60.510 59.039 1.471 RESID 368 (I): CB 37.590 37.590 39.249 -1.659 RESID 368 (I): H 7.600 7.600 8.003 -0.403 RESID 369 (N): N 114.340 114.340 117.842 -3.502 RESID 369 (N): CA 54.010 54.010 54.756 -0.746 RESID 369 (N): CB 40.450 40.450 42.011 -1.561 RESID 369 (N): H 9.190 9.190 8.908 0.282 RESID 370 (T): N 109.290 109.290 110.094 -0.804 RESID 370 (T): C 167.900 167.900 172.004 -4.104 RESID 370 (T): CA 61.130 61.130 61.451 -0.321 RESID 370 (T): CB 67.520 67.520 72.660 -5.141 RESID 370 (T): H 7.470 7.470 7.789 -0.319 RESID 371 (A): N 126.300 126.300 123.694 2.606 RESID 371 (A): C 172.740 172.740 174.589 -1.849 RESID 371 (A): CA 49.920 49.920 51.688 -1.768 RESID 371 (A): CB 22.420 22.420 21.810 0.610 RESID 371 (A): H 8.670 8.670 8.492 0.178 RESID 372 (Y): N 117.070 117.070 117.510 -0.440 RESID 372 (Y): C 167.960 167.960 172.938 -4.978 RESID 372 (Y): CA 55.360 55.360 56.561 -1.201 RESID 372 (Y): CB 39.450 39.450 40.222 -0.772 RESID 372 (Y): H 8.850 8.850 8.145 0.705 RESID 373 (E): N 122.650 122.650 121.488 1.162 RESID 373 (E): C 172.140 172.140 175.968 -3.828 RESID 373 (E): CA 53.000 53.000 54.228 -1.228 RESID 373 (E): CB 30.020 30.020 31.341 -1.321 RESID 374 (R): N 123.910 123.910 125.900 -1.990 RESID 374 (R): C 174.590 174.590 175.753 -1.163 RESID 374 (R): CA 53.660 53.660 54.401 -0.741 RESID 374 (R): CB 29.900 29.900 31.907 -2.007 RESID 375 (K): N 121.670 121.670 119.169 2.501 RESID 375 (K): C 174.370 174.370 177.643 -3.273 RESID 375 (K): CA 58.770 58.770 58.604 0.166 RESID 375 (K): CB 30.340 30.340 32.738 -2.398 RESID 376 (D): N 114.870 114.870 118.004 -3.134 RESID 376 (D): C 174.310 174.310 177.177 -2.867 RESID 376 (D): CA 52.210 52.210 55.293 -3.083 RESID 376 (D): CB 38.190 38.190 41.455 -3.265 RESID 377 (G): N 109.050 109.050 107.640 1.410 RESID 377 (G): C 171.700 171.700 173.740 -2.040 RESID 377 (G): CA 43.560 43.560 44.521 -0.961 RESID 377 (G): H 7.920 7.920 8.190 -0.270 RESID 378 (K): N 119.440 119.440 121.753 -2.313 RESID 378 (K): C 172.100 172.100 175.595 -3.495 RESID 378 (K): CA 55.820 55.820 56.794 -0.974 RESID 378 (K): CB 30.130 30.130 32.922 -2.792 RESID 379 (F): N 119.230 119.230 118.051 1.179 RESID 379 (F): C 171.750 171.750 174.710 -2.960 RESID 379 (F): CA 51.660 51.660 56.093 -4.433 RESID 379 (F): CB 38.840 38.840 39.355 -0.515 RESID 379 (F): H 8.500 8.500 8.312 0.188 RESID 380 (V): N 123.080 123.080 122.697 0.383 RESID 380 (V): C 171.660 171.660 174.540 -2.880 RESID 380 (V): CA 59.300 59.300 61.067 -1.767 RESID 380 (V): CB 30.940 30.940 31.462 -0.522 RESID 380 (V): H 8.740 8.740 8.483 0.257 RESID 381 (F): N 122.010 122.010 126.556 -4.546 RESID 381 (F): C 172.770 172.770 174.788 -2.018 RESID 381 (F): CA 55.060 55.060 55.984 -0.924 RESID 381 (F): CB 42.870 42.870 41.277 1.593 RESID 381 (F): H 8.710 8.710 9.323 -0.613 RESID 382 (F): N 119.140 119.140 122.802 -3.662 RESID 382 (F): C 173.300 173.300 174.332 -1.032 RESID 382 (F): CA 56.280 56.280 57.378 -1.098 RESID 382 (F): CB 40.680 40.680 42.994 -2.314 RESID 382 (F): H 8.780 8.780 9.512 -0.732 RESID 383 (K): N 121.980 121.980 124.229 -2.249 RESID 383 (K): C 173.400 173.400 176.058 -2.658 RESID 383 (K): CA 56.600 56.600 55.851 0.749 RESID 383 (K): CB 33.860 33.860 33.883 -0.023 RESID 384 (G): N 121.230 121.230 116.696 4.534 RESID 384 (G): C 170.470 170.470 173.889 -3.419 RESID 384 (G): CA 46.330 46.330 46.543 -0.213 RESID 384 (G): H 9.090 9.090 9.224 -0.134 RESID 385 (D): N 123.940 123.940 123.723 0.217 RESID 385 (D): C 172.720 172.720 175.403 -2.683 RESID 385 (D): CA 52.120 52.120 53.426 -1.306 RESID 385 (D): CB 37.900 37.900 41.349 -3.449 RESID 386 (K): N 118.020 118.020 119.257 -1.237 RESID 386 (K): C 172.130 172.130 174.684 -2.554 RESID 386 (K): CA 53.240 53.240 54.528 -1.288 RESID 386 (K): CB 36.030 36.030 34.716 1.314 RESID 387 (H): N 112.460 112.460 116.974 -4.514 RESID 387 (H): C 169.230 169.230 173.288 -4.058 RESID 387 (H): CA 53.270 53.270 53.722 -0.452 RESID 387 (H): CB 30.880 30.880 32.418 -1.538 RESID 387 (H): H 8.180 8.180 8.689 -0.509 RESID 388 (W): N 121.170 121.170 121.597 -0.427 RESID 388 (W): C 170.610 170.610 174.675 -4.065 RESID 388 (W): CA 58.100 58.100 55.996 2.104 RESID 388 (W): CB 34.210 34.210 32.353 1.857 RESID 388 (W): H 9.160 9.160 9.374 -0.214 RESID 389 (V): CA 59.630 59.630 60.968 -1.338 RESID 389 (V): CB 31.780 31.780 31.334 0.446 RESID 391 (D): N 121.310 121.310 125.597 -4.287 RESID 391 (D): C 173.460 173.460 176.330 -2.870 RESID 391 (D): CA 51.080 51.080 53.539 -2.459 RESID 391 (D): CB 39.890 39.890 41.169 -1.279 RESID 392 (E): N 124.540 124.540 125.300 -0.760 RESID 392 (E): CA 58.220 58.220 59.218 -0.998 RESID 394 (S): N 116.210 116.210 114.908 1.302 RESID 394 (S): C 170.920 170.920 172.984 -2.064 RESID 394 (S): CA 56.680 56.680 56.859 -0.179 RESID 394 (S): CB 62.780 62.780 65.145 -2.365 RESID 394 (S): H 8.210 8.210 7.843 0.367 RESID 395 (L): N 133.510 133.510 127.751 5.759 RESID 395 (L): C 173.970 173.970 175.481 -1.511 RESID 395 (L): CA 54.170 54.170 54.424 -0.254 RESID 395 (L): CB 39.540 39.540 42.304 -2.764 RESID 395 (L): H 8.640 8.640 8.711 -0.071 RESID 396 (E): N 130.330 130.330 127.098 3.232 RESID 396 (E): C 171.360 171.360 174.815 -3.455 RESID 396 (E): CA 54.100 54.100 55.154 -1.054 RESID 396 (E): CB 28.120 28.120 29.308 -1.188 RESID 398 (G): N 109.700 109.700 109.050 0.650 RESID 398 (G): CA 44.040 44.040 44.791 -0.751 RESID 398 (G): H 8.540 8.540 8.632 -0.092 RESID 399 (Y): N 117.160 117.160 121.945 -4.785 RESID 399 (Y): C 170.500 170.500 174.233 -3.733 RESID 399 (Y): CA 55.970 55.970 54.992 0.979 RESID 399 (Y): CB 36.750 36.750 38.338 -1.588 RESID 399 (Y): H 7.290 7.290 7.558 -0.268 RESID 401 (K): N 116.010 116.010 118.151 -2.141 RESID 401 (K): C 173.160 173.160 174.700 -1.540 RESID 401 (K): CA 53.050 53.050 54.094 -1.044 RESID 401 (K): CB 36.600 36.600 36.314 0.286 RESID 402 (H): N 125.670 125.670 118.768 6.902 RESID 402 (H): C 175.960 175.960 177.523 -1.563 RESID 402 (H): CA 56.810 56.810 57.252 -0.442 RESID 402 (H): CB 29.700 29.700 31.147 -1.447 RESID 402 (H): H 9.090 9.090 8.385 0.705 RESID 403 (I): N 125.460 125.460 123.726 1.734 RESID 403 (I): C 175.500 175.500 177.790 -2.290 RESID 403 (I): CA 64.820 64.820 65.165 -0.345 RESID 403 (I): CB 36.370 36.370 37.815 -1.445 RESID 403 (I): H 8.360 8.360 7.863 0.497 RESID 405 (E): N 115.940 115.940 118.008 -2.068 RESID 405 (E): C 175.530 175.530 177.768 -2.238 RESID 405 (E): CA 55.550 55.550 57.812 -2.262 RESID 405 (E): CB 27.770 27.770 30.271 -2.501 RESID 406 (L): N 122.370 122.370 119.701 2.669 RESID 406 (L): C 173.990 173.990 176.449 -2.459 RESID 406 (L): CA 56.460 56.460 55.571 0.889 RESID 406 (L): CB 40.450 40.450 43.094 -2.644 RESID 406 (L): H 7.790 7.790 7.615 0.175 RESID 407 (G): N 100.420 100.420 102.942 -2.522 RESID 407 (G): C 168.370 168.370 172.778 -4.408 RESID 407 (G): CA 43.710 43.710 44.977 -1.267 RESID 407 (G): H 6.570 6.570 7.272 -0.703 RESID 408 (R): N 119.880 119.880 120.600 -0.720 RESID 408 (R): C 174.320 174.320 176.836 -2.516 RESID 408 (R): CA 55.360 55.360 55.407 -0.047 RESID 408 (R): CB 30.230 30.230 31.018 -0.788 RESID 409 (G): N 110.180 110.180 109.408 0.772 RESID 409 (G): C 171.480 171.480 174.129 -2.649 RESID 409 (G): CA 44.660 44.660 45.087 -0.426 RESID 409 (G): H 8.470 8.470 8.807 -0.337 RESID 410 (L): N 120.260 120.260 121.869 -1.609 RESID 410 (L): C 171.460 171.460 174.979 -3.519 RESID 410 (L): CA 51.350 51.350 51.611 -0.261 RESID 410 (L): CB 39.050 39.050 41.717 -2.667 RESID 410 (L): H 7.370 7.370 7.476 -0.106 RESID 412 (T): N 107.350 107.350 115.004 -7.654 RESID 412 (T): C 171.370 171.370 175.317 -3.947 RESID 412 (T): CA 60.430 60.430 63.502 -3.072 RESID 412 (T): CB 68.450 68.450 68.757 -0.307 RESID 412 (T): H 8.020 8.020 8.483 -0.463 RESID 413 (D): N 119.010 119.010 121.408 -2.398 RESID 413 (D): C 171.650 171.650 176.548 -4.898 RESID 413 (D): CA 53.640 53.640 55.334 -1.694 RESID 413 (D): CB 39.170 39.170 41.070 -1.900 RESID 414 (K): N 116.840 116.840 116.617 0.223 RESID 414 (K): C 169.410 169.410 174.654 -5.244 RESID 414 (K): CA 54.200 54.200 55.485 -1.285 RESID 414 (K): CB 31.610 31.610 35.255 -3.645 RESID 415 (I): N 118.470 118.470 120.049 -1.579 RESID 415 (I): C 172.080 172.080 175.247 -3.167 RESID 415 (I): CA 58.060 58.060 59.341 -1.281 RESID 415 (I): CB 38.030 38.030 38.932 -0.902 RESID 415 (I): H 8.990 8.990 8.597 0.393 RESID 416 (D): N 122.450 122.450 125.941 -3.491 RESID 416 (D): C 172.090 172.090 175.797 -3.707 RESID 416 (D): CA 56.180 56.180 56.801 -0.621 RESID 416 (D): CB 40.360 40.360 42.763 -2.403 RESID 417 (A): N 113.150 113.150 119.547 -6.397 RESID 417 (A): C 171.870 171.870 174.938 -3.068 RESID 417 (A): CA 50.320 50.320 51.707 -1.387 RESID 417 (A): CB 19.100 19.100 22.721 -3.621 RESID 417 (A): H 7.370 7.370 7.640 -0.270 RESID 418 (A): N 124.680 124.680 122.291 2.389 RESID 418 (A): C 171.250 171.250 174.988 -3.738 RESID 418 (A): CA 49.990 49.990 50.958 -0.968 RESID 418 (A): CB 21.570 21.570 21.312 0.258 RESID 418 (A): H 8.000 8.000 8.438 -0.438 RESID 419 (L): N 123.840 123.840 123.996 -0.156 RESID 419 (L): C 171.530 171.530 174.437 -2.907 RESID 419 (L): CA 52.160 52.160 54.018 -1.858 RESID 419 (L): CB 44.410 44.410 46.483 -2.072 RESID 419 (L): H 8.770 8.770 8.940 -0.170 RESID 420 (F): N 128.490 128.490 127.776 0.714 RESID 420 (F): C 171.110 171.110 174.897 -3.787 RESID 420 (F): CA 57.140 57.140 56.382 0.758 RESID 420 (F): CB 38.020 38.020 40.155 -2.135 RESID 420 (F): H 8.970 8.970 8.693 0.277 RESID 421 (W): N 134.400 134.400 131.980 2.420 RESID 421 (W): C 170.620 170.620 175.627 -5.007 RESID 421 (W): CA 54.450 54.450 56.914 -2.464 RESID 421 (W): CB 27.920 27.920 29.409 -1.489 RESID 421 (W): H 8.980 8.980 9.310 -0.330 RESID 422 (M): N 124.640 124.640 125.671 -1.031 RESID 422 (M): C 171.890 171.890 175.012 -3.122 RESID 422 (M): CA 58.440 58.440 60.211 -1.771 RESID 422 (M): CB 29.010 29.010 29.936 -0.926 RESID 422 (M): H 6.990 6.990 7.866 -0.876 RESID 424 (N): N 108.180 108.180 113.156 -4.976 RESID 424 (N): C 173.660 173.660 176.142 -2.482 RESID 424 (N): CA 50.510 50.510 52.768 -2.258 RESID 424 (N): CB 38.140 38.140 39.406 -1.266 RESID 424 (N): H 6.970 6.970 7.977 -1.007 RESID 425 (G): N 109.250 109.250 109.782 -0.532 RESID 425 (G): C 171.710 171.710 174.076 -2.366 RESID 425 (G): CA 45.650 45.650 45.743 -0.093 RESID 425 (G): H 8.190 8.190 8.559 -0.369 RESID 426 (K): N 121.410 121.410 119.993 1.417 RESID 426 (K): C 170.680 170.680 175.248 -4.568 RESID 426 (K): CA 53.910 53.910 54.345 -0.435 RESID 426 (K): CB 32.100 32.100 35.739 -3.639 RESID 427 (T): N 115.760 115.760 118.872 -3.112 RESID 427 (T): C 170.690 170.690 173.728 -3.038 RESID 427 (T): CA 60.170 60.170 61.985 -1.815 RESID 427 (T): CB 69.720 69.720 69.278 0.442 RESID 427 (T): H 7.970 7.970 8.744 -0.774 RESID 428 (Y): N 124.420 124.420 125.326 -0.906 RESID 428 (Y): C 171.450 171.450 174.426 -2.976 RESID 428 (Y): CA 54.820 54.820 56.362 -1.542 RESID 428 (Y): CB 39.570 39.570 39.589 -0.019 RESID 428 (Y): H 9.400 9.400 9.448 -0.048 RESID 429 (F): N 119.010 119.010 123.013 -4.003 RESID 429 (F): C 172.380 172.380 174.517 -2.137 RESID 429 (F): CA 53.640 53.640 56.943 -3.303 RESID 429 (F): CB 40.240 40.240 41.011 -0.770 RESID 429 (F): H 8.550 8.550 9.019 -0.469 RESID 430 (F): N 122.000 122.000 123.279 -1.279 RESID 430 (F): C 172.420 172.420 174.043 -1.623 RESID 430 (F): CA 56.280 56.280 56.924 -0.644 RESID 430 (F): CB 39.400 39.400 41.563 -2.163 RESID 430 (F): H 9.260 9.260 9.401 -0.141 RESID 431 (R): N 123.290 123.290 123.234 0.056 RESID 431 (R): C 173.080 173.080 176.552 -3.472 RESID 431 (R): CA 53.920 53.920 54.671 -0.751 RESID 431 (R): CB 30.370 30.370 32.076 -1.706 RESID 432 (G): N 121.860 121.860 118.473 3.387 RESID 432 (G): C 171.980 171.980 173.583 -1.603 RESID 432 (G): CA 46.490 46.490 47.191 -0.700 RESID 432 (G): H 9.930 9.930 9.951 -0.021 RESID 433 (N): N 127.000 127.000 122.436 4.564 RESID 433 (N): C 172.050 172.050 174.450 -2.400 RESID 433 (N): CA 50.730 50.730 51.826 -1.096 RESID 433 (N): CB 36.350 36.350 38.863 -2.513 RESID 433 (N): H 8.440 8.440 8.283 0.157 RESID 434 (K): N 119.690 119.690 121.096 -1.406 RESID 434 (K): C 172.350 172.350 174.131 -1.781 RESID 434 (K): CA 53.660 53.660 54.966 -1.306 RESID 434 (K): CB 36.440 36.440 35.915 0.525 RESID 435 (Y): N 116.080 116.080 120.669 -4.589 RESID 435 (Y): C 169.690 169.690 173.443 -3.753 RESID 435 (Y): CA 54.850 54.850 55.391 -0.541 RESID 435 (Y): CB 41.040 41.040 41.215 -0.175 RESID 435 (Y): H 8.840 8.840 8.894 -0.054 RESID 436 (Y): N 118.380 118.380 121.928 -3.548 RESID 436 (Y): C 170.720 170.720 174.703 -3.983 RESID 436 (Y): CA 56.300 56.300 56.206 0.094 RESID 436 (Y): CB 39.600 39.600 42.082 -2.482 RESID 436 (Y): H 9.200 9.200 9.570 -0.370 RESID 437 (R): N 124.500 124.500 124.215 0.285 RESID 437 (R): C 169.600 169.600 174.652 -5.052 RESID 437 (R): CA 54.200 54.200 54.608 -0.408 RESID 437 (R): CB 29.870 29.870 30.856 -0.986 RESID 438 (F): N 130.100 130.100 128.311 1.789 RESID 438 (F): C 169.500 169.500 173.056 -3.556 RESID 438 (F): CA 56.250 56.250 56.555 -0.305 RESID 438 (F): CB 41.900 41.900 41.465 0.435 RESID 438 (F): H 9.480 9.480 9.315 0.165 RESID 439 (N): N 125.960 125.960 126.326 -0.366 RESID 439 (N): C 172.650 172.650 175.270 -2.620 RESID 439 (N): CA 50.680 50.680 51.622 -0.942 RESID 439 (N): CB 37.910 37.910 39.460 -1.550 RESID 439 (N): H 7.610 7.610 8.417 -0.807 RESID 440 (E): N 125.770 125.770 126.333 -0.563 RESID 440 (E): C 175.540 175.540 177.166 -1.626 RESID 440 (E): CA 57.760 57.760 59.644 -1.884 RESID 440 (E): CB 28.320 28.320 29.518 -1.198 RESID 441 (E): N 119.290 119.290 117.064 2.226 RESID 441 (E): C 175.520 175.520 178.564 -3.044 RESID 441 (E): CA 58.290 58.290 58.411 -0.121 RESID 441 (E): CB 27.540 27.540 29.518 -1.978 RESID 442 (L): N 117.230 117.230 116.214 1.016 RESID 442 (L): C 173.760 173.760 176.768 -3.008 RESID 442 (L): CA 53.190 53.190 54.709 -1.519 RESID 442 (L): CB 40.410 40.410 42.528 -2.118 RESID 442 (L): H 7.240 7.240 7.945 -0.705 RESID 443 (R): N 115.940 115.940 114.636 1.304 RESID 443 (R): C 172.310 172.310 174.776 -2.466 RESID 443 (R): CA 55.520 55.520 56.820 -1.300 RESID 443 (R): CB 24.640 24.640 27.456 -2.816 RESID 444 (A): N 118.710 118.710 118.129 0.581 RESID 444 (A): C 173.970 173.970 175.591 -1.621 RESID 444 (A): CA 50.190 50.190 51.456 -1.266 RESID 444 (A): CB 20.880 20.880 22.715 -1.835 RESID 444 (A): H 6.940 6.940 7.269 -0.329 RESID 445 (V): N 124.050 124.050 119.462 4.588 RESID 445 (V): C 172.770 172.770 176.275 -3.505 RESID 445 (V): CA 61.800 61.800 62.563 -0.763 RESID 445 (V): CB 31.490 31.490 31.734 -0.244 RESID 445 (V): H 8.190 8.190 8.434 -0.244 RESID 446 (D): N 128.650 128.650 126.600 2.050 RESID 446 (D): C 174.230 174.230 175.701 -1.471 RESID 446 (D): CA 54.170 54.170 54.843 -0.673 RESID 446 (D): CB 40.640 40.640 41.655 -1.015 RESID 447 (S): N 115.550 115.550 115.676 -0.126 RESID 447 (S): CA 59.650 59.650 59.261 0.389 RESID 447 (S): CB 62.220 62.220 63.905 -1.685 RESID 447 (S): H 8.400 8.400 8.276 0.124 RESID 448 (E): N 116.070 116.070 121.747 -5.677 RESID 448 (E): C 171.320 171.320 174.053 -2.733 RESID 448 (E): CA 56.740 56.740 57.366 -0.626 RESID 448 (E): CB 25.820 25.820 29.326 -3.506 RESID 449 (Y): N 116.070 116.070 117.208 -1.138 RESID 449 (Y): C 170.400 170.400 173.960 -3.560 RESID 449 (Y): CA 55.960 55.960 55.421 0.539 RESID 449 (Y): CB 36.930 36.930 40.199 -3.269 RESID 449 (Y): H 7.450 7.450 7.832 -0.382 RESID 451 (K): N 118.500 118.500 117.507 0.993 RESID 451 (K): C 171.490 171.490 175.504 -4.014 RESID 451 (K): CA 53.420 53.420 54.408 -0.988 RESID 451 (K): CB 35.480 35.480 34.767 0.713 RESID 452 (N): N 120.060 120.060 118.900 1.160 RESID 452 (N): C 173.910 173.910 177.037 -3.127 RESID 452 (N): CA 52.780 52.780 53.291 -0.512 RESID 452 (N): CB 38.880 38.880 38.743 0.137 RESID 452 (N): H 8.480 8.480 8.443 0.037 RESID 453 (I): N 124.000 124.000 126.579 -2.579 RESID 453 (I): C 173.170 173.170 176.642 -3.472 RESID 453 (I): CA 63.060 63.060 63.244 -0.184 RESID 453 (I): CB 38.930 38.930 38.196 0.734 RESID 453 (I): H 8.390 8.390 9.041 -0.651 RESID 454 (K): N 123.470 123.470 119.283 4.187 RESID 454 (K): C 174.400 174.400 177.543 -3.143 RESID 454 (K): CA 57.370 57.370 58.480 -1.110 RESID 454 (K): CB 30.070 30.070 32.026 -1.956 RESID 455 (V): N 118.870 118.870 116.888 1.982 RESID 455 (V): CA 64.620 64.620 64.999 -0.379 RESID 455 (V): CB 31.280 31.280 32.052 -0.772 RESID 455 (V): H 7.440 7.440 7.437 0.003 RESID 458 (G): N 113.440 113.440 112.848 0.592 RESID 458 (G): C 171.660 171.660 174.396 -2.736 RESID 458 (G): CA 43.320 43.320 45.098 -1.778 RESID 458 (G): H 8.570 8.570 8.761 -0.191 RESID 459 (I): N 125.290 125.290 123.748 1.542 RESID 459 (I): C 171.640 171.640 174.327 -2.687 RESID 459 (I): CA 50.850 50.850 57.276 -6.426 RESID 459 (I): CB 40.940 40.940 37.477 3.463 RESID 459 (I): H 7.920 7.920 7.744 0.176 RESID 461 (E): N 112.780 112.780 120.032 -7.252 RESID 461 (E): C 173.420 173.420 176.286 -2.866 RESID 461 (E): CA 54.490 54.490 56.405 -1.915 RESID 461 (E): CB 28.310 28.310 30.168 -1.858 RESID 462 (S): N 112.080 112.080 116.568 -4.488 RESID 462 (S): C 173.440 173.440 172.553 0.887 RESID 462 (S): CA 57.140 57.140 58.572 -1.431 RESID 462 (S): CB 61.250 61.250 61.323 -0.073 RESID 462 (S): H 8.430 8.430 8.558 -0.128 RESID 464 (R): N 112.600 112.600 117.374 -4.774 RESID 464 (R): C 175.580 175.580 175.741 -0.161 RESID 464 (R): CA 53.890 53.890 54.742 -0.852 RESID 464 (R): CB 30.160 30.160 32.457 -2.297 RESID 465 (G): N 107.330 107.330 107.096 0.234 RESID 465 (G): C 169.370 169.370 171.795 -2.425 RESID 465 (G): CA 44.460 44.460 46.169 -1.709 RESID 465 (G): H 7.830 7.830 7.686 0.144 RESID 466 (S): N 118.470 118.470 116.677 1.793 RESID 466 (S): C 170.800 170.800 173.272 -2.472 RESID 466 (S): CA 55.030 55.030 57.079 -2.049 RESID 466 (S): CB 63.420 63.420 65.029 -1.609 RESID 466 (S): H 9.370 9.370 8.589 0.781 RESID 467 (F): N 119.370 119.370 120.190 -0.820 RESID 467 (F): C 170.940 170.940 174.030 -3.090 RESID 467 (F): CA 54.910 54.910 56.379 -1.469 RESID 467 (F): CB 38.560 38.560 42.113 -3.553 RESID 467 (F): H 8.050 8.050 8.796 -0.746 RESID 468 (M): N 121.000 121.000 121.930 -0.930 RESID 468 (M): C 174.340 174.340 176.551 -2.211 RESID 468 (M): CA 54.890 54.890 54.785 0.105 RESID 468 (M): CB 33.420 33.420 34.001 -0.581 RESID 468 (M): H 9.290 9.290 8.782 0.508 RESID 469 (G): N 109.250 109.250 111.877 -2.627 RESID 469 (G): C 172.270 172.270 175.372 -3.102 RESID 469 (G): CA 44.080 44.080 44.482 -0.402 RESID 469 (G): H 8.890 8.890 8.908 -0.018 RESID 471 (D): N 119.270 119.270 119.308 -0.038 RESID 471 (D): C 173.540 173.540 176.003 -2.463 RESID 471 (D): CA 52.330 52.330 54.330 -2.000 RESID 471 (D): CB 40.220 40.220 40.518 -0.298 RESID 473 (V): N 123.700 123.700 114.766 8.934 RESID 473 (V): C 172.150 172.150 175.330 -3.180 RESID 473 (V): CA 64.390 64.390 64.330 0.060 RESID 473 (V): CB 30.340 30.340 33.022 -2.682 RESID 473 (V): H 8.160 8.160 8.044 0.116 RESID 474 (F): N 115.610 115.610 118.087 -2.477 RESID 474 (F): C 173.070 173.070 174.154 -1.084 RESID 474 (F): CA 55.170 55.170 56.608 -1.438 RESID 474 (F): CB 41.090 41.090 41.572 -0.481 RESID 474 (F): H 7.700 7.700 8.644 -0.944 RESID 475 (T): N 119.160 119.160 118.847 0.313 RESID 475 (T): C 169.600 169.600 172.733 -3.133 RESID 475 (T): CA 61.740 61.740 61.444 0.296 RESID 475 (T): CB 69.930 69.930 70.992 -1.062 RESID 475 (T): H 9.230 9.230 9.255 -0.025 RESID 476 (Y): N 124.650 124.650 122.956 1.694 RESID 476 (Y): C 171.710 171.710 174.629 -2.919 RESID 476 (Y): CA 55.920 55.920 55.602 0.318 RESID 476 (Y): CB 39.570 39.570 40.263 -0.693 RESID 476 (Y): H 9.090 9.090 9.206 -0.116 RESID 477 (F): N 116.510 116.510 122.482 -5.972 RESID 477 (F): C 172.140 172.140 174.451 -2.311 RESID 477 (F): CA 55.440 55.440 56.788 -1.348 RESID 477 (F): CB 41.910 41.910 42.693 -0.783 RESID 477 (F): H 8.560 8.560 9.477 -0.917 RESID 478 (Y): N 121.900 121.900 126.324 -4.424 RESID 478 (Y): C 171.560 171.560 173.632 -2.072 RESID 478 (Y): CA 55.640 55.640 56.940 -1.300 RESID 478 (Y): CB 41.640 41.640 42.144 -0.504 RESID 478 (Y): H 8.900 8.900 9.486 -0.586 RESID 479 (K): N 127.120 127.120 128.520 -1.400 RESID 479 (K): C 174.000 174.000 175.419 -1.419 RESID 479 (K): CA 57.780 57.780 56.069 1.711 RESID 479 (K): CB 34.960 34.960 34.812 0.148 RESID 482 (K): N 123.810 123.810 118.050 5.760 RESID 482 (K): C 170.590 170.590 174.970 -4.380 RESID 482 (K): CA 54.310 54.310 55.049 -0.739 RESID 482 (K): CB 35.710 35.710 34.936 0.774 RESID 483 (Y): N 113.720 113.720 117.559 -3.839 RESID 483 (Y): C 169.810 169.810 173.583 -3.773 RESID 483 (Y): CA 54.790 54.790 55.437 -0.647 RESID 483 (Y): CB 41.920 41.920 41.861 0.059 RESID 483 (Y): H 8.390 8.390 8.778 -0.388 RESID 484 (W): N 120.770 120.770 123.394 -2.624 RESID 484 (W): C 170.690 170.690 175.508 -4.818 RESID 484 (W): CA 57.990 57.990 56.169 1.821 RESID 484 (W): CB 33.890 33.890 33.147 0.743 RESID 484 (W): H 9.390 9.390 9.653 -0.263 RESID 486 (F): N 130.520 130.520 127.660 2.860 RESID 486 (F): C 170.400 170.400 173.369 -2.969 RESID 486 (F): CA 57.120 57.120 57.171 -0.051 RESID 486 (F): CB 40.990 40.990 41.087 -0.097 RESID 486 (F): H 9.770 9.770 9.517 0.253 RESID 487 (N): N 127.350 127.350 126.201 1.149 RESID 487 (N): C 171.720 171.720 175.679 -3.959 RESID 487 (N): CA 51.960 51.960 52.227 -0.267 RESID 487 (N): CB 38.330 38.330 39.390 -1.060 RESID 487 (N): H 7.990 7.990 7.953 0.037 RESID 488 (N): N 125.310 125.310 126.113 -0.803 RESID 488 (N): C 172.670 172.670 176.679 -4.009 RESID 488 (N): CA 54.580 54.580 55.424 -0.844 RESID 488 (N): CB 37.510 37.510 38.259 -0.749 RESID 488 (N): H 8.790 8.790 8.832 -0.042 RESID 489 (Q): N 118.250 118.250 119.387 -1.137 RESID 489 (Q): C 174.930 174.930 176.949 -2.019 RESID 489 (Q): CA 56.590 56.590 57.993 -1.403 RESID 489 (Q): CB 26.950 26.950 28.828 -1.878 RESID 489 (Q): H 8.350 8.350 8.237 0.113 RESID 490 (K): N 117.080 117.080 117.174 -0.094 RESID 490 (K): C 172.560 172.560 177.000 -4.440 RESID 490 (K): CA 55.200 55.200 56.315 -1.115 RESID 490 (K): CB 32.190 32.190 33.061 -0.871 RESID 491 (L): N 116.330 116.330 119.006 -2.676 RESID 491 (L): C 172.100 172.100 174.123 -2.023 RESID 491 (L): CA 54.410 54.410 55.407 -0.997 RESID 491 (L): CB 36.110 36.110 40.672 -4.562 RESID 491 (L): H 7.720 7.720 7.718 0.002 RESID 492 (K): N 112.210 112.210 116.467 -4.257 RESID 492 (K): C 174.000 174.000 174.844 -0.844 RESID 492 (K): CA 53.920 53.920 54.821 -0.901 RESID 492 (K): CB 35.050 35.050 36.523 -1.473 RESID 493 (V): N 124.290 124.290 124.553 -0.263 RESID 493 (V): C 172.770 172.770 176.263 -3.493 RESID 493 (V): CA 62.620 62.620 63.311 -0.691 RESID 493 (V): CB 31.040 31.040 31.407 -0.367 RESID 493 (V): H 8.140 8.140 8.765 -0.625 RESID 494 (E): N 127.400 127.400 128.130 -0.730 RESID 494 (E): C 171.240 171.240 175.247 -4.007 RESID 494 (E): CA 53.900 53.900 54.724 -0.823 RESID 494 (E): CB 29.460 29.460 29.410 0.050 RESID 496 (G): N 110.170 110.170 109.101 1.069 RESID 496 (G): C 170.340 170.340 173.067 -2.727 RESID 496 (G): CA 43.790 43.790 44.909 -1.119 RESID 496 (G): H 8.380 8.380 8.871 -0.491 RESID 497 (Y): N 116.700 116.700 120.338 -3.638 RESID 497 (Y): C 170.680 170.680 174.119 -3.439 RESID 497 (Y): CA 55.880 55.880 55.029 0.851 RESID 497 (Y): CB 37.070 37.070 39.465 -2.395 RESID 497 (Y): H 7.100 7.100 7.794 -0.694 RESID 499 (K): N 118.550 118.550 117.312 1.238 RESID 499 (K): C 172.160 172.160 175.140 -2.980 RESID 499 (K): CA 53.450 53.450 54.549 -1.099 RESID 499 (K): CB 35.360 35.360 35.761 -0.401 RESID 501 (A): N 132.310 132.310 131.275 1.035 RESID 501 (A): C 176.620 176.620 179.108 -2.488 RESID 501 (A): CA 52.770 52.770 54.711 -1.941 RESID 501 (A): CB 16.730 16.730 19.072 -2.341 RESID 501 (A): H 8.910 8.910 9.264 -0.354 RESID 502 (L): N 116.370 116.370 119.039 -2.669 RESID 502 (L): C 174.590 174.590 178.594 -4.004 RESID 502 (L): CA 56.520 56.520 57.808 -1.288 RESID 502 (L): CB 38.500 38.500 41.857 -3.357 RESID 502 (L): H 7.090 7.090 7.724 -0.634 RESID 503 (R): N 117.390 117.390 118.546 -1.156 RESID 503 (R): C 175.440 175.440 177.159 -1.719 RESID 503 (R): CA 56.350 56.350 58.341 -1.991 RESID 503 (R): CB 29.270 29.270 30.137 -0.867 RESID 504 (D): N 115.000 115.000 117.439 -2.439 RESID 504 (D): C 174.190 174.190 176.648 -2.458 RESID 504 (D): CA 55.030 55.030 56.130 -1.099 RESID 504 (D): CB 38.490 38.490 41.686 -3.196 RESID 505 (W): N 116.270 116.270 118.560 -2.290 RESID 505 (W): C 174.200 174.200 177.268 -3.068 RESID 505 (W): CA 53.970 53.970 57.955 -3.985 RESID 505 (W): CB 29.670 29.670 30.818 -1.148 RESID 505 (W): H 7.620 7.620 7.837 -0.217 RESID 506 (M): N 109.460 109.460 113.836 -4.376 RESID 506 (M): C 172.980 172.980 177.645 -4.665 RESID 506 (M): CA 52.640 52.640 55.870 -3.230 RESID 506 (M): CB 29.630 29.630 33.126 -3.496 RESID 506 (M): H 6.430 6.430 7.874 -1.444 RESID 507 (G): N 106.190 106.190 103.906 2.284 RESID 507 (G): C 173.360 173.360 174.554 -1.194 RESID 507 (G): CA 45.630 45.630 44.915 0.715 RESID 507 (G): H 7.870 7.870 7.753 0.117 RESID 508 (C): N 119.500 119.500 121.087 -1.587 RESID 508 (C): C 170.150 170.150 173.037 -2.887 RESID 508 (C): CA 53.990 53.990 56.540 -2.550 RESID 508 (C): CB 39.270 39.270 27.063 12.207 RESID 508 (C): H 7.790 7.790 8.256 -0.466 N HA C CA CB H RESID 320 (D): -1.792 ----- -1.265 -0.623 -2.389 ----- RESID 321 (G): -2.023 ----- -2.935 0.231 ----- 0.215 RESID 322 (N): -0.669 ----- -3.435 -1.974 -2.772 1.476 RESID 323 (F): -4.560 ----- -2.134 -2.556 -3.187 -2.194 RESID 324 (D): 2.348 ----- -2.858 0.011 -1.659 ----- RESID 325 (T): -5.092 ----- -3.474 -1.454 -5.681 -0.222 RESID 326 (V): -0.793 ----- -3.338 -0.190 0.372 -0.762 RESID 327 (A): -0.854 ----- -2.821 -1.185 -0.519 0.526 RESID 328 (M): 1.502 ----- -2.698 -2.337 ----- -0.893 RESID 329 (L): -0.231 ----- -3.622 -1.538 -3.559 -0.553 RESID 330 (R): 2.976 ----- -1.578 -2.627 ----- ----- RESID 331 (G): 1.196 ----- -3.657 -0.036 ----- -0.068 RESID 332 (E): -0.642 ----- -4.112 -1.827 0.188 ----- RESID 333 (M): -0.028 ----- -2.921 -0.367 -1.346 -0.294 RESID 334 (F): 0.193 ----- -2.868 -1.614 1.383 0.053 RESID 335 (V): -0.896 ----- -2.709 -0.981 0.837 -0.400 RESID 336 (F): -4.357 ----- -0.753 -0.515 -0.895 -1.043 RESID 337 (K): 0.267 ----- -5.215 1.670 1.276 ----- RESID 338 (E): 6.709 ----- -2.187 -1.469 -3.055 ----- RESID 339 (R): 4.445 ----- -3.265 -0.323 -2.538 ----- RESID 340 (W): 2.547 ----- -3.081 0.063 -1.485 0.457 RESID 341 (F): -1.320 ----- -3.469 -0.501 -0.427 0.199 RESID 342 (W): -4.839 ----- -3.574 -0.105 -0.408 0.195 RESID 344 (V): -1.378 ----- -2.589 -1.025 0.124 -0.046 RESID 345 (R): -1.567 ----- -2.374 -0.824 -1.200 ----- RESID 346 (N): 1.382 ----- ----- -0.589 ----- 0.457 RESID 347 (N): 0.335 ----- -2.830 -2.821 -1.786 0.165 RESID 348 (Q): -1.835 ----- -2.439 -1.769 -2.449 -0.293 RESID 349 (V): 2.839 ----- -1.660 0.508 -1.181 -0.058 RESID 350 (M): 2.898 ----- -3.250 0.162 -1.327 -0.671 RESID 351 (D): 1.969 ----- -2.611 1.342 -1.891 ----- RESID 352 (G): 3.109 ----- -3.286 -1.566 ----- -0.169 RESID 353 (Y): -2.999 ----- -3.470 1.303 -2.700 -0.400 RESID 355 (M): -3.841 ----- -4.068 -0.397 -0.699 0.320 RESID 357 (I): 2.502 ----- -2.039 -0.694 0.903 0.145 RESID 358 (G): 0.412 ----- -2.480 -1.188 ----- 0.052 RESID 359 (Q): -2.724 ----- -4.460 -2.611 -1.238 -0.415 RESID 362 (R): -1.246 ----- -2.633 0.957 -0.999 ----- RESID 363 (G): 1.077 ----- -0.398 -1.361 ----- 0.342 RESID 364 (L): -3.180 ----- ----- 3.462 -2.839 -0.188 RESID 366 (A): -7.306 ----- -2.192 -1.968 -0.643 -1.018 RESID 367 (S): -2.830 ----- -0.366 -2.579 -2.503 -0.671 RESID 368 (I): -2.830 ----- -2.118 1.471 -1.659 -0.403 RESID 369 (N): -3.502 ----- ----- -0.746 -1.561 0.282 RESID 370 (T): -0.804 ----- -4.104 -0.321 -5.141 -0.319 RESID 371 (A): 2.606 ----- -1.849 -1.768 0.610 0.178 RESID 372 (Y): -0.440 ----- -4.978 -1.201 -0.772 0.705 RESID 373 (E): 1.162 ----- -3.828 -1.228 -1.321 ----- RESID 374 (R): -1.990 ----- -1.163 -0.741 -2.007 ----- RESID 375 (K): 2.501 ----- -3.273 0.166 -2.398 ----- RESID 376 (D): -3.134 ----- -2.867 -3.083 -3.265 ----- RESID 377 (G): 1.410 ----- -2.040 -0.961 ----- -0.270 RESID 378 (K): -2.313 ----- -3.495 -0.974 -2.792 ----- RESID 379 (F): 1.179 ----- -2.960 -4.433 -0.515 0.188 RESID 380 (V): 0.383 ----- -2.880 -1.767 -0.522 0.257 RESID 381 (F): -4.546 ----- -2.018 -0.924 1.593 -0.613 RESID 382 (F): -3.662 ----- -1.032 -1.098 -2.314 -0.732 RESID 383 (K): -2.249 ----- -2.658 0.749 -0.023 ----- RESID 384 (G): 4.534 ----- -3.419 -0.213 ----- -0.134 RESID 385 (D): 0.217 ----- -2.683 -1.306 -3.449 ----- RESID 386 (K): -1.237 ----- -2.554 -1.288 1.314 ----- RESID 387 (H): -4.514 ----- -4.058 -0.452 -1.538 -0.509 RESID 388 (W): -0.427 ----- -4.065 2.104 1.857 -0.214 RESID 389 (V): ----- ----- ----- -1.338 0.446 ----- RESID 391 (D): -4.287 ----- -2.870 -2.459 -1.279 ----- RESID 392 (E): -0.760 ----- ----- -0.998 ----- ----- RESID 394 (S): 1.302 ----- -2.064 -0.179 -2.365 0.367 RESID 395 (L): 5.759 ----- -1.511 -0.254 -2.764 -0.071 RESID 396 (E): 3.232 ----- -3.455 -1.054 -1.188 ----- RESID 398 (G): 0.650 ----- ----- -0.751 ----- -0.092 RESID 399 (Y): -4.785 ----- -3.733 0.979 -1.588 -0.268 RESID 401 (K): -2.141 ----- -1.540 -1.044 0.286 ----- RESID 402 (H): 6.902 ----- -1.563 -0.442 -1.447 0.705 RESID 403 (I): 1.734 ----- -2.290 -0.345 -1.445 0.497 RESID 405 (E): -2.068 ----- -2.238 -2.262 -2.501 ----- RESID 406 (L): 2.669 ----- -2.459 0.889 -2.644 0.175 RESID 407 (G): -2.522 ----- -4.408 -1.267 ----- -0.703 RESID 408 (R): -0.720 ----- -2.516 -0.047 -0.788 ----- RESID 409 (G): 0.772 ----- -2.649 -0.426 ----- -0.337 RESID 410 (L): -1.609 ----- -3.519 -0.261 -2.667 -0.106 RESID 412 (T): -7.654 ----- -3.947 -3.072 -0.307 -0.463 RESID 413 (D): -2.398 ----- -4.898 -1.694 -1.900 ----- RESID 414 (K): 0.223 ----- -5.244 -1.285 -3.645 ----- RESID 415 (I): -1.579 ----- -3.167 -1.281 -0.902 0.393 RESID 416 (D): -3.491 ----- -3.707 -0.621 -2.403 ----- RESID 417 (A): -6.397 ----- -3.068 -1.387 -3.621 -0.270 RESID 418 (A): 2.389 ----- -3.738 -0.968 0.258 -0.438 RESID 419 (L): -0.156 ----- -2.907 -1.858 -2.072 -0.170 RESID 420 (F): 0.714 ----- -3.787 0.758 -2.135 0.277 RESID 421 (W): 2.420 ----- -5.007 -2.464 -1.489 -0.330 RESID 422 (M): -1.031 ----- -3.122 -1.771 -0.926 -0.876 RESID 424 (N): -4.976 ----- -2.482 -2.258 -1.266 -1.007 RESID 425 (G): -0.532 ----- -2.366 -0.093 ----- -0.369 RESID 426 (K): 1.417 ----- -4.568 -0.435 -3.639 ----- RESID 427 (T): -3.112 ----- -3.038 -1.815 0.442 -0.774 RESID 428 (Y): -0.906 ----- -2.976 -1.542 -0.019 -0.048 RESID 429 (F): -4.003 ----- -2.137 -3.303 -0.770 -0.469 RESID 430 (F): -1.279 ----- -1.623 -0.644 -2.163 -0.141 RESID 431 (R): 0.056 ----- -3.472 -0.751 -1.706 ----- RESID 432 (G): 3.387 ----- -1.603 -0.700 ----- -0.021 RESID 433 (N): 4.564 ----- -2.400 -1.096 -2.513 0.157 RESID 434 (K): -1.406 ----- -1.781 -1.306 0.525 ----- RESID 435 (Y): -4.589 ----- -3.753 -0.541 -0.175 -0.054 RESID 436 (Y): -3.548 ----- -3.983 0.094 -2.482 -0.370 RESID 437 (R): 0.285 ----- -5.052 -0.408 -0.986 ----- RESID 438 (F): 1.789 ----- -3.556 -0.305 0.435 0.165 RESID 439 (N): -0.366 ----- -2.620 -0.942 -1.550 -0.807 RESID 440 (E): -0.563 ----- -1.626 -1.884 -1.198 ----- RESID 441 (E): 2.226 ----- -3.044 -0.121 -1.978 ----- RESID 442 (L): 1.016 ----- -3.008 -1.519 -2.118 -0.705 RESID 443 (R): 1.304 ----- -2.466 -1.300 -2.816 ----- RESID 444 (A): 0.581 ----- -1.621 -1.266 -1.835 -0.329 RESID 445 (V): 4.588 ----- -3.505 -0.763 -0.244 -0.244 RESID 446 (D): 2.050 ----- -1.471 -0.673 -1.015 ----- RESID 447 (S): -0.126 ----- ----- 0.389 -1.685 0.124 RESID 448 (E): -5.677 ----- -2.733 -0.626 -3.506 ----- RESID 449 (Y): -1.138 ----- -3.560 0.539 -3.269 -0.382 RESID 451 (K): 0.993 ----- -4.014 -0.988 0.713 ----- RESID 452 (N): 1.160 ----- -3.127 -0.512 0.137 0.037 RESID 453 (I): -2.579 ----- -3.472 -0.184 0.734 -0.651 RESID 454 (K): 4.187 ----- -3.143 -1.110 -1.956 ----- RESID 455 (V): 1.982 ----- ----- -0.379 -0.772 0.003 RESID 458 (G): 0.592 ----- -2.736 -1.778 ----- -0.191 RESID 459 (I): 1.542 ----- -2.687 -6.426 3.463 0.176 RESID 461 (E): -7.252 ----- -2.866 -1.915 -1.858 ----- RESID 462 (S): -4.488 ----- 0.887 -1.431 -0.073 -0.128 RESID 464 (R): -4.774 ----- -0.161 -0.852 -2.297 ----- RESID 465 (G): 0.234 ----- -2.425 -1.709 ----- 0.144 RESID 466 (S): 1.793 ----- -2.472 -2.049 -1.609 0.781 RESID 467 (F): -0.820 ----- -3.090 -1.469 -3.553 -0.746 RESID 468 (M): -0.930 ----- -2.211 0.105 -0.581 0.508 RESID 469 (G): -2.627 ----- -3.102 -0.402 ----- -0.018 RESID 471 (D): -0.038 ----- -2.463 -2.000 -0.298 ----- RESID 473 (V): 8.934 ----- -3.180 0.060 -2.682 0.116 RESID 474 (F): -2.477 ----- -1.084 -1.438 -0.481 -0.944 RESID 475 (T): 0.313 ----- -3.133 0.296 -1.062 -0.025 RESID 476 (Y): 1.694 ----- -2.919 0.318 -0.693 -0.116 RESID 477 (F): -5.972 ----- -2.311 -1.348 -0.783 -0.917 RESID 478 (Y): -4.424 ----- -2.072 -1.300 -0.504 -0.586 RESID 479 (K): -1.400 ----- -1.419 1.711 0.148 ----- RESID 482 (K): 5.760 ----- -4.380 -0.739 0.774 ----- RESID 483 (Y): -3.839 ----- -3.773 -0.647 0.059 -0.388 RESID 484 (W): -2.624 ----- -4.818 1.821 0.743 -0.263 RESID 486 (F): 2.860 ----- -2.969 -0.051 -0.097 0.253 RESID 487 (N): 1.149 ----- -3.959 -0.267 -1.060 0.037 RESID 488 (N): -0.803 ----- -4.009 -0.844 -0.749 -0.042 RESID 489 (Q): -1.137 ----- -2.019 -1.403 -1.878 0.113 RESID 490 (K): -0.094 ----- -4.440 -1.115 -0.871 ----- RESID 491 (L): -2.676 ----- -2.023 -0.997 -4.562 0.002 RESID 492 (K): -4.257 ----- -0.844 -0.901 -1.473 ----- RESID 493 (V): -0.263 ----- -3.493 -0.691 -0.367 -0.625 RESID 494 (E): -0.730 ----- -4.007 -0.823 0.050 ----- RESID 496 (G): 1.069 ----- -2.727 -1.119 ----- -0.491 RESID 497 (Y): -3.638 ----- -3.439 0.851 -2.395 -0.694 RESID 499 (K): 1.238 ----- -2.980 -1.099 -0.401 ----- RESID 501 (A): 1.035 ----- -2.488 -1.941 -2.341 -0.354 RESID 502 (L): -2.669 ----- -4.004 -1.288 -3.357 -0.634 RESID 503 (R): -1.156 ----- -1.719 -1.991 -0.867 ----- RESID 504 (D): -2.439 ----- -2.458 -1.099 -3.196 ----- RESID 505 (W): -2.290 ----- -3.068 -3.985 -1.148 -0.217 RESID 506 (M): -4.376 ----- -4.665 -3.230 -3.496 -1.444 RESID 507 (G): 2.284 ----- -1.194 0.715 ----- 0.117 RESID 508 (C): -1.587 ----- -2.887 -2.550 12.207 -0.466 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 163 Average Difference: 0.571 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.055 ppm Count: 156 Average Difference: 2.870 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 164 Average Difference: 0.935 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 2.359 ppm Count: 143 Average Difference: 1.139 +/- 2.073 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 114 Average Difference: 0.196 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.831 -2.551 RESID 319 (C): C 172.450 172.450 175.239 -2.789 RESID 319 (C): CA 54.120 54.120 58.312 -4.192 RESID 319 (C): CB 35.790 35.790 25.738 10.052 RESID 319 (C): H 7.840 7.840 8.050 -0.210 RESID 320 (D): N 119.490 119.490 121.250 -1.760 RESID 320 (D): C 175.400 175.400 176.468 -1.068 RESID 320 (D): CA 54.340 54.340 55.951 -1.611 RESID 320 (D): CB 38.850 38.850 41.222 -2.372 RESID 321 (G): N 104.340 104.340 107.149 -2.809 RESID 321 (G): C 170.010 170.010 172.861 -2.851 RESID 321 (G): CA 44.330 44.330 44.319 0.011 RESID 321 (G): H 7.400 7.400 7.346 0.054 RESID 322 (N): N 116.480 116.480 117.127 -0.647 RESID 322 (N): C 171.640 171.640 174.237 -2.597 RESID 322 (N): CA 52.380 52.380 53.722 -1.342 RESID 322 (N): CB 34.920 34.920 38.313 -3.393 RESID 322 (N): H 9.680 9.680 8.614 1.066 RESID 323 (F): N 115.350 115.350 119.967 -4.617 RESID 323 (F): C 174.210 174.210 176.268 -2.058 RESID 323 (F): CA 55.380 55.380 58.020 -2.640 RESID 323 (F): CB 36.620 36.620 40.041 -3.421 RESID 323 (F): H 5.830 5.830 8.080 -2.250 RESID 324 (D): N 123.020 123.020 120.437 2.583 RESID 324 (D): C 173.680 173.680 176.576 -2.896 RESID 324 (D): CA 57.140 57.140 57.137 0.003 RESID 324 (D): CB 40.690 40.690 42.161 -1.471 RESID 325 (T): N 105.520 105.520 110.176 -4.656 RESID 325 (T): C 168.580 168.580 172.034 -3.454 RESID 325 (T): CA 60.900 60.900 62.337 -1.437 RESID 325 (T): CB 65.930 65.930 71.616 -5.686 RESID 325 (T): H 7.510 7.510 7.769 -0.259 RESID 326 (V): N 123.990 123.990 123.750 0.240 RESID 326 (V): C 170.540 170.540 173.826 -3.286 RESID 326 (V): CA 60.760 60.760 61.038 -0.278 RESID 326 (V): CB 34.420 34.420 34.567 -0.147 RESID 326 (V): H 7.590 7.590 8.336 -0.746 RESID 327 (A): N 127.500 127.500 128.029 -0.529 RESID 327 (A): C 171.890 171.890 174.590 -2.700 RESID 327 (A): CA 48.790 48.790 50.304 -1.514 RESID 327 (A): CB 22.630 22.630 23.061 -0.431 RESID 327 (A): H 9.320 9.320 8.634 0.686 RESID 328 (M): N 120.340 120.340 118.910 1.430 RESID 328 (M): C 172.020 172.020 174.721 -2.701 RESID 328 (M): CA 51.980 51.980 54.225 -2.245 RESID 328 (M): H 7.590 7.590 8.401 -0.811 RESID 329 (L): N 125.310 125.310 125.780 -0.470 RESID 329 (L): C 173.050 173.050 177.133 -4.083 RESID 329 (L): CA 52.430 52.430 54.230 -1.800 RESID 329 (L): CB 39.490 39.490 43.538 -4.048 RESID 329 (L): H 8.810 8.810 9.375 -0.565 RESID 330 (R): N 128.670 128.670 122.704 5.966 RESID 330 (R): C 174.170 174.170 176.599 -2.429 RESID 330 (R): CA 55.090 55.090 57.261 -2.171 RESID 331 (G): N 103.730 103.730 103.304 0.426 RESID 331 (G): C 170.600 170.600 174.282 -3.682 RESID 331 (G): CA 44.710 44.710 44.999 -0.289 RESID 331 (G): H 8.530 8.530 8.739 -0.209 RESID 332 (E): N 120.620 120.620 120.676 -0.056 RESID 332 (E): C 170.500 170.500 174.551 -4.051 RESID 332 (E): CA 53.020 53.020 54.716 -1.696 RESID 332 (E): CB 31.000 31.000 31.168 -0.168 RESID 333 (M): N 123.040 123.040 122.295 0.745 RESID 333 (M): C 171.330 171.330 174.209 -2.879 RESID 333 (M): CA 54.800 54.800 55.130 -0.330 RESID 333 (M): CB 32.080 32.080 33.206 -1.126 RESID 333 (M): H 8.110 8.110 8.492 -0.382 RESID 334 (F): N 125.980 125.980 125.545 0.435 RESID 334 (F): C 171.160 171.160 173.983 -2.823 RESID 334 (F): CA 55.140 55.140 56.781 -1.641 RESID 334 (F): CB 42.140 42.140 40.784 1.356 RESID 334 (F): H 8.960 8.960 8.877 0.083 RESID 335 (V): N 122.770 122.770 122.845 -0.075 RESID 335 (V): C 172.130 172.130 174.756 -2.626 RESID 335 (V): CA 60.110 60.110 60.943 -0.833 RESID 335 (V): CB 32.790 32.790 32.122 0.668 RESID 335 (V): H 8.600 8.600 8.781 -0.181 RESID 336 (F): N 124.470 124.470 128.047 -3.577 RESID 336 (F): C 173.710 173.710 174.400 -0.690 RESID 336 (F): CA 56.600 56.600 56.787 -0.187 RESID 336 (F): CB 40.360 40.360 41.944 -1.583 RESID 336 (F): H 8.350 8.350 9.242 -0.892 RESID 337 (K): N 124.820 124.820 123.723 1.097 RESID 337 (K): C 171.000 171.000 176.199 -5.199 RESID 337 (K): CA 56.800 56.800 55.887 0.913 RESID 337 (K): CB 35.580 35.580 35.338 0.242 RESID 338 (E): N 132.800 132.800 126.576 6.224 RESID 338 (E): C 174.450 174.450 176.094 -1.644 RESID 338 (E): CA 58.230 58.230 59.804 -1.574 RESID 338 (E): CB 25.610 25.610 29.319 -3.709 RESID 339 (R): N 123.480 123.480 119.693 3.787 RESID 339 (R): C 172.210 172.210 175.377 -3.167 RESID 339 (R): CA 55.350 55.350 55.433 -0.083 RESID 339 (R): CB 28.510 28.510 30.914 -2.404 RESID 340 (W): N 123.870 123.870 121.253 2.617 RESID 340 (W): C 171.350 171.350 174.414 -3.064 RESID 340 (W): CA 56.500 56.500 56.566 -0.066 RESID 340 (W): CB 32.000 32.000 33.696 -1.696 RESID 340 (W): H 8.620 8.620 8.361 0.259 RESID 341 (F): N 115.800 115.800 116.459 -0.659 RESID 341 (F): C 169.600 169.600 172.849 -3.249 RESID 341 (F): CA 54.890 54.890 55.368 -0.478 RESID 341 (F): CB 41.490 41.490 42.011 -0.521 RESID 341 (F): H 8.970 8.970 8.669 0.301 RESID 342 (W): N 116.890 116.890 120.513 -3.623 RESID 342 (W): C 171.160 171.160 174.438 -3.278 RESID 342 (W): CA 56.050 56.050 55.708 0.342 RESID 342 (W): CB 33.320 33.320 33.947 -0.626 RESID 342 (W): H 9.270 9.270 9.015 0.255 RESID 344 (V): N 120.270 120.270 122.992 -2.722 RESID 344 (V): C 171.570 171.570 173.888 -2.318 RESID 344 (V): CA 58.350 58.350 59.745 -1.395 RESID 344 (V): CB 33.170 33.170 31.321 1.849 RESID 344 (V): H 7.650 7.650 7.972 -0.322 RESID 345 (R): N 123.680 123.680 127.573 -3.893 RESID 345 (R): C 173.020 173.020 175.513 -2.493 RESID 345 (R): CA 54.760 54.760 54.450 0.310 RESID 345 (R): CB 32.120 32.120 32.480 -0.360 RESID 346 (N): N 124.330 124.330 126.041 -1.711 RESID 346 (N): CA 53.290 53.290 53.903 -0.613 RESID 346 (N): H 9.380 9.380 9.186 0.194 RESID 347 (N): N 112.720 112.720 111.843 0.877 RESID 347 (N): C 170.830 170.830 173.644 -2.814 RESID 347 (N): CA 51.920 51.920 54.835 -2.915 RESID 347 (N): CB 36.400 36.400 38.133 -1.733 RESID 347 (N): H 8.750 8.750 8.804 -0.054 RESID 348 (Q): N 113.940 113.940 116.243 -2.303 RESID 348 (Q): C 171.870 171.870 174.583 -2.713 RESID 348 (Q): CA 52.950 52.950 54.594 -1.644 RESID 348 (Q): CB 31.010 31.010 32.942 -1.932 RESID 348 (Q): H 7.050 7.050 7.385 -0.335 RESID 349 (V): N 124.270 124.270 123.726 0.544 RESID 349 (V): C 174.380 174.380 175.947 -1.567 RESID 349 (V): CA 62.160 62.160 62.333 -0.173 RESID 349 (V): CB 30.660 30.660 31.589 -0.929 RESID 349 (V): H 8.540 8.540 8.696 -0.156 RESID 350 (M): N 128.170 128.170 127.505 0.665 RESID 350 (M): C 173.040 173.040 176.628 -3.588 RESID 350 (M): CA 55.400 55.400 56.275 -0.875 RESID 350 (M): CB 32.370 32.370 34.000 -1.630 RESID 350 (M): H 8.010 8.010 8.917 -0.907 RESID 351 (D): N 121.540 121.540 121.427 0.113 RESID 351 (D): C 174.270 174.270 176.794 -2.524 RESID 351 (D): CA 55.060 55.060 55.538 -0.477 RESID 351 (D): CB 39.610 39.610 41.544 -1.934 RESID 352 (G): N 110.480 110.480 108.323 2.157 RESID 352 (G): C 169.810 169.810 173.635 -3.825 RESID 352 (G): CA 43.460 43.460 44.974 -1.514 RESID 352 (G): H 8.430 8.430 8.556 -0.126 RESID 353 (Y): N 116.590 116.590 122.266 -5.676 RESID 353 (Y): C 170.540 170.540 174.363 -3.823 RESID 353 (Y): CA 55.880 55.880 54.815 1.065 RESID 353 (Y): CB 36.450 36.450 37.913 -1.463 RESID 353 (Y): H 7.140 7.140 7.375 -0.235 RESID 355 (M): N 119.690 119.690 123.676 -3.986 RESID 355 (M): C 169.770 169.770 173.743 -3.973 RESID 355 (M): CA 51.790 51.790 52.085 -0.295 RESID 355 (M): CB 34.580 34.580 35.744 -1.164 RESID 355 (M): H 8.320 8.320 7.810 0.510 RESID 357 (I): N 128.410 128.410 125.275 3.135 RESID 357 (I): C 175.580 175.580 177.610 -2.030 RESID 357 (I): CA 64.980 64.980 65.597 -0.618 RESID 357 (I): CB 38.690 38.690 37.699 0.991 RESID 357 (I): H 9.000 9.000 8.985 0.015 RESID 358 (G): N 103.620 103.620 104.190 -0.570 RESID 358 (G): C 172.130 172.130 175.217 -3.087 RESID 358 (G): CA 44.490 44.490 46.145 -1.655 RESID 358 (G): H 8.620 8.620 8.592 0.028 RESID 359 (Q): N 116.900 116.900 118.646 -1.746 RESID 359 (Q): C 172.420 172.420 176.822 -4.402 RESID 359 (Q): CA 55.160 55.160 57.890 -2.730 RESID 359 (Q): CB 27.940 27.940 29.085 -1.145 RESID 359 (Q): H 7.320 7.320 7.847 -0.527 RESID 362 (R): N 123.330 123.330 123.611 -0.281 RESID 362 (R): C 173.930 173.930 176.492 -2.562 RESID 362 (R): CA 58.710 58.710 57.599 1.111 RESID 362 (R): CB 28.120 28.120 29.033 -0.913 RESID 363 (G): N 113.280 113.280 112.763 0.517 RESID 363 (G): C 172.320 172.320 172.680 -0.360 RESID 363 (G): CA 43.440 43.440 44.673 -1.233 RESID 363 (G): H 8.560 8.560 8.115 0.445 RESID 364 (L): N 120.390 120.390 122.539 -2.149 RESID 364 (L): CA 55.550 55.550 51.707 3.843 RESID 364 (L): CB 39.720 39.720 42.234 -2.514 RESID 364 (L): H 7.630 7.630 7.582 0.048 RESID 366 (A): N 112.730 112.730 119.784 -7.054 RESID 366 (A): C 174.680 174.680 176.959 -2.279 RESID 366 (A): CA 49.610 49.610 51.552 -1.942 RESID 366 (A): CB 19.060 19.060 19.826 -0.766 RESID 366 (A): H 7.000 7.000 8.024 -1.024 RESID 367 (S): N 112.050 112.050 114.684 -2.634 RESID 367 (S): C 173.030 173.030 173.598 -0.568 RESID 367 (S): CA 57.110 57.110 59.943 -2.833 RESID 367 (S): CB 59.200 59.200 62.011 -2.811 RESID 367 (S): H 8.090 8.090 8.555 -0.465 RESID 368 (I): N 114.470 114.470 117.122 -2.652 RESID 368 (I): C 172.110 172.110 174.362 -2.252 RESID 368 (I): CA 60.510 60.510 58.993 1.517 RESID 368 (I): CB 37.590 37.590 39.021 -1.431 RESID 368 (I): H 7.600 7.600 7.939 -0.339 RESID 369 (N): N 114.340 114.340 117.907 -3.567 RESID 369 (N): CA 54.010 54.010 54.508 -0.498 RESID 369 (N): CB 40.450 40.450 42.330 -1.880 RESID 369 (N): H 9.190 9.190 8.910 0.280 RESID 370 (T): N 109.290 109.290 112.152 -2.862 RESID 370 (T): C 167.900 167.900 172.059 -4.159 RESID 370 (T): CA 61.130 61.130 61.693 -0.563 RESID 370 (T): CB 67.520 67.520 72.688 -5.168 RESID 370 (T): H 7.470 7.470 7.970 -0.500 RESID 371 (A): N 126.300 126.300 124.535 1.765 RESID 371 (A): C 172.740 172.740 174.592 -1.852 RESID 371 (A): CA 49.920 49.920 51.967 -2.047 RESID 371 (A): CB 22.420 22.420 21.715 0.705 RESID 371 (A): H 8.670 8.670 8.520 0.150 RESID 372 (Y): N 117.070 117.070 118.204 -1.134 RESID 372 (Y): C 167.960 167.960 172.859 -4.899 RESID 372 (Y): CA 55.360 55.360 56.559 -1.199 RESID 372 (Y): CB 39.450 39.450 39.745 -0.294 RESID 372 (Y): H 8.850 8.850 8.153 0.697 RESID 373 (E): N 122.650 122.650 121.079 1.571 RESID 373 (E): C 172.140 172.140 175.547 -3.407 RESID 373 (E): CA 53.000 53.000 54.348 -1.348 RESID 373 (E): CB 30.020 30.020 31.495 -1.475 RESID 374 (R): N 123.910 123.910 125.294 -1.384 RESID 374 (R): C 174.590 174.590 176.125 -1.535 RESID 374 (R): CA 53.660 53.660 53.641 0.019 RESID 374 (R): CB 29.900 29.900 32.397 -2.497 RESID 375 (K): N 121.670 121.670 119.653 2.017 RESID 375 (K): C 174.370 174.370 177.349 -2.979 RESID 375 (K): CA 58.770 58.770 58.765 0.005 RESID 375 (K): CB 30.340 30.340 32.317 -1.977 RESID 376 (D): N 114.870 114.870 116.336 -1.466 RESID 376 (D): C 174.310 174.310 177.208 -2.898 RESID 376 (D): CA 52.210 52.210 54.594 -2.384 RESID 376 (D): CB 38.190 38.190 41.124 -2.934 RESID 377 (G): N 109.050 109.050 109.094 -0.044 RESID 377 (G): C 171.700 171.700 173.933 -2.233 RESID 377 (G): CA 43.560 43.560 44.766 -1.206 RESID 377 (G): H 7.920 7.920 7.677 0.243 RESID 378 (K): N 119.440 119.440 120.673 -1.233 RESID 378 (K): C 172.100 172.100 174.969 -2.869 RESID 378 (K): CA 55.820 55.820 53.934 1.886 RESID 378 (K): CB 30.130 30.130 34.565 -4.435 RESID 379 (F): N 119.230 119.230 118.298 0.932 RESID 379 (F): C 171.750 171.750 174.901 -3.151 RESID 379 (F): CA 51.660 51.660 56.506 -4.846 RESID 379 (F): CB 38.840 38.840 39.224 -0.384 RESID 379 (F): H 8.500 8.500 8.093 0.407 RESID 380 (V): N 123.080 123.080 122.494 0.586 RESID 380 (V): C 171.660 171.660 174.662 -3.002 RESID 380 (V): CA 59.300 59.300 61.028 -1.728 RESID 380 (V): CB 30.940 30.940 31.715 -0.775 RESID 380 (V): H 8.740 8.740 8.619 0.121 RESID 381 (F): N 122.010 122.010 126.558 -4.548 RESID 381 (F): C 172.770 172.770 174.854 -2.084 RESID 381 (F): CA 55.060 55.060 56.113 -1.053 RESID 381 (F): CB 42.870 42.870 41.664 1.206 RESID 381 (F): H 8.710 8.710 9.373 -0.663 RESID 382 (F): N 119.140 119.140 122.552 -3.412 RESID 382 (F): C 173.300 173.300 174.077 -0.777 RESID 382 (F): CA 56.280 56.280 57.354 -1.074 RESID 382 (F): CB 40.680 40.680 43.044 -2.365 RESID 382 (F): H 8.780 8.780 9.546 -0.766 RESID 383 (K): N 121.980 121.980 124.472 -2.492 RESID 383 (K): C 173.400 173.400 176.364 -2.964 RESID 383 (K): CA 56.600 56.600 55.545 1.055 RESID 383 (K): CB 33.860 33.860 34.530 -0.670 RESID 384 (G): N 121.230 121.230 117.290 3.940 RESID 384 (G): C 170.470 170.470 174.062 -3.592 RESID 384 (G): CA 46.330 46.330 47.041 -0.711 RESID 384 (G): H 9.090 9.090 9.079 0.011 RESID 385 (D): N 123.940 123.940 123.940 0.000 RESID 385 (D): C 172.720 172.720 175.715 -2.995 RESID 385 (D): CA 52.120 52.120 53.768 -1.648 RESID 385 (D): CB 37.900 37.900 41.640 -3.740 RESID 386 (K): N 118.020 118.020 119.706 -1.686 RESID 386 (K): C 172.130 172.130 174.787 -2.657 RESID 386 (K): CA 53.240 53.240 54.579 -1.339 RESID 386 (K): CB 36.030 36.030 34.476 1.554 RESID 387 (H): N 112.460 112.460 117.154 -4.694 RESID 387 (H): C 169.230 169.230 173.235 -4.005 RESID 387 (H): CA 53.270 53.270 53.745 -0.475 RESID 387 (H): CB 30.880 30.880 32.482 -1.602 RESID 387 (H): H 8.180 8.180 8.539 -0.359 RESID 388 (W): N 121.170 121.170 121.557 -0.387 RESID 388 (W): C 170.610 170.610 174.736 -4.126 RESID 388 (W): CA 58.100 58.100 56.137 1.963 RESID 388 (W): CB 34.210 34.210 32.507 1.703 RESID 388 (W): H 9.160 9.160 9.256 -0.096 RESID 389 (V): CA 59.630 59.630 61.018 -1.388 RESID 389 (V): CB 31.780 31.780 31.828 -0.048 RESID 391 (D): N 121.310 121.310 125.655 -4.345 RESID 391 (D): C 173.460 173.460 176.337 -2.877 RESID 391 (D): CA 51.080 51.080 53.755 -2.675 RESID 391 (D): CB 39.890 39.890 40.977 -1.087 RESID 392 (E): N 124.540 124.540 124.776 -0.236 RESID 392 (E): CA 58.220 58.220 59.330 -1.110 RESID 394 (S): N 116.210 116.210 115.836 0.374 RESID 394 (S): C 170.920 170.920 172.865 -1.945 RESID 394 (S): CA 56.680 56.680 57.467 -0.787 RESID 394 (S): CB 62.780 62.780 64.977 -2.197 RESID 394 (S): H 8.210 8.210 7.891 0.319 RESID 395 (L): N 133.510 133.510 126.727 6.783 RESID 395 (L): C 173.970 173.970 175.777 -1.807 RESID 395 (L): CA 54.170 54.170 53.733 0.437 RESID 395 (L): CB 39.540 39.540 42.325 -2.784 RESID 395 (L): H 8.640 8.640 8.581 0.059 RESID 396 (E): N 130.330 130.330 126.460 3.870 RESID 396 (E): C 171.360 171.360 174.571 -3.211 RESID 396 (E): CA 54.100 54.100 55.123 -1.022 RESID 396 (E): CB 28.120 28.120 29.102 -0.983 RESID 398 (G): N 109.700 109.700 109.956 -0.256 RESID 398 (G): CA 44.040 44.040 44.893 -0.853 RESID 398 (G): H 8.540 8.540 8.626 -0.086 RESID 399 (Y): N 117.160 117.160 119.123 -1.963 RESID 399 (Y): C 170.500 170.500 174.036 -3.536 RESID 399 (Y): CA 55.970 55.970 54.750 1.220 RESID 399 (Y): CB 36.750 36.750 39.614 -2.864 RESID 399 (Y): H 7.290 7.290 7.831 -0.541 RESID 401 (K): N 116.010 116.010 118.690 -2.680 RESID 401 (K): C 173.160 173.160 175.164 -2.004 RESID 401 (K): CA 53.050 53.050 54.260 -1.210 RESID 401 (K): CB 36.600 36.600 35.334 1.266 RESID 402 (H): N 125.670 125.670 118.060 7.610 RESID 402 (H): C 175.960 175.960 177.387 -1.427 RESID 402 (H): CA 56.810 56.810 57.071 -0.261 RESID 402 (H): CB 29.700 29.700 30.207 -0.507 RESID 402 (H): H 9.090 9.090 8.419 0.671 RESID 403 (I): N 125.460 125.460 122.687 2.773 RESID 403 (I): C 175.500 175.500 177.591 -2.091 RESID 403 (I): CA 64.820 64.820 65.832 -1.012 RESID 403 (I): CB 36.370 36.370 37.617 -1.247 RESID 403 (I): H 8.360 8.360 8.374 -0.014 RESID 405 (E): N 115.940 115.940 117.874 -1.934 RESID 405 (E): C 175.530 175.530 177.446 -1.916 RESID 405 (E): CA 55.550 55.550 57.436 -1.886 RESID 405 (E): CB 27.770 27.770 30.047 -2.277 RESID 406 (L): N 122.370 122.370 119.600 2.770 RESID 406 (L): C 173.990 173.990 176.566 -2.576 RESID 406 (L): CA 56.460 56.460 55.336 1.124 RESID 406 (L): CB 40.450 40.450 43.082 -2.632 RESID 406 (L): H 7.790 7.790 7.422 0.368 RESID 407 (G): N 100.420 100.420 103.963 -3.543 RESID 407 (G): C 168.370 168.370 172.321 -3.951 RESID 407 (G): CA 43.710 43.710 44.994 -1.284 RESID 407 (G): H 6.570 6.570 7.167 -0.597 RESID 408 (R): N 119.880 119.880 122.723 -2.843 RESID 408 (R): C 174.320 174.320 176.665 -2.345 RESID 408 (R): CA 55.360 55.360 55.764 -0.404 RESID 408 (R): CB 30.230 30.230 31.190 -0.960 RESID 409 (G): N 110.180 110.180 112.075 -1.895 RESID 409 (G): C 171.480 171.480 174.198 -2.718 RESID 409 (G): CA 44.660 44.660 44.825 -0.165 RESID 409 (G): H 8.470 8.470 8.702 -0.232 RESID 410 (L): N 120.260 120.260 122.463 -2.203 RESID 410 (L): C 171.460 171.460 174.961 -3.501 RESID 410 (L): CA 51.350 51.350 51.951 -0.601 RESID 410 (L): CB 39.050 39.050 41.505 -2.455 RESID 410 (L): H 7.370 7.370 7.324 0.046 RESID 412 (T): N 107.350 107.350 115.838 -8.488 RESID 412 (T): C 171.370 171.370 174.510 -3.140 RESID 412 (T): CA 60.430 60.430 62.759 -2.329 RESID 412 (T): CB 68.450 68.450 68.286 0.164 RESID 412 (T): H 8.020 8.020 8.437 -0.417 RESID 413 (D): N 119.010 119.010 120.710 -1.700 RESID 413 (D): C 171.650 171.650 176.389 -4.739 RESID 413 (D): CA 53.640 53.640 55.071 -1.431 RESID 413 (D): CB 39.170 39.170 41.738 -2.568 RESID 414 (K): N 116.840 116.840 117.040 -0.200 RESID 414 (K): C 169.410 169.410 174.462 -5.052 RESID 414 (K): CA 54.200 54.200 55.731 -1.531 RESID 414 (K): CB 31.610 31.610 34.440 -2.830 RESID 415 (I): N 118.470 118.470 118.981 -0.511 RESID 415 (I): C 172.080 172.080 175.031 -2.951 RESID 415 (I): CA 58.060 58.060 59.373 -1.313 RESID 415 (I): CB 38.030 38.030 40.306 -2.276 RESID 415 (I): H 8.990 8.990 8.507 0.483 RESID 416 (D): N 122.450 122.450 124.428 -1.978 RESID 416 (D): C 172.090 172.090 175.434 -3.344 RESID 416 (D): CA 56.180 56.180 55.629 0.551 RESID 416 (D): CB 40.360 40.360 43.847 -3.487 RESID 417 (A): N 113.150 113.150 120.224 -7.074 RESID 417 (A): C 171.870 171.870 174.917 -3.047 RESID 417 (A): CA 50.320 50.320 51.718 -1.398 RESID 417 (A): CB 19.100 19.100 22.663 -3.563 RESID 417 (A): H 7.370 7.370 7.807 -0.437 RESID 418 (A): N 124.680 124.680 123.756 0.924 RESID 418 (A): C 171.250 171.250 175.299 -4.049 RESID 418 (A): CA 49.990 49.990 50.741 -0.751 RESID 418 (A): CB 21.570 21.570 20.348 1.222 RESID 418 (A): H 8.000 8.000 8.450 -0.450 RESID 419 (L): N 123.840 123.840 125.205 -1.365 RESID 419 (L): C 171.530 171.530 174.434 -2.904 RESID 419 (L): CA 52.160 52.160 53.613 -1.453 RESID 419 (L): CB 44.410 44.410 46.243 -1.833 RESID 419 (L): H 8.770 8.770 8.910 -0.140 RESID 420 (F): N 128.490 128.490 127.163 1.327 RESID 420 (F): C 171.110 171.110 174.703 -3.593 RESID 420 (F): CA 57.140 57.140 55.622 1.518 RESID 420 (F): CB 38.020 38.020 40.555 -2.535 RESID 420 (F): H 8.970 8.970 8.582 0.388 RESID 421 (W): N 134.400 134.400 132.003 2.397 RESID 421 (W): C 170.620 170.620 175.624 -5.004 RESID 421 (W): CA 54.450 54.450 57.388 -2.938 RESID 421 (W): CB 27.920 27.920 29.348 -1.427 RESID 421 (W): H 8.980 8.980 9.416 -0.436 RESID 422 (M): N 124.640 124.640 125.136 -0.496 RESID 422 (M): C 171.890 171.890 175.029 -3.139 RESID 422 (M): CA 58.440 58.440 60.115 -1.675 RESID 422 (M): CB 29.010 29.010 29.759 -0.749 RESID 422 (M): H 6.990 6.990 7.806 -0.816 RESID 424 (N): N 108.180 108.180 113.225 -5.045 RESID 424 (N): C 173.660 173.660 175.874 -2.214 RESID 424 (N): CA 50.510 50.510 52.526 -2.016 RESID 424 (N): CB 38.140 38.140 38.711 -0.571 RESID 424 (N): H 6.970 6.970 8.452 -1.482 RESID 425 (G): N 109.250 109.250 109.343 -0.093 RESID 425 (G): C 171.710 171.710 173.809 -2.099 RESID 425 (G): CA 45.650 45.650 45.776 -0.126 RESID 425 (G): H 8.190 8.190 8.463 -0.273 RESID 426 (K): N 121.410 121.410 119.661 1.749 RESID 426 (K): C 170.680 170.680 175.441 -4.761 RESID 426 (K): CA 53.910 53.910 54.486 -0.576 RESID 426 (K): CB 32.100 32.100 35.595 -3.495 RESID 427 (T): N 115.760 115.760 117.353 -1.593 RESID 427 (T): C 170.690 170.690 173.931 -3.241 RESID 427 (T): CA 60.170 60.170 61.424 -1.254 RESID 427 (T): CB 69.720 69.720 69.246 0.474 RESID 427 (T): H 7.970 7.970 8.475 -0.505 RESID 428 (Y): N 124.420 124.420 124.363 0.057 RESID 428 (Y): C 171.450 171.450 174.116 -2.666 RESID 428 (Y): CA 54.820 54.820 55.883 -1.062 RESID 428 (Y): CB 39.570 39.570 39.917 -0.347 RESID 428 (Y): H 9.400 9.400 9.356 0.044 RESID 429 (F): N 119.010 119.010 123.248 -4.238 RESID 429 (F): C 172.380 172.380 174.644 -2.264 RESID 429 (F): CA 53.640 53.640 57.311 -3.671 RESID 429 (F): CB 40.240 40.240 40.407 -0.167 RESID 429 (F): H 8.550 8.550 9.293 -0.743 RESID 430 (F): N 122.000 122.000 124.580 -2.580 RESID 430 (F): C 172.420 172.420 174.220 -1.800 RESID 430 (F): CA 56.280 56.280 57.162 -0.882 RESID 430 (F): CB 39.400 39.400 41.146 -1.746 RESID 430 (F): H 9.260 9.260 9.505 -0.245 RESID 431 (R): N 123.290 123.290 123.564 -0.274 RESID 431 (R): C 173.080 173.080 176.580 -3.500 RESID 431 (R): CA 53.920 53.920 54.570 -0.650 RESID 431 (R): CB 30.370 30.370 31.811 -1.441 RESID 432 (G): N 121.860 121.860 118.207 3.653 RESID 432 (G): C 171.980 171.980 174.176 -2.196 RESID 432 (G): CA 46.490 46.490 47.018 -0.528 RESID 432 (G): H 9.930 9.930 9.875 0.055 RESID 433 (N): N 127.000 127.000 123.091 3.909 RESID 433 (N): C 172.050 172.050 174.575 -2.525 RESID 433 (N): CA 50.730 50.730 52.422 -1.692 RESID 433 (N): CB 36.350 36.350 38.944 -2.594 RESID 433 (N): H 8.440 8.440 8.538 -0.098 RESID 434 (K): N 119.690 119.690 121.011 -1.321 RESID 434 (K): C 172.350 172.350 174.182 -1.832 RESID 434 (K): CA 53.660 53.660 55.073 -1.413 RESID 434 (K): CB 36.440 36.440 36.279 0.161 RESID 435 (Y): N 116.080 116.080 119.406 -3.326 RESID 435 (Y): C 169.690 169.690 173.705 -4.015 RESID 435 (Y): CA 54.850 54.850 55.590 -0.740 RESID 435 (Y): CB 41.040 41.040 41.453 -0.413 RESID 435 (Y): H 8.840 8.840 8.904 -0.064 RESID 436 (Y): N 118.380 118.380 121.743 -3.363 RESID 436 (Y): C 170.720 170.720 174.868 -4.148 RESID 436 (Y): CA 56.300 56.300 56.401 -0.101 RESID 436 (Y): CB 39.600 39.600 41.817 -2.217 RESID 436 (Y): H 9.200 9.200 9.716 -0.516 RESID 437 (R): N 124.500 124.500 124.627 -0.127 RESID 437 (R): C 169.600 169.600 174.832 -5.232 RESID 437 (R): CA 54.200 54.200 54.529 -0.329 RESID 437 (R): CB 29.870 29.870 30.688 -0.818 RESID 438 (F): N 130.100 130.100 127.504 2.596 RESID 438 (F): C 169.500 169.500 173.595 -4.095 RESID 438 (F): CA 56.250 56.250 57.246 -0.996 RESID 438 (F): CB 41.900 41.900 41.226 0.674 RESID 438 (F): H 9.480 9.480 9.159 0.321 RESID 439 (N): N 125.960 125.960 125.892 0.068 RESID 439 (N): C 172.650 172.650 175.647 -2.997 RESID 439 (N): CA 50.680 50.680 51.145 -0.466 RESID 439 (N): CB 37.910 37.910 38.397 -0.487 RESID 439 (N): H 7.610 7.610 8.324 -0.714 RESID 440 (E): N 125.770 125.770 125.435 0.335 RESID 440 (E): C 175.540 175.540 178.413 -2.873 RESID 440 (E): CA 57.760 57.760 60.074 -2.314 RESID 440 (E): CB 28.320 28.320 29.539 -1.219 RESID 441 (E): N 119.290 119.290 118.071 1.219 RESID 441 (E): C 175.520 175.520 177.462 -1.942 RESID 441 (E): CA 58.290 58.290 58.380 -0.090 RESID 441 (E): CB 27.540 27.540 29.157 -1.617 RESID 442 (L): N 117.230 117.230 116.620 0.610 RESID 442 (L): C 173.760 173.760 176.538 -2.778 RESID 442 (L): CA 53.190 53.190 54.095 -0.905 RESID 442 (L): CB 40.410 40.410 43.212 -2.802 RESID 442 (L): H 7.240 7.240 7.505 -0.265 RESID 443 (R): N 115.940 115.940 115.759 0.181 RESID 443 (R): C 172.310 172.310 174.689 -2.379 RESID 443 (R): CA 55.520 55.520 57.036 -1.516 RESID 443 (R): CB 24.640 24.640 27.744 -3.104 RESID 444 (A): N 118.710 118.710 118.234 0.476 RESID 444 (A): C 173.970 173.970 175.325 -1.355 RESID 444 (A): CA 50.190 50.190 51.361 -1.171 RESID 444 (A): CB 20.880 20.880 22.789 -1.909 RESID 444 (A): H 6.940 6.940 7.114 -0.174 RESID 445 (V): N 124.050 124.050 118.739 5.311 RESID 445 (V): C 172.770 172.770 176.025 -3.255 RESID 445 (V): CA 61.800 61.800 61.130 0.670 RESID 445 (V): CB 31.490 31.490 32.745 -1.255 RESID 445 (V): H 8.190 8.190 8.381 -0.191 RESID 446 (D): N 128.650 128.650 126.755 1.895 RESID 446 (D): C 174.230 174.230 176.049 -1.819 RESID 446 (D): CA 54.170 54.170 54.548 -0.378 RESID 446 (D): CB 40.640 40.640 41.666 -1.026 RESID 447 (S): N 115.550 115.550 115.819 -0.269 RESID 447 (S): CA 59.650 59.650 59.519 0.132 RESID 447 (S): CB 62.220 62.220 63.760 -1.540 RESID 447 (S): H 8.400 8.400 8.261 0.139 RESID 448 (E): N 116.070 116.070 117.789 -1.719 RESID 448 (E): C 171.320 171.320 174.357 -3.037 RESID 448 (E): CA 56.740 56.740 57.662 -0.922 RESID 448 (E): CB 25.820 25.820 29.558 -3.738 RESID 449 (Y): N 116.070 116.070 118.164 -2.094 RESID 449 (Y): C 170.400 170.400 173.933 -3.533 RESID 449 (Y): CA 55.960 55.960 55.361 0.599 RESID 449 (Y): CB 36.930 36.930 39.329 -2.399 RESID 449 (Y): H 7.450 7.450 7.500 -0.050 RESID 451 (K): N 118.500 118.500 117.911 0.589 RESID 451 (K): C 171.490 171.490 175.359 -3.869 RESID 451 (K): CA 53.420 53.420 54.319 -0.899 RESID 451 (K): CB 35.480 35.480 34.774 0.706 RESID 452 (N): N 120.060 120.060 119.235 0.825 RESID 452 (N): C 173.910 173.910 176.913 -3.003 RESID 452 (N): CA 52.780 52.780 53.281 -0.501 RESID 452 (N): CB 38.880 38.880 38.442 0.438 RESID 452 (N): H 8.480 8.480 8.377 0.103 RESID 453 (I): N 124.000 124.000 126.791 -2.791 RESID 453 (I): C 173.170 173.170 176.477 -3.307 RESID 453 (I): CA 63.060 63.060 63.426 -0.366 RESID 453 (I): CB 38.930 38.930 38.394 0.536 RESID 453 (I): H 8.390 8.390 8.969 -0.579 RESID 454 (K): N 123.470 123.470 119.872 3.598 RESID 454 (K): C 174.400 174.400 177.202 -2.802 RESID 454 (K): CA 57.370 57.370 58.554 -1.184 RESID 454 (K): CB 30.070 30.070 32.005 -1.935 RESID 455 (V): N 118.870 118.870 117.306 1.564 RESID 455 (V): CA 64.620 64.620 64.478 0.142 RESID 455 (V): CB 31.280 31.280 31.671 -0.391 RESID 455 (V): H 7.440 7.440 7.426 0.014 RESID 458 (G): N 113.440 113.440 112.749 0.691 RESID 458 (G): C 171.660 171.660 174.294 -2.634 RESID 458 (G): CA 43.320 43.320 44.860 -1.540 RESID 458 (G): H 8.570 8.570 8.494 0.076 RESID 459 (I): N 125.290 125.290 124.020 1.270 RESID 459 (I): C 171.640 171.640 173.963 -2.323 RESID 459 (I): CA 50.850 50.850 57.102 -6.252 RESID 459 (I): CB 40.940 40.940 37.407 3.533 RESID 459 (I): H 7.920 7.920 7.872 0.048 RESID 461 (E): N 112.780 112.780 121.981 -9.201 RESID 461 (E): C 173.420 173.420 176.153 -2.733 RESID 461 (E): CA 54.490 54.490 56.912 -2.422 RESID 461 (E): CB 28.310 28.310 30.001 -1.691 RESID 462 (S): N 112.080 112.080 114.397 -2.317 RESID 462 (S): C 173.440 173.440 172.455 0.985 RESID 462 (S): CA 57.140 57.140 58.006 -0.866 RESID 462 (S): CB 61.250 61.250 61.985 -0.735 RESID 462 (S): H 8.430 8.430 8.536 -0.106 RESID 464 (R): N 112.600 112.600 117.802 -5.202 RESID 464 (R): C 175.580 175.580 175.096 0.484 RESID 464 (R): CA 53.890 53.890 55.397 -1.507 RESID 464 (R): CB 30.160 30.160 32.930 -2.770 RESID 465 (G): N 107.330 107.330 106.236 1.094 RESID 465 (G): C 169.370 169.370 171.849 -2.479 RESID 465 (G): CA 44.460 44.460 45.951 -1.491 RESID 465 (G): H 7.830 7.830 7.761 0.069 RESID 466 (S): N 118.470 118.470 116.952 1.518 RESID 466 (S): C 170.800 170.800 173.162 -2.362 RESID 466 (S): CA 55.030 55.030 56.969 -1.940 RESID 466 (S): CB 63.420 63.420 64.662 -1.242 RESID 466 (S): H 9.370 9.370 8.488 0.882 RESID 467 (F): N 119.370 119.370 120.193 -0.823 RESID 467 (F): C 170.940 170.940 174.038 -3.098 RESID 467 (F): CA 54.910 54.910 56.325 -1.415 RESID 467 (F): CB 38.560 38.560 42.115 -3.555 RESID 467 (F): H 8.050 8.050 8.678 -0.628 RESID 468 (M): N 121.000 121.000 122.432 -1.432 RESID 468 (M): C 174.340 174.340 176.462 -2.122 RESID 468 (M): CA 54.890 54.890 55.296 -0.406 RESID 468 (M): CB 33.420 33.420 34.381 -0.961 RESID 468 (M): H 9.290 9.290 8.875 0.415 RESID 469 (G): N 109.250 109.250 112.071 -2.821 RESID 469 (G): C 172.270 172.270 175.739 -3.469 RESID 469 (G): CA 44.080 44.080 44.477 -0.397 RESID 469 (G): H 8.890 8.890 9.144 -0.254 RESID 471 (D): N 119.270 119.270 118.512 0.758 RESID 471 (D): C 173.540 173.540 176.175 -2.635 RESID 471 (D): CA 52.330 52.330 54.100 -1.770 RESID 471 (D): CB 40.220 40.220 42.029 -1.809 RESID 473 (V): N 123.700 123.700 114.526 9.174 RESID 473 (V): C 172.150 172.150 175.112 -2.962 RESID 473 (V): CA 64.390 64.390 64.331 0.060 RESID 473 (V): CB 30.340 30.340 32.888 -2.548 RESID 473 (V): H 8.160 8.160 8.586 -0.426 RESID 474 (F): N 115.610 115.610 117.855 -2.245 RESID 474 (F): C 173.070 173.070 173.895 -0.825 RESID 474 (F): CA 55.170 55.170 56.131 -0.961 RESID 474 (F): CB 41.090 41.090 42.184 -1.094 RESID 474 (F): H 7.700 7.700 8.748 -1.048 RESID 475 (T): N 119.160 119.160 118.659 0.501 RESID 475 (T): C 169.600 169.600 172.795 -3.195 RESID 475 (T): CA 61.740 61.740 61.562 0.178 RESID 475 (T): CB 69.930 69.930 70.667 -0.737 RESID 475 (T): H 9.230 9.230 9.182 0.048 RESID 476 (Y): N 124.650 124.650 124.143 0.507 RESID 476 (Y): C 171.710 171.710 174.734 -3.024 RESID 476 (Y): CA 55.920 55.920 56.042 -0.122 RESID 476 (Y): CB 39.570 39.570 39.717 -0.147 RESID 476 (Y): H 9.090 9.090 9.186 -0.096 RESID 477 (F): N 116.510 116.510 123.113 -6.603 RESID 477 (F): C 172.140 172.140 174.421 -2.281 RESID 477 (F): CA 55.440 55.440 56.811 -1.371 RESID 477 (F): CB 41.910 41.910 42.443 -0.533 RESID 477 (F): H 8.560 8.560 9.380 -0.820 RESID 478 (Y): N 121.900 121.900 126.903 -5.003 RESID 478 (Y): C 171.560 171.560 173.636 -2.076 RESID 478 (Y): CA 55.640 55.640 57.015 -1.375 RESID 478 (Y): CB 41.640 41.640 41.944 -0.304 RESID 478 (Y): H 8.900 8.900 9.402 -0.502 RESID 479 (K): N 127.120 127.120 128.236 -1.116 RESID 479 (K): C 174.000 174.000 175.468 -1.468 RESID 479 (K): CA 57.780 57.780 56.014 1.766 RESID 479 (K): CB 34.960 34.960 35.106 -0.146 RESID 482 (K): N 123.810 123.810 117.175 6.635 RESID 482 (K): C 170.590 170.590 174.485 -3.895 RESID 482 (K): CA 54.310 54.310 54.840 -0.530 RESID 482 (K): CB 35.710 35.710 36.149 -0.439 RESID 483 (Y): N 113.720 113.720 115.979 -2.259 RESID 483 (Y): C 169.810 169.810 173.309 -3.499 RESID 483 (Y): CA 54.790 54.790 55.363 -0.573 RESID 483 (Y): CB 41.920 41.920 41.653 0.267 RESID 483 (Y): H 8.390 8.390 8.146 0.244 RESID 484 (W): N 120.770 120.770 121.391 -0.621 RESID 484 (W): C 170.690 170.690 175.237 -4.547 RESID 484 (W): CA 57.990 57.990 56.054 1.936 RESID 484 (W): CB 33.890 33.890 33.762 0.128 RESID 484 (W): H 9.390 9.390 9.493 -0.103 RESID 486 (F): N 130.520 130.520 127.785 2.735 RESID 486 (F): C 170.400 170.400 173.411 -3.011 RESID 486 (F): CA 57.120 57.120 56.960 0.160 RESID 486 (F): CB 40.990 40.990 40.767 0.223 RESID 486 (F): H 9.770 9.770 9.409 0.361 RESID 487 (N): N 127.350 127.350 126.841 0.509 RESID 487 (N): C 171.720 171.720 175.638 -3.918 RESID 487 (N): CA 51.960 51.960 52.370 -0.410 RESID 487 (N): CB 38.330 38.330 39.044 -0.714 RESID 487 (N): H 7.990 7.990 7.879 0.111 RESID 488 (N): N 125.310 125.310 126.373 -1.063 RESID 488 (N): C 172.670 172.670 176.881 -4.211 RESID 488 (N): CA 54.580 54.580 55.593 -1.013 RESID 488 (N): CB 37.510 37.510 38.234 -0.724 RESID 488 (N): H 8.790 8.790 8.866 -0.076 RESID 489 (Q): N 118.250 118.250 119.030 -0.780 RESID 489 (Q): C 174.930 174.930 176.897 -1.967 RESID 489 (Q): CA 56.590 56.590 57.984 -1.394 RESID 489 (Q): CB 26.950 26.950 29.005 -2.055 RESID 489 (Q): H 8.350 8.350 8.013 0.337 RESID 490 (K): N 117.080 117.080 117.422 -0.342 RESID 490 (K): C 172.560 172.560 176.733 -4.173 RESID 490 (K): CA 55.200 55.200 55.897 -0.697 RESID 490 (K): CB 32.190 32.190 33.608 -1.418 RESID 491 (L): N 116.330 116.330 118.634 -2.304 RESID 491 (L): C 172.100 172.100 174.615 -2.515 RESID 491 (L): CA 54.410 54.410 55.796 -1.386 RESID 491 (L): CB 36.110 36.110 41.289 -5.179 RESID 491 (L): H 7.720 7.720 7.928 -0.208 RESID 492 (K): N 112.210 112.210 116.671 -4.461 RESID 492 (K): C 174.000 174.000 175.093 -1.093 RESID 492 (K): CA 53.920 53.920 54.711 -0.791 RESID 492 (K): CB 35.050 35.050 36.429 -1.379 RESID 493 (V): N 124.290 124.290 125.621 -1.331 RESID 493 (V): C 172.770 172.770 176.142 -3.372 RESID 493 (V): CA 62.620 62.620 62.832 -0.212 RESID 493 (V): CB 31.040 31.040 31.775 -0.735 RESID 493 (V): H 8.140 8.140 8.928 -0.788 RESID 494 (E): N 127.400 127.400 127.786 -0.386 RESID 494 (E): C 171.240 171.240 174.984 -3.744 RESID 494 (E): CA 53.900 53.900 54.881 -0.981 RESID 494 (E): CB 29.460 29.460 29.358 0.102 RESID 496 (G): N 110.170 110.170 108.114 2.056 RESID 496 (G): C 170.340 170.340 172.923 -2.583 RESID 496 (G): CA 43.790 43.790 45.059 -1.269 RESID 496 (G): H 8.380 8.380 8.687 -0.307 RESID 497 (Y): N 116.700 116.700 119.411 -2.711 RESID 497 (Y): C 170.680 170.680 174.468 -3.788 RESID 497 (Y): CA 55.880 55.880 54.466 1.414 RESID 497 (Y): CB 37.070 37.070 39.599 -2.529 RESID 497 (Y): H 7.100 7.100 7.789 -0.689 RESID 499 (K): N 118.550 118.550 118.571 -0.021 RESID 499 (K): C 172.160 172.160 175.636 -3.476 RESID 499 (K): CA 53.450 53.450 54.025 -0.575 RESID 499 (K): CB 35.360 35.360 35.518 -0.158 RESID 501 (A): N 132.310 132.310 131.541 0.769 RESID 501 (A): C 176.620 176.620 178.909 -2.289 RESID 501 (A): CA 52.770 52.770 54.929 -2.159 RESID 501 (A): CB 16.730 16.730 18.932 -2.202 RESID 501 (A): H 8.910 8.910 8.827 0.083 RESID 502 (L): N 116.370 116.370 118.407 -2.037 RESID 502 (L): C 174.590 174.590 178.658 -4.068 RESID 502 (L): CA 56.520 56.520 57.645 -1.125 RESID 502 (L): CB 38.500 38.500 41.836 -3.336 RESID 502 (L): H 7.090 7.090 7.861 -0.771 RESID 503 (R): N 117.390 117.390 119.995 -2.605 RESID 503 (R): C 175.440 175.440 177.623 -2.183 RESID 503 (R): CA 56.350 56.350 58.810 -2.460 RESID 503 (R): CB 29.270 29.270 30.293 -1.023 RESID 504 (D): N 115.000 115.000 117.322 -2.322 RESID 504 (D): C 174.190 174.190 176.211 -2.021 RESID 504 (D): CA 55.030 55.030 57.162 -2.132 RESID 504 (D): CB 38.490 38.490 41.319 -2.829 RESID 505 (W): N 116.270 116.270 118.935 -2.665 RESID 505 (W): C 174.200 174.200 176.397 -2.197 RESID 505 (W): CA 53.970 53.970 57.837 -3.868 RESID 505 (W): CB 29.670 29.670 30.695 -1.025 RESID 505 (W): H 7.620 7.620 7.560 0.060 RESID 506 (M): N 109.460 109.460 113.803 -4.343 RESID 506 (M): C 172.980 172.980 177.674 -4.694 RESID 506 (M): CA 52.640 52.640 56.264 -3.623 RESID 506 (M): CB 29.630 29.630 33.327 -3.697 RESID 506 (M): H 6.430 6.430 7.915 -1.485 RESID 507 (G): N 106.190 106.190 102.865 3.325 RESID 507 (G): C 173.360 173.360 174.389 -1.029 RESID 507 (G): CA 45.630 45.630 44.711 0.919 RESID 507 (G): H 7.870 7.870 7.930 -0.060 RESID 508 (C): N 119.500 119.500 121.718 -2.218 RESID 508 (C): C 170.150 170.150 172.823 -2.673 RESID 508 (C): CA 53.990 53.990 56.286 -2.296 RESID 508 (C): CB 39.270 39.270 27.070 12.200 RESID 508 (C): H 7.790 7.790 8.446 -0.656 N HA C CA CB H RESID 320 (D): -1.760 ----- -1.068 -1.611 -2.372 ----- RESID 321 (G): -2.809 ----- -2.851 0.011 ----- 0.054 RESID 322 (N): -0.647 ----- -2.597 -1.342 -3.393 1.066 RESID 323 (F): -4.617 ----- -2.058 -2.640 -3.421 -2.250 RESID 324 (D): 2.583 ----- -2.896 0.003 -1.471 ----- RESID 325 (T): -4.656 ----- -3.454 -1.437 -5.686 -0.259 RESID 326 (V): 0.240 ----- -3.286 -0.278 -0.147 -0.746 RESID 327 (A): -0.529 ----- -2.700 -1.514 -0.431 0.686 RESID 328 (M): 1.430 ----- -2.701 -2.245 ----- -0.811 RESID 329 (L): -0.470 ----- -4.083 -1.800 -4.048 -0.565 RESID 330 (R): 5.966 ----- -2.429 -2.171 ----- ----- RESID 331 (G): 0.426 ----- -3.682 -0.289 ----- -0.209 RESID 332 (E): -0.056 ----- -4.051 -1.696 -0.168 ----- RESID 333 (M): 0.745 ----- -2.879 -0.330 -1.126 -0.382 RESID 334 (F): 0.435 ----- -2.823 -1.641 1.356 0.083 RESID 335 (V): -0.075 ----- -2.626 -0.833 0.668 -0.181 RESID 336 (F): -3.577 ----- -0.690 -0.187 -1.583 -0.892 RESID 337 (K): 1.097 ----- -5.199 0.913 0.242 ----- RESID 338 (E): 6.224 ----- -1.644 -1.574 -3.709 ----- RESID 339 (R): 3.787 ----- -3.167 -0.083 -2.404 ----- RESID 340 (W): 2.617 ----- -3.064 -0.066 -1.696 0.259 RESID 341 (F): -0.659 ----- -3.249 -0.478 -0.521 0.301 RESID 342 (W): -3.623 ----- -3.278 0.342 -0.626 0.255 RESID 344 (V): -2.722 ----- -2.318 -1.395 1.849 -0.322 RESID 345 (R): -3.893 ----- -2.493 0.310 -0.360 ----- RESID 346 (N): -1.711 ----- ----- -0.613 ----- 0.194 RESID 347 (N): 0.877 ----- -2.814 -2.915 -1.733 -0.054 RESID 348 (Q): -2.303 ----- -2.713 -1.644 -1.932 -0.335 RESID 349 (V): 0.544 ----- -1.567 -0.173 -0.929 -0.156 RESID 350 (M): 0.665 ----- -3.588 -0.875 -1.630 -0.907 RESID 351 (D): 0.113 ----- -2.524 -0.477 -1.934 ----- RESID 352 (G): 2.157 ----- -3.825 -1.514 ----- -0.126 RESID 353 (Y): -5.676 ----- -3.823 1.065 -1.463 -0.235 RESID 355 (M): -3.986 ----- -3.973 -0.295 -1.164 0.510 RESID 357 (I): 3.135 ----- -2.030 -0.618 0.991 0.015 RESID 358 (G): -0.570 ----- -3.087 -1.655 ----- 0.028 RESID 359 (Q): -1.746 ----- -4.402 -2.730 -1.145 -0.527 RESID 362 (R): -0.281 ----- -2.562 1.111 -0.913 ----- RESID 363 (G): 0.517 ----- -0.360 -1.233 ----- 0.445 RESID 364 (L): -2.149 ----- ----- 3.843 -2.514 0.048 RESID 366 (A): -7.054 ----- -2.279 -1.942 -0.766 -1.024 RESID 367 (S): -2.634 ----- -0.568 -2.833 -2.811 -0.465 RESID 368 (I): -2.652 ----- -2.252 1.517 -1.431 -0.339 RESID 369 (N): -3.567 ----- ----- -0.498 -1.880 0.280 RESID 370 (T): -2.862 ----- -4.159 -0.563 -5.168 -0.500 RESID 371 (A): 1.765 ----- -1.852 -2.047 0.705 0.150 RESID 372 (Y): -1.134 ----- -4.899 -1.199 -0.294 0.697 RESID 373 (E): 1.571 ----- -3.407 -1.348 -1.475 ----- RESID 374 (R): -1.384 ----- -1.535 0.019 -2.497 ----- RESID 375 (K): 2.017 ----- -2.979 0.005 -1.977 ----- RESID 376 (D): -1.466 ----- -2.898 -2.384 -2.934 ----- RESID 377 (G): -0.044 ----- -2.233 -1.206 ----- 0.243 RESID 378 (K): -1.233 ----- -2.869 1.886 -4.435 ----- RESID 379 (F): 0.932 ----- -3.151 -4.846 -0.384 0.407 RESID 380 (V): 0.586 ----- -3.002 -1.728 -0.775 0.121 RESID 381 (F): -4.548 ----- -2.084 -1.053 1.206 -0.663 RESID 382 (F): -3.412 ----- -0.777 -1.074 -2.365 -0.766 RESID 383 (K): -2.492 ----- -2.964 1.055 -0.670 ----- RESID 384 (G): 3.940 ----- -3.592 -0.711 ----- 0.011 RESID 385 (D): 0.000 ----- -2.995 -1.648 -3.740 ----- RESID 386 (K): -1.686 ----- -2.657 -1.339 1.554 ----- RESID 387 (H): -4.694 ----- -4.005 -0.475 -1.602 -0.359 RESID 388 (W): -0.387 ----- -4.126 1.963 1.703 -0.096 RESID 389 (V): ----- ----- ----- -1.388 -0.048 ----- RESID 391 (D): -4.345 ----- -2.877 -2.675 -1.087 ----- RESID 392 (E): -0.236 ----- ----- -1.110 ----- ----- RESID 394 (S): 0.374 ----- -1.945 -0.787 -2.197 0.319 RESID 395 (L): 6.783 ----- -1.807 0.437 -2.784 0.059 RESID 396 (E): 3.870 ----- -3.211 -1.022 -0.983 ----- RESID 398 (G): -0.256 ----- ----- -0.853 ----- -0.086 RESID 399 (Y): -1.963 ----- -3.536 1.220 -2.864 -0.541 RESID 401 (K): -2.680 ----- -2.004 -1.210 1.266 ----- RESID 402 (H): 7.610 ----- -1.427 -0.261 -0.507 0.671 RESID 403 (I): 2.773 ----- -2.091 -1.012 -1.247 -0.014 RESID 405 (E): -1.934 ----- -1.916 -1.886 -2.277 ----- RESID 406 (L): 2.770 ----- -2.576 1.124 -2.632 0.368 RESID 407 (G): -3.543 ----- -3.951 -1.284 ----- -0.597 RESID 408 (R): -2.843 ----- -2.345 -0.404 -0.960 ----- RESID 409 (G): -1.895 ----- -2.718 -0.165 ----- -0.232 RESID 410 (L): -2.203 ----- -3.501 -0.601 -2.455 0.046 RESID 412 (T): -8.488 ----- -3.140 -2.329 0.164 -0.417 RESID 413 (D): -1.700 ----- -4.739 -1.431 -2.568 ----- RESID 414 (K): -0.200 ----- -5.052 -1.531 -2.830 ----- RESID 415 (I): -0.511 ----- -2.951 -1.313 -2.276 0.483 RESID 416 (D): -1.978 ----- -3.344 0.551 -3.487 ----- RESID 417 (A): -7.074 ----- -3.047 -1.398 -3.563 -0.437 RESID 418 (A): 0.924 ----- -4.049 -0.751 1.222 -0.450 RESID 419 (L): -1.365 ----- -2.904 -1.453 -1.833 -0.140 RESID 420 (F): 1.327 ----- -3.593 1.518 -2.535 0.388 RESID 421 (W): 2.397 ----- -5.004 -2.938 -1.427 -0.436 RESID 422 (M): -0.496 ----- -3.139 -1.675 -0.749 -0.816 RESID 424 (N): -5.045 ----- -2.214 -2.016 -0.571 -1.482 RESID 425 (G): -0.093 ----- -2.099 -0.126 ----- -0.273 RESID 426 (K): 1.749 ----- -4.761 -0.576 -3.495 ----- RESID 427 (T): -1.593 ----- -3.241 -1.254 0.474 -0.505 RESID 428 (Y): 0.057 ----- -2.666 -1.062 -0.347 0.044 RESID 429 (F): -4.238 ----- -2.264 -3.671 -0.167 -0.743 RESID 430 (F): -2.580 ----- -1.800 -0.882 -1.746 -0.245 RESID 431 (R): -0.274 ----- -3.500 -0.650 -1.441 ----- RESID 432 (G): 3.653 ----- -2.196 -0.528 ----- 0.055 RESID 433 (N): 3.909 ----- -2.525 -1.692 -2.594 -0.098 RESID 434 (K): -1.321 ----- -1.832 -1.413 0.161 ----- RESID 435 (Y): -3.326 ----- -4.015 -0.740 -0.413 -0.064 RESID 436 (Y): -3.363 ----- -4.148 -0.101 -2.217 -0.516 RESID 437 (R): -0.127 ----- -5.232 -0.329 -0.818 ----- RESID 438 (F): 2.596 ----- -4.095 -0.996 0.674 0.321 RESID 439 (N): 0.068 ----- -2.997 -0.466 -0.487 -0.714 RESID 440 (E): 0.335 ----- -2.873 -2.314 -1.219 ----- RESID 441 (E): 1.219 ----- -1.942 -0.090 -1.617 ----- RESID 442 (L): 0.610 ----- -2.778 -0.905 -2.802 -0.265 RESID 443 (R): 0.181 ----- -2.379 -1.516 -3.104 ----- RESID 444 (A): 0.476 ----- -1.355 -1.171 -1.909 -0.174 RESID 445 (V): 5.311 ----- -3.255 0.670 -1.255 -0.191 RESID 446 (D): 1.895 ----- -1.819 -0.378 -1.026 ----- RESID 447 (S): -0.269 ----- ----- 0.132 -1.540 0.139 RESID 448 (E): -1.719 ----- -3.037 -0.922 -3.738 ----- RESID 449 (Y): -2.094 ----- -3.533 0.599 -2.399 -0.050 RESID 451 (K): 0.589 ----- -3.869 -0.899 0.706 ----- RESID 452 (N): 0.825 ----- -3.003 -0.501 0.438 0.103 RESID 453 (I): -2.791 ----- -3.307 -0.366 0.536 -0.579 RESID 454 (K): 3.598 ----- -2.802 -1.184 -1.935 ----- RESID 455 (V): 1.564 ----- ----- 0.142 -0.391 0.014 RESID 458 (G): 0.691 ----- -2.634 -1.540 ----- 0.076 RESID 459 (I): 1.270 ----- -2.323 -6.252 3.533 0.048 RESID 461 (E): -9.201 ----- -2.733 -2.422 -1.691 ----- RESID 462 (S): -2.317 ----- 0.985 -0.866 -0.735 -0.106 RESID 464 (R): -5.202 ----- 0.484 -1.507 -2.770 ----- RESID 465 (G): 1.094 ----- -2.479 -1.491 ----- 0.069 RESID 466 (S): 1.518 ----- -2.362 -1.940 -1.242 0.882 RESID 467 (F): -0.823 ----- -3.098 -1.415 -3.555 -0.628 RESID 468 (M): -1.432 ----- -2.122 -0.406 -0.961 0.415 RESID 469 (G): -2.821 ----- -3.469 -0.397 ----- -0.254 RESID 471 (D): 0.758 ----- -2.635 -1.770 -1.809 ----- RESID 473 (V): 9.174 ----- -2.962 0.060 -2.548 -0.426 RESID 474 (F): -2.245 ----- -0.825 -0.961 -1.094 -1.048 RESID 475 (T): 0.501 ----- -3.195 0.178 -0.737 0.048 RESID 476 (Y): 0.507 ----- -3.024 -0.122 -0.147 -0.096 RESID 477 (F): -6.603 ----- -2.281 -1.371 -0.533 -0.820 RESID 478 (Y): -5.003 ----- -2.076 -1.375 -0.304 -0.502 RESID 479 (K): -1.116 ----- -1.468 1.766 -0.146 ----- RESID 482 (K): 6.635 ----- -3.895 -0.530 -0.439 ----- RESID 483 (Y): -2.259 ----- -3.499 -0.573 0.267 0.244 RESID 484 (W): -0.621 ----- -4.547 1.936 0.128 -0.103 RESID 486 (F): 2.735 ----- -3.011 0.160 0.223 0.361 RESID 487 (N): 0.509 ----- -3.918 -0.410 -0.714 0.111 RESID 488 (N): -1.063 ----- -4.211 -1.013 -0.724 -0.076 RESID 489 (Q): -0.780 ----- -1.967 -1.394 -2.055 0.337 RESID 490 (K): -0.342 ----- -4.173 -0.697 -1.418 ----- RESID 491 (L): -2.304 ----- -2.515 -1.386 -5.179 -0.208 RESID 492 (K): -4.461 ----- -1.093 -0.791 -1.379 ----- RESID 493 (V): -1.331 ----- -3.372 -0.212 -0.735 -0.788 RESID 494 (E): -0.386 ----- -3.744 -0.981 0.102 ----- RESID 496 (G): 2.056 ----- -2.583 -1.269 ----- -0.307 RESID 497 (Y): -2.711 ----- -3.788 1.414 -2.529 -0.689 RESID 499 (K): -0.021 ----- -3.476 -0.575 -0.158 ----- RESID 501 (A): 0.769 ----- -2.289 -2.159 -2.202 0.083 RESID 502 (L): -2.037 ----- -4.068 -1.125 -3.336 -0.771 RESID 503 (R): -2.605 ----- -2.183 -2.460 -1.023 ----- RESID 504 (D): -2.322 ----- -2.021 -2.132 -2.829 ----- RESID 505 (W): -2.665 ----- -2.197 -3.868 -1.025 0.060 RESID 506 (M): -4.343 ----- -4.694 -3.623 -3.697 -1.485 RESID 507 (G): 3.325 ----- -1.029 0.919 ----- -0.060 RESID 508 (C): -2.218 ----- -2.673 -2.296 12.200 -0.656 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 163 Average Difference: 0.618 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.032 ppm Count: 156 Average Difference: 2.847 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 164 Average Difference: 0.915 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 2.402 ppm Count: 143 Average Difference: 1.172 +/- 2.104 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 114 Average Difference: 0.183 +/- 0.493 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.376 -2.096 RESID 319 (C): C 172.450 172.450 175.699 -3.249 RESID 319 (C): CA 54.120 54.120 58.163 -4.043 RESID 319 (C): CB 35.790 35.790 26.190 9.600 RESID 319 (C): H 7.840 7.840 8.533 -0.693 RESID 320 (D): N 119.490 119.490 122.014 -2.524 RESID 320 (D): C 175.400 175.400 176.831 -1.431 RESID 320 (D): CA 54.340 54.340 56.203 -1.863 RESID 320 (D): CB 38.850 38.850 41.067 -2.217 RESID 321 (G): N 104.340 104.340 106.136 -1.796 RESID 321 (G): C 170.010 170.010 172.906 -2.896 RESID 321 (G): CA 44.330 44.330 44.109 0.221 RESID 321 (G): H 7.400 7.400 7.314 0.086 RESID 322 (N): N 116.480 116.480 117.023 -0.543 RESID 322 (N): C 171.640 171.640 174.639 -2.999 RESID 322 (N): CA 52.380 52.380 53.964 -1.584 RESID 322 (N): CB 34.920 34.920 37.682 -2.762 RESID 322 (N): H 9.680 9.680 8.394 1.286 RESID 323 (F): N 115.350 115.350 119.931 -4.581 RESID 323 (F): C 174.210 174.210 175.979 -1.769 RESID 323 (F): CA 55.380 55.380 57.823 -2.443 RESID 323 (F): CB 36.620 36.620 40.070 -3.450 RESID 323 (F): H 5.830 5.830 7.843 -2.013 RESID 324 (D): N 123.020 123.020 119.916 3.104 RESID 324 (D): C 173.680 173.680 176.713 -3.033 RESID 324 (D): CA 57.140 57.140 57.018 0.122 RESID 324 (D): CB 40.690 40.690 42.434 -1.744 RESID 325 (T): N 105.520 105.520 111.764 -6.244 RESID 325 (T): C 168.580 168.580 172.164 -3.584 RESID 325 (T): CA 60.900 60.900 62.538 -1.638 RESID 325 (T): CB 65.930 65.930 71.499 -5.569 RESID 325 (T): H 7.510 7.510 7.803 -0.293 RESID 326 (V): N 123.990 123.990 124.480 -0.490 RESID 326 (V): C 170.540 170.540 174.044 -3.504 RESID 326 (V): CA 60.760 60.760 61.113 -0.353 RESID 326 (V): CB 34.420 34.420 34.068 0.352 RESID 326 (V): H 7.590 7.590 8.889 -1.299 RESID 327 (A): N 127.500 127.500 128.319 -0.819 RESID 327 (A): C 171.890 171.890 174.702 -2.812 RESID 327 (A): CA 48.790 48.790 50.283 -1.493 RESID 327 (A): CB 22.630 22.630 23.031 -0.401 RESID 327 (A): H 9.320 9.320 8.839 0.481 RESID 328 (M): N 120.340 120.340 118.417 1.923 RESID 328 (M): C 172.020 172.020 174.942 -2.922 RESID 328 (M): CA 51.980 51.980 54.493 -2.513 RESID 328 (M): H 7.590 7.590 8.406 -0.816 RESID 329 (L): N 125.310 125.310 124.723 0.587 RESID 329 (L): C 173.050 173.050 176.757 -3.707 RESID 329 (L): CA 52.430 52.430 54.182 -1.752 RESID 329 (L): CB 39.490 39.490 42.717 -3.227 RESID 329 (L): H 8.810 8.810 9.368 -0.558 RESID 330 (R): N 128.670 128.670 123.902 4.768 RESID 330 (R): C 174.170 174.170 176.317 -2.147 RESID 330 (R): CA 55.090 55.090 57.246 -2.156 RESID 331 (G): N 103.730 103.730 102.403 1.327 RESID 331 (G): C 170.600 170.600 174.284 -3.684 RESID 331 (G): CA 44.710 44.710 44.856 -0.146 RESID 331 (G): H 8.530 8.530 8.603 -0.073 RESID 332 (E): N 120.620 120.620 121.649 -1.029 RESID 332 (E): C 170.500 170.500 175.055 -4.555 RESID 332 (E): CA 53.020 53.020 55.085 -2.065 RESID 332 (E): CB 31.000 31.000 30.119 0.881 RESID 333 (M): N 123.040 123.040 124.567 -1.527 RESID 333 (M): C 171.330 171.330 174.255 -2.925 RESID 333 (M): CA 54.800 54.800 55.408 -0.608 RESID 333 (M): CB 32.080 32.080 32.847 -0.767 RESID 333 (M): H 8.110 8.110 8.195 -0.085 RESID 334 (F): N 125.980 125.980 126.433 -0.453 RESID 334 (F): C 171.160 171.160 174.054 -2.894 RESID 334 (F): CA 55.140 55.140 56.947 -1.807 RESID 334 (F): CB 42.140 42.140 40.071 2.069 RESID 334 (F): H 8.960 8.960 8.848 0.112 RESID 335 (V): N 122.770 122.770 124.502 -1.732 RESID 335 (V): C 172.130 172.130 174.744 -2.614 RESID 335 (V): CA 60.110 60.110 61.087 -0.977 RESID 335 (V): CB 32.790 32.790 31.941 0.849 RESID 335 (V): H 8.600 8.600 9.003 -0.403 RESID 336 (F): N 124.470 124.470 128.796 -4.326 RESID 336 (F): C 173.710 173.710 174.518 -0.808 RESID 336 (F): CA 56.600 56.600 57.019 -0.419 RESID 336 (F): CB 40.360 40.360 41.390 -1.030 RESID 336 (F): H 8.350 8.350 9.304 -0.954 RESID 337 (K): N 124.820 124.820 124.454 0.366 RESID 337 (K): C 171.000 171.000 176.184 -5.184 RESID 337 (K): CA 56.800 56.800 55.011 1.789 RESID 337 (K): CB 35.580 35.580 34.212 1.368 RESID 338 (E): N 132.800 132.800 126.326 6.474 RESID 338 (E): C 174.450 174.450 176.654 -2.204 RESID 338 (E): CA 58.230 58.230 59.799 -1.569 RESID 338 (E): CB 25.610 25.610 28.881 -3.271 RESID 339 (R): N 123.480 123.480 119.695 3.785 RESID 339 (R): C 172.210 172.210 175.712 -3.502 RESID 339 (R): CA 55.350 55.350 56.021 -0.671 RESID 339 (R): CB 28.510 28.510 31.097 -2.587 RESID 340 (W): N 123.870 123.870 121.120 2.750 RESID 340 (W): C 171.350 171.350 174.415 -3.065 RESID 340 (W): CA 56.500 56.500 56.651 -0.151 RESID 340 (W): CB 32.000 32.000 33.804 -1.804 RESID 340 (W): H 8.620 8.620 8.177 0.443 RESID 341 (F): N 115.800 115.800 116.906 -1.106 RESID 341 (F): C 169.600 169.600 173.021 -3.421 RESID 341 (F): CA 54.890 54.890 55.520 -0.630 RESID 341 (F): CB 41.490 41.490 42.056 -0.565 RESID 341 (F): H 8.970 8.970 8.341 0.629 RESID 342 (W): N 116.890 116.890 121.608 -4.718 RESID 342 (W): C 171.160 171.160 174.621 -3.461 RESID 342 (W): CA 56.050 56.050 56.071 -0.021 RESID 342 (W): CB 33.320 33.320 33.722 -0.403 RESID 342 (W): H 9.270 9.270 9.117 0.153 RESID 344 (V): N 120.270 120.270 122.038 -1.768 RESID 344 (V): C 171.570 171.570 174.105 -2.535 RESID 344 (V): CA 58.350 58.350 59.561 -1.211 RESID 344 (V): CB 33.170 33.170 32.377 0.793 RESID 344 (V): H 7.650 7.650 7.778 -0.128 RESID 345 (R): N 123.680 123.680 126.499 -2.819 RESID 345 (R): C 173.020 173.020 174.878 -1.858 RESID 345 (R): CA 54.760 54.760 55.353 -0.593 RESID 345 (R): CB 32.120 32.120 32.339 -0.219 RESID 346 (N): N 124.330 124.330 122.846 1.484 RESID 346 (N): CA 53.290 53.290 53.572 -0.282 RESID 346 (N): H 9.380 9.380 8.942 0.438 RESID 347 (N): N 112.720 112.720 113.106 -0.386 RESID 347 (N): C 170.830 170.830 173.564 -2.734 RESID 347 (N): CA 51.920 51.920 54.655 -2.735 RESID 347 (N): CB 36.400 36.400 38.256 -1.856 RESID 347 (N): H 8.750 8.750 8.582 0.168 RESID 348 (Q): N 113.940 113.940 115.344 -1.404 RESID 348 (Q): C 171.870 171.870 173.639 -1.769 RESID 348 (Q): CA 52.950 52.950 54.755 -1.805 RESID 348 (Q): CB 31.010 31.010 32.273 -1.263 RESID 348 (Q): H 7.050 7.050 7.635 -0.585 RESID 349 (V): N 124.270 124.270 124.370 -0.100 RESID 349 (V): C 174.380 174.380 176.151 -1.771 RESID 349 (V): CA 62.160 62.160 62.350 -0.190 RESID 349 (V): CB 30.660 30.660 31.251 -0.591 RESID 349 (V): H 8.540 8.540 8.593 -0.053 RESID 350 (M): N 128.170 128.170 126.551 1.619 RESID 350 (M): C 173.040 173.040 176.720 -3.680 RESID 350 (M): CA 55.400 55.400 55.921 -0.521 RESID 350 (M): CB 32.370 32.370 33.688 -1.318 RESID 350 (M): H 8.010 8.010 8.304 -0.294 RESID 351 (D): N 121.540 121.540 121.314 0.226 RESID 351 (D): C 174.270 174.270 176.904 -2.634 RESID 351 (D): CA 55.060 55.060 55.655 -0.595 RESID 351 (D): CB 39.610 39.610 41.336 -1.726 RESID 352 (G): N 110.480 110.480 107.478 3.002 RESID 352 (G): C 169.810 169.810 173.105 -3.295 RESID 352 (G): CA 43.460 43.460 44.784 -1.324 RESID 352 (G): H 8.430 8.430 8.634 -0.204 RESID 353 (Y): N 116.590 116.590 120.347 -3.757 RESID 353 (Y): C 170.540 170.540 174.085 -3.545 RESID 353 (Y): CA 55.880 55.880 54.749 1.131 RESID 353 (Y): CB 36.450 36.450 38.926 -2.476 RESID 353 (Y): H 7.140 7.140 7.468 -0.328 RESID 355 (M): N 119.690 119.690 120.226 -0.536 RESID 355 (M): C 169.770 169.770 173.592 -3.822 RESID 355 (M): CA 51.790 51.790 52.218 -0.428 RESID 355 (M): CB 34.580 34.580 35.998 -1.418 RESID 355 (M): H 8.320 8.320 7.738 0.582 RESID 357 (I): N 128.410 128.410 125.098 3.312 RESID 357 (I): C 175.580 175.580 177.954 -2.374 RESID 357 (I): CA 64.980 64.980 65.779 -0.799 RESID 357 (I): CB 38.690 38.690 37.751 0.939 RESID 357 (I): H 9.000 9.000 8.615 0.385 RESID 358 (G): N 103.620 103.620 104.202 -0.582 RESID 358 (G): C 172.130 172.130 174.902 -2.772 RESID 358 (G): CA 44.490 44.490 46.349 -1.859 RESID 358 (G): H 8.620 8.620 8.585 0.035 RESID 359 (Q): N 116.900 116.900 119.784 -2.884 RESID 359 (Q): C 172.420 172.420 177.725 -5.305 RESID 359 (Q): CA 55.160 55.160 57.835 -2.675 RESID 359 (Q): CB 27.940 27.940 28.973 -1.033 RESID 359 (Q): H 7.320 7.320 7.476 -0.156 RESID 362 (R): N 123.330 123.330 123.641 -0.311 RESID 362 (R): C 173.930 173.930 176.482 -2.552 RESID 362 (R): CA 58.710 58.710 57.812 0.897 RESID 362 (R): CB 28.120 28.120 29.514 -1.393 RESID 363 (G): N 113.280 113.280 112.495 0.785 RESID 363 (G): C 172.320 172.320 172.551 -0.231 RESID 363 (G): CA 43.440 43.440 44.766 -1.326 RESID 363 (G): H 8.560 8.560 8.167 0.393 RESID 364 (L): N 120.390 120.390 122.885 -2.495 RESID 364 (L): CA 55.550 55.550 51.442 4.108 RESID 364 (L): CB 39.720 39.720 43.074 -3.354 RESID 364 (L): H 7.630 7.630 7.707 -0.077 RESID 366 (A): N 112.730 112.730 119.841 -7.111 RESID 366 (A): C 174.680 174.680 176.922 -2.242 RESID 366 (A): CA 49.610 49.610 51.658 -2.048 RESID 366 (A): CB 19.060 19.060 19.716 -0.656 RESID 366 (A): H 7.000 7.000 8.060 -1.060 RESID 367 (S): N 112.050 112.050 114.721 -2.671 RESID 367 (S): C 173.030 173.030 173.444 -0.414 RESID 367 (S): CA 57.110 57.110 59.807 -2.697 RESID 367 (S): CB 59.200 59.200 61.894 -2.694 RESID 367 (S): H 8.090 8.090 8.760 -0.670 RESID 368 (I): N 114.470 114.470 116.445 -1.975 RESID 368 (I): C 172.110 172.110 174.231 -2.121 RESID 368 (I): CA 60.510 60.510 58.924 1.586 RESID 368 (I): CB 37.590 37.590 39.184 -1.594 RESID 368 (I): H 7.600 7.600 7.760 -0.160 RESID 369 (N): N 114.340 114.340 118.572 -4.232 RESID 369 (N): CA 54.010 54.010 54.927 -0.917 RESID 369 (N): CB 40.450 40.450 41.630 -1.180 RESID 369 (N): H 9.190 9.190 8.938 0.252 RESID 370 (T): N 109.290 109.290 110.397 -1.107 RESID 370 (T): C 167.900 167.900 172.107 -4.207 RESID 370 (T): CA 61.130 61.130 61.347 -0.217 RESID 370 (T): CB 67.520 67.520 72.677 -5.157 RESID 370 (T): H 7.470 7.470 7.961 -0.491 RESID 371 (A): N 126.300 126.300 124.350 1.950 RESID 371 (A): C 172.740 172.740 174.606 -1.866 RESID 371 (A): CA 49.920 49.920 52.183 -2.263 RESID 371 (A): CB 22.420 22.420 21.764 0.656 RESID 371 (A): H 8.670 8.670 8.519 0.151 RESID 372 (Y): N 117.070 117.070 117.570 -0.500 RESID 372 (Y): C 167.960 167.960 172.922 -4.962 RESID 372 (Y): CA 55.360 55.360 56.956 -1.595 RESID 372 (Y): CB 39.450 39.450 39.676 -0.226 RESID 372 (Y): H 8.850 8.850 8.077 0.773 RESID 373 (E): N 122.650 122.650 119.218 3.432 RESID 373 (E): C 172.140 172.140 175.447 -3.307 RESID 373 (E): CA 53.000 53.000 54.795 -1.795 RESID 373 (E): CB 30.020 30.020 32.098 -2.078 RESID 374 (R): N 123.910 123.910 118.715 5.195 RESID 374 (R): C 174.590 174.590 177.120 -2.530 RESID 374 (R): CA 53.660 53.660 53.399 0.261 RESID 374 (R): CB 29.900 29.900 31.940 -2.040 RESID 375 (K): N 121.670 121.670 119.585 2.085 RESID 375 (K): C 174.370 174.370 177.506 -3.136 RESID 375 (K): CA 58.770 58.770 59.038 -0.268 RESID 375 (K): CB 30.340 30.340 32.393 -2.053 RESID 376 (D): N 114.870 114.870 115.447 -0.577 RESID 376 (D): C 174.310 174.310 177.187 -2.877 RESID 376 (D): CA 52.210 52.210 53.622 -1.412 RESID 376 (D): CB 38.190 38.190 40.269 -2.079 RESID 377 (G): N 109.050 109.050 108.821 0.229 RESID 377 (G): C 171.700 171.700 174.228 -2.528 RESID 377 (G): CA 43.560 43.560 45.153 -1.593 RESID 377 (G): H 7.920 7.920 7.833 0.087 RESID 378 (K): N 119.440 119.440 120.858 -1.418 RESID 378 (K): C 172.100 172.100 175.404 -3.304 RESID 378 (K): CA 55.820 55.820 54.914 0.906 RESID 378 (K): CB 30.130 30.130 33.712 -3.582 RESID 379 (F): N 119.230 119.230 119.580 -0.350 RESID 379 (F): C 171.750 171.750 174.850 -3.100 RESID 379 (F): CA 51.660 51.660 56.762 -5.102 RESID 379 (F): CB 38.840 38.840 38.730 0.110 RESID 379 (F): H 8.500 8.500 8.563 -0.063 RESID 380 (V): N 123.080 123.080 123.631 -0.551 RESID 380 (V): C 171.660 171.660 174.525 -2.865 RESID 380 (V): CA 59.300 59.300 61.014 -1.714 RESID 380 (V): CB 30.940 30.940 31.301 -0.361 RESID 380 (V): H 8.740 8.740 8.677 0.063 RESID 381 (F): N 122.010 122.010 126.821 -4.811 RESID 381 (F): C 172.770 172.770 174.792 -2.022 RESID 381 (F): CA 55.060 55.060 56.093 -1.033 RESID 381 (F): CB 42.870 42.870 41.358 1.512 RESID 381 (F): H 8.710 8.710 9.289 -0.579 RESID 382 (F): N 119.140 119.140 122.531 -3.391 RESID 382 (F): C 173.300 173.300 174.155 -0.855 RESID 382 (F): CA 56.280 56.280 57.349 -1.069 RESID 382 (F): CB 40.680 40.680 43.528 -2.848 RESID 382 (F): H 8.780 8.780 9.437 -0.657 RESID 383 (K): N 121.980 121.980 123.673 -1.693 RESID 383 (K): C 173.400 173.400 176.563 -3.163 RESID 383 (K): CA 56.600 56.600 55.842 0.758 RESID 383 (K): CB 33.860 33.860 34.450 -0.590 RESID 384 (G): N 121.230 121.230 117.751 3.479 RESID 384 (G): C 170.470 170.470 173.859 -3.389 RESID 384 (G): CA 46.330 46.330 47.062 -0.732 RESID 384 (G): H 9.090 9.090 8.915 0.175 RESID 385 (D): N 123.940 123.940 123.998 -0.058 RESID 385 (D): C 172.720 172.720 175.571 -2.851 RESID 385 (D): CA 52.120 52.120 53.431 -1.311 RESID 385 (D): CB 37.900 37.900 41.659 -3.759 RESID 386 (K): N 118.020 118.020 119.607 -1.587 RESID 386 (K): C 172.130 172.130 174.764 -2.634 RESID 386 (K): CA 53.240 53.240 54.726 -1.486 RESID 386 (K): CB 36.030 36.030 34.990 1.040 RESID 387 (H): N 112.460 112.460 116.844 -4.384 RESID 387 (H): C 169.230 169.230 173.073 -3.843 RESID 387 (H): CA 53.270 53.270 53.919 -0.649 RESID 387 (H): CB 30.880 30.880 32.585 -1.705 RESID 387 (H): H 8.180 8.180 8.722 -0.542 RESID 388 (W): N 121.170 121.170 120.651 0.519 RESID 388 (W): C 170.610 170.610 174.583 -3.973 RESID 388 (W): CA 58.100 58.100 56.191 1.909 RESID 388 (W): CB 34.210 34.210 33.254 0.956 RESID 388 (W): H 9.160 9.160 9.277 -0.117 RESID 389 (V): CA 59.630 59.630 60.720 -1.090 RESID 389 (V): CB 31.780 31.780 32.406 -0.626 RESID 391 (D): N 121.310 121.310 125.159 -3.849 RESID 391 (D): C 173.460 173.460 176.273 -2.813 RESID 391 (D): CA 51.080 51.080 53.307 -2.227 RESID 391 (D): CB 39.890 39.890 41.221 -1.331 RESID 392 (E): N 124.540 124.540 125.142 -0.602 RESID 392 (E): CA 58.220 58.220 59.292 -1.072 RESID 394 (S): N 116.210 116.210 115.539 0.671 RESID 394 (S): C 170.920 170.920 172.716 -1.796 RESID 394 (S): CA 56.680 56.680 57.419 -0.739 RESID 394 (S): CB 62.780 62.780 65.640 -2.860 RESID 394 (S): H 8.210 8.210 7.886 0.324 RESID 395 (L): N 133.510 133.510 124.482 9.028 RESID 395 (L): C 173.970 173.970 176.002 -2.032 RESID 395 (L): CA 54.170 54.170 53.807 0.362 RESID 395 (L): CB 39.540 39.540 42.411 -2.871 RESID 395 (L): H 8.640 8.640 8.417 0.223 RESID 396 (E): N 130.330 130.330 126.764 3.566 RESID 396 (E): C 171.360 171.360 174.640 -3.280 RESID 396 (E): CA 54.100 54.100 55.419 -1.319 RESID 396 (E): CB 28.120 28.120 29.337 -1.217 RESID 398 (G): N 109.700 109.700 109.503 0.197 RESID 398 (G): CA 44.040 44.040 44.787 -0.747 RESID 398 (G): H 8.540 8.540 8.664 -0.124 RESID 399 (Y): N 117.160 117.160 119.650 -2.490 RESID 399 (Y): C 170.500 170.500 174.134 -3.634 RESID 399 (Y): CA 55.970 55.970 54.834 1.136 RESID 399 (Y): CB 36.750 36.750 39.270 -2.521 RESID 399 (Y): H 7.290 7.290 7.871 -0.581 RESID 401 (K): N 116.010 116.010 118.527 -2.517 RESID 401 (K): C 173.160 173.160 175.241 -2.081 RESID 401 (K): CA 53.050 53.050 54.282 -1.232 RESID 401 (K): CB 36.600 36.600 36.008 0.592 RESID 402 (H): N 125.670 125.670 119.038 6.632 RESID 402 (H): C 175.960 175.960 177.654 -1.694 RESID 402 (H): CA 56.810 56.810 56.801 0.009 RESID 402 (H): CB 29.700 29.700 30.527 -0.827 RESID 402 (H): H 9.090 9.090 8.346 0.744 RESID 403 (I): N 125.460 125.460 121.666 3.794 RESID 403 (I): C 175.500 175.500 177.708 -2.208 RESID 403 (I): CA 64.820 64.820 65.608 -0.788 RESID 403 (I): CB 36.370 36.370 37.598 -1.228 RESID 403 (I): H 8.360 8.360 8.517 -0.157 RESID 405 (E): N 115.940 115.940 117.618 -1.678 RESID 405 (E): C 175.530 175.530 177.550 -2.020 RESID 405 (E): CA 55.550 55.550 57.162 -1.612 RESID 405 (E): CB 27.770 27.770 30.045 -2.275 RESID 406 (L): N 122.370 122.370 119.704 2.666 RESID 406 (L): C 173.990 173.990 176.372 -2.382 RESID 406 (L): CA 56.460 56.460 55.673 0.787 RESID 406 (L): CB 40.450 40.450 42.978 -2.528 RESID 406 (L): H 7.790 7.790 7.519 0.271 RESID 407 (G): N 100.420 100.420 103.297 -2.877 RESID 407 (G): C 168.370 168.370 172.273 -3.903 RESID 407 (G): CA 43.710 43.710 44.963 -1.253 RESID 407 (G): H 6.570 6.570 7.241 -0.671 RESID 408 (R): N 119.880 119.880 120.494 -0.614 RESID 408 (R): C 174.320 174.320 176.635 -2.315 RESID 408 (R): CA 55.360 55.360 54.489 0.871 RESID 408 (R): CB 30.230 30.230 31.881 -1.651 RESID 409 (G): N 110.180 110.180 112.489 -2.309 RESID 409 (G): C 171.480 171.480 174.143 -2.663 RESID 409 (G): CA 44.660 44.660 44.852 -0.192 RESID 409 (G): H 8.470 8.470 8.754 -0.284 RESID 410 (L): N 120.260 120.260 122.380 -2.120 RESID 410 (L): C 171.460 171.460 175.003 -3.543 RESID 410 (L): CA 51.350 51.350 51.808 -0.458 RESID 410 (L): CB 39.050 39.050 41.680 -2.630 RESID 410 (L): H 7.370 7.370 7.508 -0.138 RESID 412 (T): N 107.350 107.350 115.973 -8.623 RESID 412 (T): C 171.370 171.370 175.190 -3.820 RESID 412 (T): CA 60.430 60.430 62.794 -2.364 RESID 412 (T): CB 68.450 68.450 68.667 -0.217 RESID 412 (T): H 8.020 8.020 8.390 -0.370 RESID 413 (D): N 119.010 119.010 121.481 -2.471 RESID 413 (D): C 171.650 171.650 176.140 -4.490 RESID 413 (D): CA 53.640 53.640 55.213 -1.573 RESID 413 (D): CB 39.170 39.170 41.027 -1.857 RESID 414 (K): N 116.840 116.840 117.030 -0.190 RESID 414 (K): C 169.410 169.410 174.636 -5.226 RESID 414 (K): CA 54.200 54.200 55.588 -1.388 RESID 414 (K): CB 31.610 31.610 35.137 -3.527 RESID 415 (I): N 118.470 118.470 119.886 -1.416 RESID 415 (I): C 172.080 172.080 175.302 -3.222 RESID 415 (I): CA 58.060 58.060 59.308 -1.248 RESID 415 (I): CB 38.030 38.030 39.041 -1.011 RESID 415 (I): H 8.990 8.990 8.768 0.222 RESID 416 (D): N 122.450 122.450 127.597 -5.147 RESID 416 (D): C 172.090 172.090 175.682 -3.592 RESID 416 (D): CA 56.180 56.180 57.129 -0.949 RESID 416 (D): CB 40.360 40.360 42.661 -2.301 RESID 417 (A): N 113.150 113.150 119.202 -6.052 RESID 417 (A): C 171.870 171.870 174.857 -2.987 RESID 417 (A): CA 50.320 50.320 51.688 -1.368 RESID 417 (A): CB 19.100 19.100 22.656 -3.556 RESID 417 (A): H 7.370 7.370 7.576 -0.206 RESID 418 (A): N 124.680 124.680 121.980 2.700 RESID 418 (A): C 171.250 171.250 174.911 -3.661 RESID 418 (A): CA 49.990 49.990 51.132 -1.142 RESID 418 (A): CB 21.570 21.570 20.494 1.076 RESID 418 (A): H 8.000 8.000 8.262 -0.262 RESID 419 (L): N 123.840 123.840 125.126 -1.286 RESID 419 (L): C 171.530 171.530 174.538 -3.008 RESID 419 (L): CA 52.160 52.160 53.468 -1.308 RESID 419 (L): CB 44.410 44.410 45.605 -1.195 RESID 419 (L): H 8.770 8.770 8.882 -0.112 RESID 420 (F): N 128.490 128.490 128.243 0.247 RESID 420 (F): C 171.110 171.110 174.835 -3.725 RESID 420 (F): CA 57.140 57.140 56.269 0.871 RESID 420 (F): CB 38.020 38.020 40.188 -2.168 RESID 420 (F): H 8.970 8.970 8.685 0.285 RESID 421 (W): N 134.400 134.400 132.029 2.371 RESID 421 (W): C 170.620 170.620 175.578 -4.958 RESID 421 (W): CA 54.450 54.450 57.041 -2.591 RESID 421 (W): CB 27.920 27.920 29.326 -1.406 RESID 421 (W): H 8.980 8.980 9.295 -0.315 RESID 422 (M): N 124.640 124.640 125.646 -1.006 RESID 422 (M): C 171.890 171.890 175.072 -3.182 RESID 422 (M): CA 58.440 58.440 60.202 -1.762 RESID 422 (M): CB 29.010 29.010 29.837 -0.827 RESID 422 (M): H 6.990 6.990 7.821 -0.831 RESID 424 (N): N 108.180 108.180 114.242 -6.062 RESID 424 (N): C 173.660 173.660 176.345 -2.685 RESID 424 (N): CA 50.510 50.510 52.883 -2.373 RESID 424 (N): CB 38.140 38.140 39.665 -1.525 RESID 424 (N): H 6.970 6.970 8.121 -1.151 RESID 425 (G): N 109.250 109.250 110.245 -0.995 RESID 425 (G): C 171.710 171.710 173.358 -1.648 RESID 425 (G): CA 45.650 45.650 45.857 -0.207 RESID 425 (G): H 8.190 8.190 8.576 -0.386 RESID 426 (K): N 121.410 121.410 118.869 2.541 RESID 426 (K): C 170.680 170.680 175.192 -4.512 RESID 426 (K): CA 53.910 53.910 54.456 -0.546 RESID 426 (K): CB 32.100 32.100 36.617 -4.517 RESID 427 (T): N 115.760 115.760 117.047 -1.287 RESID 427 (T): C 170.690 170.690 173.959 -3.269 RESID 427 (T): CA 60.170 60.170 61.119 -0.949 RESID 427 (T): CB 69.720 69.720 69.695 0.025 RESID 427 (T): H 7.970 7.970 8.697 -0.727 RESID 428 (Y): N 124.420 124.420 123.468 0.952 RESID 428 (Y): C 171.450 171.450 174.502 -3.052 RESID 428 (Y): CA 54.820 54.820 56.184 -1.364 RESID 428 (Y): CB 39.570 39.570 39.766 -0.196 RESID 428 (Y): H 9.400 9.400 9.357 0.043 RESID 429 (F): N 119.010 119.010 123.123 -4.113 RESID 429 (F): C 172.380 172.380 174.715 -2.335 RESID 429 (F): CA 53.640 53.640 57.573 -3.933 RESID 429 (F): CB 40.240 40.240 40.648 -0.408 RESID 429 (F): H 8.550 8.550 9.337 -0.787 RESID 430 (F): N 122.000 122.000 123.489 -1.489 RESID 430 (F): C 172.420 172.420 174.202 -1.782 RESID 430 (F): CA 56.280 56.280 57.211 -0.931 RESID 430 (F): CB 39.400 39.400 41.666 -2.266 RESID 430 (F): H 9.260 9.260 9.435 -0.175 RESID 431 (R): N 123.290 123.290 123.486 -0.196 RESID 431 (R): C 173.080 173.080 176.614 -3.534 RESID 431 (R): CA 53.920 53.920 54.456 -0.536 RESID 431 (R): CB 30.370 30.370 31.331 -0.961 RESID 432 (G): N 121.860 121.860 118.065 3.795 RESID 432 (G): C 171.980 171.980 174.208 -2.228 RESID 432 (G): CA 46.490 46.490 47.041 -0.551 RESID 432 (G): H 9.930 9.930 9.850 0.080 RESID 433 (N): N 127.000 127.000 122.535 4.465 RESID 433 (N): C 172.050 172.050 174.471 -2.421 RESID 433 (N): CA 50.730 50.730 52.816 -2.087 RESID 433 (N): CB 36.350 36.350 39.513 -3.163 RESID 433 (N): H 8.440 8.440 8.435 0.005 RESID 434 (K): N 119.690 119.690 121.174 -1.484 RESID 434 (K): C 172.350 172.350 174.317 -1.967 RESID 434 (K): CA 53.660 53.660 55.193 -1.533 RESID 434 (K): CB 36.440 36.440 36.014 0.425 RESID 435 (Y): N 116.080 116.080 121.033 -4.953 RESID 435 (Y): C 169.690 169.690 173.630 -3.940 RESID 435 (Y): CA 54.850 54.850 55.434 -0.584 RESID 435 (Y): CB 41.040 41.040 41.185 -0.145 RESID 435 (Y): H 8.840 8.840 8.963 -0.123 RESID 436 (Y): N 118.380 118.380 121.963 -3.583 RESID 436 (Y): C 170.720 170.720 174.765 -4.045 RESID 436 (Y): CA 56.300 56.300 56.322 -0.022 RESID 436 (Y): CB 39.600 39.600 41.732 -2.132 RESID 436 (Y): H 9.200 9.200 9.687 -0.487 RESID 437 (R): N 124.500 124.500 124.549 -0.049 RESID 437 (R): C 169.600 169.600 174.654 -5.054 RESID 437 (R): CA 54.200 54.200 54.800 -0.600 RESID 437 (R): CB 29.870 29.870 30.819 -0.949 RESID 438 (F): N 130.100 130.100 128.154 1.946 RESID 438 (F): C 169.500 169.500 173.182 -3.682 RESID 438 (F): CA 56.250 56.250 56.461 -0.211 RESID 438 (F): CB 41.900 41.900 41.685 0.215 RESID 438 (F): H 9.480 9.480 9.305 0.175 RESID 439 (N): N 125.960 125.960 126.377 -0.417 RESID 439 (N): C 172.650 172.650 175.272 -2.622 RESID 439 (N): CA 50.680 50.680 51.343 -0.663 RESID 439 (N): CB 37.910 37.910 38.854 -0.944 RESID 439 (N): H 7.610 7.610 8.298 -0.688 RESID 440 (E): N 125.770 125.770 125.839 -0.069 RESID 440 (E): C 175.540 175.540 176.947 -1.407 RESID 440 (E): CA 57.760 57.760 59.436 -1.676 RESID 440 (E): CB 28.320 28.320 29.443 -1.123 RESID 441 (E): N 119.290 119.290 116.787 2.503 RESID 441 (E): C 175.520 175.520 178.368 -2.848 RESID 441 (E): CA 58.290 58.290 58.362 -0.072 RESID 441 (E): CB 27.540 27.540 29.505 -1.965 RESID 442 (L): N 117.230 117.230 117.744 -0.514 RESID 442 (L): C 173.760 173.760 177.250 -3.490 RESID 442 (L): CA 53.190 53.190 55.196 -2.006 RESID 442 (L): CB 40.410 40.410 42.654 -2.244 RESID 442 (L): H 7.240 7.240 7.703 -0.463 RESID 443 (R): N 115.940 115.940 114.350 1.590 RESID 443 (R): C 172.310 172.310 174.611 -2.301 RESID 443 (R): CA 55.520 55.520 56.654 -1.134 RESID 443 (R): CB 24.640 24.640 27.765 -3.125 RESID 444 (A): N 118.710 118.710 118.263 0.447 RESID 444 (A): C 173.970 173.970 175.500 -1.530 RESID 444 (A): CA 50.190 50.190 51.198 -1.008 RESID 444 (A): CB 20.880 20.880 22.796 -1.916 RESID 444 (A): H 6.940 6.940 7.155 -0.215 RESID 445 (V): N 124.050 124.050 119.589 4.461 RESID 445 (V): C 172.770 172.770 175.999 -3.229 RESID 445 (V): CA 61.800 61.800 62.445 -0.645 RESID 445 (V): CB 31.490 31.490 31.845 -0.355 RESID 445 (V): H 8.190 8.190 8.152 0.038 RESID 446 (D): N 128.650 128.650 125.323 3.327 RESID 446 (D): C 174.230 174.230 175.775 -1.545 RESID 446 (D): CA 54.170 54.170 54.723 -0.553 RESID 446 (D): CB 40.640 40.640 42.153 -1.513 RESID 447 (S): N 115.550 115.550 114.398 1.152 RESID 447 (S): CA 59.650 59.650 59.266 0.384 RESID 447 (S): CB 62.220 62.220 63.930 -1.710 RESID 447 (S): H 8.400 8.400 8.329 0.071 RESID 448 (E): N 116.070 116.070 120.265 -4.195 RESID 448 (E): C 171.320 171.320 174.671 -3.351 RESID 448 (E): CA 56.740 56.740 57.743 -1.003 RESID 448 (E): CB 25.820 25.820 29.562 -3.742 RESID 449 (Y): N 116.070 116.070 118.438 -2.368 RESID 449 (Y): C 170.400 170.400 173.778 -3.378 RESID 449 (Y): CA 55.960 55.960 55.169 0.791 RESID 449 (Y): CB 36.930 36.930 39.499 -2.569 RESID 449 (Y): H 7.450 7.450 7.740 -0.290 RESID 451 (K): N 118.500 118.500 119.255 -0.755 RESID 451 (K): C 171.490 171.490 175.301 -3.811 RESID 451 (K): CA 53.420 53.420 54.492 -1.072 RESID 451 (K): CB 35.480 35.480 34.363 1.117 RESID 452 (N): N 120.060 120.060 118.610 1.450 RESID 452 (N): C 173.910 173.910 177.161 -3.251 RESID 452 (N): CA 52.780 52.780 53.147 -0.367 RESID 452 (N): CB 38.880 38.880 39.030 -0.150 RESID 452 (N): H 8.480 8.480 8.358 0.122 RESID 453 (I): N 124.000 124.000 125.478 -1.478 RESID 453 (I): C 173.170 173.170 176.691 -3.521 RESID 453 (I): CA 63.060 63.060 63.257 -0.197 RESID 453 (I): CB 38.930 38.930 38.294 0.636 RESID 453 (I): H 8.390 8.390 9.072 -0.682 RESID 454 (K): N 123.470 123.470 119.543 3.927 RESID 454 (K): C 174.400 174.400 177.363 -2.963 RESID 454 (K): CA 57.370 57.370 58.615 -1.245 RESID 454 (K): CB 30.070 30.070 31.972 -1.902 RESID 455 (V): N 118.870 118.870 115.566 3.304 RESID 455 (V): CA 64.620 64.620 64.320 0.300 RESID 455 (V): CB 31.280 31.280 31.476 -0.196 RESID 455 (V): H 7.440 7.440 7.431 0.009 RESID 458 (G): N 113.440 113.440 111.345 2.095 RESID 458 (G): C 171.660 171.660 174.345 -2.685 RESID 458 (G): CA 43.320 43.320 44.968 -1.648 RESID 458 (G): H 8.570 8.570 8.521 0.049 RESID 459 (I): N 125.290 125.290 124.067 1.223 RESID 459 (I): C 171.640 171.640 174.406 -2.766 RESID 459 (I): CA 50.850 50.850 57.297 -6.447 RESID 459 (I): CB 40.940 40.940 37.190 3.750 RESID 459 (I): H 7.920 7.920 7.939 -0.019 RESID 461 (E): N 112.780 112.780 120.203 -7.423 RESID 461 (E): C 173.420 173.420 176.089 -2.669 RESID 461 (E): CA 54.490 54.490 56.615 -2.125 RESID 461 (E): CB 28.310 28.310 30.030 -1.720 RESID 462 (S): N 112.080 112.080 116.341 -4.261 RESID 462 (S): C 173.440 173.440 172.241 1.199 RESID 462 (S): CA 57.140 57.140 58.034 -0.894 RESID 462 (S): CB 61.250 61.250 62.157 -0.907 RESID 462 (S): H 8.430 8.430 8.506 -0.076 RESID 464 (R): N 112.600 112.600 121.581 -8.981 RESID 464 (R): C 175.580 175.580 175.971 -0.391 RESID 464 (R): CA 53.890 53.890 55.435 -1.546 RESID 464 (R): CB 30.160 30.160 32.929 -2.769 RESID 465 (G): N 107.330 107.330 105.485 1.845 RESID 465 (G): C 169.370 169.370 172.231 -2.861 RESID 465 (G): CA 44.460 44.460 44.557 -0.097 RESID 465 (G): H 7.830 7.830 8.399 -0.569 RESID 466 (S): N 118.470 118.470 117.475 0.995 RESID 466 (S): C 170.800 170.800 173.167 -2.367 RESID 466 (S): CA 55.030 55.030 57.120 -2.091 RESID 466 (S): CB 63.420 63.420 64.184 -0.764 RESID 466 (S): H 9.370 9.370 8.462 0.908 RESID 467 (F): N 119.370 119.370 120.252 -0.882 RESID 467 (F): C 170.940 170.940 173.776 -2.836 RESID 467 (F): CA 54.910 54.910 56.309 -1.399 RESID 467 (F): CB 38.560 38.560 42.158 -3.598 RESID 467 (F): H 8.050 8.050 8.535 -0.485 RESID 468 (M): N 121.000 121.000 121.864 -0.864 RESID 468 (M): C 174.340 174.340 176.031 -1.691 RESID 468 (M): CA 54.890 54.890 54.781 0.110 RESID 468 (M): CB 33.420 33.420 35.327 -1.907 RESID 468 (M): H 9.290 9.290 8.729 0.561 RESID 469 (G): N 109.250 109.250 110.161 -0.911 RESID 469 (G): C 172.270 172.270 176.048 -3.778 RESID 469 (G): CA 44.080 44.080 44.473 -0.393 RESID 469 (G): H 8.890 8.890 8.964 -0.074 RESID 471 (D): N 119.270 119.270 118.365 0.905 RESID 471 (D): C 173.540 173.540 175.875 -2.335 RESID 471 (D): CA 52.330 52.330 53.959 -1.629 RESID 471 (D): CB 40.220 40.220 40.734 -0.514 RESID 473 (V): N 123.700 123.700 114.620 9.080 RESID 473 (V): C 172.150 172.150 175.135 -2.985 RESID 473 (V): CA 64.390 64.390 64.227 0.163 RESID 473 (V): CB 30.340 30.340 33.237 -2.897 RESID 473 (V): H 8.160 8.160 8.260 -0.100 RESID 474 (F): N 115.610 115.610 118.584 -2.974 RESID 474 (F): C 173.070 173.070 174.088 -1.018 RESID 474 (F): CA 55.170 55.170 56.236 -1.066 RESID 474 (F): CB 41.090 41.090 41.178 -0.088 RESID 474 (F): H 7.700 7.700 8.905 -1.205 RESID 475 (T): N 119.160 119.160 119.441 -0.281 RESID 475 (T): C 169.600 169.600 172.835 -3.235 RESID 475 (T): CA 61.740 61.740 61.434 0.306 RESID 475 (T): CB 69.930 69.930 70.652 -0.722 RESID 475 (T): H 9.230 9.230 9.251 -0.021 RESID 476 (Y): N 124.650 124.650 123.497 1.153 RESID 476 (Y): C 171.710 171.710 174.570 -2.860 RESID 476 (Y): CA 55.920 55.920 55.693 0.227 RESID 476 (Y): CB 39.570 39.570 39.968 -0.398 RESID 476 (Y): H 9.090 9.090 9.212 -0.122 RESID 477 (F): N 116.510 116.510 122.529 -6.019 RESID 477 (F): C 172.140 172.140 174.415 -2.275 RESID 477 (F): CA 55.440 55.440 56.767 -1.327 RESID 477 (F): CB 41.910 41.910 42.806 -0.896 RESID 477 (F): H 8.560 8.560 9.378 -0.818 RESID 478 (Y): N 121.900 121.900 125.870 -3.970 RESID 478 (Y): C 171.560 171.560 173.539 -1.979 RESID 478 (Y): CA 55.640 55.640 56.935 -1.295 RESID 478 (Y): CB 41.640 41.640 42.332 -0.692 RESID 478 (Y): H 8.900 8.900 9.388 -0.488 RESID 479 (K): N 127.120 127.120 127.865 -0.745 RESID 479 (K): C 174.000 174.000 175.535 -1.535 RESID 479 (K): CA 57.780 57.780 55.908 1.872 RESID 479 (K): CB 34.960 34.960 35.136 -0.176 RESID 482 (K): N 123.810 123.810 117.287 6.523 RESID 482 (K): C 170.590 170.590 174.470 -3.880 RESID 482 (K): CA 54.310 54.310 54.827 -0.517 RESID 482 (K): CB 35.710 35.710 36.161 -0.451 RESID 483 (Y): N 113.720 113.720 117.215 -3.495 RESID 483 (Y): C 169.810 169.810 173.449 -3.639 RESID 483 (Y): CA 54.790 54.790 55.214 -0.424 RESID 483 (Y): CB 41.920 41.920 41.462 0.459 RESID 483 (Y): H 8.390 8.390 8.613 -0.223 RESID 484 (W): N 120.770 120.770 122.941 -2.171 RESID 484 (W): C 170.690 170.690 175.304 -4.614 RESID 484 (W): CA 57.990 57.990 56.120 1.870 RESID 484 (W): CB 33.890 33.890 33.522 0.368 RESID 484 (W): H 9.390 9.390 9.552 -0.162 RESID 486 (F): N 130.520 130.520 127.686 2.834 RESID 486 (F): C 170.400 170.400 173.338 -2.938 RESID 486 (F): CA 57.120 57.120 56.706 0.414 RESID 486 (F): CB 40.990 40.990 41.828 -0.838 RESID 486 (F): H 9.770 9.770 9.430 0.340 RESID 487 (N): N 127.350 127.350 125.960 1.390 RESID 487 (N): C 171.720 171.720 175.678 -3.958 RESID 487 (N): CA 51.960 51.960 52.553 -0.593 RESID 487 (N): CB 38.330 38.330 39.782 -1.452 RESID 487 (N): H 7.990 7.990 8.188 -0.198 RESID 488 (N): N 125.310 125.310 126.330 -1.020 RESID 488 (N): C 172.670 172.670 176.972 -4.302 RESID 488 (N): CA 54.580 54.580 55.655 -1.075 RESID 488 (N): CB 37.510 37.510 38.368 -0.858 RESID 488 (N): H 8.790 8.790 9.174 -0.384 RESID 489 (Q): N 118.250 118.250 119.146 -0.896 RESID 489 (Q): C 174.930 174.930 177.103 -2.173 RESID 489 (Q): CA 56.590 56.590 58.151 -1.561 RESID 489 (Q): CB 26.950 26.950 29.059 -2.109 RESID 489 (Q): H 8.350 8.350 8.011 0.339 RESID 490 (K): N 117.080 117.080 117.368 -0.288 RESID 490 (K): C 172.560 172.560 176.642 -4.082 RESID 490 (K): CA 55.200 55.200 56.012 -0.812 RESID 490 (K): CB 32.190 32.190 33.508 -1.318 RESID 491 (L): N 116.330 116.330 119.003 -2.673 RESID 491 (L): C 172.100 172.100 174.620 -2.520 RESID 491 (L): CA 54.410 54.410 55.619 -1.209 RESID 491 (L): CB 36.110 36.110 41.094 -4.984 RESID 491 (L): H 7.720 7.720 7.820 -0.100 RESID 492 (K): N 112.210 112.210 116.778 -4.568 RESID 492 (K): C 174.000 174.000 174.572 -0.572 RESID 492 (K): CA 53.920 53.920 55.138 -1.218 RESID 492 (K): CB 35.050 35.050 36.516 -1.466 RESID 493 (V): N 124.290 124.290 124.469 -0.179 RESID 493 (V): C 172.770 172.770 176.049 -3.279 RESID 493 (V): CA 62.620 62.620 62.249 0.371 RESID 493 (V): CB 31.040 31.040 31.864 -0.824 RESID 493 (V): H 8.140 8.140 8.691 -0.551 RESID 494 (E): N 127.400 127.400 127.955 -0.555 RESID 494 (E): C 171.240 171.240 174.953 -3.713 RESID 494 (E): CA 53.900 53.900 55.081 -1.181 RESID 494 (E): CB 29.460 29.460 29.585 -0.125 RESID 496 (G): N 110.170 110.170 108.063 2.107 RESID 496 (G): C 170.340 170.340 173.061 -2.721 RESID 496 (G): CA 43.790 43.790 45.204 -1.414 RESID 496 (G): H 8.380 8.380 8.500 -0.120 RESID 497 (Y): N 116.700 116.700 119.237 -2.537 RESID 497 (Y): C 170.680 170.680 174.401 -3.721 RESID 497 (Y): CA 55.880 55.880 54.524 1.356 RESID 497 (Y): CB 37.070 37.070 39.716 -2.646 RESID 497 (Y): H 7.100 7.100 7.786 -0.686 RESID 499 (K): N 118.550 118.550 118.307 0.243 RESID 499 (K): C 172.160 172.160 175.314 -3.154 RESID 499 (K): CA 53.450 53.450 54.401 -0.952 RESID 499 (K): CB 35.360 35.360 35.914 -0.555 RESID 501 (A): N 132.310 132.310 131.331 0.979 RESID 501 (A): C 176.620 176.620 178.925 -2.305 RESID 501 (A): CA 52.770 52.770 54.663 -1.893 RESID 501 (A): CB 16.730 16.730 18.927 -2.197 RESID 501 (A): H 8.910 8.910 8.925 -0.015 RESID 502 (L): N 116.370 116.370 118.825 -2.455 RESID 502 (L): C 174.590 174.590 178.762 -4.172 RESID 502 (L): CA 56.520 56.520 57.917 -1.397 RESID 502 (L): CB 38.500 38.500 41.734 -3.234 RESID 502 (L): H 7.090 7.090 7.675 -0.585 RESID 503 (R): N 117.390 117.390 119.377 -1.987 RESID 503 (R): C 175.440 175.440 177.412 -1.972 RESID 503 (R): CA 56.350 56.350 58.641 -2.291 RESID 503 (R): CB 29.270 29.270 30.070 -0.800 RESID 504 (D): N 115.000 115.000 116.952 -1.952 RESID 504 (D): C 174.190 174.190 176.597 -2.407 RESID 504 (D): CA 55.030 55.030 56.460 -1.430 RESID 504 (D): CB 38.490 38.490 41.860 -3.370 RESID 505 (W): N 116.270 116.270 119.071 -2.801 RESID 505 (W): C 174.200 174.200 177.254 -3.054 RESID 505 (W): CA 53.970 53.970 58.052 -4.082 RESID 505 (W): CB 29.670 29.670 30.482 -0.812 RESID 505 (W): H 7.620 7.620 7.815 -0.195 RESID 506 (M): N 109.460 109.460 114.184 -4.724 RESID 506 (M): C 172.980 172.980 177.567 -4.587 RESID 506 (M): CA 52.640 52.640 55.956 -3.316 RESID 506 (M): CB 29.630 29.630 33.212 -3.582 RESID 506 (M): H 6.430 6.430 8.030 -1.600 RESID 507 (G): N 106.190 106.190 103.444 2.746 RESID 507 (G): C 173.360 173.360 174.380 -1.020 RESID 507 (G): CA 45.630 45.630 44.755 0.875 RESID 507 (G): H 7.870 7.870 8.036 -0.166 RESID 508 (C): N 119.500 119.500 121.070 -1.570 RESID 508 (C): C 170.150 170.150 172.554 -2.404 RESID 508 (C): CA 53.990 53.990 56.304 -2.314 RESID 508 (C): CB 39.270 39.270 27.507 11.763 RESID 508 (C): H 7.790 7.790 8.314 -0.524 N HA C CA CB H RESID 320 (D): -2.524 ----- -1.431 -1.863 -2.217 ----- RESID 321 (G): -1.796 ----- -2.896 0.221 ----- 0.086 RESID 322 (N): -0.543 ----- -2.999 -1.584 -2.762 1.286 RESID 323 (F): -4.581 ----- -1.769 -2.443 -3.450 -2.013 RESID 324 (D): 3.104 ----- -3.033 0.122 -1.744 ----- RESID 325 (T): -6.244 ----- -3.584 -1.638 -5.569 -0.293 RESID 326 (V): -0.490 ----- -3.504 -0.353 0.352 -1.299 RESID 327 (A): -0.819 ----- -2.812 -1.493 -0.401 0.481 RESID 328 (M): 1.923 ----- -2.922 -2.513 ----- -0.816 RESID 329 (L): 0.587 ----- -3.707 -1.752 -3.227 -0.558 RESID 330 (R): 4.768 ----- -2.147 -2.156 ----- ----- RESID 331 (G): 1.327 ----- -3.684 -0.146 ----- -0.073 RESID 332 (E): -1.029 ----- -4.555 -2.065 0.881 ----- RESID 333 (M): -1.527 ----- -2.925 -0.608 -0.767 -0.085 RESID 334 (F): -0.453 ----- -2.894 -1.807 2.069 0.112 RESID 335 (V): -1.732 ----- -2.614 -0.977 0.849 -0.403 RESID 336 (F): -4.326 ----- -0.808 -0.419 -1.030 -0.954 RESID 337 (K): 0.366 ----- -5.184 1.789 1.368 ----- RESID 338 (E): 6.474 ----- -2.204 -1.569 -3.271 ----- RESID 339 (R): 3.785 ----- -3.502 -0.671 -2.587 ----- RESID 340 (W): 2.750 ----- -3.065 -0.151 -1.804 0.443 RESID 341 (F): -1.106 ----- -3.421 -0.630 -0.565 0.629 RESID 342 (W): -4.718 ----- -3.461 -0.021 -0.403 0.153 RESID 344 (V): -1.768 ----- -2.535 -1.211 0.793 -0.128 RESID 345 (R): -2.819 ----- -1.858 -0.593 -0.219 ----- RESID 346 (N): 1.484 ----- ----- -0.282 ----- 0.438 RESID 347 (N): -0.386 ----- -2.734 -2.735 -1.856 0.168 RESID 348 (Q): -1.404 ----- -1.769 -1.805 -1.263 -0.585 RESID 349 (V): -0.100 ----- -1.771 -0.190 -0.591 -0.053 RESID 350 (M): 1.619 ----- -3.680 -0.521 -1.318 -0.294 RESID 351 (D): 0.226 ----- -2.634 -0.595 -1.726 ----- RESID 352 (G): 3.002 ----- -3.295 -1.324 ----- -0.204 RESID 353 (Y): -3.757 ----- -3.545 1.131 -2.476 -0.328 RESID 355 (M): -0.536 ----- -3.822 -0.428 -1.418 0.582 RESID 357 (I): 3.312 ----- -2.374 -0.799 0.939 0.385 RESID 358 (G): -0.582 ----- -2.772 -1.859 ----- 0.035 RESID 359 (Q): -2.884 ----- -5.305 -2.675 -1.033 -0.156 RESID 362 (R): -0.311 ----- -2.552 0.897 -1.393 ----- RESID 363 (G): 0.785 ----- -0.231 -1.326 ----- 0.393 RESID 364 (L): -2.495 ----- ----- 4.108 -3.354 -0.077 RESID 366 (A): -7.111 ----- -2.242 -2.048 -0.656 -1.060 RESID 367 (S): -2.671 ----- -0.414 -2.697 -2.694 -0.670 RESID 368 (I): -1.975 ----- -2.121 1.586 -1.594 -0.160 RESID 369 (N): -4.232 ----- ----- -0.917 -1.180 0.252 RESID 370 (T): -1.107 ----- -4.207 -0.217 -5.157 -0.491 RESID 371 (A): 1.950 ----- -1.866 -2.263 0.656 0.151 RESID 372 (Y): -0.500 ----- -4.962 -1.595 -0.226 0.773 RESID 373 (E): 3.432 ----- -3.307 -1.795 -2.078 ----- RESID 374 (R): 5.195 ----- -2.530 0.261 -2.040 ----- RESID 375 (K): 2.085 ----- -3.136 -0.268 -2.053 ----- RESID 376 (D): -0.577 ----- -2.877 -1.412 -2.079 ----- RESID 377 (G): 0.229 ----- -2.528 -1.593 ----- 0.087 RESID 378 (K): -1.418 ----- -3.304 0.906 -3.582 ----- RESID 379 (F): -0.350 ----- -3.100 -5.102 0.110 -0.063 RESID 380 (V): -0.551 ----- -2.865 -1.714 -0.361 0.063 RESID 381 (F): -4.811 ----- -2.022 -1.033 1.512 -0.579 RESID 382 (F): -3.391 ----- -0.855 -1.069 -2.848 -0.657 RESID 383 (K): -1.693 ----- -3.163 0.758 -0.590 ----- RESID 384 (G): 3.479 ----- -3.389 -0.732 ----- 0.175 RESID 385 (D): -0.058 ----- -2.851 -1.311 -3.759 ----- RESID 386 (K): -1.587 ----- -2.634 -1.486 1.040 ----- RESID 387 (H): -4.384 ----- -3.843 -0.649 -1.705 -0.542 RESID 388 (W): 0.519 ----- -3.973 1.909 0.956 -0.117 RESID 389 (V): ----- ----- ----- -1.090 -0.626 ----- RESID 391 (D): -3.849 ----- -2.813 -2.227 -1.331 ----- RESID 392 (E): -0.602 ----- ----- -1.072 ----- ----- RESID 394 (S): 0.671 ----- -1.796 -0.739 -2.860 0.324 RESID 395 (L): 9.028 ----- -2.032 0.362 -2.871 0.223 RESID 396 (E): 3.566 ----- -3.280 -1.319 -1.217 ----- RESID 398 (G): 0.197 ----- ----- -0.747 ----- -0.124 RESID 399 (Y): -2.490 ----- -3.634 1.136 -2.521 -0.581 RESID 401 (K): -2.517 ----- -2.081 -1.232 0.592 ----- RESID 402 (H): 6.632 ----- -1.694 0.009 -0.827 0.744 RESID 403 (I): 3.794 ----- -2.208 -0.788 -1.228 -0.157 RESID 405 (E): -1.678 ----- -2.020 -1.612 -2.275 ----- RESID 406 (L): 2.666 ----- -2.382 0.787 -2.528 0.271 RESID 407 (G): -2.877 ----- -3.903 -1.253 ----- -0.671 RESID 408 (R): -0.614 ----- -2.315 0.871 -1.651 ----- RESID 409 (G): -2.309 ----- -2.663 -0.192 ----- -0.284 RESID 410 (L): -2.120 ----- -3.543 -0.458 -2.630 -0.138 RESID 412 (T): -8.623 ----- -3.820 -2.364 -0.217 -0.370 RESID 413 (D): -2.471 ----- -4.490 -1.573 -1.857 ----- RESID 414 (K): -0.190 ----- -5.226 -1.388 -3.527 ----- RESID 415 (I): -1.416 ----- -3.222 -1.248 -1.011 0.222 RESID 416 (D): -5.147 ----- -3.592 -0.949 -2.301 ----- RESID 417 (A): -6.052 ----- -2.987 -1.368 -3.556 -0.206 RESID 418 (A): 2.700 ----- -3.661 -1.142 1.076 -0.262 RESID 419 (L): -1.286 ----- -3.008 -1.308 -1.195 -0.112 RESID 420 (F): 0.247 ----- -3.725 0.871 -2.168 0.285 RESID 421 (W): 2.371 ----- -4.958 -2.591 -1.406 -0.315 RESID 422 (M): -1.006 ----- -3.182 -1.762 -0.827 -0.831 RESID 424 (N): -6.062 ----- -2.685 -2.373 -1.525 -1.151 RESID 425 (G): -0.995 ----- -1.648 -0.207 ----- -0.386 RESID 426 (K): 2.541 ----- -4.512 -0.546 -4.517 ----- RESID 427 (T): -1.287 ----- -3.269 -0.949 0.025 -0.727 RESID 428 (Y): 0.952 ----- -3.052 -1.364 -0.196 0.043 RESID 429 (F): -4.113 ----- -2.335 -3.933 -0.408 -0.787 RESID 430 (F): -1.489 ----- -1.782 -0.931 -2.266 -0.175 RESID 431 (R): -0.196 ----- -3.534 -0.536 -0.961 ----- RESID 432 (G): 3.795 ----- -2.228 -0.551 ----- 0.080 RESID 433 (N): 4.465 ----- -2.421 -2.087 -3.163 0.005 RESID 434 (K): -1.484 ----- -1.967 -1.533 0.425 ----- RESID 435 (Y): -4.953 ----- -3.940 -0.584 -0.145 -0.123 RESID 436 (Y): -3.583 ----- -4.045 -0.022 -2.132 -0.487 RESID 437 (R): -0.049 ----- -5.054 -0.600 -0.949 ----- RESID 438 (F): 1.946 ----- -3.682 -0.211 0.215 0.175 RESID 439 (N): -0.417 ----- -2.622 -0.663 -0.944 -0.688 RESID 440 (E): -0.069 ----- -1.407 -1.676 -1.123 ----- RESID 441 (E): 2.503 ----- -2.848 -0.072 -1.965 ----- RESID 442 (L): -0.514 ----- -3.490 -2.006 -2.244 -0.463 RESID 443 (R): 1.590 ----- -2.301 -1.134 -3.125 ----- RESID 444 (A): 0.447 ----- -1.530 -1.008 -1.916 -0.215 RESID 445 (V): 4.461 ----- -3.229 -0.645 -0.355 0.038 RESID 446 (D): 3.327 ----- -1.545 -0.553 -1.513 ----- RESID 447 (S): 1.152 ----- ----- 0.384 -1.710 0.071 RESID 448 (E): -4.195 ----- -3.351 -1.003 -3.742 ----- RESID 449 (Y): -2.368 ----- -3.378 0.791 -2.569 -0.290 RESID 451 (K): -0.755 ----- -3.811 -1.072 1.117 ----- RESID 452 (N): 1.450 ----- -3.251 -0.367 -0.150 0.122 RESID 453 (I): -1.478 ----- -3.521 -0.197 0.636 -0.682 RESID 454 (K): 3.927 ----- -2.963 -1.245 -1.902 ----- RESID 455 (V): 3.304 ----- ----- 0.300 -0.196 0.009 RESID 458 (G): 2.095 ----- -2.685 -1.648 ----- 0.049 RESID 459 (I): 1.223 ----- -2.766 -6.447 3.750 -0.019 RESID 461 (E): -7.423 ----- -2.669 -2.125 -1.720 ----- RESID 462 (S): -4.261 ----- 1.199 -0.894 -0.907 -0.076 RESID 464 (R): -8.981 ----- -0.391 -1.546 -2.769 ----- RESID 465 (G): 1.845 ----- -2.861 -0.097 ----- -0.569 RESID 466 (S): 0.995 ----- -2.367 -2.091 -0.764 0.908 RESID 467 (F): -0.882 ----- -2.836 -1.399 -3.598 -0.485 RESID 468 (M): -0.864 ----- -1.691 0.110 -1.907 0.561 RESID 469 (G): -0.911 ----- -3.778 -0.393 ----- -0.074 RESID 471 (D): 0.905 ----- -2.335 -1.629 -0.514 ----- RESID 473 (V): 9.080 ----- -2.985 0.163 -2.897 -0.100 RESID 474 (F): -2.974 ----- -1.018 -1.066 -0.088 -1.205 RESID 475 (T): -0.281 ----- -3.235 0.306 -0.722 -0.021 RESID 476 (Y): 1.153 ----- -2.860 0.227 -0.398 -0.122 RESID 477 (F): -6.019 ----- -2.275 -1.327 -0.896 -0.818 RESID 478 (Y): -3.970 ----- -1.979 -1.295 -0.692 -0.488 RESID 479 (K): -0.745 ----- -1.535 1.872 -0.176 ----- RESID 482 (K): 6.523 ----- -3.880 -0.517 -0.451 ----- RESID 483 (Y): -3.495 ----- -3.639 -0.424 0.459 -0.223 RESID 484 (W): -2.171 ----- -4.614 1.870 0.368 -0.162 RESID 486 (F): 2.834 ----- -2.938 0.414 -0.838 0.340 RESID 487 (N): 1.390 ----- -3.958 -0.593 -1.452 -0.198 RESID 488 (N): -1.020 ----- -4.302 -1.075 -0.858 -0.384 RESID 489 (Q): -0.896 ----- -2.173 -1.561 -2.109 0.339 RESID 490 (K): -0.288 ----- -4.082 -0.812 -1.318 ----- RESID 491 (L): -2.673 ----- -2.520 -1.209 -4.984 -0.100 RESID 492 (K): -4.568 ----- -0.572 -1.218 -1.466 ----- RESID 493 (V): -0.179 ----- -3.279 0.371 -0.824 -0.551 RESID 494 (E): -0.555 ----- -3.713 -1.181 -0.125 ----- RESID 496 (G): 2.107 ----- -2.721 -1.414 ----- -0.120 RESID 497 (Y): -2.537 ----- -3.721 1.356 -2.646 -0.686 RESID 499 (K): 0.243 ----- -3.154 -0.952 -0.555 ----- RESID 501 (A): 0.979 ----- -2.305 -1.893 -2.197 -0.015 RESID 502 (L): -2.455 ----- -4.172 -1.397 -3.234 -0.585 RESID 503 (R): -1.987 ----- -1.972 -2.291 -0.800 ----- RESID 504 (D): -1.952 ----- -2.407 -1.430 -3.370 ----- RESID 505 (W): -2.801 ----- -3.054 -4.082 -0.812 -0.195 RESID 506 (M): -4.724 ----- -4.587 -3.316 -3.582 -1.600 RESID 507 (G): 2.746 ----- -1.020 0.875 ----- -0.166 RESID 508 (C): -1.570 ----- -2.404 -2.314 11.763 -0.524 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 163 Average Difference: 0.513 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.062 ppm Count: 156 Average Difference: 2.880 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 164 Average Difference: 0.930 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 2.362 ppm Count: 143 Average Difference: 1.171 +/- 2.058 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 114 Average Difference: 0.189 +/- 0.495 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.249 -1.969 RESID 319 (C): C 172.450 172.450 175.266 -2.816 RESID 319 (C): CA 54.120 54.120 59.589 -5.469 RESID 319 (C): CB 35.790 35.790 25.584 10.206 RESID 319 (C): H 7.840 7.840 8.562 -0.722 RESID 320 (D): N 119.490 119.490 120.926 -1.436 RESID 320 (D): C 175.400 175.400 176.777 -1.377 RESID 320 (D): CA 54.340 54.340 54.500 -0.160 RESID 320 (D): CB 38.850 38.850 41.212 -2.362 RESID 321 (G): N 104.340 104.340 107.493 -3.153 RESID 321 (G): C 170.010 170.010 173.280 -3.270 RESID 321 (G): CA 44.330 44.330 44.117 0.213 RESID 321 (G): H 7.400 7.400 7.274 0.126 RESID 322 (N): N 116.480 116.480 117.770 -1.290 RESID 322 (N): C 171.640 171.640 174.503 -2.863 RESID 322 (N): CA 52.380 52.380 54.207 -1.827 RESID 322 (N): CB 34.920 34.920 36.822 -1.902 RESID 322 (N): H 9.680 9.680 8.336 1.344 RESID 323 (F): N 115.350 115.350 118.965 -3.615 RESID 323 (F): C 174.210 174.210 176.202 -1.992 RESID 323 (F): CA 55.380 55.380 58.089 -2.709 RESID 323 (F): CB 36.620 36.620 40.047 -3.427 RESID 323 (F): H 5.830 5.830 7.778 -1.948 RESID 324 (D): N 123.020 123.020 119.741 3.279 RESID 324 (D): C 173.680 173.680 176.742 -3.062 RESID 324 (D): CA 57.140 57.140 57.391 -0.251 RESID 324 (D): CB 40.690 40.690 42.466 -1.776 RESID 325 (T): N 105.520 105.520 111.128 -5.608 RESID 325 (T): C 168.580 168.580 172.012 -3.432 RESID 325 (T): CA 60.900 60.900 62.675 -1.775 RESID 325 (T): CB 65.930 65.930 71.528 -5.598 RESID 325 (T): H 7.510 7.510 7.727 -0.217 RESID 326 (V): N 123.990 123.990 124.780 -0.790 RESID 326 (V): C 170.540 170.540 174.047 -3.507 RESID 326 (V): CA 60.760 60.760 60.775 -0.015 RESID 326 (V): CB 34.420 34.420 33.909 0.511 RESID 326 (V): H 7.590 7.590 8.282 -0.692 RESID 327 (A): N 127.500 127.500 128.789 -1.289 RESID 327 (A): C 171.890 171.890 174.676 -2.786 RESID 327 (A): CA 48.790 48.790 49.808 -1.018 RESID 327 (A): CB 22.630 22.630 23.151 -0.521 RESID 327 (A): H 9.320 9.320 8.807 0.513 RESID 328 (M): N 120.340 120.340 118.801 1.539 RESID 328 (M): C 172.020 172.020 174.629 -2.609 RESID 328 (M): CA 51.980 51.980 54.111 -2.131 RESID 328 (M): H 7.590 7.590 8.370 -0.780 RESID 329 (L): N 125.310 125.310 125.848 -0.538 RESID 329 (L): C 173.050 173.050 176.585 -3.535 RESID 329 (L): CA 52.430 52.430 53.865 -1.435 RESID 329 (L): CB 39.490 39.490 42.828 -3.338 RESID 329 (L): H 8.810 8.810 9.134 -0.324 RESID 330 (R): N 128.670 128.670 126.044 2.626 RESID 330 (R): C 174.170 174.170 175.825 -1.655 RESID 330 (R): CA 55.090 55.090 57.537 -2.447 RESID 331 (G): N 103.730 103.730 102.270 1.460 RESID 331 (G): C 170.600 170.600 174.238 -3.638 RESID 331 (G): CA 44.710 44.710 44.719 -0.009 RESID 331 (G): H 8.530 8.530 8.560 -0.030 RESID 332 (E): N 120.620 120.620 122.069 -1.449 RESID 332 (E): C 170.500 170.500 174.674 -4.174 RESID 332 (E): CA 53.020 53.020 55.022 -2.002 RESID 332 (E): CB 31.000 31.000 29.848 1.152 RESID 333 (M): N 123.040 123.040 124.587 -1.547 RESID 333 (M): C 171.330 171.330 174.124 -2.794 RESID 333 (M): CA 54.800 54.800 55.258 -0.458 RESID 333 (M): CB 32.080 32.080 32.871 -0.791 RESID 333 (M): H 8.110 8.110 8.461 -0.351 RESID 334 (F): N 125.980 125.980 126.080 -0.100 RESID 334 (F): C 171.160 171.160 173.959 -2.799 RESID 334 (F): CA 55.140 55.140 56.584 -1.444 RESID 334 (F): CB 42.140 42.140 40.135 2.005 RESID 334 (F): H 8.960 8.960 8.779 0.181 RESID 335 (V): N 122.770 122.770 123.691 -0.921 RESID 335 (V): C 172.130 172.130 174.781 -2.651 RESID 335 (V): CA 60.110 60.110 61.020 -0.909 RESID 335 (V): CB 32.790 32.790 31.917 0.873 RESID 335 (V): H 8.600 8.600 8.869 -0.269 RESID 336 (F): N 124.470 124.470 128.563 -4.093 RESID 336 (F): C 173.710 173.710 174.503 -0.793 RESID 336 (F): CA 56.600 56.600 56.953 -0.353 RESID 336 (F): CB 40.360 40.360 41.248 -0.888 RESID 336 (F): H 8.350 8.350 9.205 -0.855 RESID 337 (K): N 124.820 124.820 124.489 0.331 RESID 337 (K): C 171.000 171.000 176.137 -5.137 RESID 337 (K): CA 56.800 56.800 55.214 1.586 RESID 337 (K): CB 35.580 35.580 34.406 1.174 RESID 338 (E): N 132.800 132.800 126.546 6.254 RESID 338 (E): C 174.450 174.450 176.536 -2.086 RESID 338 (E): CA 58.230 58.230 59.747 -1.517 RESID 338 (E): CB 25.610 25.610 28.867 -3.257 RESID 339 (R): N 123.480 123.480 120.136 3.344 RESID 339 (R): C 172.210 172.210 175.537 -3.327 RESID 339 (R): CA 55.350 55.350 55.655 -0.305 RESID 339 (R): CB 28.510 28.510 31.179 -2.669 RESID 340 (W): N 123.870 123.870 121.555 2.315 RESID 340 (W): C 171.350 171.350 174.264 -2.914 RESID 340 (W): CA 56.500 56.500 56.806 -0.306 RESID 340 (W): CB 32.000 32.000 34.020 -2.020 RESID 340 (W): H 8.620 8.620 8.242 0.378 RESID 341 (F): N 115.800 115.800 117.483 -1.683 RESID 341 (F): C 169.600 169.600 172.896 -3.296 RESID 341 (F): CA 54.890 54.890 55.379 -0.489 RESID 341 (F): CB 41.490 41.490 42.084 -0.594 RESID 341 (F): H 8.970 8.970 8.757 0.213 RESID 342 (W): N 116.890 116.890 120.859 -3.969 RESID 342 (W): C 171.160 171.160 174.575 -3.415 RESID 342 (W): CA 56.050 56.050 55.970 0.080 RESID 342 (W): CB 33.320 33.320 33.839 -0.519 RESID 342 (W): H 9.270 9.270 9.006 0.264 RESID 344 (V): N 120.270 120.270 122.220 -1.950 RESID 344 (V): C 171.570 171.570 174.470 -2.900 RESID 344 (V): CA 58.350 58.350 60.056 -1.706 RESID 344 (V): CB 33.170 33.170 32.314 0.856 RESID 344 (V): H 7.650 7.650 7.721 -0.071 RESID 345 (R): N 123.680 123.680 125.901 -2.221 RESID 345 (R): C 173.020 173.020 175.685 -2.665 RESID 345 (R): CA 54.760 54.760 54.166 0.594 RESID 345 (R): CB 32.120 32.120 32.364 -0.244 RESID 346 (N): N 124.330 124.330 122.668 1.662 RESID 346 (N): CA 53.290 53.290 53.834 -0.544 RESID 346 (N): H 9.380 9.380 8.931 0.449 RESID 347 (N): N 112.720 112.720 112.281 0.439 RESID 347 (N): C 170.830 170.830 173.579 -2.749 RESID 347 (N): CA 51.920 51.920 54.743 -2.823 RESID 347 (N): CB 36.400 36.400 38.088 -1.688 RESID 347 (N): H 8.750 8.750 8.710 0.040 RESID 348 (Q): N 113.940 113.940 115.683 -1.743 RESID 348 (Q): C 171.870 171.870 174.526 -2.656 RESID 348 (Q): CA 52.950 52.950 54.512 -1.562 RESID 348 (Q): CB 31.010 31.010 33.157 -2.147 RESID 348 (Q): H 7.050 7.050 7.252 -0.202 RESID 349 (V): N 124.270 124.270 122.175 2.095 RESID 349 (V): C 174.380 174.380 176.107 -1.727 RESID 349 (V): CA 62.160 62.160 62.039 0.121 RESID 349 (V): CB 30.660 30.660 31.431 -0.771 RESID 349 (V): H 8.540 8.540 8.593 -0.053 RESID 350 (M): N 128.170 128.170 127.562 0.608 RESID 350 (M): C 173.040 173.040 176.593 -3.553 RESID 350 (M): CA 55.400 55.400 55.889 -0.489 RESID 350 (M): CB 32.370 32.370 33.426 -1.056 RESID 350 (M): H 8.010 8.010 8.525 -0.515 RESID 351 (D): N 121.540 121.540 121.736 -0.196 RESID 351 (D): C 174.270 174.270 177.278 -3.008 RESID 351 (D): CA 55.060 55.060 56.027 -0.967 RESID 351 (D): CB 39.610 39.610 41.538 -1.928 RESID 352 (G): N 110.480 110.480 109.308 1.172 RESID 352 (G): C 169.810 169.810 173.029 -3.219 RESID 352 (G): CA 43.460 43.460 44.900 -1.440 RESID 352 (G): H 8.430 8.430 8.784 -0.354 RESID 353 (Y): N 116.590 116.590 120.267 -3.677 RESID 353 (Y): C 170.540 170.540 174.044 -3.504 RESID 353 (Y): CA 55.880 55.880 54.717 1.163 RESID 353 (Y): CB 36.450 36.450 39.303 -2.853 RESID 353 (Y): H 7.140 7.140 7.750 -0.610 RESID 355 (M): N 119.690 119.690 121.801 -2.111 RESID 355 (M): C 169.770 169.770 173.691 -3.921 RESID 355 (M): CA 51.790 51.790 52.080 -0.290 RESID 355 (M): CB 34.580 34.580 35.745 -1.165 RESID 355 (M): H 8.320 8.320 8.005 0.315 RESID 357 (I): N 128.410 128.410 124.695 3.715 RESID 357 (I): C 175.580 175.580 177.839 -2.259 RESID 357 (I): CA 64.980 64.980 65.718 -0.737 RESID 357 (I): CB 38.690 38.690 37.755 0.935 RESID 357 (I): H 9.000 9.000 8.794 0.205 RESID 358 (G): N 103.620 103.620 104.003 -0.383 RESID 358 (G): C 172.130 172.130 175.167 -3.037 RESID 358 (G): CA 44.490 44.490 46.327 -1.837 RESID 358 (G): H 8.620 8.620 8.559 0.061 RESID 359 (Q): N 116.900 116.900 120.127 -3.227 RESID 359 (Q): C 172.420 172.420 177.159 -4.739 RESID 359 (Q): CA 55.160 55.160 57.855 -2.695 RESID 359 (Q): CB 27.940 27.940 28.853 -0.913 RESID 359 (Q): H 7.320 7.320 7.422 -0.102 RESID 362 (R): N 123.330 123.330 124.669 -1.339 RESID 362 (R): C 173.930 173.930 176.748 -2.818 RESID 362 (R): CA 58.710 58.710 57.976 0.734 RESID 362 (R): CB 28.120 28.120 28.401 -0.281 RESID 363 (G): N 113.280 113.280 110.617 2.663 RESID 363 (G): C 172.320 172.320 172.956 -0.636 RESID 363 (G): CA 43.440 43.440 44.683 -1.243 RESID 363 (G): H 8.560 8.560 8.184 0.376 RESID 364 (L): N 120.390 120.390 123.445 -3.055 RESID 364 (L): CA 55.550 55.550 51.717 3.833 RESID 364 (L): CB 39.720 39.720 42.763 -3.043 RESID 364 (L): H 7.630 7.630 7.789 -0.159 RESID 366 (A): N 112.730 112.730 119.772 -7.042 RESID 366 (A): C 174.680 174.680 176.952 -2.272 RESID 366 (A): CA 49.610 49.610 51.615 -2.005 RESID 366 (A): CB 19.060 19.060 19.744 -0.684 RESID 366 (A): H 7.000 7.000 8.053 -1.053 RESID 367 (S): N 112.050 112.050 114.597 -2.547 RESID 367 (S): C 173.030 173.030 173.524 -0.494 RESID 367 (S): CA 57.110 57.110 59.829 -2.719 RESID 367 (S): CB 59.200 59.200 61.774 -2.574 RESID 367 (S): H 8.090 8.090 8.774 -0.684 RESID 368 (I): N 114.470 114.470 115.762 -1.292 RESID 368 (I): C 172.110 172.110 174.254 -2.144 RESID 368 (I): CA 60.510 60.510 58.941 1.569 RESID 368 (I): CB 37.590 37.590 39.620 -2.030 RESID 368 (I): H 7.600 7.600 7.771 -0.171 RESID 369 (N): N 114.340 114.340 118.666 -4.326 RESID 369 (N): CA 54.010 54.010 54.845 -0.835 RESID 369 (N): CB 40.450 40.450 41.447 -0.997 RESID 369 (N): H 9.190 9.190 9.008 0.182 RESID 370 (T): N 109.290 109.290 110.148 -0.858 RESID 370 (T): C 167.900 167.900 172.146 -4.246 RESID 370 (T): CA 61.130 61.130 61.374 -0.244 RESID 370 (T): CB 67.520 67.520 72.760 -5.240 RESID 370 (T): H 7.470 7.470 7.677 -0.207 RESID 371 (A): N 126.300 126.300 123.792 2.508 RESID 371 (A): C 172.740 172.740 174.701 -1.961 RESID 371 (A): CA 49.920 49.920 51.574 -1.654 RESID 371 (A): CB 22.420 22.420 21.879 0.541 RESID 371 (A): H 8.670 8.670 8.548 0.122 RESID 372 (Y): N 117.070 117.070 119.097 -2.027 RESID 372 (Y): C 167.960 167.960 172.960 -5.000 RESID 372 (Y): CA 55.360 55.360 56.245 -0.884 RESID 372 (Y): CB 39.450 39.450 41.240 -1.790 RESID 372 (Y): H 8.850 8.850 8.596 0.254 RESID 373 (E): N 122.650 122.650 121.459 1.191 RESID 373 (E): C 172.140 172.140 175.780 -3.640 RESID 373 (E): CA 53.000 53.000 53.830 -0.830 RESID 373 (E): CB 30.020 30.020 31.162 -1.142 RESID 374 (R): N 123.910 123.910 125.440 -1.530 RESID 374 (R): C 174.590 174.590 176.001 -1.411 RESID 374 (R): CA 53.660 53.660 54.842 -1.182 RESID 374 (R): CB 29.900 29.900 31.429 -1.529 RESID 375 (K): N 121.670 121.670 119.949 1.721 RESID 375 (K): C 174.370 174.370 177.766 -3.396 RESID 375 (K): CA 58.770 58.770 58.858 -0.088 RESID 375 (K): CB 30.340 30.340 32.753 -2.413 RESID 376 (D): N 114.870 114.870 117.804 -2.934 RESID 376 (D): C 174.310 174.310 177.394 -3.084 RESID 376 (D): CA 52.210 52.210 55.009 -2.799 RESID 376 (D): CB 38.190 38.190 40.713 -2.523 RESID 377 (G): N 109.050 109.050 106.223 2.827 RESID 377 (G): C 171.700 171.700 173.646 -1.946 RESID 377 (G): CA 43.560 43.560 44.454 -0.894 RESID 377 (G): H 7.920 7.920 8.086 -0.166 RESID 378 (K): N 119.440 119.440 120.893 -1.453 RESID 378 (K): C 172.100 172.100 175.093 -2.993 RESID 378 (K): CA 55.820 55.820 56.093 -0.273 RESID 378 (K): CB 30.130 30.130 33.230 -3.100 RESID 379 (F): N 119.230 119.230 118.314 0.916 RESID 379 (F): C 171.750 171.750 174.360 -2.610 RESID 379 (F): CA 51.660 51.660 55.930 -4.270 RESID 379 (F): CB 38.840 38.840 39.899 -1.059 RESID 379 (F): H 8.500 8.500 8.515 -0.015 RESID 380 (V): N 123.080 123.080 122.095 0.985 RESID 380 (V): C 171.660 171.660 174.314 -2.654 RESID 380 (V): CA 59.300 59.300 60.955 -1.655 RESID 380 (V): CB 30.940 30.940 32.812 -1.872 RESID 380 (V): H 8.740 8.740 8.502 0.238 RESID 381 (F): N 122.010 122.010 125.572 -3.562 RESID 381 (F): C 172.770 172.770 174.853 -2.083 RESID 381 (F): CA 55.060 55.060 55.799 -0.739 RESID 381 (F): CB 42.870 42.870 40.916 1.954 RESID 381 (F): H 8.710 8.710 9.110 -0.400 RESID 382 (F): N 119.140 119.140 123.312 -4.172 RESID 382 (F): C 173.300 173.300 174.473 -1.173 RESID 382 (F): CA 56.280 56.280 57.359 -1.079 RESID 382 (F): CB 40.680 40.680 42.222 -1.542 RESID 382 (F): H 8.780 8.780 9.526 -0.746 RESID 383 (K): N 121.980 121.980 123.652 -1.672 RESID 383 (K): C 173.400 173.400 176.829 -3.429 RESID 383 (K): CA 56.600 56.600 55.768 0.832 RESID 383 (K): CB 33.860 33.860 34.233 -0.373 RESID 384 (G): N 121.230 121.230 118.339 2.891 RESID 384 (G): C 170.470 170.470 173.258 -2.788 RESID 384 (G): CA 46.330 46.330 46.724 -0.394 RESID 384 (G): H 9.090 9.090 9.857 -0.767 RESID 385 (D): N 123.940 123.940 123.943 -0.003 RESID 385 (D): C 172.720 172.720 175.648 -2.928 RESID 385 (D): CA 52.120 52.120 53.521 -1.401 RESID 385 (D): CB 37.900 37.900 41.204 -3.304 RESID 386 (K): N 118.020 118.020 119.619 -1.599 RESID 386 (K): C 172.130 172.130 174.806 -2.676 RESID 386 (K): CA 53.240 53.240 54.637 -1.397 RESID 386 (K): CB 36.030 36.030 35.150 0.880 RESID 387 (H): N 112.460 112.460 116.429 -3.969 RESID 387 (H): C 169.230 169.230 173.181 -3.951 RESID 387 (H): CA 53.270 53.270 54.355 -1.085 RESID 387 (H): CB 30.880 30.880 32.428 -1.548 RESID 387 (H): H 8.180 8.180 8.406 -0.226 RESID 388 (W): N 121.170 121.170 122.055 -0.885 RESID 388 (W): C 170.610 170.610 174.612 -4.002 RESID 388 (W): CA 58.100 58.100 56.023 2.078 RESID 388 (W): CB 34.210 34.210 32.229 1.981 RESID 388 (W): H 9.160 9.160 9.245 -0.085 RESID 389 (V): CA 59.630 59.630 60.705 -1.075 RESID 389 (V): CB 31.780 31.780 31.922 -0.142 RESID 391 (D): N 121.310 121.310 125.240 -3.930 RESID 391 (D): C 173.460 173.460 176.295 -2.835 RESID 391 (D): CA 51.080 51.080 53.313 -2.233 RESID 391 (D): CB 39.890 39.890 41.569 -1.679 RESID 392 (E): N 124.540 124.540 125.388 -0.848 RESID 392 (E): CA 58.220 58.220 59.200 -0.980 RESID 394 (S): N 116.210 116.210 115.247 0.963 RESID 394 (S): C 170.920 170.920 172.983 -2.063 RESID 394 (S): CA 56.680 56.680 57.557 -0.877 RESID 394 (S): CB 62.780 62.780 65.384 -2.604 RESID 394 (S): H 8.210 8.210 8.200 0.010 RESID 395 (L): N 133.510 133.510 125.797 7.713 RESID 395 (L): C 173.970 173.970 176.243 -2.273 RESID 395 (L): CA 54.170 54.170 53.964 0.206 RESID 395 (L): CB 39.540 39.540 42.305 -2.765 RESID 395 (L): H 8.640 8.640 8.508 0.132 RESID 396 (E): N 130.330 130.330 127.348 2.982 RESID 396 (E): C 171.360 171.360 174.888 -3.528 RESID 396 (E): CA 54.100 54.100 54.809 -0.710 RESID 396 (E): CB 28.120 28.120 30.006 -1.886 RESID 398 (G): N 109.700 109.700 109.568 0.132 RESID 398 (G): CA 44.040 44.040 44.624 -0.584 RESID 398 (G): H 8.540 8.540 8.614 -0.074 RESID 399 (Y): N 117.160 117.160 120.866 -3.706 RESID 399 (Y): C 170.500 170.500 174.115 -3.615 RESID 399 (Y): CA 55.970 55.970 55.062 0.908 RESID 399 (Y): CB 36.750 36.750 38.854 -2.104 RESID 399 (Y): H 7.290 7.290 7.484 -0.194 RESID 401 (K): N 116.010 116.010 117.914 -1.904 RESID 401 (K): C 173.160 173.160 175.225 -2.065 RESID 401 (K): CA 53.050 53.050 54.451 -1.401 RESID 401 (K): CB 36.600 36.600 36.891 -0.291 RESID 402 (H): N 125.670 125.670 118.771 6.899 RESID 402 (H): C 175.960 175.960 177.689 -1.729 RESID 402 (H): CA 56.810 56.810 57.491 -0.681 RESID 402 (H): CB 29.700 29.700 30.610 -0.910 RESID 402 (H): H 9.090 9.090 8.806 0.284 RESID 403 (I): N 125.460 125.460 122.840 2.620 RESID 403 (I): C 175.500 175.500 177.508 -2.008 RESID 403 (I): CA 64.820 64.820 65.467 -0.647 RESID 403 (I): CB 36.370 36.370 37.570 -1.200 RESID 403 (I): H 8.360 8.360 8.449 -0.089 RESID 405 (E): N 115.940 115.940 117.872 -1.932 RESID 405 (E): C 175.530 175.530 177.677 -2.147 RESID 405 (E): CA 55.550 55.550 57.254 -1.704 RESID 405 (E): CB 27.770 27.770 29.912 -2.142 RESID 406 (L): N 122.370 122.370 119.510 2.860 RESID 406 (L): C 173.990 173.990 176.576 -2.586 RESID 406 (L): CA 56.460 56.460 55.722 0.738 RESID 406 (L): CB 40.450 40.450 43.174 -2.724 RESID 406 (L): H 7.790 7.790 7.593 0.197 RESID 407 (G): N 100.420 100.420 103.998 -3.578 RESID 407 (G): C 168.370 168.370 172.312 -3.942 RESID 407 (G): CA 43.710 43.710 44.842 -1.132 RESID 407 (G): H 6.570 6.570 7.278 -0.708 RESID 408 (R): N 119.880 119.880 123.590 -3.710 RESID 408 (R): C 174.320 174.320 176.835 -2.515 RESID 408 (R): CA 55.360 55.360 54.580 0.780 RESID 408 (R): CB 30.230 30.230 30.170 0.060 RESID 409 (G): N 110.180 110.180 114.139 -3.959 RESID 409 (G): C 171.480 171.480 174.318 -2.838 RESID 409 (G): CA 44.660 44.660 44.483 0.177 RESID 409 (G): H 8.470 8.470 8.566 -0.096 RESID 410 (L): N 120.260 120.260 122.606 -2.346 RESID 410 (L): C 171.460 171.460 175.052 -3.592 RESID 410 (L): CA 51.350 51.350 53.128 -1.778 RESID 410 (L): CB 39.050 39.050 41.433 -2.383 RESID 410 (L): H 7.370 7.370 7.291 0.079 RESID 412 (T): N 107.350 107.350 116.344 -8.994 RESID 412 (T): C 171.370 171.370 174.468 -3.098 RESID 412 (T): CA 60.430 60.430 62.782 -2.352 RESID 412 (T): CB 68.450 68.450 68.365 0.085 RESID 412 (T): H 8.020 8.020 8.362 -0.342 RESID 413 (D): N 119.010 119.010 120.898 -1.888 RESID 413 (D): C 171.650 171.650 176.362 -4.712 RESID 413 (D): CA 53.640 53.640 55.202 -1.562 RESID 413 (D): CB 39.170 39.170 41.466 -2.296 RESID 414 (K): N 116.840 116.840 117.391 -0.551 RESID 414 (K): C 169.410 169.410 174.631 -5.221 RESID 414 (K): CA 54.200 54.200 55.451 -1.251 RESID 414 (K): CB 31.610 31.610 35.530 -3.920 RESID 415 (I): N 118.470 118.470 119.708 -1.238 RESID 415 (I): C 172.080 172.080 175.055 -2.975 RESID 415 (I): CA 58.060 58.060 59.476 -1.416 RESID 415 (I): CB 38.030 38.030 39.621 -1.591 RESID 415 (I): H 8.990 8.990 8.644 0.346 RESID 416 (D): N 122.450 122.450 125.834 -3.384 RESID 416 (D): C 172.090 172.090 175.478 -3.388 RESID 416 (D): CA 56.180 56.180 55.815 0.365 RESID 416 (D): CB 40.360 40.360 42.986 -2.626 RESID 417 (A): N 113.150 113.150 120.152 -7.002 RESID 417 (A): C 171.870 171.870 174.706 -2.836 RESID 417 (A): CA 50.320 50.320 52.220 -1.900 RESID 417 (A): CB 19.100 19.100 22.006 -2.906 RESID 417 (A): H 7.370 7.370 7.649 -0.279 RESID 418 (A): N 124.680 124.680 124.245 0.435 RESID 418 (A): C 171.250 171.250 175.528 -4.278 RESID 418 (A): CA 49.990 49.990 50.790 -0.800 RESID 418 (A): CB 21.570 21.570 19.722 1.848 RESID 418 (A): H 8.000 8.000 8.482 -0.482 RESID 419 (L): N 123.840 123.840 125.193 -1.353 RESID 419 (L): C 171.530 171.530 174.688 -3.158 RESID 419 (L): CA 52.160 52.160 53.452 -1.292 RESID 419 (L): CB 44.410 44.410 45.244 -0.834 RESID 419 (L): H 8.770 8.770 8.777 -0.007 RESID 420 (F): N 128.490 128.490 127.984 0.506 RESID 420 (F): C 171.110 171.110 174.799 -3.689 RESID 420 (F): CA 57.140 57.140 55.971 1.169 RESID 420 (F): CB 38.020 38.020 40.489 -2.469 RESID 420 (F): H 8.970 8.970 8.705 0.265 RESID 421 (W): N 134.400 134.400 131.962 2.438 RESID 421 (W): C 170.620 170.620 175.657 -5.037 RESID 421 (W): CA 54.450 54.450 56.857 -2.407 RESID 421 (W): CB 27.920 27.920 29.279 -1.359 RESID 421 (W): H 8.980 8.980 9.414 -0.434 RESID 422 (M): N 124.640 124.640 124.874 -0.234 RESID 422 (M): C 171.890 171.890 174.969 -3.079 RESID 422 (M): CA 58.440 58.440 60.229 -1.789 RESID 422 (M): CB 29.010 29.010 29.730 -0.720 RESID 422 (M): H 6.990 6.990 7.790 -0.800 RESID 424 (N): N 108.180 108.180 114.035 -5.855 RESID 424 (N): C 173.660 173.660 175.865 -2.205 RESID 424 (N): CA 50.510 50.510 52.712 -2.202 RESID 424 (N): CB 38.140 38.140 39.322 -1.182 RESID 424 (N): H 6.970 6.970 8.130 -1.160 RESID 425 (G): N 109.250 109.250 109.137 0.113 RESID 425 (G): C 171.710 171.710 173.969 -2.259 RESID 425 (G): CA 45.650 45.650 45.433 0.217 RESID 425 (G): H 8.190 8.190 8.682 -0.492 RESID 426 (K): N 121.410 121.410 119.460 1.950 RESID 426 (K): C 170.680 170.680 175.008 -4.328 RESID 426 (K): CA 53.910 53.910 54.153 -0.243 RESID 426 (K): CB 32.100 32.100 36.283 -4.183 RESID 427 (T): N 115.760 115.760 116.643 -0.883 RESID 427 (T): C 170.690 170.690 173.395 -2.705 RESID 427 (T): CA 60.170 60.170 61.585 -1.415 RESID 427 (T): CB 69.720 69.720 70.079 -0.359 RESID 427 (T): H 7.970 7.970 8.526 -0.556 RESID 428 (Y): N 124.420 124.420 123.942 0.478 RESID 428 (Y): C 171.450 171.450 174.441 -2.991 RESID 428 (Y): CA 54.820 54.820 55.852 -1.032 RESID 428 (Y): CB 39.570 39.570 39.661 -0.091 RESID 428 (Y): H 9.400 9.400 9.429 -0.029 RESID 429 (F): N 119.010 119.010 123.399 -4.389 RESID 429 (F): C 172.380 172.380 174.942 -2.562 RESID 429 (F): CA 53.640 53.640 57.491 -3.851 RESID 429 (F): CB 40.240 40.240 39.894 0.346 RESID 429 (F): H 8.550 8.550 9.278 -0.728 RESID 430 (F): N 122.000 122.000 125.056 -3.056 RESID 430 (F): C 172.420 172.420 174.810 -2.390 RESID 430 (F): CA 56.280 56.280 57.969 -1.689 RESID 430 (F): CB 39.400 39.400 40.621 -1.221 RESID 430 (F): H 9.260 9.260 9.511 -0.251 RESID 431 (R): N 123.290 123.290 123.405 -0.115 RESID 431 (R): C 173.080 173.080 176.751 -3.671 RESID 431 (R): CA 53.920 53.920 55.211 -1.291 RESID 431 (R): CB 30.370 30.370 32.945 -2.575 RESID 432 (G): N 121.860 121.860 117.661 4.199 RESID 432 (G): C 171.980 171.980 173.680 -1.700 RESID 432 (G): CA 46.490 46.490 46.987 -0.497 RESID 432 (G): H 9.930 9.930 9.974 -0.044 RESID 433 (N): N 127.000 127.000 122.822 4.178 RESID 433 (N): C 172.050 172.050 174.495 -2.445 RESID 433 (N): CA 50.730 50.730 52.350 -1.620 RESID 433 (N): CB 36.350 36.350 39.585 -3.235 RESID 433 (N): H 8.440 8.440 8.528 -0.088 RESID 434 (K): N 119.690 119.690 120.494 -0.804 RESID 434 (K): C 172.350 172.350 174.272 -1.922 RESID 434 (K): CA 53.660 53.660 55.477 -1.817 RESID 434 (K): CB 36.440 36.440 37.237 -0.797 RESID 435 (Y): N 116.080 116.080 117.579 -1.499 RESID 435 (Y): C 169.690 169.690 173.749 -4.059 RESID 435 (Y): CA 54.850 54.850 55.300 -0.451 RESID 435 (Y): CB 41.040 41.040 40.957 0.083 RESID 435 (Y): H 8.840 8.840 8.653 0.187 RESID 436 (Y): N 118.380 118.380 121.348 -2.968 RESID 436 (Y): C 170.720 170.720 174.960 -4.240 RESID 436 (Y): CA 56.300 56.300 56.579 -0.279 RESID 436 (Y): CB 39.600 39.600 41.585 -1.985 RESID 436 (Y): H 9.200 9.200 9.586 -0.386 RESID 437 (R): N 124.500 124.500 125.368 -0.868 RESID 437 (R): C 169.600 169.600 174.818 -5.218 RESID 437 (R): CA 54.200 54.200 54.813 -0.613 RESID 437 (R): CB 29.870 29.870 30.488 -0.619 RESID 438 (F): N 130.100 130.100 128.486 1.614 RESID 438 (F): C 169.500 169.500 173.250 -3.750 RESID 438 (F): CA 56.250 56.250 56.341 -0.091 RESID 438 (F): CB 41.900 41.900 40.998 0.902 RESID 438 (F): H 9.480 9.480 9.291 0.189 RESID 439 (N): N 125.960 125.960 127.222 -1.262 RESID 439 (N): C 172.650 172.650 175.377 -2.727 RESID 439 (N): CA 50.680 50.680 51.993 -1.313 RESID 439 (N): CB 37.910 37.910 39.083 -1.173 RESID 439 (N): H 7.610 7.610 8.583 -0.973 RESID 440 (E): N 125.770 125.770 125.849 -0.079 RESID 440 (E): C 175.540 175.540 177.591 -2.051 RESID 440 (E): CA 57.760 57.760 59.445 -1.685 RESID 440 (E): CB 28.320 28.320 29.547 -1.227 RESID 441 (E): N 119.290 119.290 116.812 2.478 RESID 441 (E): C 175.520 175.520 177.969 -2.449 RESID 441 (E): CA 58.290 58.290 57.944 0.346 RESID 441 (E): CB 27.540 27.540 29.767 -2.227 RESID 442 (L): N 117.230 117.230 117.347 -0.117 RESID 442 (L): C 173.760 173.760 176.864 -3.104 RESID 442 (L): CA 53.190 53.190 54.459 -1.269 RESID 442 (L): CB 40.410 40.410 42.859 -2.449 RESID 442 (L): H 7.240 7.240 7.459 -0.219 RESID 443 (R): N 115.940 115.940 115.069 0.871 RESID 443 (R): C 172.310 172.310 174.784 -2.474 RESID 443 (R): CA 55.520 55.520 57.061 -1.541 RESID 443 (R): CB 24.640 24.640 27.838 -3.198 RESID 444 (A): N 118.710 118.710 118.323 0.387 RESID 444 (A): C 173.970 173.970 175.540 -1.570 RESID 444 (A): CA 50.190 50.190 51.336 -1.146 RESID 444 (A): CB 20.880 20.880 22.712 -1.832 RESID 444 (A): H 6.940 6.940 7.225 -0.285 RESID 445 (V): N 124.050 124.050 119.284 4.766 RESID 445 (V): C 172.770 172.770 176.250 -3.480 RESID 445 (V): CA 61.800 61.800 62.303 -0.503 RESID 445 (V): CB 31.490 31.490 31.709 -0.219 RESID 445 (V): H 8.190 8.190 8.371 -0.181 RESID 446 (D): N 128.650 128.650 128.075 0.575 RESID 446 (D): C 174.230 174.230 176.324 -2.094 RESID 446 (D): CA 54.170 54.170 54.653 -0.483 RESID 446 (D): CB 40.640 40.640 42.060 -1.420 RESID 447 (S): N 115.550 115.550 116.174 -0.624 RESID 447 (S): CA 59.650 59.650 59.940 -0.290 RESID 447 (S): CB 62.220 62.220 63.804 -1.584 RESID 447 (S): H 8.400 8.400 8.266 0.134 RESID 448 (E): N 116.070 116.070 117.722 -1.652 RESID 448 (E): C 171.320 171.320 174.381 -3.061 RESID 448 (E): CA 56.740 56.740 57.689 -0.949 RESID 448 (E): CB 25.820 25.820 28.904 -3.084 RESID 449 (Y): N 116.070 116.070 117.780 -1.710 RESID 449 (Y): C 170.400 170.400 173.796 -3.396 RESID 449 (Y): CA 55.960 55.960 55.348 0.612 RESID 449 (Y): CB 36.930 36.930 40.188 -3.258 RESID 449 (Y): H 7.450 7.450 7.578 -0.128 RESID 451 (K): N 118.500 118.500 119.149 -0.649 RESID 451 (K): C 171.490 171.490 175.358 -3.868 RESID 451 (K): CA 53.420 53.420 54.294 -0.874 RESID 451 (K): CB 35.480 35.480 34.432 1.048 RESID 452 (N): N 120.060 120.060 118.975 1.085 RESID 452 (N): C 173.910 173.910 177.097 -3.187 RESID 452 (N): CA 52.780 52.780 53.533 -0.753 RESID 452 (N): CB 38.880 38.880 38.896 -0.016 RESID 452 (N): H 8.480 8.480 8.360 0.120 RESID 453 (I): N 124.000 124.000 126.167 -2.167 RESID 453 (I): C 173.170 173.170 176.883 -3.713 RESID 453 (I): CA 63.060 63.060 63.235 -0.175 RESID 453 (I): CB 38.930 38.930 38.319 0.611 RESID 453 (I): H 8.390 8.390 9.160 -0.770 RESID 454 (K): N 123.470 123.470 119.895 3.575 RESID 454 (K): C 174.400 174.400 177.789 -3.389 RESID 454 (K): CA 57.370 57.370 58.609 -1.240 RESID 454 (K): CB 30.070 30.070 31.779 -1.709 RESID 455 (V): N 118.870 118.870 116.600 2.270 RESID 455 (V): CA 64.620 64.620 64.944 -0.324 RESID 455 (V): CB 31.280 31.280 31.361 -0.081 RESID 455 (V): H 7.440 7.440 7.431 0.009 RESID 458 (G): N 113.440 113.440 113.385 0.055 RESID 458 (G): C 171.660 171.660 174.267 -2.607 RESID 458 (G): CA 43.320 43.320 44.868 -1.548 RESID 458 (G): H 8.570 8.570 8.660 -0.090 RESID 459 (I): N 125.290 125.290 123.911 1.379 RESID 459 (I): C 171.640 171.640 174.145 -2.505 RESID 459 (I): CA 50.850 50.850 57.103 -6.253 RESID 459 (I): CB 40.940 40.940 37.661 3.279 RESID 459 (I): H 7.920 7.920 7.751 0.169 RESID 461 (E): N 112.780 112.780 121.122 -8.342 RESID 461 (E): C 173.420 173.420 176.178 -2.758 RESID 461 (E): CA 54.490 54.490 57.277 -2.787 RESID 461 (E): CB 28.310 28.310 29.757 -1.447 RESID 462 (S): N 112.080 112.080 115.552 -3.472 RESID 462 (S): C 173.440 173.440 172.790 0.650 RESID 462 (S): CA 57.140 57.140 58.615 -1.475 RESID 462 (S): CB 61.250 61.250 61.393 -0.143 RESID 462 (S): H 8.430 8.430 8.547 -0.117 RESID 464 (R): N 112.600 112.600 118.171 -5.571 RESID 464 (R): C 175.580 175.580 175.228 0.352 RESID 464 (R): CA 53.890 53.890 54.808 -0.918 RESID 464 (R): CB 30.160 30.160 32.873 -2.713 RESID 465 (G): N 107.330 107.330 106.176 1.154 RESID 465 (G): C 169.370 169.370 172.034 -2.664 RESID 465 (G): CA 44.460 44.460 45.627 -1.167 RESID 465 (G): H 7.830 7.830 7.802 0.028 RESID 466 (S): N 118.470 118.470 118.654 -0.184 RESID 466 (S): C 170.800 170.800 173.263 -2.463 RESID 466 (S): CA 55.030 55.030 57.700 -2.670 RESID 466 (S): CB 63.420 63.420 65.187 -1.767 RESID 466 (S): H 9.370 9.370 8.573 0.797 RESID 467 (F): N 119.370 119.370 120.046 -0.676 RESID 467 (F): C 170.940 170.940 173.558 -2.618 RESID 467 (F): CA 54.910 54.910 56.023 -1.113 RESID 467 (F): CB 38.560 38.560 42.266 -3.706 RESID 467 (F): H 8.050 8.050 8.530 -0.480 RESID 468 (M): N 121.000 121.000 122.296 -1.296 RESID 468 (M): C 174.340 174.340 176.181 -1.841 RESID 468 (M): CA 54.890 54.890 54.903 -0.013 RESID 468 (M): CB 33.420 33.420 34.732 -1.312 RESID 468 (M): H 9.290 9.290 8.733 0.557 RESID 469 (G): N 109.250 109.250 110.542 -1.292 RESID 469 (G): C 172.270 172.270 175.572 -3.302 RESID 469 (G): CA 44.080 44.080 44.636 -0.556 RESID 469 (G): H 8.890 8.890 8.884 0.006 RESID 471 (D): N 119.270 119.270 118.817 0.453 RESID 471 (D): C 173.540 173.540 176.155 -2.615 RESID 471 (D): CA 52.330 52.330 53.778 -1.448 RESID 471 (D): CB 40.220 40.220 40.662 -0.442 RESID 473 (V): N 123.700 123.700 115.071 8.629 RESID 473 (V): C 172.150 172.150 174.973 -2.823 RESID 473 (V): CA 64.390 64.390 64.288 0.102 RESID 473 (V): CB 30.340 30.340 33.985 -3.645 RESID 473 (V): H 8.160 8.160 8.486 -0.326 RESID 474 (F): N 115.610 115.610 118.205 -2.595 RESID 474 (F): C 173.070 173.070 174.254 -1.184 RESID 474 (F): CA 55.170 55.170 56.293 -1.123 RESID 474 (F): CB 41.090 41.090 41.723 -0.633 RESID 474 (F): H 7.700 7.700 8.968 -1.268 RESID 475 (T): N 119.160 119.160 117.432 1.728 RESID 475 (T): C 169.600 169.600 172.632 -3.032 RESID 475 (T): CA 61.740 61.740 61.599 0.141 RESID 475 (T): CB 69.930 69.930 71.046 -1.116 RESID 475 (T): H 9.230 9.230 9.132 0.098 RESID 476 (Y): N 124.650 124.650 123.299 1.351 RESID 476 (Y): C 171.710 171.710 174.624 -2.914 RESID 476 (Y): CA 55.920 55.920 55.851 0.069 RESID 476 (Y): CB 39.570 39.570 40.395 -0.825 RESID 476 (Y): H 9.090 9.090 9.160 -0.070 RESID 477 (F): N 116.510 116.510 122.806 -6.296 RESID 477 (F): C 172.140 172.140 174.510 -2.370 RESID 477 (F): CA 55.440 55.440 56.500 -1.060 RESID 477 (F): CB 41.910 41.910 41.335 0.575 RESID 477 (F): H 8.560 8.560 9.455 -0.895 RESID 478 (Y): N 121.900 121.900 127.711 -5.811 RESID 478 (Y): C 171.560 171.560 173.679 -2.119 RESID 478 (Y): CA 55.640 55.640 57.386 -1.746 RESID 478 (Y): CB 41.640 41.640 41.247 0.393 RESID 478 (Y): H 8.900 8.900 9.398 -0.498 RESID 479 (K): N 127.120 127.120 128.391 -1.271 RESID 479 (K): C 174.000 174.000 175.356 -1.356 RESID 479 (K): CA 57.780 57.780 55.966 1.814 RESID 479 (K): CB 34.960 34.960 34.739 0.221 RESID 482 (K): N 123.810 123.810 117.679 6.131 RESID 482 (K): C 170.590 170.590 174.716 -4.126 RESID 482 (K): CA 54.310 54.310 54.963 -0.653 RESID 482 (K): CB 35.710 35.710 36.011 -0.301 RESID 483 (Y): N 113.720 113.720 116.334 -2.614 RESID 483 (Y): C 169.810 169.810 173.566 -3.756 RESID 483 (Y): CA 54.790 54.790 55.442 -0.652 RESID 483 (Y): CB 41.920 41.920 41.659 0.261 RESID 483 (Y): H 8.390 8.390 8.691 -0.301 RESID 484 (W): N 120.770 120.770 122.697 -1.927 RESID 484 (W): C 170.690 170.690 175.443 -4.753 RESID 484 (W): CA 57.990 57.990 56.345 1.645 RESID 484 (W): CB 33.890 33.890 33.298 0.592 RESID 484 (W): H 9.390 9.390 9.685 -0.295 RESID 486 (F): N 130.520 130.520 127.819 2.701 RESID 486 (F): C 170.400 170.400 173.324 -2.924 RESID 486 (F): CA 57.120 57.120 56.714 0.406 RESID 486 (F): CB 40.990 40.990 41.692 -0.702 RESID 486 (F): H 9.770 9.770 9.442 0.328 RESID 487 (N): N 127.350 127.350 125.799 1.551 RESID 487 (N): C 171.720 171.720 175.808 -4.088 RESID 487 (N): CA 51.960 51.960 52.194 -0.234 RESID 487 (N): CB 38.330 38.330 39.309 -0.979 RESID 487 (N): H 7.990 7.990 7.923 0.067 RESID 488 (N): N 125.310 125.310 126.528 -1.218 RESID 488 (N): C 172.670 172.670 176.898 -4.228 RESID 488 (N): CA 54.580 54.580 55.824 -1.244 RESID 488 (N): CB 37.510 37.510 38.299 -0.789 RESID 488 (N): H 8.790 8.790 8.890 -0.100 RESID 489 (Q): N 118.250 118.250 119.416 -1.166 RESID 489 (Q): C 174.930 174.930 177.062 -2.132 RESID 489 (Q): CA 56.590 56.590 58.013 -1.423 RESID 489 (Q): CB 26.950 26.950 28.947 -1.997 RESID 489 (Q): H 8.350 8.350 8.135 0.215 RESID 490 (K): N 117.080 117.080 117.697 -0.617 RESID 490 (K): C 172.560 172.560 176.866 -4.306 RESID 490 (K): CA 55.200 55.200 56.175 -0.975 RESID 490 (K): CB 32.190 32.190 33.356 -1.166 RESID 491 (L): N 116.330 116.330 118.524 -2.194 RESID 491 (L): C 172.100 172.100 174.657 -2.557 RESID 491 (L): CA 54.410 54.410 55.672 -1.262 RESID 491 (L): CB 36.110 36.110 41.084 -4.973 RESID 491 (L): H 7.720 7.720 7.980 -0.260 RESID 492 (K): N 112.210 112.210 116.703 -4.493 RESID 492 (K): C 174.000 174.000 174.715 -0.715 RESID 492 (K): CA 53.920 53.920 54.932 -1.012 RESID 492 (K): CB 35.050 35.050 36.424 -1.374 RESID 493 (V): N 124.290 124.290 124.406 -0.116 RESID 493 (V): C 172.770 172.770 176.262 -3.492 RESID 493 (V): CA 62.620 62.620 62.587 0.033 RESID 493 (V): CB 31.040 31.040 31.983 -0.943 RESID 493 (V): H 8.140 8.140 8.409 -0.269 RESID 494 (E): N 127.400 127.400 126.488 0.912 RESID 494 (E): C 171.240 171.240 175.190 -3.950 RESID 494 (E): CA 53.900 53.900 55.053 -1.153 RESID 494 (E): CB 29.460 29.460 29.678 -0.218 RESID 496 (G): N 110.170 110.170 110.902 -0.732 RESID 496 (G): C 170.340 170.340 173.863 -3.523 RESID 496 (G): CA 43.790 43.790 44.717 -0.927 RESID 496 (G): H 8.380 8.380 8.682 -0.302 RESID 497 (Y): N 116.700 116.700 121.278 -4.578 RESID 497 (Y): C 170.680 170.680 174.719 -4.039 RESID 497 (Y): CA 55.880 55.880 55.576 0.304 RESID 497 (Y): CB 37.070 37.070 38.341 -1.271 RESID 497 (Y): H 7.100 7.100 7.634 -0.534 RESID 499 (K): N 118.550 118.550 117.554 0.996 RESID 499 (K): C 172.160 172.160 175.306 -3.146 RESID 499 (K): CA 53.450 53.450 54.121 -0.671 RESID 499 (K): CB 35.360 35.360 36.054 -0.694 RESID 501 (A): N 132.310 132.310 131.407 0.903 RESID 501 (A): C 176.620 176.620 178.895 -2.275 RESID 501 (A): CA 52.770 52.770 54.753 -1.983 RESID 501 (A): CB 16.730 16.730 18.886 -2.156 RESID 501 (A): H 8.910 8.910 8.926 -0.016 RESID 502 (L): N 116.370 116.370 118.682 -2.312 RESID 502 (L): C 174.590 174.590 178.530 -3.940 RESID 502 (L): CA 56.520 56.520 57.796 -1.276 RESID 502 (L): CB 38.500 38.500 41.763 -3.263 RESID 502 (L): H 7.090 7.090 7.725 -0.635 RESID 503 (R): N 117.390 117.390 119.532 -2.142 RESID 503 (R): C 175.440 175.440 177.508 -2.068 RESID 503 (R): CA 56.350 56.350 58.655 -2.305 RESID 503 (R): CB 29.270 29.270 30.153 -0.883 RESID 504 (D): N 115.000 115.000 117.162 -2.162 RESID 504 (D): C 174.190 174.190 176.618 -2.428 RESID 504 (D): CA 55.030 55.030 57.029 -1.999 RESID 504 (D): CB 38.490 38.490 41.908 -3.418 RESID 505 (W): N 116.270 116.270 118.937 -2.667 RESID 505 (W): C 174.200 174.200 177.148 -2.948 RESID 505 (W): CA 53.970 53.970 57.905 -3.935 RESID 505 (W): CB 29.670 29.670 30.372 -0.702 RESID 505 (W): H 7.620 7.620 7.786 -0.166 RESID 506 (M): N 109.460 109.460 114.032 -4.572 RESID 506 (M): C 172.980 172.980 177.628 -4.648 RESID 506 (M): CA 52.640 52.640 56.013 -3.373 RESID 506 (M): CB 29.630 29.630 32.979 -3.349 RESID 506 (M): H 6.430 6.430 8.056 -1.626 RESID 507 (G): N 106.190 106.190 103.737 2.453 RESID 507 (G): C 173.360 173.360 174.572 -1.212 RESID 507 (G): CA 45.630 45.630 44.932 0.698 RESID 507 (G): H 7.870 7.870 7.732 0.138 RESID 508 (C): N 119.500 119.500 121.409 -1.909 RESID 508 (C): C 170.150 170.150 172.890 -2.740 RESID 508 (C): CA 53.990 53.990 56.413 -2.423 RESID 508 (C): CB 39.270 39.270 27.282 11.988 RESID 508 (C): H 7.790 7.790 8.290 -0.499 N HA C CA CB H RESID 320 (D): -1.436 ----- -1.377 -0.160 -2.362 ----- RESID 321 (G): -3.153 ----- -3.270 0.213 ----- 0.126 RESID 322 (N): -1.290 ----- -2.863 -1.827 -1.902 1.344 RESID 323 (F): -3.615 ----- -1.992 -2.709 -3.427 -1.948 RESID 324 (D): 3.279 ----- -3.062 -0.251 -1.776 ----- RESID 325 (T): -5.608 ----- -3.432 -1.775 -5.598 -0.217 RESID 326 (V): -0.790 ----- -3.507 -0.015 0.511 -0.692 RESID 327 (A): -1.289 ----- -2.786 -1.018 -0.521 0.513 RESID 328 (M): 1.539 ----- -2.609 -2.131 ----- -0.780 RESID 329 (L): -0.538 ----- -3.535 -1.435 -3.338 -0.324 RESID 330 (R): 2.626 ----- -1.655 -2.447 ----- ----- RESID 331 (G): 1.460 ----- -3.638 -0.009 ----- -0.030 RESID 332 (E): -1.449 ----- -4.174 -2.002 1.152 ----- RESID 333 (M): -1.547 ----- -2.794 -0.458 -0.791 -0.351 RESID 334 (F): -0.100 ----- -2.799 -1.444 2.005 0.181 RESID 335 (V): -0.921 ----- -2.651 -0.909 0.873 -0.269 RESID 336 (F): -4.093 ----- -0.793 -0.353 -0.888 -0.855 RESID 337 (K): 0.331 ----- -5.137 1.586 1.174 ----- RESID 338 (E): 6.254 ----- -2.086 -1.517 -3.257 ----- RESID 339 (R): 3.344 ----- -3.327 -0.305 -2.669 ----- RESID 340 (W): 2.315 ----- -2.914 -0.306 -2.020 0.378 RESID 341 (F): -1.683 ----- -3.296 -0.489 -0.594 0.213 RESID 342 (W): -3.969 ----- -3.415 0.080 -0.519 0.264 RESID 344 (V): -1.950 ----- -2.900 -1.706 0.856 -0.071 RESID 345 (R): -2.221 ----- -2.665 0.594 -0.244 ----- RESID 346 (N): 1.662 ----- ----- -0.544 ----- 0.449 RESID 347 (N): 0.439 ----- -2.749 -2.823 -1.688 0.040 RESID 348 (Q): -1.743 ----- -2.656 -1.562 -2.147 -0.202 RESID 349 (V): 2.095 ----- -1.727 0.121 -0.771 -0.053 RESID 350 (M): 0.608 ----- -3.553 -0.489 -1.056 -0.515 RESID 351 (D): -0.196 ----- -3.008 -0.967 -1.928 ----- RESID 352 (G): 1.172 ----- -3.219 -1.440 ----- -0.354 RESID 353 (Y): -3.677 ----- -3.504 1.163 -2.853 -0.610 RESID 355 (M): -2.111 ----- -3.921 -0.290 -1.165 0.315 RESID 357 (I): 3.715 ----- -2.259 -0.737 0.935 0.205 RESID 358 (G): -0.383 ----- -3.037 -1.837 ----- 0.061 RESID 359 (Q): -3.227 ----- -4.739 -2.695 -0.913 -0.102 RESID 362 (R): -1.339 ----- -2.818 0.734 -0.281 ----- RESID 363 (G): 2.663 ----- -0.636 -1.243 ----- 0.376 RESID 364 (L): -3.055 ----- ----- 3.833 -3.043 -0.159 RESID 366 (A): -7.042 ----- -2.272 -2.005 -0.684 -1.053 RESID 367 (S): -2.547 ----- -0.494 -2.719 -2.574 -0.684 RESID 368 (I): -1.292 ----- -2.144 1.569 -2.030 -0.171 RESID 369 (N): -4.326 ----- ----- -0.835 -0.997 0.182 RESID 370 (T): -0.858 ----- -4.246 -0.244 -5.240 -0.207 RESID 371 (A): 2.508 ----- -1.961 -1.654 0.541 0.122 RESID 372 (Y): -2.027 ----- -5.000 -0.884 -1.790 0.254 RESID 373 (E): 1.191 ----- -3.640 -0.830 -1.142 ----- RESID 374 (R): -1.530 ----- -1.411 -1.182 -1.529 ----- RESID 375 (K): 1.721 ----- -3.396 -0.088 -2.413 ----- RESID 376 (D): -2.934 ----- -3.084 -2.799 -2.523 ----- RESID 377 (G): 2.827 ----- -1.946 -0.894 ----- -0.166 RESID 378 (K): -1.453 ----- -2.993 -0.273 -3.100 ----- RESID 379 (F): 0.916 ----- -2.610 -4.270 -1.059 -0.015 RESID 380 (V): 0.985 ----- -2.654 -1.655 -1.872 0.238 RESID 381 (F): -3.562 ----- -2.083 -0.739 1.954 -0.400 RESID 382 (F): -4.172 ----- -1.173 -1.079 -1.542 -0.746 RESID 383 (K): -1.672 ----- -3.429 0.832 -0.373 ----- RESID 384 (G): 2.891 ----- -2.788 -0.394 ----- -0.767 RESID 385 (D): -0.003 ----- -2.928 -1.401 -3.304 ----- RESID 386 (K): -1.599 ----- -2.676 -1.397 0.880 ----- RESID 387 (H): -3.969 ----- -3.951 -1.085 -1.548 -0.226 RESID 388 (W): -0.885 ----- -4.002 2.078 1.981 -0.085 RESID 389 (V): ----- ----- ----- -1.075 -0.142 ----- RESID 391 (D): -3.930 ----- -2.835 -2.233 -1.679 ----- RESID 392 (E): -0.848 ----- ----- -0.980 ----- ----- RESID 394 (S): 0.963 ----- -2.063 -0.877 -2.604 0.010 RESID 395 (L): 7.713 ----- -2.273 0.206 -2.765 0.132 RESID 396 (E): 2.982 ----- -3.528 -0.710 -1.886 ----- RESID 398 (G): 0.132 ----- ----- -0.584 ----- -0.074 RESID 399 (Y): -3.706 ----- -3.615 0.908 -2.104 -0.194 RESID 401 (K): -1.904 ----- -2.065 -1.401 -0.291 ----- RESID 402 (H): 6.899 ----- -1.729 -0.681 -0.910 0.284 RESID 403 (I): 2.620 ----- -2.008 -0.647 -1.200 -0.089 RESID 405 (E): -1.932 ----- -2.147 -1.704 -2.142 ----- RESID 406 (L): 2.860 ----- -2.586 0.738 -2.724 0.197 RESID 407 (G): -3.578 ----- -3.942 -1.132 ----- -0.708 RESID 408 (R): -3.710 ----- -2.515 0.780 0.060 ----- RESID 409 (G): -3.959 ----- -2.838 0.177 ----- -0.096 RESID 410 (L): -2.346 ----- -3.592 -1.778 -2.383 0.079 RESID 412 (T): -8.994 ----- -3.098 -2.352 0.085 -0.342 RESID 413 (D): -1.888 ----- -4.712 -1.562 -2.296 ----- RESID 414 (K): -0.551 ----- -5.221 -1.251 -3.920 ----- RESID 415 (I): -1.238 ----- -2.975 -1.416 -1.591 0.346 RESID 416 (D): -3.384 ----- -3.388 0.365 -2.626 ----- RESID 417 (A): -7.002 ----- -2.836 -1.900 -2.906 -0.279 RESID 418 (A): 0.435 ----- -4.278 -0.800 1.848 -0.482 RESID 419 (L): -1.353 ----- -3.158 -1.292 -0.834 -0.007 RESID 420 (F): 0.506 ----- -3.689 1.169 -2.469 0.265 RESID 421 (W): 2.438 ----- -5.037 -2.407 -1.359 -0.434 RESID 422 (M): -0.234 ----- -3.079 -1.789 -0.720 -0.800 RESID 424 (N): -5.855 ----- -2.205 -2.202 -1.182 -1.160 RESID 425 (G): 0.113 ----- -2.259 0.217 ----- -0.492 RESID 426 (K): 1.950 ----- -4.328 -0.243 -4.183 ----- RESID 427 (T): -0.883 ----- -2.705 -1.415 -0.359 -0.556 RESID 428 (Y): 0.478 ----- -2.991 -1.032 -0.091 -0.029 RESID 429 (F): -4.389 ----- -2.562 -3.851 0.346 -0.728 RESID 430 (F): -3.056 ----- -2.390 -1.689 -1.221 -0.251 RESID 431 (R): -0.115 ----- -3.671 -1.291 -2.575 ----- RESID 432 (G): 4.199 ----- -1.700 -0.497 ----- -0.044 RESID 433 (N): 4.178 ----- -2.445 -1.620 -3.235 -0.088 RESID 434 (K): -0.804 ----- -1.922 -1.817 -0.797 ----- RESID 435 (Y): -1.499 ----- -4.059 -0.451 0.083 0.187 RESID 436 (Y): -2.968 ----- -4.240 -0.279 -1.985 -0.386 RESID 437 (R): -0.868 ----- -5.218 -0.613 -0.619 ----- RESID 438 (F): 1.614 ----- -3.750 -0.091 0.902 0.189 RESID 439 (N): -1.262 ----- -2.727 -1.313 -1.173 -0.973 RESID 440 (E): -0.079 ----- -2.051 -1.685 -1.227 ----- RESID 441 (E): 2.478 ----- -2.449 0.346 -2.227 ----- RESID 442 (L): -0.117 ----- -3.104 -1.269 -2.449 -0.219 RESID 443 (R): 0.871 ----- -2.474 -1.541 -3.198 ----- RESID 444 (A): 0.387 ----- -1.570 -1.146 -1.832 -0.285 RESID 445 (V): 4.766 ----- -3.480 -0.503 -0.219 -0.181 RESID 446 (D): 0.575 ----- -2.094 -0.483 -1.420 ----- RESID 447 (S): -0.624 ----- ----- -0.290 -1.584 0.134 RESID 448 (E): -1.652 ----- -3.061 -0.949 -3.084 ----- RESID 449 (Y): -1.710 ----- -3.396 0.612 -3.258 -0.128 RESID 451 (K): -0.649 ----- -3.868 -0.874 1.048 ----- RESID 452 (N): 1.085 ----- -3.187 -0.753 -0.016 0.120 RESID 453 (I): -2.167 ----- -3.713 -0.175 0.611 -0.770 RESID 454 (K): 3.575 ----- -3.389 -1.240 -1.709 ----- RESID 455 (V): 2.270 ----- ----- -0.324 -0.081 0.009 RESID 458 (G): 0.055 ----- -2.607 -1.548 ----- -0.090 RESID 459 (I): 1.379 ----- -2.505 -6.253 3.279 0.169 RESID 461 (E): -8.342 ----- -2.758 -2.787 -1.447 ----- RESID 462 (S): -3.472 ----- 0.650 -1.475 -0.143 -0.117 RESID 464 (R): -5.571 ----- 0.352 -0.918 -2.713 ----- RESID 465 (G): 1.154 ----- -2.664 -1.167 ----- 0.028 RESID 466 (S): -0.184 ----- -2.463 -2.670 -1.767 0.797 RESID 467 (F): -0.676 ----- -2.618 -1.113 -3.706 -0.480 RESID 468 (M): -1.296 ----- -1.841 -0.013 -1.312 0.557 RESID 469 (G): -1.292 ----- -3.302 -0.556 ----- 0.006 RESID 471 (D): 0.453 ----- -2.615 -1.448 -0.442 ----- RESID 473 (V): 8.629 ----- -2.823 0.102 -3.645 -0.326 RESID 474 (F): -2.595 ----- -1.184 -1.123 -0.633 -1.268 RESID 475 (T): 1.728 ----- -3.032 0.141 -1.116 0.098 RESID 476 (Y): 1.351 ----- -2.914 0.069 -0.825 -0.070 RESID 477 (F): -6.296 ----- -2.370 -1.060 0.575 -0.895 RESID 478 (Y): -5.811 ----- -2.119 -1.746 0.393 -0.498 RESID 479 (K): -1.271 ----- -1.356 1.814 0.221 ----- RESID 482 (K): 6.131 ----- -4.126 -0.653 -0.301 ----- RESID 483 (Y): -2.614 ----- -3.756 -0.652 0.261 -0.301 RESID 484 (W): -1.927 ----- -4.753 1.645 0.592 -0.295 RESID 486 (F): 2.701 ----- -2.924 0.406 -0.702 0.328 RESID 487 (N): 1.551 ----- -4.088 -0.234 -0.979 0.067 RESID 488 (N): -1.218 ----- -4.228 -1.244 -0.789 -0.100 RESID 489 (Q): -1.166 ----- -2.132 -1.423 -1.997 0.215 RESID 490 (K): -0.617 ----- -4.306 -0.975 -1.166 ----- RESID 491 (L): -2.194 ----- -2.557 -1.262 -4.973 -0.260 RESID 492 (K): -4.493 ----- -0.715 -1.012 -1.374 ----- RESID 493 (V): -0.116 ----- -3.492 0.033 -0.943 -0.269 RESID 494 (E): 0.912 ----- -3.950 -1.153 -0.218 ----- RESID 496 (G): -0.732 ----- -3.523 -0.927 ----- -0.302 RESID 497 (Y): -4.578 ----- -4.039 0.304 -1.271 -0.534 RESID 499 (K): 0.996 ----- -3.146 -0.671 -0.694 ----- RESID 501 (A): 0.903 ----- -2.275 -1.983 -2.156 -0.016 RESID 502 (L): -2.312 ----- -3.940 -1.276 -3.263 -0.635 RESID 503 (R): -2.142 ----- -2.068 -2.305 -0.883 ----- RESID 504 (D): -2.162 ----- -2.428 -1.999 -3.418 ----- RESID 505 (W): -2.667 ----- -2.948 -3.935 -0.702 -0.166 RESID 506 (M): -4.572 ----- -4.648 -3.373 -3.349 -1.626 RESID 507 (G): 2.453 ----- -1.212 0.698 ----- 0.138 RESID 508 (C): -1.909 ----- -2.740 -2.423 11.988 -0.499 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 163 Average Difference: 0.685 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.073 ppm Count: 156 Average Difference: 2.901 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 164 Average Difference: 0.950 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 143 Average Difference: 1.121 +/- 2.101 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 114 Average Difference: 0.190 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 120.506 -4.226 RESID 319 (C): C 172.450 172.450 175.179 -2.729 RESID 319 (C): CA 54.120 54.120 61.888 -7.768 RESID 319 (C): CB 35.790 35.790 26.424 9.366 RESID 319 (C): H 7.840 7.840 8.169 -0.329 RESID 320 (D): N 119.490 119.490 118.703 0.787 RESID 320 (D): C 175.400 175.400 177.180 -1.780 RESID 320 (D): CA 54.340 54.340 53.819 0.521 RESID 320 (D): CB 38.850 38.850 40.207 -1.357 RESID 321 (G): N 104.340 104.340 110.988 -6.648 RESID 321 (G): C 170.010 170.010 173.249 -3.239 RESID 321 (G): CA 44.330 44.330 44.874 -0.544 RESID 321 (G): H 7.400 7.400 7.309 0.091 RESID 322 (N): N 116.480 116.480 119.131 -2.651 RESID 322 (N): C 171.640 171.640 174.578 -2.938 RESID 322 (N): CA 52.380 52.380 53.511 -1.131 RESID 322 (N): CB 34.920 34.920 37.898 -2.978 RESID 322 (N): H 9.680 9.680 8.373 1.307 RESID 323 (F): N 115.350 115.350 117.951 -2.601 RESID 323 (F): C 174.210 174.210 176.214 -2.004 RESID 323 (F): CA 55.380 55.380 56.979 -1.599 RESID 323 (F): CB 36.620 36.620 40.424 -3.804 RESID 323 (F): H 5.830 5.830 7.616 -1.786 RESID 324 (D): N 123.020 123.020 120.667 2.353 RESID 324 (D): C 173.680 173.680 176.567 -2.887 RESID 324 (D): CA 57.140 57.140 56.472 0.668 RESID 324 (D): CB 40.690 40.690 42.571 -1.881 RESID 325 (T): N 105.520 105.520 111.265 -5.745 RESID 325 (T): C 168.580 168.580 172.053 -3.473 RESID 325 (T): CA 60.900 60.900 62.394 -1.494 RESID 325 (T): CB 65.930 65.930 71.695 -5.765 RESID 325 (T): H 7.510 7.510 7.867 -0.357 RESID 326 (V): N 123.990 123.990 124.883 -0.893 RESID 326 (V): C 170.540 170.540 173.918 -3.378 RESID 326 (V): CA 60.760 60.760 60.872 -0.112 RESID 326 (V): CB 34.420 34.420 34.283 0.137 RESID 326 (V): H 7.590 7.590 8.295 -0.705 RESID 327 (A): N 127.500 127.500 128.342 -0.842 RESID 327 (A): C 171.890 171.890 174.617 -2.727 RESID 327 (A): CA 48.790 48.790 50.420 -1.630 RESID 327 (A): CB 22.630 22.630 23.168 -0.538 RESID 327 (A): H 9.320 9.320 8.746 0.574 RESID 328 (M): N 120.340 120.340 118.984 1.356 RESID 328 (M): C 172.020 172.020 174.398 -2.378 RESID 328 (M): CA 51.980 51.980 54.471 -2.491 RESID 328 (M): H 7.590 7.590 8.398 -0.808 RESID 329 (L): N 125.310 125.310 124.460 0.850 RESID 329 (L): C 173.050 173.050 177.101 -4.051 RESID 329 (L): CA 52.430 52.430 53.944 -1.514 RESID 329 (L): CB 39.490 39.490 42.708 -3.217 RESID 329 (L): H 8.810 8.810 8.997 -0.187 RESID 330 (R): N 128.670 128.670 125.399 3.271 RESID 330 (R): C 174.170 174.170 176.135 -1.965 RESID 330 (R): CA 55.090 55.090 57.154 -2.064 RESID 331 (G): N 103.730 103.730 102.694 1.036 RESID 331 (G): C 170.600 170.600 174.182 -3.582 RESID 331 (G): CA 44.710 44.710 44.999 -0.289 RESID 331 (G): H 8.530 8.530 8.587 -0.057 RESID 332 (E): N 120.620 120.620 120.761 -0.141 RESID 332 (E): C 170.500 170.500 174.485 -3.985 RESID 332 (E): CA 53.020 53.020 54.576 -1.556 RESID 332 (E): CB 31.000 31.000 30.495 0.505 RESID 333 (M): N 123.040 123.040 124.579 -1.539 RESID 333 (M): C 171.330 171.330 174.077 -2.747 RESID 333 (M): CA 54.800 54.800 55.391 -0.591 RESID 333 (M): CB 32.080 32.080 32.750 -0.670 RESID 333 (M): H 8.110 8.110 8.371 -0.261 RESID 334 (F): N 125.980 125.980 126.334 -0.354 RESID 334 (F): C 171.160 171.160 173.860 -2.700 RESID 334 (F): CA 55.140 55.140 56.498 -1.357 RESID 334 (F): CB 42.140 42.140 40.225 1.915 RESID 334 (F): H 8.960 8.960 8.756 0.204 RESID 335 (V): N 122.770 122.770 124.202 -1.432 RESID 335 (V): C 172.130 172.130 175.065 -2.935 RESID 335 (V): CA 60.110 60.110 61.127 -1.017 RESID 335 (V): CB 32.790 32.790 31.447 1.343 RESID 335 (V): H 8.600 8.600 8.830 -0.230 RESID 336 (F): N 124.470 124.470 128.925 -4.455 RESID 336 (F): C 173.710 173.710 174.612 -0.902 RESID 336 (F): CA 56.600 56.600 57.275 -0.675 RESID 336 (F): CB 40.360 40.360 40.723 -0.363 RESID 336 (F): H 8.350 8.350 9.256 -0.906 RESID 337 (K): N 124.820 124.820 124.052 0.768 RESID 337 (K): C 171.000 171.000 176.358 -5.358 RESID 337 (K): CA 56.800 56.800 56.108 0.692 RESID 337 (K): CB 35.580 35.580 35.398 0.183 RESID 338 (E): N 132.800 132.800 126.523 6.277 RESID 338 (E): C 174.450 174.450 176.361 -1.911 RESID 338 (E): CA 58.230 58.230 59.630 -1.400 RESID 338 (E): CB 25.610 25.610 28.825 -3.215 RESID 339 (R): N 123.480 123.480 119.160 4.320 RESID 339 (R): C 172.210 172.210 175.306 -3.096 RESID 339 (R): CA 55.350 55.350 55.508 -0.158 RESID 339 (R): CB 28.510 28.510 30.912 -2.402 RESID 340 (W): N 123.870 123.870 121.594 2.276 RESID 340 (W): C 171.350 171.350 174.445 -3.095 RESID 340 (W): CA 56.500 56.500 56.601 -0.101 RESID 340 (W): CB 32.000 32.000 33.890 -1.890 RESID 340 (W): H 8.620 8.620 8.477 0.143 RESID 341 (F): N 115.800 115.800 116.252 -0.452 RESID 341 (F): C 169.600 169.600 173.348 -3.748 RESID 341 (F): CA 54.890 54.890 55.569 -0.679 RESID 341 (F): CB 41.490 41.490 41.935 -0.445 RESID 341 (F): H 8.970 8.970 8.678 0.292 RESID 342 (W): N 116.890 116.890 122.554 -5.664 RESID 342 (W): C 171.160 171.160 175.314 -4.154 RESID 342 (W): CA 56.050 56.050 56.458 -0.408 RESID 342 (W): CB 33.320 33.320 33.215 0.105 RESID 342 (W): H 9.270 9.270 9.235 0.035 RESID 344 (V): N 120.270 120.270 121.567 -1.297 RESID 344 (V): C 171.570 171.570 174.126 -2.556 RESID 344 (V): CA 58.350 58.350 59.401 -1.051 RESID 344 (V): CB 33.170 33.170 33.633 -0.463 RESID 344 (V): H 7.650 7.650 7.914 -0.264 RESID 345 (R): N 123.680 123.680 125.197 -1.517 RESID 345 (R): C 173.020 173.020 174.909 -1.889 RESID 345 (R): CA 54.760 54.760 54.257 0.503 RESID 345 (R): CB 32.120 32.120 30.515 1.605 RESID 346 (N): N 124.330 124.330 123.523 0.807 RESID 346 (N): CA 53.290 53.290 53.529 -0.239 RESID 346 (N): H 9.380 9.380 8.620 0.760 RESID 347 (N): N 112.720 112.720 113.695 -0.975 RESID 347 (N): C 170.830 170.830 173.318 -2.488 RESID 347 (N): CA 51.920 51.920 54.876 -2.956 RESID 347 (N): CB 36.400 36.400 38.260 -1.860 RESID 347 (N): H 8.750 8.750 8.813 -0.063 RESID 348 (Q): N 113.940 113.940 114.740 -0.800 RESID 348 (Q): C 171.870 171.870 174.532 -2.662 RESID 348 (Q): CA 52.950 52.950 54.336 -1.386 RESID 348 (Q): CB 31.010 31.010 33.263 -2.253 RESID 348 (Q): H 7.050 7.050 7.736 -0.686 RESID 349 (V): N 124.270 124.270 123.986 0.284 RESID 349 (V): C 174.380 174.380 176.114 -1.734 RESID 349 (V): CA 62.160 62.160 62.276 -0.116 RESID 349 (V): CB 30.660 30.660 31.627 -0.967 RESID 349 (V): H 8.540 8.540 8.664 -0.124 RESID 350 (M): N 128.170 128.170 127.187 0.983 RESID 350 (M): C 173.040 173.040 176.555 -3.515 RESID 350 (M): CA 55.400 55.400 55.942 -0.542 RESID 350 (M): CB 32.370 32.370 33.286 -0.916 RESID 350 (M): H 8.010 8.010 8.975 -0.965 RESID 351 (D): N 121.540 121.540 121.545 -0.005 RESID 351 (D): C 174.270 174.270 177.254 -2.984 RESID 351 (D): CA 55.060 55.060 55.590 -0.530 RESID 351 (D): CB 39.610 39.610 41.406 -1.796 RESID 352 (G): N 110.480 110.480 108.209 2.271 RESID 352 (G): C 169.810 169.810 173.120 -3.310 RESID 352 (G): CA 43.460 43.460 45.113 -1.653 RESID 352 (G): H 8.430 8.430 8.773 -0.343 RESID 353 (Y): N 116.590 116.590 120.103 -3.513 RESID 353 (Y): C 170.540 170.540 174.001 -3.461 RESID 353 (Y): CA 55.880 55.880 54.898 0.982 RESID 353 (Y): CB 36.450 36.450 39.285 -2.835 RESID 353 (Y): H 7.140 7.140 7.583 -0.443 RESID 355 (M): N 119.690 119.690 121.197 -1.507 RESID 355 (M): C 169.770 169.770 173.772 -4.002 RESID 355 (M): CA 51.790 51.790 52.069 -0.279 RESID 355 (M): CB 34.580 34.580 35.578 -0.998 RESID 355 (M): H 8.320 8.320 7.802 0.518 RESID 357 (I): N 128.410 128.410 124.482 3.928 RESID 357 (I): C 175.580 175.580 177.876 -2.296 RESID 357 (I): CA 64.980 64.980 65.882 -0.902 RESID 357 (I): CB 38.690 38.690 37.858 0.832 RESID 357 (I): H 9.000 9.000 8.983 0.017 RESID 358 (G): N 103.620 103.620 104.537 -0.917 RESID 358 (G): C 172.130 172.130 175.081 -2.951 RESID 358 (G): CA 44.490 44.490 46.525 -2.035 RESID 358 (G): H 8.620 8.620 8.600 0.020 RESID 359 (Q): N 116.900 116.900 119.178 -2.278 RESID 359 (Q): C 172.420 172.420 176.646 -4.226 RESID 359 (Q): CA 55.160 55.160 57.973 -2.813 RESID 359 (Q): CB 27.940 27.940 28.760 -0.820 RESID 359 (Q): H 7.320 7.320 7.634 -0.314 RESID 362 (R): N 123.330 123.330 123.989 -0.659 RESID 362 (R): C 173.930 173.930 176.412 -2.482 RESID 362 (R): CA 58.710 58.710 57.755 0.955 RESID 362 (R): CB 28.120 28.120 29.142 -1.022 RESID 363 (G): N 113.280 113.280 112.624 0.656 RESID 363 (G): C 172.320 172.320 172.741 -0.421 RESID 363 (G): CA 43.440 43.440 44.706 -1.266 RESID 363 (G): H 8.560 8.560 8.091 0.470 RESID 364 (L): N 120.390 120.390 122.569 -2.179 RESID 364 (L): CA 55.550 55.550 51.848 3.702 RESID 364 (L): CB 39.720 39.720 42.304 -2.584 RESID 364 (L): H 7.630 7.630 7.581 0.049 RESID 366 (A): N 112.730 112.730 119.638 -6.908 RESID 366 (A): C 174.680 174.680 176.535 -1.855 RESID 366 (A): CA 49.610 49.610 51.335 -1.725 RESID 366 (A): CB 19.060 19.060 20.061 -1.001 RESID 366 (A): H 7.000 7.000 7.967 -0.967 RESID 367 (S): N 112.050 112.050 114.854 -2.804 RESID 367 (S): C 173.030 173.030 173.354 -0.324 RESID 367 (S): CA 57.110 57.110 59.681 -2.571 RESID 367 (S): CB 59.200 59.200 62.151 -2.951 RESID 367 (S): H 8.090 8.090 8.735 -0.645 RESID 368 (I): N 114.470 114.470 118.311 -3.841 RESID 368 (I): C 172.110 172.110 174.315 -2.205 RESID 368 (I): CA 60.510 60.510 58.453 2.057 RESID 368 (I): CB 37.590 37.590 40.360 -2.770 RESID 368 (I): H 7.600 7.600 8.153 -0.553 RESID 369 (N): N 114.340 114.340 117.884 -3.544 RESID 369 (N): CA 54.010 54.010 54.796 -0.786 RESID 369 (N): CB 40.450 40.450 41.946 -1.496 RESID 369 (N): H 9.190 9.190 9.141 0.049 RESID 370 (T): N 109.290 109.290 111.539 -2.249 RESID 370 (T): C 167.900 167.900 172.074 -4.174 RESID 370 (T): CA 61.130 61.130 61.555 -0.425 RESID 370 (T): CB 67.520 67.520 72.638 -5.118 RESID 370 (T): H 7.470 7.470 7.703 -0.233 RESID 371 (A): N 126.300 126.300 124.229 2.071 RESID 371 (A): C 172.740 172.740 174.593 -1.853 RESID 371 (A): CA 49.920 49.920 51.820 -1.900 RESID 371 (A): CB 22.420 22.420 21.570 0.850 RESID 371 (A): H 8.670 8.670 8.517 0.153 RESID 372 (Y): N 117.070 117.070 118.001 -0.931 RESID 372 (Y): C 167.960 167.960 173.066 -5.106 RESID 372 (Y): CA 55.360 55.360 56.337 -0.977 RESID 372 (Y): CB 39.450 39.450 40.482 -1.032 RESID 372 (Y): H 8.850 8.850 8.127 0.723 RESID 373 (E): N 122.650 122.650 122.074 0.576 RESID 373 (E): C 172.140 172.140 175.954 -3.814 RESID 373 (E): CA 53.000 53.000 54.684 -1.684 RESID 373 (E): CB 30.020 30.020 30.765 -0.745 RESID 374 (R): N 123.910 123.910 125.508 -1.598 RESID 374 (R): C 174.590 174.590 176.027 -1.437 RESID 374 (R): CA 53.660 53.660 54.093 -0.433 RESID 374 (R): CB 29.900 29.900 32.064 -2.164 RESID 375 (K): N 121.670 121.670 119.675 1.995 RESID 375 (K): C 174.370 174.370 177.389 -3.019 RESID 375 (K): CA 58.770 58.770 58.692 0.078 RESID 375 (K): CB 30.340 30.340 32.385 -2.045 RESID 376 (D): N 114.870 114.870 116.000 -1.130 RESID 376 (D): C 174.310 174.310 177.167 -2.857 RESID 376 (D): CA 52.210 52.210 53.987 -1.777 RESID 376 (D): CB 38.190 38.190 40.877 -2.687 RESID 377 (G): N 109.050 109.050 108.820 0.230 RESID 377 (G): C 171.700 171.700 173.993 -2.293 RESID 377 (G): CA 43.560 43.560 44.834 -1.274 RESID 377 (G): H 7.920 7.920 7.739 0.181 RESID 378 (K): N 119.440 119.440 121.482 -2.042 RESID 378 (K): C 172.100 172.100 175.182 -3.082 RESID 378 (K): CA 55.820 55.820 55.002 0.818 RESID 378 (K): CB 30.130 30.130 33.756 -3.626 RESID 379 (F): N 119.230 119.230 118.444 0.786 RESID 379 (F): C 171.750 171.750 174.754 -3.004 RESID 379 (F): CA 51.660 51.660 56.228 -4.568 RESID 379 (F): CB 38.840 38.840 39.386 -0.546 RESID 379 (F): H 8.500 8.500 8.484 0.016 RESID 380 (V): N 123.080 123.080 122.554 0.526 RESID 380 (V): C 171.660 171.660 174.633 -2.973 RESID 380 (V): CA 59.300 59.300 61.086 -1.786 RESID 380 (V): CB 30.940 30.940 31.783 -0.843 RESID 380 (V): H 8.740 8.740 8.485 0.255 RESID 381 (F): N 122.010 122.010 126.520 -4.510 RESID 381 (F): C 172.770 172.770 174.784 -2.014 RESID 381 (F): CA 55.060 55.060 55.931 -0.871 RESID 381 (F): CB 42.870 42.870 41.364 1.506 RESID 381 (F): H 8.710 8.710 9.390 -0.680 RESID 382 (F): N 119.140 119.140 122.787 -3.647 RESID 382 (F): C 173.300 173.300 174.251 -0.951 RESID 382 (F): CA 56.280 56.280 57.316 -1.036 RESID 382 (F): CB 40.680 40.680 42.903 -2.223 RESID 382 (F): H 8.780 8.780 9.506 -0.726 RESID 383 (K): N 121.980 121.980 124.386 -2.406 RESID 383 (K): C 173.400 173.400 176.849 -3.449 RESID 383 (K): CA 56.600 56.600 55.724 0.876 RESID 383 (K): CB 33.860 33.860 34.296 -0.436 RESID 384 (G): N 121.230 121.230 118.131 3.099 RESID 384 (G): C 170.470 170.470 173.394 -2.924 RESID 384 (G): CA 46.330 46.330 46.685 -0.355 RESID 384 (G): H 9.090 9.090 9.810 -0.720 RESID 385 (D): N 123.940 123.940 124.099 -0.159 RESID 385 (D): C 172.720 172.720 175.621 -2.901 RESID 385 (D): CA 52.120 52.120 53.438 -1.318 RESID 385 (D): CB 37.900 37.900 41.112 -3.212 RESID 386 (K): N 118.020 118.020 119.351 -1.331 RESID 386 (K): C 172.130 172.130 174.682 -2.552 RESID 386 (K): CA 53.240 53.240 54.605 -1.365 RESID 386 (K): CB 36.030 36.030 34.925 1.105 RESID 387 (H): N 112.460 112.460 116.612 -4.152 RESID 387 (H): C 169.230 169.230 173.142 -3.912 RESID 387 (H): CA 53.270 53.270 53.971 -0.701 RESID 387 (H): CB 30.880 30.880 32.900 -2.019 RESID 387 (H): H 8.180 8.180 8.700 -0.520 RESID 388 (W): N 121.170 121.170 120.992 0.178 RESID 388 (W): C 170.610 170.610 174.651 -4.041 RESID 388 (W): CA 58.100 58.100 56.244 1.856 RESID 388 (W): CB 34.210 34.210 32.884 1.326 RESID 388 (W): H 9.160 9.160 9.291 -0.131 RESID 389 (V): CA 59.630 59.630 60.979 -1.349 RESID 389 (V): CB 31.780 31.780 32.088 -0.308 RESID 391 (D): N 121.310 121.310 125.409 -4.099 RESID 391 (D): C 173.460 173.460 176.252 -2.792 RESID 391 (D): CA 51.080 51.080 53.182 -2.102 RESID 391 (D): CB 39.890 39.890 41.123 -1.233 RESID 392 (E): N 124.540 124.540 125.081 -0.541 RESID 392 (E): CA 58.220 58.220 59.158 -0.938 RESID 394 (S): N 116.210 116.210 114.609 1.601 RESID 394 (S): C 170.920 170.920 172.637 -1.717 RESID 394 (S): CA 56.680 56.680 57.029 -0.349 RESID 394 (S): CB 62.780 62.780 66.043 -3.263 RESID 394 (S): H 8.210 8.210 7.758 0.452 RESID 395 (L): N 133.510 133.510 125.237 8.273 RESID 395 (L): C 173.970 173.970 176.045 -2.075 RESID 395 (L): CA 54.170 54.170 53.901 0.269 RESID 395 (L): CB 39.540 39.540 42.554 -3.014 RESID 395 (L): H 8.640 8.640 8.579 0.061 RESID 396 (E): N 130.330 130.330 126.844 3.486 RESID 396 (E): C 171.360 171.360 174.807 -3.447 RESID 396 (E): CA 54.100 54.100 55.181 -1.081 RESID 396 (E): CB 28.120 28.120 29.102 -0.982 RESID 398 (G): N 109.700 109.700 108.462 1.238 RESID 398 (G): CA 44.040 44.040 45.099 -1.059 RESID 398 (G): H 8.540 8.540 8.701 -0.161 RESID 399 (Y): N 117.160 117.160 120.395 -3.235 RESID 399 (Y): C 170.500 170.500 174.278 -3.778 RESID 399 (Y): CA 55.970 55.970 54.617 1.353 RESID 399 (Y): CB 36.750 36.750 38.661 -1.911 RESID 399 (Y): H 7.290 7.290 7.960 -0.670 RESID 401 (K): N 116.010 116.010 118.029 -2.019 RESID 401 (K): C 173.160 173.160 175.093 -1.933 RESID 401 (K): CA 53.050 53.050 54.351 -1.301 RESID 401 (K): CB 36.600 36.600 36.303 0.297 RESID 402 (H): N 125.670 125.670 119.078 6.592 RESID 402 (H): C 175.960 175.960 177.583 -1.623 RESID 402 (H): CA 56.810 56.810 56.840 -0.030 RESID 402 (H): CB 29.700 29.700 30.855 -1.155 RESID 402 (H): H 9.090 9.090 8.660 0.430 RESID 403 (I): N 125.460 125.460 122.349 3.111 RESID 403 (I): C 175.500 175.500 177.576 -2.076 RESID 403 (I): CA 64.820 64.820 65.521 -0.701 RESID 403 (I): CB 36.370 36.370 37.701 -1.331 RESID 403 (I): H 8.360 8.360 8.471 -0.111 RESID 405 (E): N 115.940 115.940 117.808 -1.868 RESID 405 (E): C 175.530 175.530 177.463 -1.933 RESID 405 (E): CA 55.550 55.550 56.966 -1.416 RESID 405 (E): CB 27.770 27.770 30.073 -2.303 RESID 406 (L): N 122.370 122.370 119.997 2.373 RESID 406 (L): C 173.990 173.990 176.357 -2.367 RESID 406 (L): CA 56.460 56.460 55.244 1.216 RESID 406 (L): CB 40.450 40.450 43.265 -2.815 RESID 406 (L): H 7.790 7.790 7.604 0.186 RESID 407 (G): N 100.420 100.420 103.995 -3.575 RESID 407 (G): C 168.370 168.370 172.041 -3.671 RESID 407 (G): CA 43.710 43.710 44.965 -1.255 RESID 407 (G): H 6.570 6.570 7.140 -0.570 RESID 408 (R): N 119.880 119.880 121.988 -2.108 RESID 408 (R): C 174.320 174.320 176.870 -2.550 RESID 408 (R): CA 55.360 55.360 55.029 0.331 RESID 408 (R): CB 30.230 30.230 30.585 -0.355 RESID 409 (G): N 110.180 110.180 112.313 -2.133 RESID 409 (G): C 171.480 171.480 174.047 -2.567 RESID 409 (G): CA 44.660 44.660 44.762 -0.102 RESID 409 (G): H 8.470 8.470 8.548 -0.078 RESID 410 (L): N 120.260 120.260 121.700 -1.440 RESID 410 (L): C 171.460 171.460 174.602 -3.142 RESID 410 (L): CA 51.350 51.350 51.871 -0.521 RESID 410 (L): CB 39.050 39.050 41.990 -2.940 RESID 410 (L): H 7.370 7.370 7.301 0.069 RESID 412 (T): N 107.350 107.350 113.871 -6.521 RESID 412 (T): C 171.370 171.370 175.411 -4.041 RESID 412 (T): CA 60.430 60.430 63.085 -2.655 RESID 412 (T): CB 68.450 68.450 68.799 -0.349 RESID 412 (T): H 8.020 8.020 8.428 -0.408 RESID 413 (D): N 119.010 119.010 121.866 -2.856 RESID 413 (D): C 171.650 171.650 176.409 -4.759 RESID 413 (D): CA 53.640 53.640 55.513 -1.873 RESID 413 (D): CB 39.170 39.170 40.914 -1.744 RESID 414 (K): N 116.840 116.840 117.091 -0.251 RESID 414 (K): C 169.410 169.410 174.432 -5.022 RESID 414 (K): CA 54.200 54.200 55.686 -1.486 RESID 414 (K): CB 31.610 31.610 35.064 -3.454 RESID 415 (I): N 118.470 118.470 118.692 -0.222 RESID 415 (I): C 172.080 172.080 175.144 -3.064 RESID 415 (I): CA 58.060 58.060 59.112 -1.052 RESID 415 (I): CB 38.030 38.030 39.906 -1.876 RESID 415 (I): H 8.990 8.990 8.584 0.406 RESID 416 (D): N 122.450 122.450 123.491 -1.041 RESID 416 (D): C 172.090 172.090 175.370 -3.280 RESID 416 (D): CA 56.180 56.180 55.744 0.436 RESID 416 (D): CB 40.360 40.360 43.988 -3.628 RESID 417 (A): N 113.150 113.150 120.430 -7.280 RESID 417 (A): C 171.870 171.870 174.906 -3.036 RESID 417 (A): CA 50.320 50.320 51.768 -1.448 RESID 417 (A): CB 19.100 19.100 22.667 -3.567 RESID 417 (A): H 7.370 7.370 7.736 -0.366 RESID 418 (A): N 124.680 124.680 123.544 1.136 RESID 418 (A): C 171.250 171.250 175.212 -3.962 RESID 418 (A): CA 49.990 49.990 50.791 -0.801 RESID 418 (A): CB 21.570 21.570 20.721 0.849 RESID 418 (A): H 8.000 8.000 8.505 -0.505 RESID 419 (L): N 123.840 123.840 125.338 -1.498 RESID 419 (L): C 171.530 171.530 174.444 -2.914 RESID 419 (L): CA 52.160 52.160 53.689 -1.529 RESID 419 (L): CB 44.410 44.410 46.077 -1.667 RESID 419 (L): H 8.770 8.770 8.984 -0.214 RESID 420 (F): N 128.490 128.490 127.817 0.673 RESID 420 (F): C 171.110 171.110 174.814 -3.704 RESID 420 (F): CA 57.140 57.140 55.881 1.259 RESID 420 (F): CB 38.020 38.020 40.308 -2.288 RESID 420 (F): H 8.970 8.970 8.669 0.301 RESID 421 (W): N 134.400 134.400 132.029 2.371 RESID 421 (W): C 170.620 170.620 175.668 -5.048 RESID 421 (W): CA 54.450 54.450 57.153 -2.703 RESID 421 (W): CB 27.920 27.920 29.470 -1.550 RESID 421 (W): H 8.980 8.980 9.376 -0.396 RESID 422 (M): N 124.640 124.640 124.771 -0.131 RESID 422 (M): C 171.890 171.890 174.996 -3.106 RESID 422 (M): CA 58.440 58.440 60.142 -1.702 RESID 422 (M): CB 29.010 29.010 29.773 -0.763 RESID 422 (M): H 6.990 6.990 7.843 -0.853 RESID 424 (N): N 108.180 108.180 113.537 -5.357 RESID 424 (N): C 173.660 173.660 175.879 -2.219 RESID 424 (N): CA 50.510 50.510 52.499 -1.989 RESID 424 (N): CB 38.140 38.140 38.606 -0.466 RESID 424 (N): H 6.970 6.970 8.463 -1.493 RESID 425 (G): N 109.250 109.250 109.340 -0.090 RESID 425 (G): C 171.710 171.710 173.979 -2.269 RESID 425 (G): CA 45.650 45.650 45.726 -0.076 RESID 425 (G): H 8.190 8.190 8.511 -0.321 RESID 426 (K): N 121.410 121.410 120.128 1.282 RESID 426 (K): C 170.680 170.680 175.417 -4.737 RESID 426 (K): CA 53.910 53.910 53.747 0.163 RESID 426 (K): CB 32.100 32.100 34.901 -2.801 RESID 427 (T): N 115.760 115.760 120.370 -4.610 RESID 427 (T): C 170.690 170.690 173.978 -3.288 RESID 427 (T): CA 60.170 60.170 61.852 -1.683 RESID 427 (T): CB 69.720 69.720 68.593 1.127 RESID 427 (T): H 7.970 7.970 8.735 -0.765 RESID 428 (Y): N 124.420 124.420 126.234 -1.814 RESID 428 (Y): C 171.450 171.450 174.662 -3.212 RESID 428 (Y): CA 54.820 54.820 56.412 -1.592 RESID 428 (Y): CB 39.570 39.570 39.326 0.244 RESID 428 (Y): H 9.400 9.400 9.392 0.008 RESID 429 (F): N 119.010 119.010 123.349 -4.339 RESID 429 (F): C 172.380 172.380 174.725 -2.345 RESID 429 (F): CA 53.640 53.640 56.866 -3.226 RESID 429 (F): CB 40.240 40.240 40.187 0.053 RESID 429 (F): H 8.550 8.550 9.311 -0.761 RESID 430 (F): N 122.000 122.000 124.854 -2.854 RESID 430 (F): C 172.420 172.420 174.816 -2.396 RESID 430 (F): CA 56.280 56.280 57.687 -1.407 RESID 430 (F): CB 39.400 39.400 40.749 -1.349 RESID 430 (F): H 9.260 9.260 9.497 -0.237 RESID 431 (R): N 123.290 123.290 123.446 -0.156 RESID 431 (R): C 173.080 173.080 176.911 -3.831 RESID 431 (R): CA 53.920 53.920 55.052 -1.132 RESID 431 (R): CB 30.370 30.370 32.644 -2.274 RESID 432 (G): N 121.860 121.860 117.505 4.355 RESID 432 (G): C 171.980 171.980 174.168 -2.188 RESID 432 (G): CA 46.490 46.490 47.233 -0.742 RESID 432 (G): H 9.930 9.930 10.036 -0.106 RESID 433 (N): N 127.000 127.000 122.627 4.373 RESID 433 (N): C 172.050 172.050 174.488 -2.438 RESID 433 (N): CA 50.730 50.730 52.277 -1.547 RESID 433 (N): CB 36.350 36.350 39.173 -2.824 RESID 433 (N): H 8.440 8.440 8.382 0.058 RESID 434 (K): N 119.690 119.690 120.825 -1.135 RESID 434 (K): C 172.350 172.350 174.217 -1.867 RESID 434 (K): CA 53.660 53.660 54.977 -1.317 RESID 434 (K): CB 36.440 36.440 36.428 0.012 RESID 435 (Y): N 116.080 116.080 119.300 -3.220 RESID 435 (Y): C 169.690 169.690 173.558 -3.868 RESID 435 (Y): CA 54.850 54.850 55.530 -0.680 RESID 435 (Y): CB 41.040 41.040 41.316 -0.276 RESID 435 (Y): H 8.840 8.840 9.244 -0.404 RESID 436 (Y): N 118.380 118.380 121.811 -3.431 RESID 436 (Y): C 170.720 170.720 174.974 -4.254 RESID 436 (Y): CA 56.300 56.300 56.362 -0.062 RESID 436 (Y): CB 39.600 39.600 41.554 -1.954 RESID 436 (Y): H 9.200 9.200 9.624 -0.424 RESID 437 (R): N 124.500 124.500 124.950 -0.450 RESID 437 (R): C 169.600 169.600 174.755 -5.155 RESID 437 (R): CA 54.200 54.200 54.611 -0.410 RESID 437 (R): CB 29.870 29.870 30.166 -0.296 RESID 438 (F): N 130.100 130.100 127.575 2.525 RESID 438 (F): C 169.500 169.500 172.937 -3.437 RESID 438 (F): CA 56.250 56.250 56.287 -0.037 RESID 438 (F): CB 41.900 41.900 41.814 0.086 RESID 438 (F): H 9.480 9.480 9.275 0.205 RESID 439 (N): N 125.960 125.960 124.105 1.855 RESID 439 (N): C 172.650 172.650 175.087 -2.437 RESID 439 (N): CA 50.680 50.680 50.999 -0.319 RESID 439 (N): CB 37.910 37.910 39.316 -1.406 RESID 439 (N): H 7.610 7.610 8.246 -0.636 RESID 440 (E): N 125.770 125.770 126.198 -0.428 RESID 440 (E): C 175.540 175.540 176.949 -1.409 RESID 440 (E): CA 57.760 57.760 59.194 -1.434 RESID 440 (E): CB 28.320 28.320 29.509 -1.189 RESID 441 (E): N 119.290 119.290 117.662 1.628 RESID 441 (E): C 175.520 175.520 178.315 -2.795 RESID 441 (E): CA 58.290 58.290 58.205 0.085 RESID 441 (E): CB 27.540 27.540 29.751 -2.211 RESID 442 (L): N 117.230 117.230 116.252 0.978 RESID 442 (L): C 173.760 173.760 176.710 -2.950 RESID 442 (L): CA 53.190 53.190 54.632 -1.442 RESID 442 (L): CB 40.410 40.410 42.562 -2.152 RESID 442 (L): H 7.240 7.240 7.319 -0.079 RESID 443 (R): N 115.940 115.940 114.875 1.065 RESID 443 (R): C 172.310 172.310 174.837 -2.527 RESID 443 (R): CA 55.520 55.520 56.992 -1.472 RESID 443 (R): CB 24.640 24.640 27.510 -2.870 RESID 444 (A): N 118.710 118.710 118.409 0.301 RESID 444 (A): C 173.970 173.970 175.574 -1.604 RESID 444 (A): CA 50.190 50.190 51.385 -1.195 RESID 444 (A): CB 20.880 20.880 22.838 -1.958 RESID 444 (A): H 6.940 6.940 7.327 -0.387 RESID 445 (V): N 124.050 124.050 118.949 5.101 RESID 445 (V): C 172.770 172.770 176.070 -3.300 RESID 445 (V): CA 61.800 61.800 62.038 -0.238 RESID 445 (V): CB 31.490 31.490 31.945 -0.456 RESID 445 (V): H 8.190 8.190 8.085 0.105 RESID 446 (D): N 128.650 128.650 126.197 2.453 RESID 446 (D): C 174.230 174.230 176.592 -2.362 RESID 446 (D): CA 54.170 54.170 54.157 0.013 RESID 446 (D): CB 40.640 40.640 41.803 -1.163 RESID 447 (S): N 115.550 115.550 116.793 -1.243 RESID 447 (S): CA 59.650 59.650 59.539 0.111 RESID 447 (S): CB 62.220 62.220 63.740 -1.520 RESID 447 (S): H 8.400 8.400 8.287 0.113 RESID 448 (E): N 116.070 116.070 116.181 -0.111 RESID 448 (E): C 171.320 171.320 174.491 -3.171 RESID 448 (E): CA 56.740 56.740 57.902 -1.162 RESID 448 (E): CB 25.820 25.820 29.199 -3.379 RESID 449 (Y): N 116.070 116.070 119.193 -3.123 RESID 449 (Y): C 170.400 170.400 174.128 -3.728 RESID 449 (Y): CA 55.960 55.960 55.654 0.306 RESID 449 (Y): CB 36.930 36.930 38.787 -1.857 RESID 449 (Y): H 7.450 7.450 7.367 0.083 RESID 451 (K): N 118.500 118.500 118.102 0.398 RESID 451 (K): C 171.490 171.490 175.566 -4.076 RESID 451 (K): CA 53.420 53.420 54.436 -1.016 RESID 451 (K): CB 35.480 35.480 35.505 -0.025 RESID 452 (N): N 120.060 120.060 119.106 0.954 RESID 452 (N): C 173.910 173.910 177.020 -3.110 RESID 452 (N): CA 52.780 52.780 54.243 -1.463 RESID 452 (N): CB 38.880 38.880 39.202 -0.322 RESID 452 (N): H 8.480 8.480 8.467 0.013 RESID 453 (I): N 124.000 124.000 124.688 -0.688 RESID 453 (I): C 173.170 173.170 176.604 -3.434 RESID 453 (I): CA 63.060 63.060 62.668 0.392 RESID 453 (I): CB 38.930 38.930 38.269 0.661 RESID 453 (I): H 8.390 8.390 9.023 -0.633 RESID 454 (K): N 123.470 123.470 120.155 3.315 RESID 454 (K): C 174.400 174.400 177.266 -2.866 RESID 454 (K): CA 57.370 57.370 58.872 -1.502 RESID 454 (K): CB 30.070 30.070 32.084 -2.014 RESID 455 (V): N 118.870 118.870 116.829 2.041 RESID 455 (V): CA 64.620 64.620 64.428 0.192 RESID 455 (V): CB 31.280 31.280 31.406 -0.126 RESID 455 (V): H 7.440 7.440 7.251 0.189 RESID 458 (G): N 113.440 113.440 111.601 1.839 RESID 458 (G): C 171.660 171.660 173.907 -2.247 RESID 458 (G): CA 43.320 43.320 44.952 -1.632 RESID 458 (G): H 8.570 8.570 8.658 -0.088 RESID 459 (I): N 125.290 125.290 124.321 0.969 RESID 459 (I): C 171.640 171.640 174.363 -2.723 RESID 459 (I): CA 50.850 50.850 57.423 -6.573 RESID 459 (I): CB 40.940 40.940 36.769 4.171 RESID 459 (I): H 7.920 7.920 7.828 0.092 RESID 461 (E): N 112.780 112.780 118.709 -5.929 RESID 461 (E): C 173.420 173.420 176.180 -2.760 RESID 461 (E): CA 54.490 54.490 56.160 -1.670 RESID 461 (E): CB 28.310 28.310 30.032 -1.722 RESID 462 (S): N 112.080 112.080 116.218 -4.138 RESID 462 (S): C 173.440 173.440 172.235 1.205 RESID 462 (S): CA 57.140 57.140 58.721 -1.581 RESID 462 (S): CB 61.250 61.250 61.770 -0.520 RESID 462 (S): H 8.430 8.430 8.970 -0.540 RESID 464 (R): N 112.600 112.600 117.969 -5.369 RESID 464 (R): C 175.580 175.580 175.081 0.499 RESID 464 (R): CA 53.890 53.890 55.104 -1.214 RESID 464 (R): CB 30.160 30.160 32.819 -2.659 RESID 465 (G): N 107.330 107.330 105.616 1.714 RESID 465 (G): C 169.370 169.370 171.883 -2.513 RESID 465 (G): CA 44.460 44.460 45.698 -1.238 RESID 465 (G): H 7.830 7.830 7.687 0.143 RESID 466 (S): N 118.470 118.470 116.477 1.993 RESID 466 (S): C 170.800 170.800 173.076 -2.276 RESID 466 (S): CA 55.030 55.030 56.987 -1.957 RESID 466 (S): CB 63.420 63.420 65.178 -1.758 RESID 466 (S): H 9.370 9.370 8.556 0.814 RESID 467 (F): N 119.370 119.370 118.869 0.501 RESID 467 (F): C 170.940 170.940 173.748 -2.808 RESID 467 (F): CA 54.910 54.910 56.277 -1.367 RESID 467 (F): CB 38.560 38.560 41.916 -3.356 RESID 467 (F): H 8.050 8.050 8.613 -0.563 RESID 468 (M): N 121.000 121.000 121.369 -0.369 RESID 468 (M): C 174.340 174.340 176.135 -1.795 RESID 468 (M): CA 54.890 54.890 54.742 0.148 RESID 468 (M): CB 33.420 33.420 35.380 -1.960 RESID 468 (M): H 9.290 9.290 8.685 0.605 RESID 469 (G): N 109.250 109.250 110.140 -0.890 RESID 469 (G): C 172.270 172.270 175.587 -3.317 RESID 469 (G): CA 44.080 44.080 44.621 -0.541 RESID 469 (G): H 8.890 8.890 8.957 -0.067 RESID 471 (D): N 119.270 119.270 119.006 0.264 RESID 471 (D): C 173.540 173.540 176.393 -2.853 RESID 471 (D): CA 52.330 52.330 53.644 -1.314 RESID 471 (D): CB 40.220 40.220 40.801 -0.581 RESID 473 (V): N 123.700 123.700 114.765 8.935 RESID 473 (V): C 172.150 172.150 175.116 -2.966 RESID 473 (V): CA 64.390 64.390 63.858 0.532 RESID 473 (V): CB 30.340 30.340 33.304 -2.964 RESID 473 (V): H 8.160 8.160 8.418 -0.258 RESID 474 (F): N 115.610 115.610 119.528 -3.918 RESID 474 (F): C 173.070 173.070 174.314 -1.244 RESID 474 (F): CA 55.170 55.170 56.372 -1.202 RESID 474 (F): CB 41.090 41.090 39.988 1.102 RESID 474 (F): H 7.700 7.700 9.016 -1.316 RESID 475 (T): N 119.160 119.160 120.539 -1.379 RESID 475 (T): C 169.600 169.600 172.750 -3.150 RESID 475 (T): CA 61.740 61.740 61.441 0.299 RESID 475 (T): CB 69.930 69.930 70.511 -0.581 RESID 475 (T): H 9.230 9.230 9.180 0.050 RESID 476 (Y): N 124.650 124.650 123.122 1.528 RESID 476 (Y): C 171.710 171.710 174.453 -2.743 RESID 476 (Y): CA 55.920 55.920 55.725 0.195 RESID 476 (Y): CB 39.570 39.570 40.779 -1.210 RESID 476 (Y): H 9.090 9.090 9.195 -0.105 RESID 477 (F): N 116.510 116.510 122.338 -5.828 RESID 477 (F): C 172.140 172.140 174.379 -2.239 RESID 477 (F): CA 55.440 55.440 56.697 -1.257 RESID 477 (F): CB 41.910 41.910 42.638 -0.728 RESID 477 (F): H 8.560 8.560 9.299 -0.739 RESID 478 (Y): N 121.900 121.900 126.042 -4.142 RESID 478 (Y): C 171.560 171.560 173.627 -2.067 RESID 478 (Y): CA 55.640 55.640 56.951 -1.311 RESID 478 (Y): CB 41.640 41.640 42.081 -0.442 RESID 478 (Y): H 8.900 8.900 9.378 -0.478 RESID 479 (K): N 127.120 127.120 127.978 -0.858 RESID 479 (K): C 174.000 174.000 175.433 -1.433 RESID 479 (K): CA 57.780 57.780 56.043 1.737 RESID 479 (K): CB 34.960 34.960 35.012 -0.052 RESID 482 (K): N 123.810 123.810 117.129 6.681 RESID 482 (K): C 170.590 170.590 174.657 -4.067 RESID 482 (K): CA 54.310 54.310 54.873 -0.563 RESID 482 (K): CB 35.710 35.710 36.142 -0.432 RESID 483 (Y): N 113.720 113.720 115.770 -2.050 RESID 483 (Y): C 169.810 169.810 173.613 -3.803 RESID 483 (Y): CA 54.790 54.790 55.334 -0.544 RESID 483 (Y): CB 41.920 41.920 41.651 0.268 RESID 483 (Y): H 8.390 8.390 8.382 0.008 RESID 484 (W): N 120.770 120.770 121.798 -1.028 RESID 484 (W): C 170.690 170.690 175.352 -4.662 RESID 484 (W): CA 57.990 57.990 56.183 1.807 RESID 484 (W): CB 33.890 33.890 33.447 0.443 RESID 484 (W): H 9.390 9.390 9.625 -0.235 RESID 486 (F): N 130.520 130.520 127.769 2.751 RESID 486 (F): C 170.400 170.400 173.298 -2.898 RESID 486 (F): CA 57.120 57.120 56.833 0.287 RESID 486 (F): CB 40.990 40.990 41.675 -0.685 RESID 486 (F): H 9.770 9.770 9.343 0.427 RESID 487 (N): N 127.350 127.350 126.128 1.222 RESID 487 (N): C 171.720 171.720 175.782 -4.062 RESID 487 (N): CA 51.960 51.960 51.965 -0.005 RESID 487 (N): CB 38.330 38.330 39.327 -0.997 RESID 487 (N): H 7.990 7.990 8.293 -0.303 RESID 488 (N): N 125.310 125.310 126.570 -1.260 RESID 488 (N): C 172.670 172.670 177.126 -4.456 RESID 488 (N): CA 54.580 54.580 56.111 -1.532 RESID 488 (N): CB 37.510 37.510 38.339 -0.829 RESID 488 (N): H 8.790 8.790 9.124 -0.334 RESID 489 (Q): N 118.250 118.250 117.503 0.747 RESID 489 (Q): C 174.930 174.930 176.222 -1.292 RESID 489 (Q): CA 56.590 56.590 57.144 -0.554 RESID 489 (Q): CB 26.950 26.950 28.972 -2.022 RESID 489 (Q): H 8.350 8.350 8.029 0.321 RESID 490 (K): N 117.080 117.080 118.786 -1.706 RESID 490 (K): C 172.560 172.560 176.779 -4.219 RESID 490 (K): CA 55.200 55.200 56.028 -0.828 RESID 490 (K): CB 32.190 32.190 33.600 -1.410 RESID 491 (L): N 116.330 116.330 120.100 -3.770 RESID 491 (L): C 172.100 172.100 174.479 -2.379 RESID 491 (L): CA 54.410 54.410 55.890 -1.480 RESID 491 (L): CB 36.110 36.110 40.961 -4.851 RESID 491 (L): H 7.720 7.720 8.170 -0.450 RESID 492 (K): N 112.210 112.210 116.958 -4.748 RESID 492 (K): C 174.000 174.000 174.218 -0.218 RESID 492 (K): CA 53.920 53.920 55.227 -1.307 RESID 492 (K): CB 35.050 35.050 36.795 -1.745 RESID 493 (V): N 124.290 124.290 123.486 0.804 RESID 493 (V): C 172.770 172.770 176.080 -3.310 RESID 493 (V): CA 62.620 62.620 62.454 0.166 RESID 493 (V): CB 31.040 31.040 31.529 -0.488 RESID 493 (V): H 8.140 8.140 8.656 -0.516 RESID 494 (E): N 127.400 127.400 128.553 -1.153 RESID 494 (E): C 171.240 171.240 175.287 -4.047 RESID 494 (E): CA 53.900 53.900 55.018 -1.118 RESID 494 (E): CB 29.460 29.460 29.355 0.105 RESID 496 (G): N 110.170 110.170 108.487 1.683 RESID 496 (G): C 170.340 170.340 173.052 -2.712 RESID 496 (G): CA 43.790 43.790 45.016 -1.226 RESID 496 (G): H 8.380 8.380 8.676 -0.296 RESID 497 (Y): N 116.700 116.700 119.319 -2.619 RESID 497 (Y): C 170.680 170.680 174.330 -3.650 RESID 497 (Y): CA 55.880 55.880 54.494 1.386 RESID 497 (Y): CB 37.070 37.070 39.822 -2.752 RESID 497 (Y): H 7.100 7.100 7.770 -0.670 RESID 499 (K): N 118.550 118.550 118.851 -0.301 RESID 499 (K): C 172.160 172.160 175.359 -3.199 RESID 499 (K): CA 53.450 53.450 53.809 -0.360 RESID 499 (K): CB 35.360 35.360 36.046 -0.686 RESID 501 (A): N 132.310 132.310 131.059 1.251 RESID 501 (A): C 176.620 176.620 178.630 -2.010 RESID 501 (A): CA 52.770 52.770 54.493 -1.723 RESID 501 (A): CB 16.730 16.730 18.968 -2.237 RESID 501 (A): H 8.910 8.910 8.819 0.091 RESID 502 (L): N 116.370 116.370 119.473 -3.103 RESID 502 (L): C 174.590 174.590 178.862 -4.272 RESID 502 (L): CA 56.520 56.520 57.950 -1.430 RESID 502 (L): CB 38.500 38.500 41.830 -3.330 RESID 502 (L): H 7.090 7.090 7.658 -0.568 RESID 503 (R): N 117.390 117.390 119.365 -1.975 RESID 503 (R): C 175.440 175.440 177.366 -1.926 RESID 503 (R): CA 56.350 56.350 58.852 -2.502 RESID 503 (R): CB 29.270 29.270 30.156 -0.886 RESID 504 (D): N 115.000 115.000 117.470 -2.470 RESID 504 (D): C 174.190 174.190 176.652 -2.462 RESID 504 (D): CA 55.030 55.030 56.785 -1.755 RESID 504 (D): CB 38.490 38.490 41.712 -3.222 RESID 505 (W): N 116.270 116.270 119.365 -3.095 RESID 505 (W): C 174.200 174.200 177.105 -2.905 RESID 505 (W): CA 53.970 53.970 57.510 -3.540 RESID 505 (W): CB 29.670 29.670 30.432 -0.762 RESID 505 (W): H 7.620 7.620 7.626 -0.006 RESID 506 (M): N 109.460 109.460 114.737 -5.277 RESID 506 (M): C 172.980 172.980 177.729 -4.749 RESID 506 (M): CA 52.640 52.640 56.745 -4.105 RESID 506 (M): CB 29.630 29.630 33.001 -3.371 RESID 506 (M): H 6.430 6.430 8.075 -1.645 RESID 507 (G): N 106.190 106.190 102.430 3.760 RESID 507 (G): C 173.360 173.360 174.278 -0.918 RESID 507 (G): CA 45.630 45.630 44.687 0.943 RESID 507 (G): H 7.870 7.870 8.057 -0.187 RESID 508 (C): N 119.500 119.500 121.419 -1.919 RESID 508 (C): C 170.150 170.150 172.725 -2.575 RESID 508 (C): CA 53.990 53.990 56.574 -2.583 RESID 508 (C): CB 39.270 39.270 27.053 12.217 RESID 508 (C): H 7.790 7.790 8.242 -0.452 N HA C CA CB H RESID 320 (D): 0.787 ----- -1.780 0.521 -1.357 ----- RESID 321 (G): -6.648 ----- -3.239 -0.544 ----- 0.091 RESID 322 (N): -2.651 ----- -2.938 -1.131 -2.978 1.307 RESID 323 (F): -2.601 ----- -2.004 -1.599 -3.804 -1.786 RESID 324 (D): 2.353 ----- -2.887 0.668 -1.881 ----- RESID 325 (T): -5.745 ----- -3.473 -1.494 -5.765 -0.357 RESID 326 (V): -0.893 ----- -3.378 -0.112 0.137 -0.705 RESID 327 (A): -0.842 ----- -2.727 -1.630 -0.538 0.574 RESID 328 (M): 1.356 ----- -2.378 -2.491 ----- -0.808 RESID 329 (L): 0.850 ----- -4.051 -1.514 -3.217 -0.187 RESID 330 (R): 3.271 ----- -1.965 -2.064 ----- ----- RESID 331 (G): 1.036 ----- -3.582 -0.289 ----- -0.057 RESID 332 (E): -0.141 ----- -3.985 -1.556 0.505 ----- RESID 333 (M): -1.539 ----- -2.747 -0.591 -0.670 -0.261 RESID 334 (F): -0.354 ----- -2.700 -1.357 1.915 0.204 RESID 335 (V): -1.432 ----- -2.935 -1.017 1.343 -0.230 RESID 336 (F): -4.455 ----- -0.902 -0.675 -0.363 -0.906 RESID 337 (K): 0.768 ----- -5.358 0.692 0.183 ----- RESID 338 (E): 6.277 ----- -1.911 -1.400 -3.215 ----- RESID 339 (R): 4.320 ----- -3.096 -0.158 -2.402 ----- RESID 340 (W): 2.276 ----- -3.095 -0.101 -1.890 0.143 RESID 341 (F): -0.452 ----- -3.748 -0.679 -0.445 0.292 RESID 342 (W): -5.664 ----- -4.154 -0.408 0.105 0.035 RESID 344 (V): -1.297 ----- -2.556 -1.051 -0.463 -0.264 RESID 345 (R): -1.517 ----- -1.889 0.503 1.605 ----- RESID 346 (N): 0.807 ----- ----- -0.239 ----- 0.760 RESID 347 (N): -0.975 ----- -2.488 -2.956 -1.860 -0.063 RESID 348 (Q): -0.800 ----- -2.662 -1.386 -2.253 -0.686 RESID 349 (V): 0.284 ----- -1.734 -0.116 -0.967 -0.124 RESID 350 (M): 0.983 ----- -3.515 -0.542 -0.916 -0.965 RESID 351 (D): -0.005 ----- -2.984 -0.530 -1.796 ----- RESID 352 (G): 2.271 ----- -3.310 -1.653 ----- -0.343 RESID 353 (Y): -3.513 ----- -3.461 0.982 -2.835 -0.443 RESID 355 (M): -1.507 ----- -4.002 -0.279 -0.998 0.518 RESID 357 (I): 3.928 ----- -2.296 -0.902 0.832 0.017 RESID 358 (G): -0.917 ----- -2.951 -2.035 ----- 0.020 RESID 359 (Q): -2.278 ----- -4.226 -2.813 -0.820 -0.314 RESID 362 (R): -0.659 ----- -2.482 0.955 -1.022 ----- RESID 363 (G): 0.656 ----- -0.421 -1.266 ----- 0.470 RESID 364 (L): -2.179 ----- ----- 3.702 -2.584 0.049 RESID 366 (A): -6.908 ----- -1.855 -1.725 -1.001 -0.967 RESID 367 (S): -2.804 ----- -0.324 -2.571 -2.951 -0.645 RESID 368 (I): -3.841 ----- -2.205 2.057 -2.770 -0.553 RESID 369 (N): -3.544 ----- ----- -0.786 -1.496 0.049 RESID 370 (T): -2.249 ----- -4.174 -0.425 -5.118 -0.233 RESID 371 (A): 2.071 ----- -1.853 -1.900 0.850 0.153 RESID 372 (Y): -0.931 ----- -5.106 -0.977 -1.032 0.723 RESID 373 (E): 0.576 ----- -3.814 -1.684 -0.745 ----- RESID 374 (R): -1.598 ----- -1.437 -0.433 -2.164 ----- RESID 375 (K): 1.995 ----- -3.019 0.078 -2.045 ----- RESID 376 (D): -1.130 ----- -2.857 -1.777 -2.687 ----- RESID 377 (G): 0.230 ----- -2.293 -1.274 ----- 0.181 RESID 378 (K): -2.042 ----- -3.082 0.818 -3.626 ----- RESID 379 (F): 0.786 ----- -3.004 -4.568 -0.546 0.016 RESID 380 (V): 0.526 ----- -2.973 -1.786 -0.843 0.255 RESID 381 (F): -4.510 ----- -2.014 -0.871 1.506 -0.680 RESID 382 (F): -3.647 ----- -0.951 -1.036 -2.223 -0.726 RESID 383 (K): -2.406 ----- -3.449 0.876 -0.436 ----- RESID 384 (G): 3.099 ----- -2.924 -0.355 ----- -0.720 RESID 385 (D): -0.159 ----- -2.901 -1.318 -3.212 ----- RESID 386 (K): -1.331 ----- -2.552 -1.365 1.105 ----- RESID 387 (H): -4.152 ----- -3.912 -0.701 -2.019 -0.520 RESID 388 (W): 0.178 ----- -4.041 1.856 1.326 -0.131 RESID 389 (V): ----- ----- ----- -1.349 -0.308 ----- RESID 391 (D): -4.099 ----- -2.792 -2.102 -1.233 ----- RESID 392 (E): -0.541 ----- ----- -0.938 ----- ----- RESID 394 (S): 1.601 ----- -1.717 -0.349 -3.263 0.452 RESID 395 (L): 8.273 ----- -2.075 0.269 -3.014 0.061 RESID 396 (E): 3.486 ----- -3.447 -1.081 -0.982 ----- RESID 398 (G): 1.238 ----- ----- -1.059 ----- -0.161 RESID 399 (Y): -3.235 ----- -3.778 1.353 -1.911 -0.670 RESID 401 (K): -2.019 ----- -1.933 -1.301 0.297 ----- RESID 402 (H): 6.592 ----- -1.623 -0.030 -1.155 0.430 RESID 403 (I): 3.111 ----- -2.076 -0.701 -1.331 -0.111 RESID 405 (E): -1.868 ----- -1.933 -1.416 -2.303 ----- RESID 406 (L): 2.373 ----- -2.367 1.216 -2.815 0.186 RESID 407 (G): -3.575 ----- -3.671 -1.255 ----- -0.570 RESID 408 (R): -2.108 ----- -2.550 0.331 -0.355 ----- RESID 409 (G): -2.133 ----- -2.567 -0.102 ----- -0.078 RESID 410 (L): -1.440 ----- -3.142 -0.521 -2.940 0.069 RESID 412 (T): -6.521 ----- -4.041 -2.655 -0.349 -0.408 RESID 413 (D): -2.856 ----- -4.759 -1.873 -1.744 ----- RESID 414 (K): -0.251 ----- -5.022 -1.486 -3.454 ----- RESID 415 (I): -0.222 ----- -3.064 -1.052 -1.876 0.406 RESID 416 (D): -1.041 ----- -3.280 0.436 -3.628 ----- RESID 417 (A): -7.280 ----- -3.036 -1.448 -3.567 -0.366 RESID 418 (A): 1.136 ----- -3.962 -0.801 0.849 -0.505 RESID 419 (L): -1.498 ----- -2.914 -1.529 -1.667 -0.214 RESID 420 (F): 0.673 ----- -3.704 1.259 -2.288 0.301 RESID 421 (W): 2.371 ----- -5.048 -2.703 -1.550 -0.396 RESID 422 (M): -0.131 ----- -3.106 -1.702 -0.763 -0.853 RESID 424 (N): -5.357 ----- -2.219 -1.989 -0.466 -1.493 RESID 425 (G): -0.090 ----- -2.269 -0.076 ----- -0.321 RESID 426 (K): 1.282 ----- -4.737 0.163 -2.801 ----- RESID 427 (T): -4.610 ----- -3.288 -1.683 1.127 -0.765 RESID 428 (Y): -1.814 ----- -3.212 -1.592 0.244 0.008 RESID 429 (F): -4.339 ----- -2.345 -3.226 0.053 -0.761 RESID 430 (F): -2.854 ----- -2.396 -1.407 -1.349 -0.237 RESID 431 (R): -0.156 ----- -3.831 -1.132 -2.274 ----- RESID 432 (G): 4.355 ----- -2.188 -0.742 ----- -0.106 RESID 433 (N): 4.373 ----- -2.438 -1.547 -2.824 0.058 RESID 434 (K): -1.135 ----- -1.867 -1.317 0.012 ----- RESID 435 (Y): -3.220 ----- -3.868 -0.680 -0.276 -0.404 RESID 436 (Y): -3.431 ----- -4.254 -0.062 -1.954 -0.424 RESID 437 (R): -0.450 ----- -5.155 -0.410 -0.296 ----- RESID 438 (F): 2.525 ----- -3.437 -0.037 0.086 0.205 RESID 439 (N): 1.855 ----- -2.437 -0.319 -1.406 -0.636 RESID 440 (E): -0.428 ----- -1.409 -1.434 -1.189 ----- RESID 441 (E): 1.628 ----- -2.795 0.085 -2.211 ----- RESID 442 (L): 0.978 ----- -2.950 -1.442 -2.152 -0.079 RESID 443 (R): 1.065 ----- -2.527 -1.472 -2.870 ----- RESID 444 (A): 0.301 ----- -1.604 -1.195 -1.958 -0.387 RESID 445 (V): 5.101 ----- -3.300 -0.238 -0.456 0.105 RESID 446 (D): 2.453 ----- -2.362 0.013 -1.163 ----- RESID 447 (S): -1.243 ----- ----- 0.111 -1.520 0.113 RESID 448 (E): -0.111 ----- -3.171 -1.162 -3.379 ----- RESID 449 (Y): -3.123 ----- -3.728 0.306 -1.857 0.083 RESID 451 (K): 0.398 ----- -4.076 -1.016 -0.025 ----- RESID 452 (N): 0.954 ----- -3.110 -1.463 -0.322 0.013 RESID 453 (I): -0.688 ----- -3.434 0.392 0.661 -0.633 RESID 454 (K): 3.315 ----- -2.866 -1.502 -2.014 ----- RESID 455 (V): 2.041 ----- ----- 0.192 -0.126 0.189 RESID 458 (G): 1.839 ----- -2.247 -1.632 ----- -0.088 RESID 459 (I): 0.969 ----- -2.723 -6.573 4.171 0.092 RESID 461 (E): -5.929 ----- -2.760 -1.670 -1.722 ----- RESID 462 (S): -4.138 ----- 1.205 -1.581 -0.520 -0.540 RESID 464 (R): -5.369 ----- 0.499 -1.214 -2.659 ----- RESID 465 (G): 1.714 ----- -2.513 -1.238 ----- 0.143 RESID 466 (S): 1.993 ----- -2.276 -1.957 -1.758 0.814 RESID 467 (F): 0.501 ----- -2.808 -1.367 -3.356 -0.563 RESID 468 (M): -0.369 ----- -1.795 0.148 -1.960 0.605 RESID 469 (G): -0.890 ----- -3.317 -0.541 ----- -0.067 RESID 471 (D): 0.264 ----- -2.853 -1.314 -0.581 ----- RESID 473 (V): 8.935 ----- -2.966 0.532 -2.964 -0.258 RESID 474 (F): -3.918 ----- -1.244 -1.202 1.102 -1.316 RESID 475 (T): -1.379 ----- -3.150 0.299 -0.581 0.050 RESID 476 (Y): 1.528 ----- -2.743 0.195 -1.210 -0.105 RESID 477 (F): -5.828 ----- -2.239 -1.257 -0.728 -0.739 RESID 478 (Y): -4.142 ----- -2.067 -1.311 -0.442 -0.478 RESID 479 (K): -0.858 ----- -1.433 1.737 -0.052 ----- RESID 482 (K): 6.681 ----- -4.067 -0.563 -0.432 ----- RESID 483 (Y): -2.050 ----- -3.803 -0.544 0.268 0.008 RESID 484 (W): -1.028 ----- -4.662 1.807 0.443 -0.235 RESID 486 (F): 2.751 ----- -2.898 0.287 -0.685 0.427 RESID 487 (N): 1.222 ----- -4.062 -0.005 -0.997 -0.303 RESID 488 (N): -1.260 ----- -4.456 -1.532 -0.829 -0.334 RESID 489 (Q): 0.747 ----- -1.292 -0.554 -2.022 0.321 RESID 490 (K): -1.706 ----- -4.219 -0.828 -1.410 ----- RESID 491 (L): -3.770 ----- -2.379 -1.480 -4.851 -0.450 RESID 492 (K): -4.748 ----- -0.218 -1.307 -1.745 ----- RESID 493 (V): 0.804 ----- -3.310 0.166 -0.488 -0.516 RESID 494 (E): -1.153 ----- -4.047 -1.118 0.105 ----- RESID 496 (G): 1.683 ----- -2.712 -1.226 ----- -0.296 RESID 497 (Y): -2.619 ----- -3.650 1.386 -2.752 -0.670 RESID 499 (K): -0.301 ----- -3.199 -0.360 -0.686 ----- RESID 501 (A): 1.251 ----- -2.010 -1.723 -2.237 0.091 RESID 502 (L): -3.103 ----- -4.272 -1.430 -3.330 -0.568 RESID 503 (R): -1.975 ----- -1.926 -2.502 -0.886 ----- RESID 504 (D): -2.470 ----- -2.462 -1.755 -3.222 ----- RESID 505 (W): -3.095 ----- -2.905 -3.540 -0.762 -0.006 RESID 506 (M): -5.277 ----- -4.749 -4.105 -3.371 -1.645 RESID 507 (G): 3.760 ----- -0.918 0.943 ----- -0.187 RESID 508 (C): -1.919 ----- -2.575 -2.583 12.217 -0.452 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 163 Average Difference: 0.588 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.056 ppm Count: 156 Average Difference: 2.863 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 164 Average Difference: 0.897 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 2.364 ppm Count: 143 Average Difference: 1.148 +/- 2.074 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 114 Average Difference: 0.205 +/- 0.490 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 119.110 -2.830 RESID 319 (C): C 172.450 172.450 175.511 -3.061 RESID 319 (C): CA 54.120 54.120 57.958 -3.838 RESID 319 (C): CB 35.790 35.790 25.857 9.933 RESID 319 (C): H 7.840 7.840 8.500 -0.660 RESID 320 (D): N 119.490 119.490 121.888 -2.398 RESID 320 (D): C 175.400 175.400 176.783 -1.383 RESID 320 (D): CA 54.340 54.340 55.898 -1.558 RESID 320 (D): CB 38.850 38.850 41.404 -2.554 RESID 321 (G): N 104.340 104.340 107.877 -3.537 RESID 321 (G): C 170.010 170.010 172.458 -2.448 RESID 321 (G): CA 44.330 44.330 44.241 0.089 RESID 321 (G): H 7.400 7.400 7.782 -0.382 RESID 322 (N): N 116.480 116.480 117.496 -1.016 RESID 322 (N): C 171.640 171.640 174.137 -2.497 RESID 322 (N): CA 52.380 52.380 53.693 -1.313 RESID 322 (N): CB 34.920 34.920 38.304 -3.385 RESID 322 (N): H 9.680 9.680 8.315 1.365 RESID 323 (F): N 115.350 115.350 121.390 -6.040 RESID 323 (F): C 174.210 174.210 175.679 -1.469 RESID 323 (F): CA 55.380 55.380 57.148 -1.768 RESID 323 (F): CB 36.620 36.620 40.680 -4.060 RESID 323 (F): H 5.830 5.830 7.834 -2.004 RESID 324 (D): N 123.020 123.020 120.279 2.741 RESID 324 (D): C 173.680 173.680 176.519 -2.839 RESID 324 (D): CA 57.140 57.140 56.968 0.172 RESID 324 (D): CB 40.690 40.690 42.259 -1.569 RESID 325 (T): N 105.520 105.520 110.577 -5.057 RESID 325 (T): C 168.580 168.580 172.043 -3.463 RESID 325 (T): CA 60.900 60.900 62.408 -1.508 RESID 325 (T): CB 65.930 65.930 71.544 -5.614 RESID 325 (T): H 7.510 7.510 7.888 -0.378 RESID 326 (V): N 123.990 123.990 124.499 -0.509 RESID 326 (V): C 170.540 170.540 173.892 -3.352 RESID 326 (V): CA 60.760 60.760 61.023 -0.263 RESID 326 (V): CB 34.420 34.420 33.763 0.657 RESID 326 (V): H 7.590 7.590 8.359 -0.769 RESID 327 (A): N 127.500 127.500 128.567 -1.067 RESID 327 (A): C 171.890 171.890 174.605 -2.715 RESID 327 (A): CA 48.790 48.790 49.905 -1.115 RESID 327 (A): CB 22.630 22.630 23.035 -0.405 RESID 327 (A): H 9.320 9.320 8.680 0.640 RESID 328 (M): N 120.340 120.340 118.687 1.653 RESID 328 (M): C 172.020 172.020 174.637 -2.617 RESID 328 (M): CA 51.980 51.980 54.218 -2.238 RESID 328 (M): H 7.590 7.590 8.352 -0.762 RESID 329 (L): N 125.310 125.310 125.511 -0.201 RESID 329 (L): C 173.050 173.050 177.039 -3.989 RESID 329 (L): CA 52.430 52.430 54.133 -1.703 RESID 329 (L): CB 39.490 39.490 43.313 -3.823 RESID 329 (L): H 8.810 8.810 9.174 -0.364 RESID 330 (R): N 128.670 128.670 123.002 5.668 RESID 330 (R): C 174.170 174.170 176.598 -2.428 RESID 330 (R): CA 55.090 55.090 57.078 -1.988 RESID 331 (G): N 103.730 103.730 103.369 0.361 RESID 331 (G): C 170.600 170.600 174.128 -3.528 RESID 331 (G): CA 44.710 44.710 45.176 -0.466 RESID 331 (G): H 8.530 8.530 8.761 -0.231 RESID 332 (E): N 120.620 120.620 121.135 -0.515 RESID 332 (E): C 170.500 170.500 174.796 -4.296 RESID 332 (E): CA 53.020 53.020 54.419 -1.399 RESID 332 (E): CB 31.000 31.000 30.725 0.275 RESID 333 (M): N 123.040 123.040 123.492 -0.452 RESID 333 (M): C 171.330 171.330 174.275 -2.945 RESID 333 (M): CA 54.800 54.800 55.233 -0.433 RESID 333 (M): CB 32.080 32.080 32.740 -0.660 RESID 333 (M): H 8.110 8.110 8.551 -0.441 RESID 334 (F): N 125.980 125.980 125.917 0.063 RESID 334 (F): C 171.160 171.160 174.001 -2.841 RESID 334 (F): CA 55.140 55.140 56.808 -1.668 RESID 334 (F): CB 42.140 42.140 40.668 1.472 RESID 334 (F): H 8.960 8.960 8.771 0.189 RESID 335 (V): N 122.770 122.770 123.592 -0.822 RESID 335 (V): C 172.130 172.130 174.884 -2.754 RESID 335 (V): CA 60.110 60.110 61.021 -0.911 RESID 335 (V): CB 32.790 32.790 31.919 0.871 RESID 335 (V): H 8.600 8.600 8.761 -0.161 RESID 336 (F): N 124.470 124.470 128.461 -3.991 RESID 336 (F): C 173.710 173.710 174.685 -0.975 RESID 336 (F): CA 56.600 56.600 57.090 -0.490 RESID 336 (F): CB 40.360 40.360 41.696 -1.336 RESID 336 (F): H 8.350 8.350 9.566 -1.216 RESID 337 (K): N 124.820 124.820 123.691 1.129 RESID 337 (K): C 171.000 171.000 176.343 -5.343 RESID 337 (K): CA 56.800 56.800 56.308 0.492 RESID 337 (K): CB 35.580 35.580 35.063 0.517 RESID 338 (E): N 132.800 132.800 126.636 6.164 RESID 338 (E): C 174.450 174.450 176.381 -1.931 RESID 338 (E): CA 58.230 58.230 59.934 -1.704 RESID 338 (E): CB 25.610 25.610 28.909 -3.299 RESID 339 (R): N 123.480 123.480 119.565 3.915 RESID 339 (R): C 172.210 172.210 175.421 -3.211 RESID 339 (R): CA 55.350 55.350 55.466 -0.116 RESID 339 (R): CB 28.510 28.510 31.040 -2.530 RESID 340 (W): N 123.870 123.870 121.208 2.662 RESID 340 (W): C 171.350 171.350 174.389 -3.039 RESID 340 (W): CA 56.500 56.500 56.556 -0.056 RESID 340 (W): CB 32.000 32.000 33.898 -1.897 RESID 340 (W): H 8.620 8.620 8.340 0.280 RESID 341 (F): N 115.800 115.800 115.394 0.406 RESID 341 (F): C 169.600 169.600 173.319 -3.719 RESID 341 (F): CA 54.890 54.890 55.697 -0.807 RESID 341 (F): CB 41.490 41.490 41.875 -0.385 RESID 341 (F): H 8.970 8.970 8.516 0.454 RESID 342 (W): N 116.890 116.890 121.231 -4.341 RESID 342 (W): C 171.160 171.160 174.786 -3.626 RESID 342 (W): CA 56.050 56.050 56.048 0.002 RESID 342 (W): CB 33.320 33.320 33.995 -0.675 RESID 342 (W): H 9.270 9.270 9.304 -0.034 RESID 344 (V): N 120.270 120.270 122.567 -2.297 RESID 344 (V): C 171.570 171.570 175.491 -3.921 RESID 344 (V): CA 58.350 58.350 60.527 -2.177 RESID 344 (V): CB 33.170 33.170 30.514 2.656 RESID 344 (V): H 7.650 7.650 7.979 -0.329 RESID 345 (R): N 123.680 123.680 128.287 -4.607 RESID 345 (R): C 173.020 173.020 175.349 -2.329 RESID 345 (R): CA 54.760 54.760 54.078 0.682 RESID 345 (R): CB 32.120 32.120 28.858 3.261 RESID 346 (N): N 124.330 124.330 123.355 0.975 RESID 346 (N): CA 53.290 53.290 53.617 -0.327 RESID 346 (N): H 9.380 9.380 8.529 0.851 RESID 347 (N): N 112.720 112.720 111.737 0.983 RESID 347 (N): C 170.830 170.830 173.505 -2.675 RESID 347 (N): CA 51.920 51.920 54.914 -2.994 RESID 347 (N): CB 36.400 36.400 37.954 -1.554 RESID 347 (N): H 8.750 8.750 8.695 0.055 RESID 348 (Q): N 113.940 113.940 114.948 -1.008 RESID 348 (Q): C 171.870 171.870 174.083 -2.213 RESID 348 (Q): CA 52.950 52.950 54.863 -1.913 RESID 348 (Q): CB 31.010 31.010 33.381 -2.371 RESID 348 (Q): H 7.050 7.050 7.803 -0.753 RESID 349 (V): N 124.270 124.270 122.559 1.711 RESID 349 (V): C 174.380 174.380 175.969 -1.589 RESID 349 (V): CA 62.160 62.160 61.937 0.223 RESID 349 (V): CB 30.660 30.660 32.084 -1.425 RESID 349 (V): H 8.540 8.540 8.562 -0.022 RESID 350 (M): N 128.170 128.170 125.117 3.053 RESID 350 (M): C 173.040 173.040 176.272 -3.232 RESID 350 (M): CA 55.400 55.400 54.844 0.556 RESID 350 (M): CB 32.370 32.370 34.102 -1.732 RESID 350 (M): H 8.010 8.010 8.499 -0.489 RESID 351 (D): N 121.540 121.540 120.031 1.509 RESID 351 (D): C 174.270 174.270 176.742 -2.472 RESID 351 (D): CA 55.060 55.060 55.027 0.033 RESID 351 (D): CB 39.610 39.610 41.254 -1.644 RESID 352 (G): N 110.480 110.480 112.118 -1.638 RESID 352 (G): C 169.810 169.810 173.803 -3.993 RESID 352 (G): CA 43.460 43.460 44.681 -1.221 RESID 352 (G): H 8.430 8.430 8.315 0.115 RESID 353 (Y): N 116.590 116.590 121.506 -4.916 RESID 353 (Y): C 170.540 170.540 174.345 -3.805 RESID 353 (Y): CA 55.880 55.880 54.605 1.275 RESID 353 (Y): CB 36.450 36.450 38.609 -2.159 RESID 353 (Y): H 7.140 7.140 7.317 -0.177 RESID 355 (M): N 119.690 119.690 122.438 -2.748 RESID 355 (M): C 169.770 169.770 173.525 -3.755 RESID 355 (M): CA 51.790 51.790 51.909 -0.119 RESID 355 (M): CB 34.580 34.580 35.702 -1.122 RESID 355 (M): H 8.320 8.320 8.077 0.243 RESID 357 (I): N 128.410 128.410 125.280 3.130 RESID 357 (I): C 175.580 175.580 177.687 -2.107 RESID 357 (I): CA 64.980 64.980 65.789 -0.809 RESID 357 (I): CB 38.690 38.690 37.707 0.983 RESID 357 (I): H 9.000 9.000 8.663 0.337 RESID 358 (G): N 103.620 103.620 104.595 -0.975 RESID 358 (G): C 172.130 172.130 175.057 -2.927 RESID 358 (G): CA 44.490 44.490 46.081 -1.591 RESID 358 (G): H 8.620 8.620 8.432 0.188 RESID 359 (Q): N 116.900 116.900 120.636 -3.736 RESID 359 (Q): C 172.420 172.420 176.379 -3.959 RESID 359 (Q): CA 55.160 55.160 57.556 -2.396 RESID 359 (Q): CB 27.940 27.940 28.886 -0.946 RESID 359 (Q): H 7.320 7.320 7.790 -0.470 RESID 362 (R): N 123.330 123.330 123.733 -0.403 RESID 362 (R): C 173.930 173.930 176.389 -2.459 RESID 362 (R): CA 58.710 58.710 57.888 0.822 RESID 362 (R): CB 28.120 28.120 28.940 -0.820 RESID 363 (G): N 113.280 113.280 112.196 1.084 RESID 363 (G): C 172.320 172.320 172.700 -0.380 RESID 363 (G): CA 43.440 43.440 44.691 -1.251 RESID 363 (G): H 8.560 8.560 8.070 0.490 RESID 364 (L): N 120.390 120.390 122.711 -2.321 RESID 364 (L): CA 55.550 55.550 51.724 3.826 RESID 364 (L): CB 39.720 39.720 42.270 -2.550 RESID 364 (L): H 7.630 7.630 7.726 -0.096 RESID 366 (A): N 112.730 112.730 118.993 -6.263 RESID 366 (A): C 174.680 174.680 177.085 -2.405 RESID 366 (A): CA 49.610 49.610 51.270 -1.660 RESID 366 (A): CB 19.060 19.060 20.177 -1.117 RESID 366 (A): H 7.000 7.000 8.018 -1.018 RESID 367 (S): N 112.050 112.050 112.944 -0.894 RESID 367 (S): C 173.030 173.030 173.925 -0.895 RESID 367 (S): CA 57.110 57.110 59.891 -2.781 RESID 367 (S): CB 59.200 59.200 61.077 -1.877 RESID 367 (S): H 8.090 8.090 8.462 -0.372 RESID 368 (I): N 114.470 114.470 114.710 -0.240 RESID 368 (I): C 172.110 172.110 174.484 -2.374 RESID 368 (I): CA 60.510 60.510 59.422 1.088 RESID 368 (I): CB 37.590 37.590 38.925 -1.335 RESID 368 (I): H 7.600 7.600 7.774 -0.174 RESID 369 (N): N 114.340 114.340 119.172 -4.832 RESID 369 (N): CA 54.010 54.010 54.777 -0.767 RESID 369 (N): CB 40.450 40.450 41.812 -1.363 RESID 369 (N): H 9.190 9.190 9.029 0.161 RESID 370 (T): N 109.290 109.290 110.215 -0.925 RESID 370 (T): C 167.900 167.900 172.199 -4.299 RESID 370 (T): CA 61.130 61.130 61.012 0.118 RESID 370 (T): CB 67.520 67.520 72.778 -5.258 RESID 370 (T): H 7.470 7.470 7.779 -0.309 RESID 371 (A): N 126.300 126.300 123.710 2.590 RESID 371 (A): C 172.740 172.740 174.583 -1.843 RESID 371 (A): CA 49.920 49.920 51.664 -1.744 RESID 371 (A): CB 22.420 22.420 21.811 0.609 RESID 371 (A): H 8.670 8.670 8.511 0.159 RESID 372 (Y): N 117.070 117.070 116.898 0.172 RESID 372 (Y): C 167.960 167.960 173.030 -5.070 RESID 372 (Y): CA 55.360 55.360 56.464 -1.103 RESID 372 (Y): CB 39.450 39.450 40.196 -0.746 RESID 372 (Y): H 8.850 8.850 7.794 1.056 RESID 373 (E): N 122.650 122.650 121.781 0.869 RESID 373 (E): C 172.140 172.140 175.660 -3.520 RESID 373 (E): CA 53.000 53.000 54.865 -1.865 RESID 373 (E): CB 30.020 30.020 31.241 -1.221 RESID 374 (R): N 123.910 123.910 124.072 -0.162 RESID 374 (R): C 174.590 174.590 176.960 -2.370 RESID 374 (R): CA 53.660 53.660 54.058 -0.398 RESID 374 (R): CB 29.900 29.900 31.969 -2.069 RESID 375 (K): N 121.670 121.670 119.725 1.945 RESID 375 (K): C 174.370 174.370 177.383 -3.013 RESID 375 (K): CA 58.770 58.770 58.923 -0.153 RESID 375 (K): CB 30.340 30.340 32.353 -2.013 RESID 376 (D): N 114.870 114.870 115.592 -0.722 RESID 376 (D): C 174.310 174.310 177.113 -2.803 RESID 376 (D): CA 52.210 52.210 53.322 -1.112 RESID 376 (D): CB 38.190 38.190 40.145 -1.956 RESID 377 (G): N 109.050 109.050 108.171 0.879 RESID 377 (G): C 171.700 171.700 174.367 -2.667 RESID 377 (G): CA 43.560 43.560 45.204 -1.644 RESID 377 (G): H 7.920 7.920 7.722 0.198 RESID 378 (K): N 119.440 119.440 120.389 -0.949 RESID 378 (K): C 172.100 172.100 174.985 -2.885 RESID 378 (K): CA 55.820 55.820 55.008 0.812 RESID 378 (K): CB 30.130 30.130 33.880 -3.750 RESID 379 (F): N 119.230 119.230 119.147 0.083 RESID 379 (F): C 171.750 171.750 174.607 -2.857 RESID 379 (F): CA 51.660 51.660 55.771 -4.111 RESID 379 (F): CB 38.840 38.840 39.036 -0.196 RESID 379 (F): H 8.500 8.500 8.594 -0.094 RESID 380 (V): N 123.080 123.080 123.142 -0.062 RESID 380 (V): C 171.660 171.660 174.684 -3.024 RESID 380 (V): CA 59.300 59.300 61.098 -1.798 RESID 380 (V): CB 30.940 30.940 31.454 -0.514 RESID 380 (V): H 8.740 8.740 8.236 0.504 RESID 381 (F): N 122.010 122.010 126.770 -4.760 RESID 381 (F): C 172.770 172.770 174.844 -2.074 RESID 381 (F): CA 55.060 55.060 56.172 -1.112 RESID 381 (F): CB 42.870 42.870 40.664 2.206 RESID 381 (F): H 8.710 8.710 9.314 -0.604 RESID 382 (F): N 119.140 119.140 123.744 -4.604 RESID 382 (F): C 173.300 173.300 174.317 -1.017 RESID 382 (F): CA 56.280 56.280 57.481 -1.201 RESID 382 (F): CB 40.680 40.680 42.812 -2.132 RESID 382 (F): H 8.780 8.780 9.565 -0.785 RESID 383 (K): N 121.980 121.980 124.151 -2.171 RESID 383 (K): C 173.400 173.400 176.744 -3.344 RESID 383 (K): CA 56.600 56.600 55.823 0.777 RESID 383 (K): CB 33.860 33.860 34.547 -0.687 RESID 384 (G): N 121.230 121.230 117.966 3.264 RESID 384 (G): C 170.470 170.470 173.500 -3.030 RESID 384 (G): CA 46.330 46.330 46.862 -0.532 RESID 384 (G): H 9.090 9.090 9.866 -0.776 RESID 385 (D): N 123.940 123.940 124.058 -0.118 RESID 385 (D): C 172.720 172.720 175.634 -2.914 RESID 385 (D): CA 52.120 52.120 53.763 -1.643 RESID 385 (D): CB 37.900 37.900 41.646 -3.746 RESID 386 (K): N 118.020 118.020 119.536 -1.516 RESID 386 (K): C 172.130 172.130 174.838 -2.708 RESID 386 (K): CA 53.240 53.240 54.602 -1.362 RESID 386 (K): CB 36.030 36.030 34.919 1.111 RESID 387 (H): N 112.460 112.460 116.954 -4.494 RESID 387 (H): C 169.230 169.230 173.247 -4.017 RESID 387 (H): CA 53.270 53.270 54.017 -0.747 RESID 387 (H): CB 30.880 30.880 32.187 -1.307 RESID 387 (H): H 8.180 8.180 8.503 -0.323 RESID 388 (W): N 121.170 121.170 121.631 -0.461 RESID 388 (W): C 170.610 170.610 174.588 -3.978 RESID 388 (W): CA 58.100 58.100 55.948 2.152 RESID 388 (W): CB 34.210 34.210 32.214 1.996 RESID 388 (W): H 9.160 9.160 9.341 -0.181 RESID 389 (V): CA 59.630 59.630 60.896 -1.266 RESID 389 (V): CB 31.780 31.780 31.608 0.172 RESID 391 (D): N 121.310 121.310 125.515 -4.205 RESID 391 (D): C 173.460 173.460 176.249 -2.789 RESID 391 (D): CA 51.080 51.080 53.268 -2.188 RESID 391 (D): CB 39.890 39.890 41.048 -1.158 RESID 392 (E): N 124.540 124.540 124.844 -0.304 RESID 392 (E): CA 58.220 58.220 59.352 -1.132 RESID 394 (S): N 116.210 116.210 115.463 0.747 RESID 394 (S): C 170.920 170.920 172.886 -1.966 RESID 394 (S): CA 56.680 56.680 57.164 -0.484 RESID 394 (S): CB 62.780 62.780 65.291 -2.511 RESID 394 (S): H 8.210 8.210 7.888 0.322 RESID 395 (L): N 133.510 133.510 125.000 8.510 RESID 395 (L): C 173.970 173.970 176.048 -2.078 RESID 395 (L): CA 54.170 54.170 53.598 0.572 RESID 395 (L): CB 39.540 39.540 42.529 -2.989 RESID 395 (L): H 8.640 8.640 8.446 0.194 RESID 396 (E): N 130.330 130.330 126.767 3.563 RESID 396 (E): C 171.360 171.360 174.718 -3.358 RESID 396 (E): CA 54.100 54.100 54.494 -0.394 RESID 396 (E): CB 28.120 28.120 29.481 -1.361 RESID 398 (G): N 109.700 109.700 108.542 1.158 RESID 398 (G): CA 44.040 44.040 44.969 -0.929 RESID 398 (G): H 8.540 8.540 8.582 -0.042 RESID 399 (Y): N 117.160 117.160 120.046 -2.886 RESID 399 (Y): C 170.500 170.500 174.088 -3.588 RESID 399 (Y): CA 55.970 55.970 55.088 0.882 RESID 399 (Y): CB 36.750 36.750 38.848 -2.098 RESID 399 (Y): H 7.290 7.290 7.328 -0.038 RESID 401 (K): N 116.010 116.010 118.275 -2.265 RESID 401 (K): C 173.160 173.160 175.124 -1.964 RESID 401 (K): CA 53.050 53.050 54.261 -1.211 RESID 401 (K): CB 36.600 36.600 36.861 -0.261 RESID 402 (H): N 125.670 125.670 118.050 7.620 RESID 402 (H): C 175.960 175.960 177.443 -1.483 RESID 402 (H): CA 56.810 56.810 56.977 -0.167 RESID 402 (H): CB 29.700 29.700 30.132 -0.432 RESID 402 (H): H 9.090 9.090 8.113 0.977 RESID 403 (I): N 125.460 125.460 121.998 3.462 RESID 403 (I): C 175.500 175.500 177.066 -1.566 RESID 403 (I): CA 64.820 64.820 65.570 -0.750 RESID 403 (I): CB 36.370 36.370 37.442 -1.072 RESID 403 (I): H 8.360 8.360 8.243 0.117 RESID 405 (E): N 115.940 115.940 118.195 -2.255 RESID 405 (E): C 175.530 175.530 177.595 -2.065 RESID 405 (E): CA 55.550 55.550 58.095 -2.545 RESID 405 (E): CB 27.770 27.770 30.293 -2.523 RESID 406 (L): N 122.370 122.370 119.616 2.754 RESID 406 (L): C 173.990 173.990 176.958 -2.968 RESID 406 (L): CA 56.460 56.460 55.329 1.131 RESID 406 (L): CB 40.450 40.450 43.391 -2.941 RESID 406 (L): H 7.790 7.790 7.366 0.424 RESID 407 (G): N 100.420 100.420 105.381 -4.961 RESID 407 (G): C 168.370 168.370 172.338 -3.968 RESID 407 (G): CA 43.710 43.710 44.672 -0.962 RESID 407 (G): H 6.570 6.570 7.295 -0.725 RESID 408 (R): N 119.880 119.880 125.125 -5.245 RESID 408 (R): C 174.320 174.320 176.551 -2.231 RESID 408 (R): CA 55.360 55.360 54.244 1.116 RESID 408 (R): CB 30.230 30.230 29.736 0.494 RESID 409 (G): N 110.180 110.180 112.631 -2.451 RESID 409 (G): C 171.480 171.480 173.836 -2.356 RESID 409 (G): CA 44.660 44.660 44.529 0.131 RESID 409 (G): H 8.470 8.470 8.192 0.278 RESID 410 (L): N 120.260 120.260 122.363 -2.103 RESID 410 (L): C 171.460 171.460 174.644 -3.184 RESID 410 (L): CA 51.350 51.350 52.569 -1.219 RESID 410 (L): CB 39.050 39.050 41.508 -2.458 RESID 410 (L): H 7.370 7.370 7.212 0.158 RESID 412 (T): N 107.350 107.350 112.025 -4.675 RESID 412 (T): C 171.370 171.370 174.577 -3.207 RESID 412 (T): CA 60.430 60.430 62.753 -2.323 RESID 412 (T): CB 68.450 68.450 68.701 -0.251 RESID 412 (T): H 8.020 8.020 8.464 -0.444 RESID 413 (D): N 119.010 119.010 120.771 -1.761 RESID 413 (D): C 171.650 171.650 176.379 -4.729 RESID 413 (D): CA 53.640 53.640 55.190 -1.550 RESID 413 (D): CB 39.170 39.170 41.439 -2.269 RESID 414 (K): N 116.840 116.840 117.313 -0.473 RESID 414 (K): C 169.410 169.410 174.511 -5.101 RESID 414 (K): CA 54.200 54.200 55.814 -1.614 RESID 414 (K): CB 31.610 31.610 35.120 -3.510 RESID 415 (I): N 118.470 118.470 119.778 -1.308 RESID 415 (I): C 172.080 172.080 175.381 -3.301 RESID 415 (I): CA 58.060 58.060 59.199 -1.139 RESID 415 (I): CB 38.030 38.030 39.273 -1.243 RESID 415 (I): H 8.990 8.990 8.739 0.251 RESID 416 (D): N 122.450 122.450 124.657 -2.207 RESID 416 (D): C 172.090 172.090 175.749 -3.659 RESID 416 (D): CA 56.180 56.180 56.506 -0.326 RESID 416 (D): CB 40.360 40.360 43.428 -3.068 RESID 417 (A): N 113.150 113.150 119.936 -6.786 RESID 417 (A): C 171.870 171.870 174.800 -2.930 RESID 417 (A): CA 50.320 50.320 51.974 -1.654 RESID 417 (A): CB 19.100 19.100 22.566 -3.466 RESID 417 (A): H 7.370 7.370 7.662 -0.292 RESID 418 (A): N 124.680 124.680 122.671 2.009 RESID 418 (A): C 171.250 171.250 175.228 -3.978 RESID 418 (A): CA 49.990 49.990 50.582 -0.592 RESID 418 (A): CB 21.570 21.570 21.067 0.503 RESID 418 (A): H 8.000 8.000 8.496 -0.496 RESID 419 (L): N 123.840 123.840 124.525 -0.685 RESID 419 (L): C 171.530 171.530 174.411 -2.881 RESID 419 (L): CA 52.160 52.160 53.832 -1.672 RESID 419 (L): CB 44.410 44.410 45.952 -1.542 RESID 419 (L): H 8.770 8.770 8.903 -0.133 RESID 420 (F): N 128.490 128.490 128.263 0.227 RESID 420 (F): C 171.110 171.110 174.892 -3.782 RESID 420 (F): CA 57.140 57.140 56.402 0.738 RESID 420 (F): CB 38.020 38.020 40.014 -1.994 RESID 420 (F): H 8.970 8.970 8.699 0.271 RESID 421 (W): N 134.400 134.400 131.972 2.428 RESID 421 (W): C 170.620 170.620 175.684 -5.064 RESID 421 (W): CA 54.450 54.450 56.937 -2.487 RESID 421 (W): CB 27.920 27.920 29.022 -1.102 RESID 421 (W): H 8.980 8.980 9.302 -0.322 RESID 422 (M): N 124.640 124.640 125.452 -0.812 RESID 422 (M): C 171.890 171.890 174.970 -3.080 RESID 422 (M): CA 58.440 58.440 60.280 -1.840 RESID 422 (M): CB 29.010 29.010 29.871 -0.861 RESID 422 (M): H 6.990 6.990 7.735 -0.745 RESID 424 (N): N 108.180 108.180 113.655 -5.475 RESID 424 (N): C 173.660 173.660 176.459 -2.799 RESID 424 (N): CA 50.510 50.510 52.861 -2.351 RESID 424 (N): CB 38.140 38.140 39.448 -1.308 RESID 424 (N): H 6.970 6.970 7.956 -0.986 RESID 425 (G): N 109.250 109.250 109.731 -0.481 RESID 425 (G): C 171.710 171.710 173.937 -2.227 RESID 425 (G): CA 45.650 45.650 45.668 -0.018 RESID 425 (G): H 8.190 8.190 8.610 -0.420 RESID 426 (K): N 121.410 121.410 120.058 1.352 RESID 426 (K): C 170.680 170.680 175.143 -4.463 RESID 426 (K): CA 53.910 53.910 54.226 -0.316 RESID 426 (K): CB 32.100 32.100 35.788 -3.688 RESID 427 (T): N 115.760 115.760 117.773 -2.013 RESID 427 (T): C 170.690 170.690 173.653 -2.963 RESID 427 (T): CA 60.170 60.170 61.930 -1.760 RESID 427 (T): CB 69.720 69.720 69.506 0.214 RESID 427 (T): H 7.970 7.970 8.485 -0.515 RESID 428 (Y): N 124.420 124.420 125.277 -0.857 RESID 428 (Y): C 171.450 171.450 174.445 -2.995 RESID 428 (Y): CA 54.820 54.820 56.460 -1.640 RESID 428 (Y): CB 39.570 39.570 39.824 -0.254 RESID 428 (Y): H 9.400 9.400 9.326 0.074 RESID 429 (F): N 119.010 119.010 123.060 -4.050 RESID 429 (F): C 172.380 172.380 174.651 -2.271 RESID 429 (F): CA 53.640 53.640 56.889 -3.249 RESID 429 (F): CB 40.240 40.240 40.776 -0.536 RESID 429 (F): H 8.550 8.550 9.201 -0.651 RESID 430 (F): N 122.000 122.000 124.389 -2.389 RESID 430 (F): C 172.420 172.420 174.208 -1.788 RESID 430 (F): CA 56.280 56.280 57.209 -0.929 RESID 430 (F): CB 39.400 39.400 40.999 -1.599 RESID 430 (F): H 9.260 9.260 9.446 -0.186 RESID 431 (R): N 123.290 123.290 123.971 -0.681 RESID 431 (R): C 173.080 173.080 176.519 -3.439 RESID 431 (R): CA 53.920 53.920 54.599 -0.679 RESID 431 (R): CB 30.370 30.370 31.812 -1.442 RESID 432 (G): N 121.860 121.860 118.174 3.686 RESID 432 (G): C 171.980 171.980 173.901 -1.921 RESID 432 (G): CA 46.490 46.490 46.962 -0.472 RESID 432 (G): H 9.930 9.930 10.028 -0.098 RESID 433 (N): N 127.000 127.000 123.035 3.965 RESID 433 (N): C 172.050 172.050 174.694 -2.644 RESID 433 (N): CA 50.730 50.730 53.034 -2.304 RESID 433 (N): CB 36.350 36.350 39.289 -2.939 RESID 433 (N): H 8.440 8.440 8.520 -0.080 RESID 434 (K): N 119.690 119.690 120.860 -1.170 RESID 434 (K): C 172.350 172.350 174.280 -1.930 RESID 434 (K): CA 53.660 53.660 55.126 -1.466 RESID 434 (K): CB 36.440 36.440 36.414 0.026 RESID 435 (Y): N 116.080 116.080 118.421 -2.341 RESID 435 (Y): C 169.690 169.690 173.602 -3.912 RESID 435 (Y): CA 54.850 54.850 55.617 -0.768 RESID 435 (Y): CB 41.040 41.040 41.684 -0.644 RESID 435 (Y): H 8.840 8.840 8.839 0.001 RESID 436 (Y): N 118.380 118.380 120.538 -2.158 RESID 436 (Y): C 170.720 170.720 174.543 -3.823 RESID 436 (Y): CA 56.300 56.300 56.439 -0.139 RESID 436 (Y): CB 39.600 39.600 42.936 -3.336 RESID 436 (Y): H 9.200 9.200 9.485 -0.285 RESID 437 (R): N 124.500 124.500 124.169 0.331 RESID 437 (R): C 169.600 169.600 174.634 -5.034 RESID 437 (R): CA 54.200 54.200 54.593 -0.393 RESID 437 (R): CB 29.870 29.870 31.041 -1.171 RESID 438 (F): N 130.100 130.100 128.278 1.822 RESID 438 (F): C 169.500 169.500 173.051 -3.551 RESID 438 (F): CA 56.250 56.250 56.040 0.210 RESID 438 (F): CB 41.900 41.900 41.364 0.536 RESID 438 (F): H 9.480 9.480 9.339 0.141 RESID 439 (N): N 125.960 125.960 126.310 -0.350 RESID 439 (N): C 172.650 172.650 175.345 -2.695 RESID 439 (N): CA 50.680 50.680 51.582 -0.902 RESID 439 (N): CB 37.910 37.910 39.292 -1.382 RESID 439 (N): H 7.610 7.610 8.619 -1.009 RESID 440 (E): N 125.770 125.770 126.093 -0.323 RESID 440 (E): C 175.540 175.540 177.822 -2.282 RESID 440 (E): CA 57.760 57.760 59.631 -1.871 RESID 440 (E): CB 28.320 28.320 29.454 -1.134 RESID 441 (E): N 119.290 119.290 118.161 1.129 RESID 441 (E): C 175.520 175.520 178.448 -2.928 RESID 441 (E): CA 58.290 58.290 58.336 -0.046 RESID 441 (E): CB 27.540 27.540 29.466 -1.926 RESID 442 (L): N 117.230 117.230 116.680 0.550 RESID 442 (L): C 173.760 173.760 177.207 -3.447 RESID 442 (L): CA 53.190 53.190 55.203 -2.013 RESID 442 (L): CB 40.410 40.410 42.568 -2.158 RESID 442 (L): H 7.240 7.240 8.108 -0.868 RESID 443 (R): N 115.940 115.940 114.030 1.910 RESID 443 (R): C 172.310 172.310 174.940 -2.630 RESID 443 (R): CA 55.520 55.520 57.068 -1.548 RESID 443 (R): CB 24.640 24.640 27.610 -2.970 RESID 444 (A): N 118.710 118.710 118.641 0.069 RESID 444 (A): C 173.970 173.970 175.528 -1.558 RESID 444 (A): CA 50.190 50.190 51.127 -0.938 RESID 444 (A): CB 20.880 20.880 22.901 -2.021 RESID 444 (A): H 6.940 6.940 7.417 -0.477 RESID 445 (V): N 124.050 124.050 118.813 5.237 RESID 445 (V): C 172.770 172.770 176.166 -3.396 RESID 445 (V): CA 61.800 61.800 61.632 0.168 RESID 445 (V): CB 31.490 31.490 32.325 -0.835 RESID 445 (V): H 8.190 8.190 8.217 -0.027 RESID 446 (D): N 128.650 128.650 125.997 2.653 RESID 446 (D): C 174.230 174.230 175.897 -1.667 RESID 446 (D): CA 54.170 54.170 54.185 -0.015 RESID 446 (D): CB 40.640 40.640 42.030 -1.390 RESID 447 (S): N 115.550 115.550 115.413 0.137 RESID 447 (S): CA 59.650 59.650 58.725 0.925 RESID 447 (S): CB 62.220 62.220 63.987 -1.767 RESID 447 (S): H 8.400 8.400 8.110 0.290 RESID 448 (E): N 116.070 116.070 116.724 -0.654 RESID 448 (E): C 171.320 171.320 174.327 -3.007 RESID 448 (E): CA 56.740 56.740 57.451 -0.711 RESID 448 (E): CB 25.820 25.820 28.664 -2.844 RESID 449 (Y): N 116.070 116.070 118.251 -2.181 RESID 449 (Y): C 170.400 170.400 173.803 -3.403 RESID 449 (Y): CA 55.960 55.960 55.180 0.780 RESID 449 (Y): CB 36.930 36.930 39.663 -2.733 RESID 449 (Y): H 7.450 7.450 7.771 -0.321 RESID 451 (K): N 118.500 118.500 117.961 0.539 RESID 451 (K): C 171.490 171.490 175.108 -3.618 RESID 451 (K): CA 53.420 53.420 54.317 -0.897 RESID 451 (K): CB 35.480 35.480 34.951 0.529 RESID 452 (N): N 120.060 120.060 119.168 0.892 RESID 452 (N): C 173.910 173.910 176.993 -3.083 RESID 452 (N): CA 52.780 52.780 53.075 -0.296 RESID 452 (N): CB 38.880 38.880 38.645 0.235 RESID 452 (N): H 8.480 8.480 8.360 0.120 RESID 453 (I): N 124.000 124.000 126.695 -2.695 RESID 453 (I): C 173.170 173.170 176.596 -3.426 RESID 453 (I): CA 63.060 63.060 63.408 -0.348 RESID 453 (I): CB 38.930 38.930 38.334 0.596 RESID 453 (I): H 8.390 8.390 9.212 -0.822 RESID 454 (K): N 123.470 123.470 119.410 4.060 RESID 454 (K): C 174.400 174.400 177.391 -2.991 RESID 454 (K): CA 57.370 57.370 58.369 -0.999 RESID 454 (K): CB 30.070 30.070 31.978 -1.908 RESID 455 (V): N 118.870 118.870 116.386 2.484 RESID 455 (V): CA 64.620 64.620 64.812 -0.192 RESID 455 (V): CB 31.280 31.280 31.467 -0.187 RESID 455 (V): H 7.440 7.440 7.369 0.071 RESID 458 (G): N 113.440 113.440 112.791 0.649 RESID 458 (G): C 171.660 171.660 174.366 -2.706 RESID 458 (G): CA 43.320 43.320 44.792 -1.472 RESID 458 (G): H 8.570 8.570 8.366 0.204 RESID 459 (I): N 125.290 125.290 124.242 1.048 RESID 459 (I): C 171.640 171.640 174.258 -2.618 RESID 459 (I): CA 50.850 50.850 57.202 -6.352 RESID 459 (I): CB 40.940 40.940 37.283 3.656 RESID 459 (I): H 7.920 7.920 7.899 0.021 RESID 461 (E): N 112.780 112.780 120.806 -8.026 RESID 461 (E): C 173.420 173.420 176.200 -2.780 RESID 461 (E): CA 54.490 54.490 57.154 -2.664 RESID 461 (E): CB 28.310 28.310 29.718 -1.408 RESID 462 (S): N 112.080 112.080 116.036 -3.956 RESID 462 (S): C 173.440 173.440 172.421 1.019 RESID 462 (S): CA 57.140 57.140 58.729 -1.589 RESID 462 (S): CB 61.250 61.250 61.813 -0.563 RESID 462 (S): H 8.430 8.430 8.690 -0.260 RESID 464 (R): N 112.600 112.600 117.433 -4.833 RESID 464 (R): C 175.580 175.580 175.344 0.236 RESID 464 (R): CA 53.890 53.890 55.499 -1.609 RESID 464 (R): CB 30.160 30.160 33.451 -3.291 RESID 465 (G): N 107.330 107.330 106.307 1.023 RESID 465 (G): C 169.370 169.370 171.879 -2.509 RESID 465 (G): CA 44.460 44.460 45.970 -1.510 RESID 465 (G): H 7.830 7.830 7.749 0.081 RESID 466 (S): N 118.470 118.470 117.091 1.379 RESID 466 (S): C 170.800 170.800 173.168 -2.368 RESID 466 (S): CA 55.030 55.030 57.158 -2.128 RESID 466 (S): CB 63.420 63.420 64.166 -0.746 RESID 466 (S): H 9.370 9.370 8.569 0.801 RESID 467 (F): N 119.370 119.370 120.397 -1.027 RESID 467 (F): C 170.940 170.940 174.003 -3.063 RESID 467 (F): CA 54.910 54.910 56.061 -1.151 RESID 467 (F): CB 38.560 38.560 42.022 -3.462 RESID 467 (F): H 8.050 8.050 8.666 -0.616 RESID 468 (M): N 121.000 121.000 122.627 -1.627 RESID 468 (M): C 174.340 174.340 176.233 -1.893 RESID 468 (M): CA 54.890 54.890 54.996 -0.106 RESID 468 (M): CB 33.420 33.420 34.485 -1.065 RESID 468 (M): H 9.290 9.290 8.769 0.521 RESID 469 (G): N 109.250 109.250 110.944 -1.694 RESID 469 (G): C 172.270 172.270 175.908 -3.638 RESID 469 (G): CA 44.080 44.080 44.695 -0.615 RESID 469 (G): H 8.890 8.890 8.946 -0.056 RESID 471 (D): N 119.270 119.270 118.825 0.445 RESID 471 (D): C 173.540 173.540 175.913 -2.373 RESID 471 (D): CA 52.330 52.330 54.221 -1.891 RESID 471 (D): CB 40.220 40.220 40.813 -0.593 RESID 473 (V): N 123.700 123.700 114.677 9.023 RESID 473 (V): C 172.150 172.150 175.220 -3.070 RESID 473 (V): CA 64.390 64.390 64.316 0.074 RESID 473 (V): CB 30.340 30.340 33.108 -2.768 RESID 473 (V): H 8.160 8.160 8.086 0.074 RESID 474 (F): N 115.610 115.610 117.891 -2.281 RESID 474 (F): C 173.070 173.070 174.018 -0.948 RESID 474 (F): CA 55.170 55.170 56.418 -1.248 RESID 474 (F): CB 41.090 41.090 41.877 -0.787 RESID 474 (F): H 7.700 7.700 8.752 -1.052 RESID 475 (T): N 119.160 119.160 118.727 0.433 RESID 475 (T): C 169.600 169.600 172.790 -3.190 RESID 475 (T): CA 61.740 61.740 61.338 0.402 RESID 475 (T): CB 69.930 69.930 70.639 -0.709 RESID 475 (T): H 9.230 9.230 9.147 0.083 RESID 476 (Y): N 124.650 124.650 123.350 1.300 RESID 476 (Y): C 171.710 171.710 174.636 -2.926 RESID 476 (Y): CA 55.920 55.920 55.839 0.081 RESID 476 (Y): CB 39.570 39.570 39.694 -0.124 RESID 476 (Y): H 9.090 9.090 9.084 0.006 RESID 477 (F): N 116.510 116.510 122.577 -6.067 RESID 477 (F): C 172.140 172.140 174.569 -2.429 RESID 477 (F): CA 55.440 55.440 56.792 -1.353 RESID 477 (F): CB 41.910 41.910 42.834 -0.924 RESID 477 (F): H 8.560 8.560 9.468 -0.908 RESID 478 (Y): N 121.900 121.900 124.773 -2.873 RESID 478 (Y): C 171.560 171.560 173.540 -1.980 RESID 478 (Y): CA 55.640 55.640 57.049 -1.409 RESID 478 (Y): CB 41.640 41.640 42.548 -0.909 RESID 478 (Y): H 8.900 8.900 9.361 -0.461 RESID 479 (K): N 127.120 127.120 127.896 -0.776 RESID 479 (K): C 174.000 174.000 175.443 -1.443 RESID 479 (K): CA 57.780 57.780 56.018 1.762 RESID 479 (K): CB 34.960 34.960 35.032 -0.072 RESID 482 (K): N 123.810 123.810 117.313 6.497 RESID 482 (K): C 170.590 170.590 174.408 -3.818 RESID 482 (K): CA 54.310 54.310 54.826 -0.516 RESID 482 (K): CB 35.710 35.710 36.237 -0.527 RESID 483 (Y): N 113.720 113.720 117.646 -3.926 RESID 483 (Y): C 169.810 169.810 173.422 -3.612 RESID 483 (Y): CA 54.790 54.790 55.202 -0.412 RESID 483 (Y): CB 41.920 41.920 41.576 0.344 RESID 483 (Y): H 8.390 8.390 8.731 -0.341 RESID 484 (W): N 120.770 120.770 123.043 -2.273 RESID 484 (W): C 170.690 170.690 175.220 -4.530 RESID 484 (W): CA 57.990 57.990 56.073 1.917 RESID 484 (W): CB 33.890 33.890 33.536 0.354 RESID 484 (W): H 9.390 9.390 9.496 -0.106 RESID 486 (F): N 130.520 130.520 128.043 2.477 RESID 486 (F): C 170.400 170.400 173.249 -2.849 RESID 486 (F): CA 57.120 57.120 56.262 0.858 RESID 486 (F): CB 40.990 40.990 41.874 -0.884 RESID 486 (F): H 9.770 9.770 9.458 0.312 RESID 487 (N): N 127.350 127.350 125.978 1.372 RESID 487 (N): C 171.720 171.720 175.530 -3.810 RESID 487 (N): CA 51.960 51.960 51.907 0.053 RESID 487 (N): CB 38.330 38.330 39.311 -0.981 RESID 487 (N): H 7.990 7.990 8.164 -0.174 RESID 488 (N): N 125.310 125.310 125.470 -0.160 RESID 488 (N): C 172.670 172.670 176.423 -3.753 RESID 488 (N): CA 54.580 54.580 55.425 -0.845 RESID 488 (N): CB 37.510 37.510 38.278 -0.768 RESID 488 (N): H 8.790 8.790 8.749 0.041 RESID 489 (Q): N 118.250 118.250 118.113 0.137 RESID 489 (Q): C 174.930 174.930 177.090 -2.160 RESID 489 (Q): CA 56.590 56.590 57.620 -1.030 RESID 489 (Q): CB 26.950 26.950 29.143 -2.193 RESID 489 (Q): H 8.350 8.350 8.372 -0.022 RESID 490 (K): N 117.080 117.080 117.167 -0.087 RESID 490 (K): C 172.560 172.560 176.882 -4.322 RESID 490 (K): CA 55.200 55.200 56.112 -0.912 RESID 490 (K): CB 32.190 32.190 33.422 -1.232 RESID 491 (L): N 116.330 116.330 119.251 -2.921 RESID 491 (L): C 172.100 172.100 174.508 -2.408 RESID 491 (L): CA 54.410 54.410 55.792 -1.383 RESID 491 (L): CB 36.110 36.110 40.778 -4.668 RESID 491 (L): H 7.720 7.720 8.038 -0.318 RESID 492 (K): N 112.210 112.210 116.916 -4.706 RESID 492 (K): C 174.000 174.000 174.722 -0.722 RESID 492 (K): CA 53.920 53.920 54.837 -0.916 RESID 492 (K): CB 35.050 35.050 36.677 -1.627 RESID 493 (V): N 124.290 124.290 124.014 0.276 RESID 493 (V): C 172.770 172.770 176.144 -3.374 RESID 493 (V): CA 62.620 62.620 62.029 0.591 RESID 493 (V): CB 31.040 31.040 32.064 -1.024 RESID 493 (V): H 8.140 8.140 8.777 -0.637 RESID 494 (E): N 127.400 127.400 126.289 1.111 RESID 494 (E): C 171.240 171.240 175.045 -3.805 RESID 494 (E): CA 53.900 53.900 54.875 -0.975 RESID 494 (E): CB 29.460 29.460 29.664 -0.204 RESID 496 (G): N 110.170 110.170 111.350 -1.180 RESID 496 (G): C 170.340 170.340 173.176 -2.836 RESID 496 (G): CA 43.790 43.790 44.926 -1.136 RESID 496 (G): H 8.380 8.380 8.688 -0.308 RESID 497 (Y): N 116.700 116.700 120.086 -3.386 RESID 497 (Y): C 170.680 170.680 174.095 -3.415 RESID 497 (Y): CA 55.880 55.880 55.024 0.856 RESID 497 (Y): CB 37.070 37.070 39.111 -2.041 RESID 497 (Y): H 7.100 7.100 7.841 -0.741 RESID 499 (K): N 118.550 118.550 117.762 0.788 RESID 499 (K): C 172.160 172.160 175.205 -3.045 RESID 499 (K): CA 53.450 53.450 54.361 -0.911 RESID 499 (K): CB 35.360 35.360 36.316 -0.955 RESID 501 (A): N 132.310 132.310 131.432 0.878 RESID 501 (A): C 176.620 176.620 178.974 -2.354 RESID 501 (A): CA 52.770 52.770 54.992 -2.222 RESID 501 (A): CB 16.730 16.730 18.827 -2.097 RESID 501 (A): H 8.910 8.910 9.095 -0.185 RESID 502 (L): N 116.370 116.370 118.408 -2.038 RESID 502 (L): C 174.590 174.590 178.887 -4.297 RESID 502 (L): CA 56.520 56.520 57.724 -1.204 RESID 502 (L): CB 38.500 38.500 41.663 -3.163 RESID 502 (L): H 7.090 7.090 7.836 -0.746 RESID 503 (R): N 117.390 117.390 119.930 -2.540 RESID 503 (R): C 175.440 175.440 177.826 -2.386 RESID 503 (R): CA 56.350 56.350 58.870 -2.520 RESID 503 (R): CB 29.270 29.270 29.995 -0.726 RESID 504 (D): N 115.000 115.000 117.736 -2.736 RESID 504 (D): C 174.190 174.190 177.438 -3.248 RESID 504 (D): CA 55.030 55.030 57.096 -2.066 RESID 504 (D): CB 38.490 38.490 41.295 -2.805 RESID 505 (W): N 116.270 116.270 119.030 -2.760 RESID 505 (W): C 174.200 174.200 178.022 -3.822 RESID 505 (W): CA 53.970 53.970 58.548 -4.578 RESID 505 (W): CB 29.670 29.670 29.755 -0.085 RESID 505 (W): H 7.620 7.620 7.690 -0.070 RESID 506 (M): N 109.460 109.460 114.353 -4.893 RESID 506 (M): C 172.980 172.980 177.986 -5.006 RESID 506 (M): CA 52.640 52.640 55.811 -3.171 RESID 506 (M): CB 29.630 29.630 32.894 -3.264 RESID 506 (M): H 6.430 6.430 7.849 -1.419 RESID 507 (G): N 106.190 106.190 104.542 1.648 RESID 507 (G): C 173.360 173.360 174.101 -0.741 RESID 507 (G): CA 45.630 45.630 44.663 0.967 RESID 507 (G): H 7.870 7.870 8.354 -0.484 RESID 508 (C): N 119.500 119.500 120.123 -0.623 RESID 508 (C): C 170.150 170.150 173.185 -3.035 RESID 508 (C): CA 53.990 53.990 56.604 -2.614 RESID 508 (C): CB 39.270 39.270 27.615 11.655 RESID 508 (C): H 7.790 7.790 8.235 -0.445 N HA C CA CB H RESID 320 (D): -2.398 ----- -1.383 -1.558 -2.554 ----- RESID 321 (G): -3.537 ----- -2.448 0.089 ----- -0.382 RESID 322 (N): -1.016 ----- -2.497 -1.313 -3.385 1.365 RESID 323 (F): -6.040 ----- -1.469 -1.768 -4.060 -2.004 RESID 324 (D): 2.741 ----- -2.839 0.172 -1.569 ----- RESID 325 (T): -5.057 ----- -3.463 -1.508 -5.614 -0.378 RESID 326 (V): -0.509 ----- -3.352 -0.263 0.657 -0.769 RESID 327 (A): -1.067 ----- -2.715 -1.115 -0.405 0.640 RESID 328 (M): 1.653 ----- -2.617 -2.238 ----- -0.762 RESID 329 (L): -0.201 ----- -3.989 -1.703 -3.823 -0.364 RESID 330 (R): 5.668 ----- -2.428 -1.988 ----- ----- RESID 331 (G): 0.361 ----- -3.528 -0.466 ----- -0.231 RESID 332 (E): -0.515 ----- -4.296 -1.399 0.275 ----- RESID 333 (M): -0.452 ----- -2.945 -0.433 -0.660 -0.441 RESID 334 (F): 0.063 ----- -2.841 -1.668 1.472 0.189 RESID 335 (V): -0.822 ----- -2.754 -0.911 0.871 -0.161 RESID 336 (F): -3.991 ----- -0.975 -0.490 -1.336 -1.216 RESID 337 (K): 1.129 ----- -5.343 0.492 0.517 ----- RESID 338 (E): 6.164 ----- -1.931 -1.704 -3.299 ----- RESID 339 (R): 3.915 ----- -3.211 -0.116 -2.530 ----- RESID 340 (W): 2.662 ----- -3.039 -0.056 -1.897 0.280 RESID 341 (F): 0.406 ----- -3.719 -0.807 -0.385 0.454 RESID 342 (W): -4.341 ----- -3.626 0.002 -0.675 -0.034 RESID 344 (V): -2.297 ----- -3.921 -2.177 2.656 -0.329 RESID 345 (R): -4.607 ----- -2.329 0.682 3.261 ----- RESID 346 (N): 0.975 ----- ----- -0.327 ----- 0.851 RESID 347 (N): 0.983 ----- -2.675 -2.994 -1.554 0.055 RESID 348 (Q): -1.008 ----- -2.213 -1.913 -2.371 -0.753 RESID 349 (V): 1.711 ----- -1.589 0.223 -1.425 -0.022 RESID 350 (M): 3.053 ----- -3.232 0.556 -1.732 -0.489 RESID 351 (D): 1.509 ----- -2.472 0.033 -1.644 ----- RESID 352 (G): -1.638 ----- -3.993 -1.221 ----- 0.115 RESID 353 (Y): -4.916 ----- -3.805 1.275 -2.159 -0.177 RESID 355 (M): -2.748 ----- -3.755 -0.119 -1.122 0.243 RESID 357 (I): 3.130 ----- -2.107 -0.809 0.983 0.337 RESID 358 (G): -0.975 ----- -2.927 -1.591 ----- 0.188 RESID 359 (Q): -3.736 ----- -3.959 -2.396 -0.946 -0.470 RESID 362 (R): -0.403 ----- -2.459 0.822 -0.820 ----- RESID 363 (G): 1.084 ----- -0.380 -1.251 ----- 0.490 RESID 364 (L): -2.321 ----- ----- 3.826 -2.550 -0.096 RESID 366 (A): -6.263 ----- -2.405 -1.660 -1.117 -1.018 RESID 367 (S): -0.894 ----- -0.895 -2.781 -1.877 -0.372 RESID 368 (I): -0.240 ----- -2.374 1.088 -1.335 -0.174 RESID 369 (N): -4.832 ----- ----- -0.767 -1.363 0.161 RESID 370 (T): -0.925 ----- -4.299 0.118 -5.258 -0.309 RESID 371 (A): 2.590 ----- -1.843 -1.744 0.609 0.159 RESID 372 (Y): 0.172 ----- -5.070 -1.103 -0.746 1.056 RESID 373 (E): 0.869 ----- -3.520 -1.865 -1.221 ----- RESID 374 (R): -0.162 ----- -2.370 -0.398 -2.069 ----- RESID 375 (K): 1.945 ----- -3.013 -0.153 -2.013 ----- RESID 376 (D): -0.722 ----- -2.803 -1.112 -1.956 ----- RESID 377 (G): 0.879 ----- -2.667 -1.644 ----- 0.198 RESID 378 (K): -0.949 ----- -2.885 0.812 -3.750 ----- RESID 379 (F): 0.083 ----- -2.857 -4.111 -0.196 -0.094 RESID 380 (V): -0.062 ----- -3.024 -1.798 -0.514 0.504 RESID 381 (F): -4.760 ----- -2.074 -1.112 2.206 -0.604 RESID 382 (F): -4.604 ----- -1.017 -1.201 -2.132 -0.785 RESID 383 (K): -2.171 ----- -3.344 0.777 -0.687 ----- RESID 384 (G): 3.264 ----- -3.030 -0.532 ----- -0.776 RESID 385 (D): -0.118 ----- -2.914 -1.643 -3.746 ----- RESID 386 (K): -1.516 ----- -2.708 -1.362 1.111 ----- RESID 387 (H): -4.494 ----- -4.017 -0.747 -1.307 -0.323 RESID 388 (W): -0.461 ----- -3.978 2.152 1.996 -0.181 RESID 389 (V): ----- ----- ----- -1.266 0.172 ----- RESID 391 (D): -4.205 ----- -2.789 -2.188 -1.158 ----- RESID 392 (E): -0.304 ----- ----- -1.132 ----- ----- RESID 394 (S): 0.747 ----- -1.966 -0.484 -2.511 0.322 RESID 395 (L): 8.510 ----- -2.078 0.572 -2.989 0.194 RESID 396 (E): 3.563 ----- -3.358 -0.394 -1.361 ----- RESID 398 (G): 1.158 ----- ----- -0.929 ----- -0.042 RESID 399 (Y): -2.886 ----- -3.588 0.882 -2.098 -0.038 RESID 401 (K): -2.265 ----- -1.964 -1.211 -0.261 ----- RESID 402 (H): 7.620 ----- -1.483 -0.167 -0.432 0.977 RESID 403 (I): 3.462 ----- -1.566 -0.750 -1.072 0.117 RESID 405 (E): -2.255 ----- -2.065 -2.545 -2.523 ----- RESID 406 (L): 2.754 ----- -2.968 1.131 -2.941 0.424 RESID 407 (G): -4.961 ----- -3.968 -0.962 ----- -0.725 RESID 408 (R): -5.245 ----- -2.231 1.116 0.494 ----- RESID 409 (G): -2.451 ----- -2.356 0.131 ----- 0.278 RESID 410 (L): -2.103 ----- -3.184 -1.219 -2.458 0.158 RESID 412 (T): -4.675 ----- -3.207 -2.323 -0.251 -0.444 RESID 413 (D): -1.761 ----- -4.729 -1.550 -2.269 ----- RESID 414 (K): -0.473 ----- -5.101 -1.614 -3.510 ----- RESID 415 (I): -1.308 ----- -3.301 -1.139 -1.243 0.251 RESID 416 (D): -2.207 ----- -3.659 -0.326 -3.068 ----- RESID 417 (A): -6.786 ----- -2.930 -1.654 -3.466 -0.292 RESID 418 (A): 2.009 ----- -3.978 -0.592 0.503 -0.496 RESID 419 (L): -0.685 ----- -2.881 -1.672 -1.542 -0.133 RESID 420 (F): 0.227 ----- -3.782 0.738 -1.994 0.271 RESID 421 (W): 2.428 ----- -5.064 -2.487 -1.102 -0.322 RESID 422 (M): -0.812 ----- -3.080 -1.840 -0.861 -0.745 RESID 424 (N): -5.475 ----- -2.799 -2.351 -1.308 -0.986 RESID 425 (G): -0.481 ----- -2.227 -0.018 ----- -0.420 RESID 426 (K): 1.352 ----- -4.463 -0.316 -3.688 ----- RESID 427 (T): -2.013 ----- -2.963 -1.760 0.214 -0.515 RESID 428 (Y): -0.857 ----- -2.995 -1.640 -0.254 0.074 RESID 429 (F): -4.050 ----- -2.271 -3.249 -0.536 -0.651 RESID 430 (F): -2.389 ----- -1.788 -0.929 -1.599 -0.186 RESID 431 (R): -0.681 ----- -3.439 -0.679 -1.442 ----- RESID 432 (G): 3.686 ----- -1.921 -0.472 ----- -0.098 RESID 433 (N): 3.965 ----- -2.644 -2.304 -2.939 -0.080 RESID 434 (K): -1.170 ----- -1.930 -1.466 0.026 ----- RESID 435 (Y): -2.341 ----- -3.912 -0.768 -0.644 0.001 RESID 436 (Y): -2.158 ----- -3.823 -0.139 -3.336 -0.285 RESID 437 (R): 0.331 ----- -5.034 -0.393 -1.171 ----- RESID 438 (F): 1.822 ----- -3.551 0.210 0.536 0.141 RESID 439 (N): -0.350 ----- -2.695 -0.902 -1.382 -1.009 RESID 440 (E): -0.323 ----- -2.282 -1.871 -1.134 ----- RESID 441 (E): 1.129 ----- -2.928 -0.046 -1.926 ----- RESID 442 (L): 0.550 ----- -3.447 -2.013 -2.158 -0.868 RESID 443 (R): 1.910 ----- -2.630 -1.548 -2.970 ----- RESID 444 (A): 0.069 ----- -1.558 -0.938 -2.021 -0.477 RESID 445 (V): 5.237 ----- -3.396 0.168 -0.835 -0.027 RESID 446 (D): 2.653 ----- -1.667 -0.015 -1.390 ----- RESID 447 (S): 0.137 ----- ----- 0.925 -1.767 0.290 RESID 448 (E): -0.654 ----- -3.007 -0.711 -2.844 ----- RESID 449 (Y): -2.181 ----- -3.403 0.780 -2.733 -0.321 RESID 451 (K): 0.539 ----- -3.618 -0.897 0.529 ----- RESID 452 (N): 0.892 ----- -3.083 -0.296 0.235 0.120 RESID 453 (I): -2.695 ----- -3.426 -0.348 0.596 -0.822 RESID 454 (K): 4.060 ----- -2.991 -0.999 -1.908 ----- RESID 455 (V): 2.484 ----- ----- -0.192 -0.187 0.071 RESID 458 (G): 0.649 ----- -2.706 -1.472 ----- 0.204 RESID 459 (I): 1.048 ----- -2.618 -6.352 3.656 0.021 RESID 461 (E): -8.026 ----- -2.780 -2.664 -1.408 ----- RESID 462 (S): -3.956 ----- 1.019 -1.589 -0.563 -0.260 RESID 464 (R): -4.833 ----- 0.236 -1.609 -3.291 ----- RESID 465 (G): 1.023 ----- -2.509 -1.510 ----- 0.081 RESID 466 (S): 1.379 ----- -2.368 -2.128 -0.746 0.801 RESID 467 (F): -1.027 ----- -3.063 -1.151 -3.462 -0.616 RESID 468 (M): -1.627 ----- -1.893 -0.106 -1.065 0.521 RESID 469 (G): -1.694 ----- -3.638 -0.615 ----- -0.056 RESID 471 (D): 0.445 ----- -2.373 -1.891 -0.593 ----- RESID 473 (V): 9.023 ----- -3.070 0.074 -2.768 0.074 RESID 474 (F): -2.281 ----- -0.948 -1.248 -0.787 -1.052 RESID 475 (T): 0.433 ----- -3.190 0.402 -0.709 0.083 RESID 476 (Y): 1.300 ----- -2.926 0.081 -0.124 0.006 RESID 477 (F): -6.067 ----- -2.429 -1.353 -0.924 -0.908 RESID 478 (Y): -2.873 ----- -1.980 -1.409 -0.909 -0.461 RESID 479 (K): -0.776 ----- -1.443 1.762 -0.072 ----- RESID 482 (K): 6.497 ----- -3.818 -0.516 -0.527 ----- RESID 483 (Y): -3.926 ----- -3.612 -0.412 0.344 -0.341 RESID 484 (W): -2.273 ----- -4.530 1.917 0.354 -0.106 RESID 486 (F): 2.477 ----- -2.849 0.858 -0.884 0.312 RESID 487 (N): 1.372 ----- -3.810 0.053 -0.981 -0.174 RESID 488 (N): -0.160 ----- -3.753 -0.845 -0.768 0.041 RESID 489 (Q): 0.137 ----- -2.160 -1.030 -2.193 -0.022 RESID 490 (K): -0.087 ----- -4.322 -0.912 -1.232 ----- RESID 491 (L): -2.921 ----- -2.408 -1.383 -4.668 -0.318 RESID 492 (K): -4.706 ----- -0.722 -0.916 -1.627 ----- RESID 493 (V): 0.276 ----- -3.374 0.591 -1.024 -0.637 RESID 494 (E): 1.111 ----- -3.805 -0.975 -0.204 ----- RESID 496 (G): -1.180 ----- -2.836 -1.136 ----- -0.308 RESID 497 (Y): -3.386 ----- -3.415 0.856 -2.041 -0.741 RESID 499 (K): 0.788 ----- -3.045 -0.911 -0.955 ----- RESID 501 (A): 0.878 ----- -2.354 -2.222 -2.097 -0.185 RESID 502 (L): -2.038 ----- -4.297 -1.204 -3.163 -0.746 RESID 503 (R): -2.540 ----- -2.386 -2.520 -0.726 ----- RESID 504 (D): -2.736 ----- -3.248 -2.066 -2.805 ----- RESID 505 (W): -2.760 ----- -3.822 -4.578 -0.085 -0.070 RESID 506 (M): -4.893 ----- -5.006 -3.171 -3.264 -1.419 RESID 507 (G): 1.648 ----- -0.741 0.967 ----- -0.484 RESID 508 (C): -0.623 ----- -3.035 -2.614 11.655 -0.445 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 163 Average Difference: 0.555 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.063 ppm Count: 156 Average Difference: 2.888 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.557 ppm Count: 164 Average Difference: 0.895 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 2.366 ppm Count: 143 Average Difference: 1.118 +/- 2.093 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 114 Average Difference: 0.181 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.105 -1.825 RESID 319 (C): C 172.450 172.450 175.487 -3.037 RESID 319 (C): CA 54.120 54.120 59.893 -5.773 RESID 319 (C): CB 35.790 35.790 25.514 10.276 RESID 319 (C): H 7.840 7.840 8.678 -0.838 RESID 320 (D): N 119.490 119.490 120.818 -1.328 RESID 320 (D): C 175.400 175.400 176.772 -1.372 RESID 320 (D): CA 54.340 54.340 54.427 -0.087 RESID 320 (D): CB 38.850 38.850 41.207 -2.357 RESID 321 (G): N 104.340 104.340 107.375 -3.035 RESID 321 (G): C 170.010 170.010 173.100 -3.090 RESID 321 (G): CA 44.330 44.330 43.971 0.359 RESID 321 (G): H 7.400 7.400 7.350 0.050 RESID 322 (N): N 116.480 116.480 118.619 -2.139 RESID 322 (N): C 171.640 171.640 174.817 -3.177 RESID 322 (N): CA 52.380 52.380 53.761 -1.381 RESID 322 (N): CB 34.920 34.920 38.059 -3.139 RESID 322 (N): H 9.680 9.680 8.146 1.534 RESID 323 (F): N 115.350 115.350 119.099 -3.749 RESID 323 (F): C 174.210 174.210 176.138 -1.928 RESID 323 (F): CA 55.380 55.380 57.517 -2.137 RESID 323 (F): CB 36.620 36.620 40.452 -3.832 RESID 323 (F): H 5.830 5.830 7.635 -1.805 RESID 324 (D): N 123.020 123.020 119.306 3.714 RESID 324 (D): C 173.680 173.680 176.030 -2.350 RESID 324 (D): CA 57.140 57.140 56.329 0.811 RESID 324 (D): CB 40.690 40.690 43.797 -3.107 RESID 325 (T): N 105.520 105.520 111.744 -6.224 RESID 325 (T): C 168.580 168.580 172.025 -3.445 RESID 325 (T): CA 60.900 60.900 62.812 -1.912 RESID 325 (T): CB 65.930 65.930 71.572 -5.642 RESID 325 (T): H 7.510 7.510 7.900 -0.390 RESID 326 (V): N 123.990 123.990 125.620 -1.630 RESID 326 (V): C 170.540 170.540 173.906 -3.366 RESID 326 (V): CA 60.760 60.760 61.111 -0.351 RESID 326 (V): CB 34.420 34.420 34.315 0.105 RESID 326 (V): H 7.590 7.590 8.305 -0.715 RESID 327 (A): N 127.500 127.500 128.624 -1.124 RESID 327 (A): C 171.890 171.890 174.688 -2.798 RESID 327 (A): CA 48.790 48.790 50.455 -1.665 RESID 327 (A): CB 22.630 22.630 23.006 -0.376 RESID 327 (A): H 9.320 9.320 8.883 0.437 RESID 328 (M): N 120.340 120.340 118.669 1.671 RESID 328 (M): C 172.020 172.020 174.622 -2.602 RESID 328 (M): CA 51.980 51.980 54.241 -2.261 RESID 328 (M): H 7.590 7.590 8.408 -0.818 RESID 329 (L): N 125.310 125.310 126.765 -1.455 RESID 329 (L): C 173.050 173.050 176.995 -3.945 RESID 329 (L): CA 52.430 52.430 54.271 -1.841 RESID 329 (L): CB 39.490 39.490 43.032 -3.542 RESID 329 (L): H 8.810 8.810 9.374 -0.564 RESID 330 (R): N 128.670 128.670 122.860 5.810 RESID 330 (R): C 174.170 174.170 176.646 -2.476 RESID 330 (R): CA 55.090 55.090 57.036 -1.946 RESID 331 (G): N 103.730 103.730 103.354 0.376 RESID 331 (G): C 170.600 170.600 174.183 -3.583 RESID 331 (G): CA 44.710 44.710 44.954 -0.244 RESID 331 (G): H 8.530 8.530 8.678 -0.148 RESID 332 (E): N 120.620 120.620 121.500 -0.880 RESID 332 (E): C 170.500 170.500 175.015 -4.515 RESID 332 (E): CA 53.020 53.020 55.069 -2.049 RESID 332 (E): CB 31.000 31.000 30.491 0.509 RESID 333 (M): N 123.040 123.040 124.081 -1.041 RESID 333 (M): C 171.330 171.330 174.326 -2.996 RESID 333 (M): CA 54.800 54.800 55.620 -0.820 RESID 333 (M): CB 32.080 32.080 33.022 -0.942 RESID 333 (M): H 8.110 8.110 8.320 -0.210 RESID 334 (F): N 125.980 125.980 126.358 -0.378 RESID 334 (F): C 171.160 171.160 173.981 -2.821 RESID 334 (F): CA 55.140 55.140 56.919 -1.780 RESID 334 (F): CB 42.140 42.140 40.801 1.339 RESID 334 (F): H 8.960 8.960 8.864 0.096 RESID 335 (V): N 122.770 122.770 124.225 -1.455 RESID 335 (V): C 172.130 172.130 174.818 -2.688 RESID 335 (V): CA 60.110 60.110 61.098 -0.988 RESID 335 (V): CB 32.790 32.790 31.868 0.922 RESID 335 (V): H 8.600 8.600 8.921 -0.321 RESID 336 (F): N 124.470 124.470 128.448 -3.978 RESID 336 (F): C 173.710 173.710 174.542 -0.832 RESID 336 (F): CA 56.600 56.600 56.973 -0.373 RESID 336 (F): CB 40.360 40.360 41.908 -1.548 RESID 336 (F): H 8.350 8.350 9.518 -1.168 RESID 337 (K): N 124.820 124.820 123.912 0.908 RESID 337 (K): C 171.000 171.000 176.251 -5.251 RESID 337 (K): CA 56.800 56.800 56.371 0.429 RESID 337 (K): CB 35.580 35.580 35.788 -0.208 RESID 338 (E): N 132.800 132.800 126.268 6.532 RESID 338 (E): C 174.450 174.450 175.846 -1.396 RESID 338 (E): CA 58.230 58.230 59.764 -1.534 RESID 338 (E): CB 25.610 25.610 29.445 -3.835 RESID 339 (R): N 123.480 123.480 119.391 4.089 RESID 339 (R): C 172.210 172.210 175.478 -3.268 RESID 339 (R): CA 55.350 55.350 55.512 -0.162 RESID 339 (R): CB 28.510 28.510 30.547 -2.037 RESID 340 (W): N 123.870 123.870 121.224 2.646 RESID 340 (W): C 171.350 171.350 174.321 -2.971 RESID 340 (W): CA 56.500 56.500 56.411 0.089 RESID 340 (W): CB 32.000 32.000 33.651 -1.651 RESID 340 (W): H 8.620 8.620 8.231 0.389 RESID 341 (F): N 115.800 115.800 115.697 0.103 RESID 341 (F): C 169.600 169.600 173.190 -3.590 RESID 341 (F): CA 54.890 54.890 55.655 -0.765 RESID 341 (F): CB 41.490 41.490 42.023 -0.533 RESID 341 (F): H 8.970 8.970 8.670 0.300 RESID 342 (W): N 116.890 116.890 120.955 -4.065 RESID 342 (W): C 171.160 171.160 174.768 -3.608 RESID 342 (W): CA 56.050 56.050 56.211 -0.161 RESID 342 (W): CB 33.320 33.320 33.750 -0.430 RESID 342 (W): H 9.270 9.270 9.282 -0.012 RESID 344 (V): N 120.270 120.270 121.362 -1.092 RESID 344 (V): C 171.570 171.570 174.203 -2.633 RESID 344 (V): CA 58.350 58.350 59.355 -1.005 RESID 344 (V): CB 33.170 33.170 33.415 -0.245 RESID 344 (V): H 7.650 7.650 7.839 -0.189 RESID 345 (R): N 123.680 123.680 126.064 -2.384 RESID 345 (R): C 173.020 173.020 175.007 -1.987 RESID 345 (R): CA 54.760 54.760 54.826 -0.066 RESID 345 (R): CB 32.120 32.120 30.603 1.517 RESID 346 (N): N 124.330 124.330 123.704 0.626 RESID 346 (N): CA 53.290 53.290 53.426 -0.136 RESID 346 (N): H 9.380 9.380 8.692 0.688 RESID 347 (N): N 112.720 112.720 114.470 -1.750 RESID 347 (N): C 170.830 170.830 173.355 -2.525 RESID 347 (N): CA 51.920 51.920 55.042 -3.122 RESID 347 (N): CB 36.400 36.400 38.465 -2.065 RESID 347 (N): H 8.750 8.750 8.799 -0.049 RESID 348 (Q): N 113.940 113.940 116.198 -2.258 RESID 348 (Q): C 171.870 171.870 174.485 -2.615 RESID 348 (Q): CA 52.950 52.950 54.547 -1.597 RESID 348 (Q): CB 31.010 31.010 31.831 -0.821 RESID 348 (Q): H 7.050 7.050 7.847 -0.797 RESID 349 (V): N 124.270 124.270 124.107 0.163 RESID 349 (V): C 174.380 174.380 175.768 -1.388 RESID 349 (V): CA 62.160 62.160 61.691 0.469 RESID 349 (V): CB 30.660 30.660 31.732 -1.072 RESID 349 (V): H 8.540 8.540 8.600 -0.060 RESID 350 (M): N 128.170 128.170 126.115 2.055 RESID 350 (M): C 173.040 173.040 176.589 -3.549 RESID 350 (M): CA 55.400 55.400 56.134 -0.734 RESID 350 (M): CB 32.370 32.370 33.414 -1.044 RESID 350 (M): H 8.010 8.010 8.226 -0.216 RESID 351 (D): N 121.540 121.540 122.347 -0.807 RESID 351 (D): C 174.270 174.270 177.478 -3.208 RESID 351 (D): CA 55.060 55.060 54.847 0.213 RESID 351 (D): CB 39.610 39.610 41.605 -1.996 RESID 352 (G): N 110.480 110.480 110.224 0.256 RESID 352 (G): C 169.810 169.810 173.673 -3.863 RESID 352 (G): CA 43.460 43.460 44.945 -1.485 RESID 352 (G): H 8.430 8.430 8.666 -0.236 RESID 353 (Y): N 116.590 116.590 121.860 -5.270 RESID 353 (Y): C 170.540 170.540 174.288 -3.748 RESID 353 (Y): CA 55.880 55.880 54.954 0.926 RESID 353 (Y): CB 36.450 36.450 38.369 -1.919 RESID 353 (Y): H 7.140 7.140 7.695 -0.555 RESID 355 (M): N 119.690 119.690 122.240 -2.550 RESID 355 (M): C 169.770 169.770 173.578 -3.808 RESID 355 (M): CA 51.790 51.790 51.791 -0.001 RESID 355 (M): CB 34.580 34.580 35.093 -0.513 RESID 355 (M): H 8.320 8.320 8.078 0.242 RESID 357 (I): N 128.410 128.410 125.683 2.727 RESID 357 (I): C 175.580 175.580 177.617 -2.037 RESID 357 (I): CA 64.980 64.980 65.578 -0.598 RESID 357 (I): CB 38.690 38.690 37.797 0.893 RESID 357 (I): H 9.000 9.000 8.846 0.154 RESID 358 (G): N 103.620 103.620 103.447 0.173 RESID 358 (G): C 172.130 172.130 174.532 -2.402 RESID 358 (G): CA 44.490 44.490 45.760 -1.270 RESID 358 (G): H 8.620 8.620 8.543 0.077 RESID 359 (Q): N 116.900 116.900 119.455 -2.555 RESID 359 (Q): C 172.420 172.420 176.810 -4.390 RESID 359 (Q): CA 55.160 55.160 57.507 -2.347 RESID 359 (Q): CB 27.940 27.940 29.256 -1.316 RESID 359 (Q): H 7.320 7.320 7.701 -0.381 RESID 362 (R): N 123.330 123.330 124.946 -1.616 RESID 362 (R): C 173.930 173.930 176.680 -2.750 RESID 362 (R): CA 58.710 58.710 57.668 1.042 RESID 362 (R): CB 28.120 28.120 28.470 -0.350 RESID 363 (G): N 113.280 113.280 110.449 2.831 RESID 363 (G): C 172.320 172.320 173.006 -0.686 RESID 363 (G): CA 43.440 43.440 44.775 -1.335 RESID 363 (G): H 8.560 8.560 8.142 0.418 RESID 364 (L): N 120.390 120.390 122.778 -2.388 RESID 364 (L): CA 55.550 55.550 51.942 3.608 RESID 364 (L): CB 39.720 39.720 42.001 -2.280 RESID 364 (L): H 7.630 7.630 7.613 0.017 RESID 366 (A): N 112.730 112.730 119.520 -6.790 RESID 366 (A): C 174.680 174.680 176.910 -2.230 RESID 366 (A): CA 49.610 49.610 51.457 -1.847 RESID 366 (A): CB 19.060 19.060 19.803 -0.743 RESID 366 (A): H 7.000 7.000 8.007 -1.007 RESID 367 (S): N 112.050 112.050 114.588 -2.538 RESID 367 (S): C 173.030 173.030 173.753 -0.723 RESID 367 (S): CA 57.110 57.110 59.925 -2.816 RESID 367 (S): CB 59.200 59.200 61.665 -2.465 RESID 367 (S): H 8.090 8.090 8.624 -0.534 RESID 368 (I): N 114.470 114.470 116.826 -2.356 RESID 368 (I): C 172.110 172.110 174.446 -2.336 RESID 368 (I): CA 60.510 60.510 59.059 1.451 RESID 368 (I): CB 37.590 37.590 39.162 -1.572 RESID 368 (I): H 7.600 7.600 7.956 -0.356 RESID 369 (N): N 114.340 114.340 116.945 -2.605 RESID 369 (N): CA 54.010 54.010 54.002 0.008 RESID 369 (N): CB 40.450 40.450 42.503 -2.053 RESID 369 (N): H 9.190 9.190 8.852 0.338 RESID 370 (T): N 109.290 109.290 113.535 -4.245 RESID 370 (T): C 167.900 167.900 172.041 -4.141 RESID 370 (T): CA 61.130 61.130 61.849 -0.719 RESID 370 (T): CB 67.520 67.520 72.542 -5.022 RESID 370 (T): H 7.470 7.470 7.960 -0.490 RESID 371 (A): N 126.300 126.300 126.104 0.196 RESID 371 (A): C 172.740 172.740 174.693 -1.953 RESID 371 (A): CA 49.920 49.920 51.704 -1.784 RESID 371 (A): CB 22.420 22.420 21.743 0.677 RESID 371 (A): H 8.670 8.670 8.597 0.073 RESID 372 (Y): N 117.070 117.070 118.423 -1.353 RESID 372 (Y): C 167.960 167.960 172.839 -4.879 RESID 372 (Y): CA 55.360 55.360 56.741 -1.381 RESID 372 (Y): CB 39.450 39.450 39.359 0.090 RESID 372 (Y): H 8.850 8.850 8.403 0.447 RESID 373 (E): N 122.650 122.650 120.105 2.545 RESID 373 (E): C 172.140 172.140 175.647 -3.507 RESID 373 (E): CA 53.000 53.000 54.750 -1.750 RESID 373 (E): CB 30.020 30.020 31.891 -1.871 RESID 374 (R): N 123.910 123.910 123.021 0.889 RESID 374 (R): C 174.590 174.590 176.217 -1.627 RESID 374 (R): CA 53.660 53.660 53.578 0.082 RESID 374 (R): CB 29.900 29.900 32.154 -2.254 RESID 375 (K): N 121.670 121.670 119.904 1.766 RESID 375 (K): C 174.370 174.370 177.290 -2.920 RESID 375 (K): CA 58.770 58.770 58.835 -0.065 RESID 375 (K): CB 30.340 30.340 32.437 -2.097 RESID 376 (D): N 114.870 114.870 116.757 -1.887 RESID 376 (D): C 174.310 174.310 177.263 -2.953 RESID 376 (D): CA 52.210 52.210 54.821 -2.611 RESID 376 (D): CB 38.190 38.190 41.547 -3.357 RESID 377 (G): N 109.050 109.050 108.679 0.371 RESID 377 (G): C 171.700 171.700 173.682 -1.982 RESID 377 (G): CA 43.560 43.560 44.553 -0.993 RESID 377 (G): H 7.920 7.920 7.672 0.248 RESID 378 (K): N 119.440 119.440 121.099 -1.659 RESID 378 (K): C 172.100 172.100 175.222 -3.122 RESID 378 (K): CA 55.820 55.820 54.526 1.294 RESID 378 (K): CB 30.130 30.130 34.072 -3.942 RESID 379 (F): N 119.230 119.230 118.352 0.878 RESID 379 (F): C 171.750 171.750 174.833 -3.083 RESID 379 (F): CA 51.660 51.660 57.180 -5.520 RESID 379 (F): CB 38.840 38.840 39.321 -0.481 RESID 379 (F): H 8.500 8.500 8.373 0.127 RESID 380 (V): N 123.080 123.080 121.445 1.635 RESID 380 (V): C 171.660 171.660 174.044 -2.384 RESID 380 (V): CA 59.300 59.300 60.778 -1.478 RESID 380 (V): CB 30.940 30.940 32.460 -1.520 RESID 380 (V): H 8.740 8.740 8.587 0.153 RESID 381 (F): N 122.010 122.010 124.886 -2.876 RESID 381 (F): C 172.770 172.770 174.625 -1.855 RESID 381 (F): CA 55.060 55.060 55.647 -0.586 RESID 381 (F): CB 42.870 42.870 42.494 0.376 RESID 381 (F): H 8.710 8.710 9.097 -0.387 RESID 382 (F): N 119.140 119.140 121.698 -2.558 RESID 382 (F): C 173.300 173.300 173.929 -0.629 RESID 382 (F): CA 56.280 56.280 57.377 -1.097 RESID 382 (F): CB 40.680 40.680 43.428 -2.748 RESID 382 (F): H 8.780 8.780 9.471 -0.691 RESID 383 (K): N 121.980 121.980 124.270 -2.290 RESID 383 (K): C 173.400 173.400 176.341 -2.941 RESID 383 (K): CA 56.600 56.600 55.546 1.054 RESID 383 (K): CB 33.860 33.860 34.476 -0.616 RESID 384 (G): N 121.230 121.230 117.101 4.129 RESID 384 (G): C 170.470 170.470 174.097 -3.627 RESID 384 (G): CA 46.330 46.330 46.995 -0.665 RESID 384 (G): H 9.090 9.090 9.060 0.030 RESID 385 (D): N 123.940 123.940 123.839 0.101 RESID 385 (D): C 172.720 172.720 175.691 -2.971 RESID 385 (D): CA 52.120 52.120 53.826 -1.706 RESID 385 (D): CB 37.900 37.900 41.634 -3.734 RESID 386 (K): N 118.020 118.020 119.578 -1.558 RESID 386 (K): C 172.130 172.130 174.913 -2.783 RESID 386 (K): CA 53.240 53.240 54.581 -1.341 RESID 386 (K): CB 36.030 36.030 34.738 1.292 RESID 387 (H): N 112.460 112.460 117.520 -5.060 RESID 387 (H): C 169.230 169.230 173.311 -4.081 RESID 387 (H): CA 53.270 53.270 53.801 -0.531 RESID 387 (H): CB 30.880 30.880 32.318 -1.438 RESID 387 (H): H 8.180 8.180 8.824 -0.644 RESID 388 (W): N 121.170 121.170 120.816 0.354 RESID 388 (W): C 170.610 170.610 174.580 -3.970 RESID 388 (W): CA 58.100 58.100 56.157 1.943 RESID 388 (W): CB 34.210 34.210 33.166 1.044 RESID 388 (W): H 9.160 9.160 9.200 -0.040 RESID 389 (V): CA 59.630 59.630 60.561 -0.931 RESID 389 (V): CB 31.780 31.780 32.858 -1.078 RESID 391 (D): N 121.310 121.310 125.142 -3.832 RESID 391 (D): C 173.460 173.460 176.567 -3.107 RESID 391 (D): CA 51.080 51.080 54.231 -3.151 RESID 391 (D): CB 39.890 39.890 41.011 -1.121 RESID 392 (E): N 124.540 124.540 125.276 -0.736 RESID 392 (E): CA 58.220 58.220 59.298 -1.078 RESID 394 (S): N 116.210 116.210 114.886 1.324 RESID 394 (S): C 170.920 170.920 172.823 -1.903 RESID 394 (S): CA 56.680 56.680 57.280 -0.600 RESID 394 (S): CB 62.780 62.780 65.355 -2.575 RESID 394 (S): H 8.210 8.210 7.878 0.332 RESID 395 (L): N 133.510 133.510 126.485 7.025 RESID 395 (L): C 173.970 173.970 175.778 -1.808 RESID 395 (L): CA 54.170 54.170 53.977 0.192 RESID 395 (L): CB 39.540 39.540 42.696 -3.156 RESID 395 (L): H 8.640 8.640 8.614 0.026 RESID 396 (E): N 130.330 130.330 126.292 4.038 RESID 396 (E): C 171.360 171.360 174.741 -3.381 RESID 396 (E): CA 54.100 54.100 54.522 -0.422 RESID 396 (E): CB 28.120 28.120 29.792 -1.672 RESID 398 (G): N 109.700 109.700 109.542 0.158 RESID 398 (G): CA 44.040 44.040 44.694 -0.654 RESID 398 (G): H 8.540 8.540 8.553 -0.013 RESID 399 (Y): N 117.160 117.160 122.289 -5.129 RESID 399 (Y): C 170.500 170.500 174.188 -3.688 RESID 399 (Y): CA 55.970 55.970 55.080 0.890 RESID 399 (Y): CB 36.750 36.750 38.068 -1.318 RESID 399 (Y): H 7.290 7.290 7.442 -0.152 RESID 401 (K): N 116.010 116.010 118.671 -2.661 RESID 401 (K): C 173.160 173.160 175.162 -2.002 RESID 401 (K): CA 53.050 53.050 54.464 -1.414 RESID 401 (K): CB 36.600 36.600 37.265 -0.665 RESID 402 (H): N 125.670 125.670 118.921 6.749 RESID 402 (H): C 175.960 175.960 177.488 -1.528 RESID 402 (H): CA 56.810 56.810 57.672 -0.862 RESID 402 (H): CB 29.700 29.700 29.863 -0.163 RESID 402 (H): H 9.090 9.090 8.869 0.221 RESID 403 (I): N 125.460 125.460 122.600 2.860 RESID 403 (I): C 175.500 175.500 176.921 -1.421 RESID 403 (I): CA 64.820 64.820 65.666 -0.846 RESID 403 (I): CB 36.370 36.370 37.492 -1.122 RESID 403 (I): H 8.360 8.360 8.130 0.230 RESID 405 (E): N 115.940 115.940 117.742 -1.802 RESID 405 (E): C 175.530 175.530 177.453 -1.923 RESID 405 (E): CA 55.550 55.550 57.770 -2.220 RESID 405 (E): CB 27.770 27.770 30.259 -2.490 RESID 406 (L): N 122.370 122.370 119.989 2.381 RESID 406 (L): C 173.990 173.990 177.026 -3.036 RESID 406 (L): CA 56.460 56.460 55.307 1.153 RESID 406 (L): CB 40.450 40.450 43.395 -2.946 RESID 406 (L): H 7.790 7.790 7.486 0.304 RESID 407 (G): N 100.420 100.420 106.518 -6.098 RESID 407 (G): C 168.370 168.370 172.651 -4.281 RESID 407 (G): CA 43.710 43.710 45.131 -1.421 RESID 407 (G): H 6.570 6.570 7.280 -0.710 RESID 408 (R): N 119.880 119.880 124.181 -4.301 RESID 408 (R): C 174.320 174.320 176.728 -2.408 RESID 408 (R): CA 55.360 55.360 55.284 0.076 RESID 408 (R): CB 30.230 30.230 29.311 0.918 RESID 409 (G): N 110.180 110.180 111.123 -0.943 RESID 409 (G): C 171.480 171.480 174.052 -2.572 RESID 409 (G): CA 44.660 44.660 44.578 0.082 RESID 409 (G): H 8.470 8.470 8.348 0.122 RESID 410 (L): N 120.260 120.260 122.830 -2.570 RESID 410 (L): C 171.460 171.460 175.111 -3.651 RESID 410 (L): CA 51.350 51.350 51.853 -0.503 RESID 410 (L): CB 39.050 39.050 41.584 -2.534 RESID 410 (L): H 7.370 7.370 7.488 -0.118 RESID 412 (T): N 107.350 107.350 116.213 -8.863 RESID 412 (T): C 171.370 171.370 175.418 -4.048 RESID 412 (T): CA 60.430 60.430 63.165 -2.735 RESID 412 (T): CB 68.450 68.450 68.654 -0.204 RESID 412 (T): H 8.020 8.020 8.376 -0.356 RESID 413 (D): N 119.010 119.010 121.565 -2.555 RESID 413 (D): C 171.650 171.650 176.394 -4.744 RESID 413 (D): CA 53.640 53.640 55.467 -1.827 RESID 413 (D): CB 39.170 39.170 41.020 -1.850 RESID 414 (K): N 116.840 116.840 117.097 -0.257 RESID 414 (K): C 169.410 169.410 174.433 -5.023 RESID 414 (K): CA 54.200 54.200 55.720 -1.520 RESID 414 (K): CB 31.610 31.610 34.608 -2.998 RESID 415 (I): N 118.470 118.470 118.776 -0.306 RESID 415 (I): C 172.080 172.080 175.030 -2.950 RESID 415 (I): CA 58.060 58.060 59.321 -1.261 RESID 415 (I): CB 38.030 38.030 40.362 -2.332 RESID 415 (I): H 8.990 8.990 8.553 0.437 RESID 416 (D): N 122.450 122.450 124.263 -1.813 RESID 416 (D): C 172.090 172.090 175.312 -3.222 RESID 416 (D): CA 56.180 56.180 55.712 0.468 RESID 416 (D): CB 40.360 40.360 43.728 -3.368 RESID 417 (A): N 113.150 113.150 119.446 -6.296 RESID 417 (A): C 171.870 171.870 174.750 -2.880 RESID 417 (A): CA 50.320 50.320 52.250 -1.930 RESID 417 (A): CB 19.100 19.100 22.441 -3.341 RESID 417 (A): H 7.370 7.370 7.614 -0.244 RESID 418 (A): N 124.680 124.680 122.786 1.894 RESID 418 (A): C 171.250 171.250 175.147 -3.897 RESID 418 (A): CA 49.990 49.990 50.701 -0.711 RESID 418 (A): CB 21.570 21.570 20.556 1.014 RESID 418 (A): H 8.000 8.000 8.398 -0.398 RESID 419 (L): N 123.840 123.840 125.600 -1.760 RESID 419 (L): C 171.530 171.530 174.620 -3.090 RESID 419 (L): CA 52.160 52.160 53.277 -1.117 RESID 419 (L): CB 44.410 44.410 45.296 -0.886 RESID 419 (L): H 8.770 8.770 8.881 -0.111 RESID 420 (F): N 128.490 128.490 128.488 0.002 RESID 420 (F): C 171.110 171.110 174.837 -3.727 RESID 420 (F): CA 57.140 57.140 55.947 1.193 RESID 420 (F): CB 38.020 38.020 39.792 -1.772 RESID 420 (F): H 8.970 8.970 8.740 0.230 RESID 421 (W): N 134.400 134.400 132.103 2.297 RESID 421 (W): C 170.620 170.620 175.799 -5.179 RESID 421 (W): CA 54.450 54.450 56.963 -2.513 RESID 421 (W): CB 27.920 27.920 29.223 -1.303 RESID 421 (W): H 8.980 8.980 8.800 0.180 RESID 422 (M): N 124.640 124.640 125.327 -0.687 RESID 422 (M): C 171.890 171.890 174.919 -3.029 RESID 422 (M): CA 58.440 58.440 60.097 -1.657 RESID 422 (M): CB 29.010 29.010 29.633 -0.623 RESID 422 (M): H 6.990 6.990 7.728 -0.738 RESID 424 (N): N 108.180 108.180 113.157 -4.977 RESID 424 (N): C 173.660 173.660 175.893 -2.233 RESID 424 (N): CA 50.510 50.510 52.377 -1.867 RESID 424 (N): CB 38.140 38.140 40.334 -2.194 RESID 424 (N): H 6.970 6.970 7.977 -1.007 RESID 425 (G): N 109.250 109.250 109.470 -0.220 RESID 425 (G): C 171.710 171.710 174.164 -2.454 RESID 425 (G): CA 45.650 45.650 45.526 0.124 RESID 425 (G): H 8.190 8.190 8.676 -0.486 RESID 426 (K): N 121.410 121.410 122.301 -0.891 RESID 426 (K): C 170.680 170.680 176.334 -5.654 RESID 426 (K): CA 53.910 53.910 55.399 -1.489 RESID 426 (K): CB 32.100 32.100 33.189 -1.089 RESID 427 (T): N 115.760 115.760 119.902 -4.142 RESID 427 (T): C 170.690 170.690 174.159 -3.469 RESID 427 (T): CA 60.170 60.170 61.533 -1.363 RESID 427 (T): CB 69.720 69.720 68.776 0.944 RESID 427 (T): H 7.970 7.970 8.448 -0.478 RESID 428 (Y): N 124.420 124.420 125.598 -1.178 RESID 428 (Y): C 171.450 171.450 174.543 -3.093 RESID 428 (Y): CA 54.820 54.820 56.243 -1.423 RESID 428 (Y): CB 39.570 39.570 39.032 0.538 RESID 428 (Y): H 9.400 9.400 9.349 0.051 RESID 429 (F): N 119.010 119.010 123.521 -4.511 RESID 429 (F): C 172.380 172.380 174.751 -2.371 RESID 429 (F): CA 53.640 53.640 57.676 -4.036 RESID 429 (F): CB 40.240 40.240 40.187 0.053 RESID 429 (F): H 8.550 8.550 9.249 -0.699 RESID 430 (F): N 122.000 122.000 124.088 -2.088 RESID 430 (F): C 172.420 172.420 174.164 -1.744 RESID 430 (F): CA 56.280 56.280 57.077 -0.797 RESID 430 (F): CB 39.400 39.400 40.980 -1.580 RESID 430 (F): H 9.260 9.260 9.377 -0.117 RESID 431 (R): N 123.290 123.290 123.567 -0.277 RESID 431 (R): C 173.080 173.080 176.566 -3.486 RESID 431 (R): CA 53.920 53.920 54.580 -0.660 RESID 431 (R): CB 30.370 30.370 32.087 -1.717 RESID 432 (G): N 121.860 121.860 118.588 3.272 RESID 432 (G): C 171.980 171.980 173.391 -1.411 RESID 432 (G): CA 46.490 46.490 47.066 -0.575 RESID 432 (G): H 9.930 9.930 9.926 0.004 RESID 433 (N): N 127.000 127.000 122.289 4.711 RESID 433 (N): C 172.050 172.050 174.417 -2.367 RESID 433 (N): CA 50.730 50.730 51.846 -1.116 RESID 433 (N): CB 36.350 36.350 39.402 -3.052 RESID 433 (N): H 8.440 8.440 8.371 0.069 RESID 434 (K): N 119.690 119.690 120.716 -1.026 RESID 434 (K): C 172.350 172.350 174.094 -1.744 RESID 434 (K): CA 53.660 53.660 55.790 -2.130 RESID 434 (K): CB 36.440 36.440 37.540 -1.100 RESID 435 (Y): N 116.080 116.080 118.553 -2.473 RESID 435 (Y): C 169.690 169.690 173.779 -4.089 RESID 435 (Y): CA 54.850 54.850 55.191 -0.341 RESID 435 (Y): CB 41.040 41.040 41.414 -0.374 RESID 435 (Y): H 8.840 8.840 9.051 -0.211 RESID 436 (Y): N 118.380 118.380 119.863 -1.483 RESID 436 (Y): C 170.720 170.720 174.637 -3.917 RESID 436 (Y): CA 56.300 56.300 56.415 -0.115 RESID 436 (Y): CB 39.600 39.600 42.382 -2.782 RESID 436 (Y): H 9.200 9.200 9.593 -0.393 RESID 437 (R): N 124.500 124.500 124.286 0.214 RESID 437 (R): C 169.600 169.600 174.703 -5.103 RESID 437 (R): CA 54.200 54.200 54.805 -0.605 RESID 437 (R): CB 29.870 29.870 30.889 -1.019 RESID 438 (F): N 130.100 130.100 128.296 1.804 RESID 438 (F): C 169.500 169.500 173.157 -3.657 RESID 438 (F): CA 56.250 56.250 55.874 0.376 RESID 438 (F): CB 41.900 41.900 41.352 0.548 RESID 438 (F): H 9.480 9.480 9.262 0.218 RESID 439 (N): N 125.960 125.960 126.503 -0.543 RESID 439 (N): C 172.650 172.650 175.301 -2.651 RESID 439 (N): CA 50.680 50.680 51.094 -0.414 RESID 439 (N): CB 37.910 37.910 38.412 -0.502 RESID 439 (N): H 7.610 7.610 8.612 -1.002 RESID 440 (E): N 125.770 125.770 124.991 0.779 RESID 440 (E): C 175.540 175.540 177.064 -1.524 RESID 440 (E): CA 57.760 57.760 58.888 -1.128 RESID 440 (E): CB 28.320 28.320 29.307 -0.987 RESID 441 (E): N 119.290 119.290 116.645 2.645 RESID 441 (E): C 175.520 175.520 177.847 -2.327 RESID 441 (E): CA 58.290 58.290 58.250 0.040 RESID 441 (E): CB 27.540 27.540 29.739 -2.199 RESID 442 (L): N 117.230 117.230 116.140 1.090 RESID 442 (L): C 173.760 173.760 176.479 -2.719 RESID 442 (L): CA 53.190 53.190 54.099 -0.909 RESID 442 (L): CB 40.410 40.410 43.121 -2.711 RESID 442 (L): H 7.240 7.240 7.526 -0.286 RESID 443 (R): N 115.940 115.940 115.244 0.696 RESID 443 (R): C 172.310 172.310 174.848 -2.538 RESID 443 (R): CA 55.520 55.520 57.140 -1.620 RESID 443 (R): CB 24.640 24.640 27.390 -2.750 RESID 444 (A): N 118.710 118.710 118.360 0.350 RESID 444 (A): C 173.970 173.970 175.740 -1.770 RESID 444 (A): CA 50.190 50.190 50.650 -0.460 RESID 444 (A): CB 20.880 20.880 22.948 -2.068 RESID 444 (A): H 6.940 6.940 7.294 -0.354 RESID 445 (V): N 124.050 124.050 119.794 4.256 RESID 445 (V): C 172.770 172.770 175.649 -2.879 RESID 445 (V): CA 61.800 61.800 62.250 -0.450 RESID 445 (V): CB 31.490 31.490 31.957 -0.467 RESID 445 (V): H 8.190 8.190 8.328 -0.138 RESID 446 (D): N 128.650 128.650 124.307 4.343 RESID 446 (D): C 174.230 174.230 175.908 -1.678 RESID 446 (D): CA 54.170 54.170 55.149 -0.979 RESID 446 (D): CB 40.640 40.640 42.313 -1.673 RESID 447 (S): N 115.550 115.550 114.804 0.746 RESID 447 (S): CA 59.650 59.650 59.397 0.254 RESID 447 (S): CB 62.220 62.220 63.787 -1.567 RESID 447 (S): H 8.400 8.400 8.241 0.159 RESID 448 (E): N 116.070 116.070 119.472 -3.402 RESID 448 (E): C 171.320 171.320 174.324 -3.004 RESID 448 (E): CA 56.740 56.740 57.766 -1.026 RESID 448 (E): CB 25.820 25.820 29.036 -3.216 RESID 449 (Y): N 116.070 116.070 118.389 -2.319 RESID 449 (Y): C 170.400 170.400 174.098 -3.698 RESID 449 (Y): CA 55.960 55.960 55.536 0.424 RESID 449 (Y): CB 36.930 36.930 39.502 -2.572 RESID 449 (Y): H 7.450 7.450 7.710 -0.260 RESID 451 (K): N 118.500 118.500 116.918 1.582 RESID 451 (K): C 171.490 171.490 175.145 -3.655 RESID 451 (K): CA 53.420 53.420 54.363 -0.943 RESID 451 (K): CB 35.480 35.480 35.803 -0.323 RESID 452 (N): N 120.060 120.060 120.041 0.019 RESID 452 (N): C 173.910 173.910 177.068 -3.158 RESID 452 (N): CA 52.780 52.780 54.464 -1.683 RESID 452 (N): CB 38.880 38.880 39.108 -0.228 RESID 452 (N): H 8.480 8.480 8.552 -0.072 RESID 453 (I): N 124.000 124.000 126.154 -2.154 RESID 453 (I): C 173.170 173.170 176.835 -3.665 RESID 453 (I): CA 63.060 63.060 63.339 -0.279 RESID 453 (I): CB 38.930 38.930 38.305 0.625 RESID 453 (I): H 8.390 8.390 9.251 -0.861 RESID 454 (K): N 123.470 123.470 119.467 4.003 RESID 454 (K): C 174.400 174.400 177.517 -3.117 RESID 454 (K): CA 57.370 57.370 58.467 -1.097 RESID 454 (K): CB 30.070 30.070 31.979 -1.909 RESID 455 (V): N 118.870 118.870 116.610 2.260 RESID 455 (V): CA 64.620 64.620 64.655 -0.035 RESID 455 (V): CB 31.280 31.280 31.763 -0.483 RESID 455 (V): H 7.440 7.440 7.455 -0.016 RESID 458 (G): N 113.440 113.440 112.216 1.224 RESID 458 (G): C 171.660 171.660 174.403 -2.743 RESID 458 (G): CA 43.320 43.320 45.058 -1.738 RESID 458 (G): H 8.570 8.570 8.688 -0.118 RESID 459 (I): N 125.290 125.290 123.760 1.530 RESID 459 (I): C 171.640 171.640 174.337 -2.697 RESID 459 (I): CA 50.850 50.850 57.111 -6.261 RESID 459 (I): CB 40.940 40.940 37.324 3.616 RESID 459 (I): H 7.920 7.920 7.762 0.158 RESID 461 (E): N 112.780 112.780 120.070 -7.290 RESID 461 (E): C 173.420 173.420 176.242 -2.822 RESID 461 (E): CA 54.490 54.490 56.391 -1.901 RESID 461 (E): CB 28.310 28.310 29.897 -1.587 RESID 462 (S): N 112.080 112.080 116.562 -4.482 RESID 462 (S): C 173.440 173.440 172.570 0.870 RESID 462 (S): CA 57.140 57.140 58.701 -1.561 RESID 462 (S): CB 61.250 61.250 61.695 -0.445 RESID 462 (S): H 8.430 8.430 8.366 0.064 RESID 464 (R): N 112.600 112.600 117.679 -5.079 RESID 464 (R): C 175.580 175.580 175.167 0.413 RESID 464 (R): CA 53.890 53.890 54.789 -0.899 RESID 464 (R): CB 30.160 30.160 32.909 -2.749 RESID 465 (G): N 107.330 107.330 106.718 0.612 RESID 465 (G): C 169.370 169.370 171.836 -2.466 RESID 465 (G): CA 44.460 44.460 46.016 -1.556 RESID 465 (G): H 7.830 7.830 7.674 0.156 RESID 466 (S): N 118.470 118.470 117.324 1.146 RESID 466 (S): C 170.800 170.800 173.196 -2.396 RESID 466 (S): CA 55.030 55.030 56.993 -1.963 RESID 466 (S): CB 63.420 63.420 64.188 -0.768 RESID 466 (S): H 9.370 9.370 8.467 0.903 RESID 467 (F): N 119.370 119.370 120.458 -1.088 RESID 467 (F): C 170.940 170.940 173.981 -3.041 RESID 467 (F): CA 54.910 54.910 56.147 -1.237 RESID 467 (F): CB 38.560 38.560 42.162 -3.602 RESID 467 (F): H 8.050 8.050 8.590 -0.540 RESID 468 (M): N 121.000 121.000 122.191 -1.191 RESID 468 (M): C 174.340 174.340 176.435 -2.095 RESID 468 (M): CA 54.890 54.890 55.029 -0.139 RESID 468 (M): CB 33.420 33.420 34.646 -1.226 RESID 468 (M): H 9.290 9.290 8.902 0.388 RESID 469 (G): N 109.250 109.250 111.605 -2.355 RESID 469 (G): C 172.270 172.270 175.846 -3.576 RESID 469 (G): CA 44.080 44.080 44.814 -0.734 RESID 469 (G): H 8.890 8.890 9.078 -0.188 RESID 471 (D): N 119.270 119.270 119.118 0.152 RESID 471 (D): C 173.540 173.540 176.268 -2.728 RESID 471 (D): CA 52.330 52.330 54.194 -1.864 RESID 471 (D): CB 40.220 40.220 40.815 -0.595 RESID 473 (V): N 123.700 123.700 115.271 8.429 RESID 473 (V): C 172.150 172.150 175.131 -2.981 RESID 473 (V): CA 64.390 64.390 64.064 0.326 RESID 473 (V): CB 30.340 30.340 33.422 -3.082 RESID 473 (V): H 8.160 8.160 8.217 -0.057 RESID 474 (F): N 115.610 115.610 118.561 -2.951 RESID 474 (F): C 173.070 173.070 174.223 -1.153 RESID 474 (F): CA 55.170 55.170 56.900 -1.730 RESID 474 (F): CB 41.090 41.090 41.908 -0.818 RESID 474 (F): H 7.700 7.700 8.875 -1.175 RESID 475 (T): N 119.160 119.160 118.697 0.463 RESID 475 (T): C 169.600 169.600 172.685 -3.085 RESID 475 (T): CA 61.740 61.740 61.516 0.224 RESID 475 (T): CB 69.930 69.930 71.021 -1.091 RESID 475 (T): H 9.230 9.230 9.301 -0.071 RESID 476 (Y): N 124.650 124.650 123.250 1.400 RESID 476 (Y): C 171.710 171.710 174.491 -2.781 RESID 476 (Y): CA 55.920 55.920 55.892 0.028 RESID 476 (Y): CB 39.570 39.570 40.743 -1.173 RESID 476 (Y): H 9.090 9.090 9.105 -0.015 RESID 477 (F): N 116.510 116.510 122.159 -5.649 RESID 477 (F): C 172.140 172.140 174.419 -2.279 RESID 477 (F): CA 55.440 55.440 56.675 -1.235 RESID 477 (F): CB 41.910 41.910 42.716 -0.806 RESID 477 (F): H 8.560 8.560 9.306 -0.746 RESID 478 (Y): N 121.900 121.900 125.872 -3.972 RESID 478 (Y): C 171.560 171.560 173.564 -2.004 RESID 478 (Y): CA 55.640 55.640 56.878 -1.238 RESID 478 (Y): CB 41.640 41.640 42.524 -0.884 RESID 478 (Y): H 8.900 8.900 9.357 -0.457 RESID 479 (K): N 127.120 127.120 127.882 -0.762 RESID 479 (K): C 174.000 174.000 175.278 -1.278 RESID 479 (K): CA 57.780 57.780 55.926 1.854 RESID 479 (K): CB 34.960 34.960 34.907 0.053 RESID 482 (K): N 123.810 123.810 118.725 5.085 RESID 482 (K): C 170.590 170.590 174.672 -4.082 RESID 482 (K): CA 54.310 54.310 55.216 -0.906 RESID 482 (K): CB 35.710 35.710 35.559 0.151 RESID 483 (Y): N 113.720 113.720 117.183 -3.463 RESID 483 (Y): C 169.810 169.810 173.384 -3.574 RESID 483 (Y): CA 54.790 54.790 55.191 -0.401 RESID 483 (Y): CB 41.920 41.920 41.475 0.445 RESID 483 (Y): H 8.390 8.390 8.193 0.197 RESID 484 (W): N 120.770 120.770 121.938 -1.168 RESID 484 (W): C 170.690 170.690 175.398 -4.708 RESID 484 (W): CA 57.990 57.990 56.095 1.895 RESID 484 (W): CB 33.890 33.890 33.501 0.389 RESID 484 (W): H 9.390 9.390 9.572 -0.182 RESID 486 (F): N 130.520 130.520 127.660 2.860 RESID 486 (F): C 170.400 170.400 173.296 -2.896 RESID 486 (F): CA 57.120 57.120 56.920 0.200 RESID 486 (F): CB 40.990 40.990 41.725 -0.735 RESID 486 (F): H 9.770 9.770 9.434 0.336 RESID 487 (N): N 127.350 127.350 125.652 1.698 RESID 487 (N): C 171.720 171.720 175.723 -4.003 RESID 487 (N): CA 51.960 51.960 51.765 0.195 RESID 487 (N): CB 38.330 38.330 39.493 -1.163 RESID 487 (N): H 7.990 7.990 7.885 0.105 RESID 488 (N): N 125.310 125.310 126.183 -0.873 RESID 488 (N): C 172.670 172.670 176.974 -4.304 RESID 488 (N): CA 54.580 54.580 55.691 -1.111 RESID 488 (N): CB 37.510 37.510 38.377 -0.867 RESID 488 (N): H 8.790 8.790 8.980 -0.190 RESID 489 (Q): N 118.250 118.250 117.824 0.426 RESID 489 (Q): C 174.930 174.930 176.439 -1.509 RESID 489 (Q): CA 56.590 56.590 57.546 -0.956 RESID 489 (Q): CB 26.950 26.950 29.063 -2.113 RESID 489 (Q): H 8.350 8.350 8.506 -0.156 RESID 490 (K): N 117.080 117.080 117.955 -0.875 RESID 490 (K): C 172.560 172.560 176.817 -4.257 RESID 490 (K): CA 55.200 55.200 55.886 -0.686 RESID 490 (K): CB 32.190 32.190 33.757 -1.567 RESID 491 (L): N 116.330 116.330 118.536 -2.206 RESID 491 (L): C 172.100 172.100 174.510 -2.410 RESID 491 (L): CA 54.410 54.410 55.771 -1.361 RESID 491 (L): CB 36.110 36.110 41.132 -5.022 RESID 491 (L): H 7.720 7.720 8.099 -0.379 RESID 492 (K): N 112.210 112.210 116.428 -4.218 RESID 492 (K): C 174.000 174.000 174.692 -0.692 RESID 492 (K): CA 53.920 53.920 54.795 -0.875 RESID 492 (K): CB 35.050 35.050 36.357 -1.307 RESID 493 (V): N 124.290 124.290 125.023 -0.733 RESID 493 (V): C 172.770 172.770 176.053 -3.283 RESID 493 (V): CA 62.620 62.620 62.747 -0.127 RESID 493 (V): CB 31.040 31.040 31.473 -0.433 RESID 493 (V): H 8.140 8.140 8.873 -0.733 RESID 494 (E): N 127.400 127.400 128.757 -1.357 RESID 494 (E): C 171.240 171.240 175.228 -3.988 RESID 494 (E): CA 53.900 53.900 55.621 -1.721 RESID 494 (E): CB 29.460 29.460 29.961 -0.501 RESID 496 (G): N 110.170 110.170 108.084 2.086 RESID 496 (G): C 170.340 170.340 172.757 -2.417 RESID 496 (G): CA 43.790 43.790 45.044 -1.254 RESID 496 (G): H 8.380 8.380 8.850 -0.470 RESID 497 (Y): N 116.700 116.700 119.006 -2.306 RESID 497 (Y): C 170.680 170.680 174.014 -3.334 RESID 497 (Y): CA 55.880 55.880 54.741 1.139 RESID 497 (Y): CB 37.070 37.070 39.671 -2.601 RESID 497 (Y): H 7.100 7.100 7.703 -0.603 RESID 499 (K): N 118.550 118.550 118.880 -0.330 RESID 499 (K): C 172.160 172.160 174.951 -2.791 RESID 499 (K): CA 53.450 53.450 53.955 -0.505 RESID 499 (K): CB 35.360 35.360 35.298 0.062 RESID 501 (A): N 132.310 132.310 131.060 1.250 RESID 501 (A): C 176.620 176.620 178.724 -2.104 RESID 501 (A): CA 52.770 52.770 54.692 -1.922 RESID 501 (A): CB 16.730 16.730 18.872 -2.142 RESID 501 (A): H 8.910 8.910 9.059 -0.149 RESID 502 (L): N 116.370 116.370 118.779 -2.409 RESID 502 (L): C 174.590 174.590 178.596 -4.006 RESID 502 (L): CA 56.520 56.520 57.686 -1.166 RESID 502 (L): CB 38.500 38.500 41.634 -3.134 RESID 502 (L): H 7.090 7.090 7.940 -0.850 RESID 503 (R): N 117.390 117.390 119.654 -2.264 RESID 503 (R): C 175.440 175.440 178.253 -2.813 RESID 503 (R): CA 56.350 56.350 58.995 -2.645 RESID 503 (R): CB 29.270 29.270 30.095 -0.825 RESID 504 (D): N 115.000 115.000 118.238 -3.238 RESID 504 (D): C 174.190 174.190 176.873 -2.683 RESID 504 (D): CA 55.030 55.030 57.358 -2.328 RESID 504 (D): CB 38.490 38.490 41.072 -2.582 RESID 505 (W): N 116.270 116.270 118.570 -2.300 RESID 505 (W): C 174.200 174.200 178.199 -3.999 RESID 505 (W): CA 53.970 53.970 57.938 -3.968 RESID 505 (W): CB 29.670 29.670 29.988 -0.318 RESID 505 (W): H 7.620 7.620 7.430 0.190 RESID 506 (M): N 109.460 109.460 115.715 -6.255 RESID 506 (M): C 172.980 172.980 177.580 -4.600 RESID 506 (M): CA 52.640 52.640 56.136 -3.496 RESID 506 (M): CB 29.630 29.630 32.274 -2.644 RESID 506 (M): H 6.430 6.430 8.095 -1.665 RESID 507 (G): N 106.190 106.190 105.179 1.011 RESID 507 (G): C 173.360 173.360 174.335 -0.975 RESID 507 (G): CA 45.630 45.630 44.888 0.742 RESID 507 (G): H 7.870 7.870 7.858 0.012 RESID 508 (C): N 119.500 119.500 121.721 -2.221 RESID 508 (C): C 170.150 170.150 173.233 -3.083 RESID 508 (C): CA 53.990 53.990 56.278 -2.288 RESID 508 (C): CB 39.270 39.270 26.982 12.288 RESID 508 (C): H 7.790 7.790 8.164 -0.374 N HA C CA CB H RESID 320 (D): -1.328 ----- -1.372 -0.087 -2.357 ----- RESID 321 (G): -3.035 ----- -3.090 0.359 ----- 0.050 RESID 322 (N): -2.139 ----- -3.177 -1.381 -3.139 1.534 RESID 323 (F): -3.749 ----- -1.928 -2.137 -3.832 -1.805 RESID 324 (D): 3.714 ----- -2.350 0.811 -3.107 ----- RESID 325 (T): -6.224 ----- -3.445 -1.912 -5.642 -0.390 RESID 326 (V): -1.630 ----- -3.366 -0.351 0.105 -0.715 RESID 327 (A): -1.124 ----- -2.798 -1.665 -0.376 0.437 RESID 328 (M): 1.671 ----- -2.602 -2.261 ----- -0.818 RESID 329 (L): -1.455 ----- -3.945 -1.841 -3.542 -0.564 RESID 330 (R): 5.810 ----- -2.476 -1.946 ----- ----- RESID 331 (G): 0.376 ----- -3.583 -0.244 ----- -0.148 RESID 332 (E): -0.880 ----- -4.515 -2.049 0.509 ----- RESID 333 (M): -1.041 ----- -2.996 -0.820 -0.942 -0.210 RESID 334 (F): -0.378 ----- -2.821 -1.780 1.339 0.096 RESID 335 (V): -1.455 ----- -2.688 -0.988 0.922 -0.321 RESID 336 (F): -3.978 ----- -0.832 -0.373 -1.548 -1.168 RESID 337 (K): 0.908 ----- -5.251 0.429 -0.208 ----- RESID 338 (E): 6.532 ----- -1.396 -1.534 -3.835 ----- RESID 339 (R): 4.089 ----- -3.268 -0.162 -2.037 ----- RESID 340 (W): 2.646 ----- -2.971 0.089 -1.651 0.389 RESID 341 (F): 0.103 ----- -3.590 -0.765 -0.533 0.300 RESID 342 (W): -4.065 ----- -3.608 -0.161 -0.430 -0.012 RESID 344 (V): -1.092 ----- -2.633 -1.005 -0.245 -0.189 RESID 345 (R): -2.384 ----- -1.987 -0.066 1.517 ----- RESID 346 (N): 0.626 ----- ----- -0.136 ----- 0.688 RESID 347 (N): -1.750 ----- -2.525 -3.122 -2.065 -0.049 RESID 348 (Q): -2.258 ----- -2.615 -1.597 -0.821 -0.797 RESID 349 (V): 0.163 ----- -1.388 0.469 -1.072 -0.060 RESID 350 (M): 2.055 ----- -3.549 -0.734 -1.044 -0.216 RESID 351 (D): -0.807 ----- -3.208 0.213 -1.996 ----- RESID 352 (G): 0.256 ----- -3.863 -1.485 ----- -0.236 RESID 353 (Y): -5.270 ----- -3.748 0.926 -1.919 -0.555 RESID 355 (M): -2.550 ----- -3.808 -0.001 -0.513 0.242 RESID 357 (I): 2.727 ----- -2.037 -0.598 0.893 0.154 RESID 358 (G): 0.173 ----- -2.402 -1.270 ----- 0.077 RESID 359 (Q): -2.555 ----- -4.390 -2.347 -1.316 -0.381 RESID 362 (R): -1.616 ----- -2.750 1.042 -0.350 ----- RESID 363 (G): 2.831 ----- -0.686 -1.335 ----- 0.418 RESID 364 (L): -2.388 ----- ----- 3.608 -2.280 0.017 RESID 366 (A): -6.790 ----- -2.230 -1.847 -0.743 -1.007 RESID 367 (S): -2.538 ----- -0.723 -2.816 -2.465 -0.534 RESID 368 (I): -2.356 ----- -2.336 1.451 -1.572 -0.356 RESID 369 (N): -2.605 ----- ----- 0.008 -2.053 0.338 RESID 370 (T): -4.245 ----- -4.141 -0.719 -5.022 -0.490 RESID 371 (A): 0.196 ----- -1.953 -1.784 0.677 0.073 RESID 372 (Y): -1.353 ----- -4.879 -1.381 0.090 0.447 RESID 373 (E): 2.545 ----- -3.507 -1.750 -1.871 ----- RESID 374 (R): 0.889 ----- -1.627 0.082 -2.254 ----- RESID 375 (K): 1.766 ----- -2.920 -0.065 -2.097 ----- RESID 376 (D): -1.887 ----- -2.953 -2.611 -3.357 ----- RESID 377 (G): 0.371 ----- -1.982 -0.993 ----- 0.248 RESID 378 (K): -1.659 ----- -3.122 1.294 -3.942 ----- RESID 379 (F): 0.878 ----- -3.083 -5.520 -0.481 0.127 RESID 380 (V): 1.635 ----- -2.384 -1.478 -1.520 0.153 RESID 381 (F): -2.876 ----- -1.855 -0.586 0.376 -0.387 RESID 382 (F): -2.558 ----- -0.629 -1.097 -2.748 -0.691 RESID 383 (K): -2.290 ----- -2.941 1.054 -0.616 ----- RESID 384 (G): 4.129 ----- -3.627 -0.665 ----- 0.030 RESID 385 (D): 0.101 ----- -2.971 -1.706 -3.734 ----- RESID 386 (K): -1.558 ----- -2.783 -1.341 1.292 ----- RESID 387 (H): -5.060 ----- -4.081 -0.531 -1.438 -0.644 RESID 388 (W): 0.354 ----- -3.970 1.943 1.044 -0.040 RESID 389 (V): ----- ----- ----- -0.931 -1.078 ----- RESID 391 (D): -3.832 ----- -3.107 -3.151 -1.121 ----- RESID 392 (E): -0.736 ----- ----- -1.078 ----- ----- RESID 394 (S): 1.324 ----- -1.903 -0.600 -2.575 0.332 RESID 395 (L): 7.025 ----- -1.808 0.192 -3.156 0.026 RESID 396 (E): 4.038 ----- -3.381 -0.422 -1.672 ----- RESID 398 (G): 0.158 ----- ----- -0.654 ----- -0.013 RESID 399 (Y): -5.129 ----- -3.688 0.890 -1.318 -0.152 RESID 401 (K): -2.661 ----- -2.002 -1.414 -0.665 ----- RESID 402 (H): 6.749 ----- -1.528 -0.862 -0.163 0.221 RESID 403 (I): 2.860 ----- -1.421 -0.846 -1.122 0.230 RESID 405 (E): -1.802 ----- -1.923 -2.220 -2.490 ----- RESID 406 (L): 2.381 ----- -3.036 1.153 -2.946 0.304 RESID 407 (G): -6.098 ----- -4.281 -1.421 ----- -0.710 RESID 408 (R): -4.301 ----- -2.408 0.076 0.918 ----- RESID 409 (G): -0.943 ----- -2.572 0.082 ----- 0.122 RESID 410 (L): -2.570 ----- -3.651 -0.503 -2.534 -0.118 RESID 412 (T): -8.863 ----- -4.048 -2.735 -0.204 -0.356 RESID 413 (D): -2.555 ----- -4.744 -1.827 -1.850 ----- RESID 414 (K): -0.257 ----- -5.023 -1.520 -2.998 ----- RESID 415 (I): -0.306 ----- -2.950 -1.261 -2.332 0.437 RESID 416 (D): -1.813 ----- -3.222 0.468 -3.368 ----- RESID 417 (A): -6.296 ----- -2.880 -1.930 -3.341 -0.244 RESID 418 (A): 1.894 ----- -3.897 -0.711 1.014 -0.398 RESID 419 (L): -1.760 ----- -3.090 -1.117 -0.886 -0.111 RESID 420 (F): 0.002 ----- -3.727 1.193 -1.772 0.230 RESID 421 (W): 2.297 ----- -5.179 -2.513 -1.303 0.180 RESID 422 (M): -0.687 ----- -3.029 -1.657 -0.623 -0.738 RESID 424 (N): -4.977 ----- -2.233 -1.867 -2.194 -1.007 RESID 425 (G): -0.220 ----- -2.454 0.124 ----- -0.486 RESID 426 (K): -0.891 ----- -5.654 -1.489 -1.089 ----- RESID 427 (T): -4.142 ----- -3.469 -1.363 0.944 -0.478 RESID 428 (Y): -1.178 ----- -3.093 -1.423 0.538 0.051 RESID 429 (F): -4.511 ----- -2.371 -4.036 0.053 -0.699 RESID 430 (F): -2.088 ----- -1.744 -0.797 -1.580 -0.117 RESID 431 (R): -0.277 ----- -3.486 -0.660 -1.717 ----- RESID 432 (G): 3.272 ----- -1.411 -0.575 ----- 0.004 RESID 433 (N): 4.711 ----- -2.367 -1.116 -3.052 0.069 RESID 434 (K): -1.026 ----- -1.744 -2.130 -1.100 ----- RESID 435 (Y): -2.473 ----- -4.089 -0.341 -0.374 -0.211 RESID 436 (Y): -1.483 ----- -3.917 -0.115 -2.782 -0.393 RESID 437 (R): 0.214 ----- -5.103 -0.605 -1.019 ----- RESID 438 (F): 1.804 ----- -3.657 0.376 0.548 0.218 RESID 439 (N): -0.543 ----- -2.651 -0.414 -0.502 -1.002 RESID 440 (E): 0.779 ----- -1.524 -1.128 -0.987 ----- RESID 441 (E): 2.645 ----- -2.327 0.040 -2.199 ----- RESID 442 (L): 1.090 ----- -2.719 -0.909 -2.711 -0.286 RESID 443 (R): 0.696 ----- -2.538 -1.620 -2.750 ----- RESID 444 (A): 0.350 ----- -1.770 -0.460 -2.068 -0.354 RESID 445 (V): 4.256 ----- -2.879 -0.450 -0.467 -0.138 RESID 446 (D): 4.343 ----- -1.678 -0.979 -1.673 ----- RESID 447 (S): 0.746 ----- ----- 0.254 -1.567 0.159 RESID 448 (E): -3.402 ----- -3.004 -1.026 -3.216 ----- RESID 449 (Y): -2.319 ----- -3.698 0.424 -2.572 -0.260 RESID 451 (K): 1.582 ----- -3.655 -0.943 -0.323 ----- RESID 452 (N): 0.019 ----- -3.158 -1.683 -0.228 -0.072 RESID 453 (I): -2.154 ----- -3.665 -0.279 0.625 -0.861 RESID 454 (K): 4.003 ----- -3.117 -1.097 -1.909 ----- RESID 455 (V): 2.260 ----- ----- -0.035 -0.483 -0.016 RESID 458 (G): 1.224 ----- -2.743 -1.738 ----- -0.118 RESID 459 (I): 1.530 ----- -2.697 -6.261 3.616 0.158 RESID 461 (E): -7.290 ----- -2.822 -1.901 -1.587 ----- RESID 462 (S): -4.482 ----- 0.870 -1.561 -0.445 0.064 RESID 464 (R): -5.079 ----- 0.413 -0.899 -2.749 ----- RESID 465 (G): 0.612 ----- -2.466 -1.556 ----- 0.156 RESID 466 (S): 1.146 ----- -2.396 -1.963 -0.768 0.903 RESID 467 (F): -1.088 ----- -3.041 -1.237 -3.602 -0.540 RESID 468 (M): -1.191 ----- -2.095 -0.139 -1.226 0.388 RESID 469 (G): -2.355 ----- -3.576 -0.734 ----- -0.188 RESID 471 (D): 0.152 ----- -2.728 -1.864 -0.595 ----- RESID 473 (V): 8.429 ----- -2.981 0.326 -3.082 -0.057 RESID 474 (F): -2.951 ----- -1.153 -1.730 -0.818 -1.175 RESID 475 (T): 0.463 ----- -3.085 0.224 -1.091 -0.071 RESID 476 (Y): 1.400 ----- -2.781 0.028 -1.173 -0.015 RESID 477 (F): -5.649 ----- -2.279 -1.235 -0.806 -0.746 RESID 478 (Y): -3.972 ----- -2.004 -1.238 -0.884 -0.457 RESID 479 (K): -0.762 ----- -1.278 1.854 0.053 ----- RESID 482 (K): 5.085 ----- -4.082 -0.906 0.151 ----- RESID 483 (Y): -3.463 ----- -3.574 -0.401 0.445 0.197 RESID 484 (W): -1.168 ----- -4.708 1.895 0.389 -0.182 RESID 486 (F): 2.860 ----- -2.896 0.200 -0.735 0.336 RESID 487 (N): 1.698 ----- -4.003 0.195 -1.163 0.105 RESID 488 (N): -0.873 ----- -4.304 -1.111 -0.867 -0.190 RESID 489 (Q): 0.426 ----- -1.509 -0.956 -2.113 -0.156 RESID 490 (K): -0.875 ----- -4.257 -0.686 -1.567 ----- RESID 491 (L): -2.206 ----- -2.410 -1.361 -5.022 -0.379 RESID 492 (K): -4.218 ----- -0.692 -0.875 -1.307 ----- RESID 493 (V): -0.733 ----- -3.283 -0.127 -0.433 -0.733 RESID 494 (E): -1.357 ----- -3.988 -1.721 -0.501 ----- RESID 496 (G): 2.086 ----- -2.417 -1.254 ----- -0.470 RESID 497 (Y): -2.306 ----- -3.334 1.139 -2.601 -0.603 RESID 499 (K): -0.330 ----- -2.791 -0.505 0.062 ----- RESID 501 (A): 1.250 ----- -2.104 -1.922 -2.142 -0.149 RESID 502 (L): -2.409 ----- -4.006 -1.166 -3.134 -0.850 RESID 503 (R): -2.264 ----- -2.813 -2.645 -0.825 ----- RESID 504 (D): -3.238 ----- -2.683 -2.328 -2.582 ----- RESID 505 (W): -2.300 ----- -3.999 -3.968 -0.318 0.190 RESID 506 (M): -6.255 ----- -4.600 -3.496 -2.644 -1.665 RESID 507 (G): 1.011 ----- -0.975 0.742 ----- 0.012 RESID 508 (C): -2.221 ----- -3.083 -2.288 12.288 -0.374 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 163 Average Difference: 0.673 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.069 ppm Count: 156 Average Difference: 2.874 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 164 Average Difference: 0.926 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 2.377 ppm Count: 143 Average Difference: 1.167 +/- 2.078 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 114 Average Difference: 0.185 +/- 0.482 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.219 -1.939 RESID 319 (C): C 172.450 172.450 175.537 -3.087 RESID 319 (C): CA 54.120 54.120 58.663 -4.543 RESID 319 (C): CB 35.790 35.790 25.691 10.099 RESID 319 (C): H 7.840 7.840 8.612 -0.772 RESID 320 (D): N 119.490 119.490 121.182 -1.692 RESID 320 (D): C 175.400 175.400 176.922 -1.522 RESID 320 (D): CA 54.340 54.340 56.431 -2.091 RESID 320 (D): CB 38.850 38.850 41.270 -2.420 RESID 321 (G): N 104.340 104.340 106.966 -2.626 RESID 321 (G): C 170.010 170.010 172.839 -2.829 RESID 321 (G): CA 44.330 44.330 44.048 0.282 RESID 321 (G): H 7.400 7.400 7.285 0.115 RESID 322 (N): N 116.480 116.480 116.671 -0.191 RESID 322 (N): C 171.640 171.640 175.099 -3.459 RESID 322 (N): CA 52.380 52.380 54.169 -1.789 RESID 322 (N): CB 34.920 34.920 37.811 -2.891 RESID 322 (N): H 9.680 9.680 8.396 1.284 RESID 323 (F): N 115.350 115.350 117.938 -2.588 RESID 323 (F): C 174.210 174.210 176.195 -1.985 RESID 323 (F): CA 55.380 55.380 57.803 -2.423 RESID 323 (F): CB 36.620 36.620 39.423 -2.803 RESID 323 (F): H 5.830 5.830 7.407 -1.577 RESID 324 (D): N 123.020 123.020 121.385 1.635 RESID 324 (D): C 173.680 173.680 176.576 -2.896 RESID 324 (D): CA 57.140 57.140 56.993 0.147 RESID 324 (D): CB 40.690 40.690 42.224 -1.534 RESID 325 (T): N 105.520 105.520 110.918 -5.398 RESID 325 (T): C 168.580 168.580 172.095 -3.515 RESID 325 (T): CA 60.900 60.900 62.305 -1.405 RESID 325 (T): CB 65.930 65.930 71.741 -5.811 RESID 325 (T): H 7.510 7.510 7.805 -0.295 RESID 326 (V): N 123.990 123.990 125.486 -1.496 RESID 326 (V): C 170.540 170.540 174.104 -3.564 RESID 326 (V): CA 60.760 60.760 60.705 0.055 RESID 326 (V): CB 34.420 34.420 33.387 1.033 RESID 326 (V): H 7.590 7.590 8.493 -0.903 RESID 327 (A): N 127.500 127.500 128.890 -1.390 RESID 327 (A): C 171.890 171.890 174.726 -2.836 RESID 327 (A): CA 48.790 48.790 49.440 -0.650 RESID 327 (A): CB 22.630 22.630 23.027 -0.397 RESID 327 (A): H 9.320 9.320 8.771 0.549 RESID 328 (M): N 120.340 120.340 118.524 1.816 RESID 328 (M): C 172.020 172.020 174.589 -2.569 RESID 328 (M): CA 51.980 51.980 54.456 -2.476 RESID 328 (M): H 7.590 7.590 8.374 -0.784 RESID 329 (L): N 125.310 125.310 125.606 -0.296 RESID 329 (L): C 173.050 173.050 176.685 -3.635 RESID 329 (L): CA 52.430 52.430 53.944 -1.514 RESID 329 (L): CB 39.490 39.490 42.999 -3.509 RESID 329 (L): H 8.810 8.810 9.354 -0.544 RESID 330 (R): N 128.670 128.670 124.781 3.889 RESID 330 (R): C 174.170 174.170 175.894 -1.724 RESID 330 (R): CA 55.090 55.090 57.593 -2.503 RESID 331 (G): N 103.730 103.730 102.803 0.927 RESID 331 (G): C 170.600 170.600 174.412 -3.812 RESID 331 (G): CA 44.710 44.710 44.768 -0.058 RESID 331 (G): H 8.530 8.530 8.616 -0.086 RESID 332 (E): N 120.620 120.620 121.902 -1.282 RESID 332 (E): C 170.500 170.500 174.879 -4.379 RESID 332 (E): CA 53.020 53.020 55.424 -2.404 RESID 332 (E): CB 31.000 31.000 30.379 0.621 RESID 333 (M): N 123.040 123.040 123.577 -0.537 RESID 333 (M): C 171.330 171.330 174.312 -2.982 RESID 333 (M): CA 54.800 54.800 55.237 -0.437 RESID 333 (M): CB 32.080 32.080 33.459 -1.379 RESID 333 (M): H 8.110 8.110 8.143 -0.033 RESID 334 (F): N 125.980 125.980 125.904 0.076 RESID 334 (F): C 171.160 171.160 173.990 -2.830 RESID 334 (F): CA 55.140 55.140 56.656 -1.516 RESID 334 (F): CB 42.140 42.140 40.406 1.734 RESID 334 (F): H 8.960 8.960 8.846 0.114 RESID 335 (V): N 122.770 122.770 124.310 -1.540 RESID 335 (V): C 172.130 172.130 174.957 -2.827 RESID 335 (V): CA 60.110 60.110 61.261 -1.151 RESID 335 (V): CB 32.790 32.790 31.492 1.298 RESID 335 (V): H 8.600 8.600 8.753 -0.153 RESID 336 (F): N 124.470 124.470 128.895 -4.425 RESID 336 (F): C 173.710 173.710 174.535 -0.825 RESID 336 (F): CA 56.600 56.600 57.281 -0.681 RESID 336 (F): CB 40.360 40.360 41.158 -0.798 RESID 336 (F): H 8.350 8.350 9.220 -0.870 RESID 337 (K): N 124.820 124.820 124.373 0.447 RESID 337 (K): C 171.000 171.000 176.298 -5.298 RESID 337 (K): CA 56.800 56.800 56.204 0.596 RESID 337 (K): CB 35.580 35.580 35.129 0.452 RESID 338 (E): N 132.800 132.800 126.678 6.122 RESID 338 (E): C 174.450 174.450 176.313 -1.863 RESID 338 (E): CA 58.230 58.230 59.677 -1.447 RESID 338 (E): CB 25.610 25.610 28.839 -3.229 RESID 339 (R): N 123.480 123.480 119.040 4.440 RESID 339 (R): C 172.210 172.210 175.370 -3.160 RESID 339 (R): CA 55.350 55.350 55.356 -0.006 RESID 339 (R): CB 28.510 28.510 31.002 -2.492 RESID 340 (W): N 123.870 123.870 120.998 2.872 RESID 340 (W): C 171.350 171.350 174.392 -3.042 RESID 340 (W): CA 56.500 56.500 56.556 -0.056 RESID 340 (W): CB 32.000 32.000 33.874 -1.874 RESID 340 (W): H 8.620 8.620 8.178 0.442 RESID 341 (F): N 115.800 115.800 116.097 -0.297 RESID 341 (F): C 169.600 169.600 173.140 -3.540 RESID 341 (F): CA 54.890 54.890 55.526 -0.636 RESID 341 (F): CB 41.490 41.490 41.861 -0.371 RESID 341 (F): H 8.970 8.970 8.511 0.459 RESID 342 (W): N 116.890 116.890 122.292 -5.402 RESID 342 (W): C 171.160 171.160 175.013 -3.853 RESID 342 (W): CA 56.050 56.050 56.376 -0.326 RESID 342 (W): CB 33.320 33.320 33.163 0.157 RESID 342 (W): H 9.270 9.270 9.060 0.210 RESID 344 (V): N 120.270 120.270 122.004 -1.734 RESID 344 (V): C 171.570 171.570 173.694 -2.124 RESID 344 (V): CA 58.350 58.350 58.965 -0.615 RESID 344 (V): CB 33.170 33.170 32.986 0.184 RESID 344 (V): H 7.650 7.650 7.619 0.031 RESID 345 (R): N 123.680 123.680 126.369 -2.689 RESID 345 (R): C 173.020 173.020 174.738 -1.718 RESID 345 (R): CA 54.760 54.760 55.220 -0.460 RESID 345 (R): CB 32.120 32.120 32.352 -0.233 RESID 346 (N): N 124.330 124.330 123.281 1.049 RESID 346 (N): CA 53.290 53.290 53.456 -0.166 RESID 346 (N): H 9.380 9.380 8.908 0.472 RESID 347 (N): N 112.720 112.720 113.255 -0.535 RESID 347 (N): C 170.830 170.830 173.521 -2.691 RESID 347 (N): CA 51.920 51.920 54.594 -2.674 RESID 347 (N): CB 36.400 36.400 38.186 -1.786 RESID 347 (N): H 8.750 8.750 8.521 0.229 RESID 348 (Q): N 113.940 113.940 116.082 -2.142 RESID 348 (Q): C 171.870 171.870 173.673 -1.803 RESID 348 (Q): CA 52.950 52.950 54.508 -1.558 RESID 348 (Q): CB 31.010 31.010 32.338 -1.328 RESID 348 (Q): H 7.050 7.050 7.686 -0.636 RESID 349 (V): N 124.270 124.270 125.243 -0.973 RESID 349 (V): C 174.380 174.380 175.849 -1.469 RESID 349 (V): CA 62.160 62.160 61.755 0.405 RESID 349 (V): CB 30.660 30.660 32.213 -1.553 RESID 349 (V): H 8.540 8.540 8.574 -0.034 RESID 350 (M): N 128.170 128.170 126.674 1.496 RESID 350 (M): C 173.040 173.040 176.025 -2.985 RESID 350 (M): CA 55.400 55.400 56.257 -0.856 RESID 350 (M): CB 32.370 32.370 33.435 -1.065 RESID 350 (M): H 8.010 8.010 8.542 -0.532 RESID 351 (D): N 121.540 121.540 122.264 -0.724 RESID 351 (D): C 174.270 174.270 177.123 -2.853 RESID 351 (D): CA 55.060 55.060 55.943 -0.883 RESID 351 (D): CB 39.610 39.610 41.336 -1.726 RESID 352 (G): N 110.480 110.480 108.628 1.852 RESID 352 (G): C 169.810 169.810 173.258 -3.448 RESID 352 (G): CA 43.460 43.460 44.829 -1.369 RESID 352 (G): H 8.430 8.430 8.734 -0.304 RESID 353 (Y): N 116.590 116.590 121.030 -4.440 RESID 353 (Y): C 170.540 170.540 174.181 -3.641 RESID 353 (Y): CA 55.880 55.880 54.870 1.010 RESID 353 (Y): CB 36.450 36.450 38.757 -2.307 RESID 353 (Y): H 7.140 7.140 7.534 -0.394 RESID 355 (M): N 119.690 119.690 122.759 -3.069 RESID 355 (M): C 169.770 169.770 173.842 -4.072 RESID 355 (M): CA 51.790 51.790 52.059 -0.269 RESID 355 (M): CB 34.580 34.580 35.476 -0.896 RESID 355 (M): H 8.320 8.320 7.903 0.417 RESID 357 (I): N 128.410 128.410 125.064 3.346 RESID 357 (I): C 175.580 175.580 177.889 -2.309 RESID 357 (I): CA 64.980 64.980 65.773 -0.793 RESID 357 (I): CB 38.690 38.690 37.752 0.938 RESID 357 (I): H 9.000 9.000 8.615 0.385 RESID 358 (G): N 103.620 103.620 103.867 -0.247 RESID 358 (G): C 172.130 172.130 174.820 -2.690 RESID 358 (G): CA 44.490 44.490 46.090 -1.600 RESID 358 (G): H 8.620 8.620 8.611 0.009 RESID 359 (Q): N 116.900 116.900 119.554 -2.654 RESID 359 (Q): C 172.420 172.420 177.116 -4.696 RESID 359 (Q): CA 55.160 55.160 57.495 -2.335 RESID 359 (Q): CB 27.940 27.940 29.162 -1.222 RESID 359 (Q): H 7.320 7.320 7.698 -0.378 RESID 362 (R): N 123.330 123.330 125.197 -1.867 RESID 362 (R): C 173.930 173.930 176.780 -2.850 RESID 362 (R): CA 58.710 58.710 57.765 0.945 RESID 362 (R): CB 28.120 28.120 29.167 -1.047 RESID 363 (G): N 113.280 113.280 111.010 2.270 RESID 363 (G): C 172.320 172.320 172.686 -0.366 RESID 363 (G): CA 43.440 43.440 44.755 -1.315 RESID 363 (G): H 8.560 8.560 8.151 0.409 RESID 364 (L): N 120.390 120.390 123.251 -2.861 RESID 364 (L): CA 55.550 55.550 51.557 3.993 RESID 364 (L): CB 39.720 39.720 42.968 -3.248 RESID 364 (L): H 7.630 7.630 7.639 -0.009 RESID 366 (A): N 112.730 112.730 118.921 -6.191 RESID 366 (A): C 174.680 174.680 177.034 -2.354 RESID 366 (A): CA 49.610 49.610 51.256 -1.646 RESID 366 (A): CB 19.060 19.060 20.246 -1.186 RESID 366 (A): H 7.000 7.000 8.056 -1.056 RESID 367 (S): N 112.050 112.050 113.465 -1.415 RESID 367 (S): C 173.030 173.030 173.839 -0.809 RESID 367 (S): CA 57.110 57.110 59.725 -2.615 RESID 367 (S): CB 59.200 59.200 61.250 -2.050 RESID 367 (S): H 8.090 8.090 8.594 -0.504 RESID 368 (I): N 114.470 114.470 115.632 -1.162 RESID 368 (I): C 172.110 172.110 174.396 -2.286 RESID 368 (I): CA 60.510 60.510 59.183 1.327 RESID 368 (I): CB 37.590 37.590 38.896 -1.306 RESID 368 (I): H 7.600 7.600 7.802 -0.202 RESID 369 (N): N 114.340 114.340 118.403 -4.063 RESID 369 (N): CA 54.010 54.010 54.554 -0.544 RESID 369 (N): CB 40.450 40.450 42.294 -1.844 RESID 369 (N): H 9.190 9.190 8.928 0.262 RESID 370 (T): N 109.290 109.290 109.805 -0.515 RESID 370 (T): C 167.900 167.900 172.148 -4.248 RESID 370 (T): CA 61.130 61.130 61.077 0.053 RESID 370 (T): CB 67.520 67.520 72.651 -5.131 RESID 370 (T): H 7.470 7.470 7.846 -0.376 RESID 371 (A): N 126.300 126.300 123.687 2.613 RESID 371 (A): C 172.740 172.740 174.769 -2.029 RESID 371 (A): CA 49.920 49.920 51.965 -2.045 RESID 371 (A): CB 22.420 22.420 21.611 0.808 RESID 371 (A): H 8.670 8.670 8.386 0.284 RESID 372 (Y): N 117.070 117.070 116.918 0.152 RESID 372 (Y): C 167.960 167.960 173.018 -5.058 RESID 372 (Y): CA 55.360 55.360 56.732 -1.372 RESID 372 (Y): CB 39.450 39.450 39.844 -0.394 RESID 372 (Y): H 8.850 8.850 7.844 1.006 RESID 373 (E): N 122.650 122.650 121.798 0.852 RESID 373 (E): C 172.140 172.140 175.834 -3.694 RESID 373 (E): CA 53.000 53.000 54.613 -1.613 RESID 373 (E): CB 30.020 30.020 31.310 -1.290 RESID 374 (R): N 123.910 123.910 125.889 -1.979 RESID 374 (R): C 174.590 174.590 176.318 -1.728 RESID 374 (R): CA 53.660 53.660 54.026 -0.366 RESID 374 (R): CB 29.900 29.900 31.782 -1.882 RESID 375 (K): N 121.670 121.670 119.247 2.423 RESID 375 (K): C 174.370 174.370 177.613 -3.243 RESID 375 (K): CA 58.770 58.770 59.183 -0.413 RESID 375 (K): CB 30.340 30.340 32.347 -2.007 RESID 376 (D): N 114.870 114.870 115.242 -0.372 RESID 376 (D): C 174.310 174.310 176.831 -2.521 RESID 376 (D): CA 52.210 52.210 54.532 -2.322 RESID 376 (D): CB 38.190 38.190 41.066 -2.876 RESID 377 (G): N 109.050 109.050 108.261 0.789 RESID 377 (G): C 171.700 171.700 173.672 -1.972 RESID 377 (G): CA 43.560 43.560 44.479 -0.919 RESID 377 (G): H 7.920 7.920 7.279 0.641 RESID 378 (K): N 119.440 119.440 121.652 -2.212 RESID 378 (K): C 172.100 172.100 175.469 -3.369 RESID 378 (K): CA 55.820 55.820 56.367 -0.547 RESID 378 (K): CB 30.130 30.130 33.050 -2.920 RESID 379 (F): N 119.230 119.230 119.636 -0.406 RESID 379 (F): C 171.750 171.750 174.747 -2.997 RESID 379 (F): CA 51.660 51.660 56.188 -4.528 RESID 379 (F): CB 38.840 38.840 39.082 -0.242 RESID 379 (F): H 8.500 8.500 8.493 0.007 RESID 380 (V): N 123.080 123.080 123.433 -0.353 RESID 380 (V): C 171.660 171.660 174.769 -3.109 RESID 380 (V): CA 59.300 59.300 61.187 -1.887 RESID 380 (V): CB 30.940 30.940 31.166 -0.227 RESID 380 (V): H 8.740 8.740 8.339 0.401 RESID 381 (F): N 122.010 122.010 127.042 -5.032 RESID 381 (F): C 172.770 172.770 174.844 -2.074 RESID 381 (F): CA 55.060 55.060 56.295 -1.235 RESID 381 (F): CB 42.870 42.870 41.144 1.726 RESID 381 (F): H 8.710 8.710 9.269 -0.559 RESID 382 (F): N 119.140 119.140 123.044 -3.904 RESID 382 (F): C 173.300 173.300 174.189 -0.889 RESID 382 (F): CA 56.280 56.280 57.269 -0.989 RESID 382 (F): CB 40.680 40.680 43.072 -2.392 RESID 382 (F): H 8.780 8.780 9.529 -0.749 RESID 383 (K): N 121.980 121.980 123.763 -1.783 RESID 383 (K): C 173.400 173.400 176.799 -3.399 RESID 383 (K): CA 56.600 56.600 55.761 0.839 RESID 383 (K): CB 33.860 33.860 34.623 -0.763 RESID 384 (G): N 121.230 121.230 118.166 3.064 RESID 384 (G): C 170.470 170.470 173.590 -3.120 RESID 384 (G): CA 46.330 46.330 47.097 -0.767 RESID 384 (G): H 9.090 9.090 9.554 -0.464 RESID 385 (D): N 123.940 123.940 123.524 0.416 RESID 385 (D): C 172.720 172.720 175.502 -2.782 RESID 385 (D): CA 52.120 52.120 53.521 -1.401 RESID 385 (D): CB 37.900 37.900 41.608 -3.708 RESID 386 (K): N 118.020 118.020 119.657 -1.637 RESID 386 (K): C 172.130 172.130 174.722 -2.592 RESID 386 (K): CA 53.240 53.240 54.567 -1.327 RESID 386 (K): CB 36.030 36.030 34.789 1.241 RESID 387 (H): N 112.460 112.460 117.212 -4.752 RESID 387 (H): C 169.230 169.230 173.129 -3.899 RESID 387 (H): CA 53.270 53.270 53.997 -0.727 RESID 387 (H): CB 30.880 30.880 32.534 -1.654 RESID 387 (H): H 8.180 8.180 8.744 -0.564 RESID 388 (W): N 121.170 121.170 121.564 -0.394 RESID 388 (W): C 170.610 170.610 174.580 -3.970 RESID 388 (W): CA 58.100 58.100 56.014 2.086 RESID 388 (W): CB 34.210 34.210 32.969 1.241 RESID 388 (W): H 9.160 9.160 9.311 -0.151 RESID 389 (V): CA 59.630 59.630 60.696 -1.066 RESID 389 (V): CB 31.780 31.780 32.124 -0.344 RESID 391 (D): N 121.310 121.310 125.177 -3.867 RESID 391 (D): C 173.460 173.460 176.412 -2.952 RESID 391 (D): CA 51.080 51.080 53.387 -2.307 RESID 391 (D): CB 39.890 39.890 41.581 -1.691 RESID 392 (E): N 124.540 124.540 125.589 -1.049 RESID 392 (E): CA 58.220 58.220 59.302 -1.082 RESID 394 (S): N 116.210 116.210 115.374 0.836 RESID 394 (S): C 170.920 170.920 173.051 -2.131 RESID 394 (S): CA 56.680 56.680 57.329 -0.649 RESID 394 (S): CB 62.780 62.780 65.660 -2.880 RESID 394 (S): H 8.210 8.210 8.068 0.142 RESID 395 (L): N 133.510 133.510 125.106 8.404 RESID 395 (L): C 173.970 173.970 175.821 -1.851 RESID 395 (L): CA 54.170 54.170 54.057 0.113 RESID 395 (L): CB 39.540 39.540 42.323 -2.783 RESID 395 (L): H 8.640 8.640 8.660 -0.020 RESID 396 (E): N 130.330 130.330 126.878 3.452 RESID 396 (E): C 171.360 171.360 174.731 -3.371 RESID 396 (E): CA 54.100 54.100 54.253 -0.153 RESID 396 (E): CB 28.120 28.120 30.042 -1.922 RESID 398 (G): N 109.700 109.700 108.633 1.067 RESID 398 (G): CA 44.040 44.040 44.627 -0.587 RESID 398 (G): H 8.540 8.540 8.533 0.007 RESID 399 (Y): N 117.160 117.160 122.085 -4.925 RESID 399 (Y): C 170.500 170.500 174.175 -3.675 RESID 399 (Y): CA 55.970 55.970 54.927 1.043 RESID 399 (Y): CB 36.750 36.750 38.184 -1.434 RESID 399 (Y): H 7.290 7.290 7.438 -0.148 RESID 401 (K): N 116.010 116.010 119.854 -3.844 RESID 401 (K): C 173.160 173.160 175.398 -2.238 RESID 401 (K): CA 53.050 53.050 54.262 -1.212 RESID 401 (K): CB 36.600 36.600 36.649 -0.049 RESID 402 (H): N 125.670 125.670 118.505 7.165 RESID 402 (H): C 175.960 175.960 177.726 -1.766 RESID 402 (H): CA 56.810 56.810 57.694 -0.884 RESID 402 (H): CB 29.700 29.700 30.822 -1.122 RESID 402 (H): H 9.090 9.090 8.698 0.392 RESID 403 (I): N 125.460 125.460 121.613 3.847 RESID 403 (I): C 175.500 175.500 177.538 -2.038 RESID 403 (I): CA 64.820 64.820 65.228 -0.408 RESID 403 (I): CB 36.370 36.370 37.829 -1.459 RESID 403 (I): H 8.360 8.360 8.375 -0.015 RESID 405 (E): N 115.940 115.940 118.003 -2.063 RESID 405 (E): C 175.530 175.530 177.079 -1.549 RESID 405 (E): CA 55.550 55.550 57.028 -1.478 RESID 405 (E): CB 27.770 27.770 29.938 -2.168 RESID 406 (L): N 122.370 122.370 119.897 2.473 RESID 406 (L): C 173.990 173.990 176.646 -2.656 RESID 406 (L): CA 56.460 56.460 55.709 0.750 RESID 406 (L): CB 40.450 40.450 42.975 -2.525 RESID 406 (L): H 7.790 7.790 7.437 0.353 RESID 407 (G): N 100.420 100.420 103.506 -3.086 RESID 407 (G): C 168.370 168.370 172.117 -3.747 RESID 407 (G): CA 43.710 43.710 44.974 -1.264 RESID 407 (G): H 6.570 6.570 7.170 -0.600 RESID 408 (R): N 119.880 119.880 121.497 -1.617 RESID 408 (R): C 174.320 174.320 176.713 -2.393 RESID 408 (R): CA 55.360 55.360 54.167 1.192 RESID 408 (R): CB 30.230 30.230 30.126 0.104 RESID 409 (G): N 110.180 110.180 112.529 -2.349 RESID 409 (G): C 171.480 171.480 173.911 -2.431 RESID 409 (G): CA 44.660 44.660 44.658 0.002 RESID 409 (G): H 8.470 8.470 8.431 0.039 RESID 410 (L): N 120.260 120.260 122.594 -2.334 RESID 410 (L): C 171.460 171.460 174.945 -3.485 RESID 410 (L): CA 51.350 51.350 51.986 -0.636 RESID 410 (L): CB 39.050 39.050 41.541 -2.491 RESID 410 (L): H 7.370 7.370 7.245 0.125 RESID 412 (T): N 107.350 107.350 115.508 -8.158 RESID 412 (T): C 171.370 171.370 175.012 -3.642 RESID 412 (T): CA 60.430 60.430 62.758 -2.328 RESID 412 (T): CB 68.450 68.450 68.680 -0.230 RESID 412 (T): H 8.020 8.020 8.375 -0.355 RESID 413 (D): N 119.010 119.010 120.967 -1.957 RESID 413 (D): C 171.650 171.650 176.238 -4.588 RESID 413 (D): CA 53.640 53.640 55.100 -1.460 RESID 413 (D): CB 39.170 39.170 41.120 -1.950 RESID 414 (K): N 116.840 116.840 116.785 0.055 RESID 414 (K): C 169.410 169.410 174.513 -5.103 RESID 414 (K): CA 54.200 54.200 55.714 -1.514 RESID 414 (K): CB 31.610 31.610 34.553 -2.943 RESID 415 (I): N 118.470 118.470 119.737 -1.267 RESID 415 (I): C 172.080 172.080 174.992 -2.912 RESID 415 (I): CA 58.060 58.060 59.456 -1.396 RESID 415 (I): CB 38.030 38.030 39.509 -1.479 RESID 415 (I): H 8.990 8.990 8.639 0.351 RESID 416 (D): N 122.450 122.450 126.326 -3.876 RESID 416 (D): C 172.090 172.090 175.597 -3.507 RESID 416 (D): CA 56.180 56.180 56.539 -0.359 RESID 416 (D): CB 40.360 40.360 42.640 -2.280 RESID 417 (A): N 113.150 113.150 119.661 -6.511 RESID 417 (A): C 171.870 171.870 174.620 -2.750 RESID 417 (A): CA 50.320 50.320 51.905 -1.585 RESID 417 (A): CB 19.100 19.100 22.085 -2.985 RESID 417 (A): H 7.370 7.370 7.537 -0.167 RESID 418 (A): N 124.680 124.680 122.164 2.516 RESID 418 (A): C 171.250 171.250 175.275 -4.025 RESID 418 (A): CA 49.990 49.990 50.565 -0.574 RESID 418 (A): CB 21.570 21.570 21.292 0.278 RESID 418 (A): H 8.000 8.000 8.370 -0.370 RESID 419 (L): N 123.840 123.840 122.711 1.129 RESID 419 (L): C 171.530 171.530 174.293 -2.763 RESID 419 (L): CA 52.160 52.160 54.117 -1.957 RESID 419 (L): CB 44.410 44.410 46.922 -2.512 RESID 419 (L): H 8.770 8.770 8.924 -0.154 RESID 420 (F): N 128.490 128.490 125.582 2.908 RESID 420 (F): C 171.110 171.110 174.589 -3.479 RESID 420 (F): CA 57.140 57.140 55.848 1.292 RESID 420 (F): CB 38.020 38.020 40.847 -2.827 RESID 420 (F): H 8.970 8.970 8.448 0.522 RESID 421 (W): N 134.400 134.400 131.912 2.488 RESID 421 (W): C 170.620 170.620 175.606 -4.986 RESID 421 (W): CA 54.450 54.450 57.453 -3.003 RESID 421 (W): CB 27.920 27.920 29.314 -1.394 RESID 421 (W): H 8.980 8.980 9.281 -0.301 RESID 422 (M): N 124.640 124.640 124.456 0.184 RESID 422 (M): C 171.890 171.890 175.763 -3.873 RESID 422 (M): CA 58.440 58.440 61.010 -2.570 RESID 422 (M): CB 29.010 29.010 29.933 -0.923 RESID 422 (M): H 6.990 6.990 7.885 -0.895 RESID 424 (N): N 108.180 108.180 112.225 -4.045 RESID 424 (N): C 173.660 173.660 175.835 -2.175 RESID 424 (N): CA 50.510 50.510 52.285 -1.775 RESID 424 (N): CB 38.140 38.140 38.745 -0.605 RESID 424 (N): H 6.970 6.970 7.932 -0.962 RESID 425 (G): N 109.250 109.250 109.677 -0.427 RESID 425 (G): C 171.710 171.710 173.969 -2.259 RESID 425 (G): CA 45.650 45.650 46.020 -0.370 RESID 425 (G): H 8.190 8.190 8.330 -0.140 RESID 426 (K): N 121.410 121.410 120.288 1.122 RESID 426 (K): C 170.680 170.680 175.620 -4.940 RESID 426 (K): CA 53.910 53.910 54.264 -0.354 RESID 426 (K): CB 32.100 32.100 34.143 -2.043 RESID 427 (T): N 115.760 115.760 121.080 -5.320 RESID 427 (T): C 170.690 170.690 173.816 -3.126 RESID 427 (T): CA 60.170 60.170 62.248 -2.078 RESID 427 (T): CB 69.720 69.720 69.129 0.591 RESID 427 (T): H 7.970 7.970 8.504 -0.534 RESID 428 (Y): N 124.420 124.420 125.358 -0.938 RESID 428 (Y): C 171.450 171.450 174.197 -2.747 RESID 428 (Y): CA 54.820 54.820 56.087 -1.267 RESID 428 (Y): CB 39.570 39.570 40.813 -1.243 RESID 428 (Y): H 9.400 9.400 9.468 -0.068 RESID 429 (F): N 119.010 119.010 122.501 -3.491 RESID 429 (F): C 172.380 172.380 174.404 -2.024 RESID 429 (F): CA 53.640 53.640 56.643 -3.003 RESID 429 (F): CB 40.240 40.240 41.343 -1.103 RESID 429 (F): H 8.550 8.550 9.238 -0.688 RESID 430 (F): N 122.000 122.000 123.728 -1.728 RESID 430 (F): C 172.420 172.420 174.147 -1.727 RESID 430 (F): CA 56.280 56.280 57.057 -0.777 RESID 430 (F): CB 39.400 39.400 41.322 -1.922 RESID 430 (F): H 9.260 9.260 9.500 -0.240 RESID 431 (R): N 123.290 123.290 123.643 -0.353 RESID 431 (R): C 173.080 173.080 176.539 -3.459 RESID 431 (R): CA 53.920 53.920 54.481 -0.561 RESID 431 (R): CB 30.370 30.370 31.604 -1.234 RESID 432 (G): N 121.860 121.860 118.205 3.655 RESID 432 (G): C 171.980 171.980 173.927 -1.947 RESID 432 (G): CA 46.490 46.490 47.026 -0.536 RESID 432 (G): H 9.930 9.930 9.876 0.054 RESID 433 (N): N 127.000 127.000 122.960 4.040 RESID 433 (N): C 172.050 172.050 174.467 -2.417 RESID 433 (N): CA 50.730 50.730 52.488 -1.758 RESID 433 (N): CB 36.350 36.350 39.113 -2.763 RESID 433 (N): H 8.440 8.440 8.444 -0.004 RESID 434 (K): N 119.690 119.690 121.124 -1.434 RESID 434 (K): C 172.350 172.350 174.277 -1.927 RESID 434 (K): CA 53.660 53.660 55.189 -1.529 RESID 434 (K): CB 36.440 36.440 35.697 0.743 RESID 435 (Y): N 116.080 116.080 120.268 -4.188 RESID 435 (Y): C 169.690 169.690 173.556 -3.866 RESID 435 (Y): CA 54.850 54.850 55.381 -0.531 RESID 435 (Y): CB 41.040 41.040 41.120 -0.080 RESID 435 (Y): H 8.840 8.840 8.667 0.173 RESID 436 (Y): N 118.380 118.380 121.503 -3.123 RESID 436 (Y): C 170.720 170.720 174.660 -3.940 RESID 436 (Y): CA 56.300 56.300 56.393 -0.093 RESID 436 (Y): CB 39.600 39.600 42.538 -2.938 RESID 436 (Y): H 9.200 9.200 9.454 -0.254 RESID 437 (R): N 124.500 124.500 124.119 0.381 RESID 437 (R): C 169.600 169.600 174.603 -5.003 RESID 437 (R): CA 54.200 54.200 54.456 -0.256 RESID 437 (R): CB 29.870 29.870 31.142 -1.272 RESID 438 (F): N 130.100 130.100 127.791 2.309 RESID 438 (F): C 169.500 169.500 173.159 -3.659 RESID 438 (F): CA 56.250 56.250 56.661 -0.411 RESID 438 (F): CB 41.900 41.900 41.654 0.246 RESID 438 (F): H 9.480 9.480 9.141 0.339 RESID 439 (N): N 125.960 125.960 125.291 0.669 RESID 439 (N): C 172.650 172.650 175.201 -2.551 RESID 439 (N): CA 50.680 50.680 51.301 -0.621 RESID 439 (N): CB 37.910 37.910 39.482 -1.572 RESID 439 (N): H 7.610 7.610 8.353 -0.743 RESID 440 (E): N 125.770 125.770 125.684 0.086 RESID 440 (E): C 175.540 175.540 177.285 -1.745 RESID 440 (E): CA 57.760 57.760 59.835 -2.075 RESID 440 (E): CB 28.320 28.320 29.488 -1.168 RESID 441 (E): N 119.290 119.290 116.332 2.958 RESID 441 (E): C 175.520 175.520 177.010 -1.490 RESID 441 (E): CA 58.290 58.290 58.153 0.137 RESID 441 (E): CB 27.540 27.540 29.209 -1.669 RESID 442 (L): N 117.230 117.230 118.193 -0.963 RESID 442 (L): C 173.760 173.760 177.246 -3.486 RESID 442 (L): CA 53.190 53.190 54.890 -1.700 RESID 442 (L): CB 40.410 40.410 43.541 -3.131 RESID 442 (L): H 7.240 7.240 7.513 -0.273 RESID 443 (R): N 115.940 115.940 116.158 -0.218 RESID 443 (R): C 172.310 172.310 174.577 -2.267 RESID 443 (R): CA 55.520 55.520 56.793 -1.273 RESID 443 (R): CB 24.640 24.640 28.645 -4.005 RESID 444 (A): N 118.710 118.710 118.206 0.504 RESID 444 (A): C 173.970 173.970 175.368 -1.398 RESID 444 (A): CA 50.190 50.190 51.508 -1.318 RESID 444 (A): CB 20.880 20.880 22.735 -1.855 RESID 444 (A): H 6.940 6.940 7.145 -0.205 RESID 445 (V): N 124.050 124.050 119.167 4.883 RESID 445 (V): C 172.770 172.770 176.252 -3.482 RESID 445 (V): CA 61.800 61.800 61.891 -0.091 RESID 445 (V): CB 31.490 31.490 32.120 -0.630 RESID 445 (V): H 8.190 8.190 8.214 -0.024 RESID 446 (D): N 128.650 128.650 125.921 2.729 RESID 446 (D): C 174.230 174.230 175.546 -1.316 RESID 446 (D): CA 54.170 54.170 55.175 -1.005 RESID 446 (D): CB 40.640 40.640 42.048 -1.408 RESID 447 (S): N 115.550 115.550 114.598 0.952 RESID 447 (S): CA 59.650 59.650 59.319 0.331 RESID 447 (S): CB 62.220 62.220 63.750 -1.530 RESID 447 (S): H 8.400 8.400 8.146 0.254 RESID 448 (E): N 116.070 116.070 117.495 -1.425 RESID 448 (E): C 171.320 171.320 174.711 -3.391 RESID 448 (E): CA 56.740 56.740 57.496 -0.756 RESID 448 (E): CB 25.820 25.820 27.963 -2.143 RESID 449 (Y): N 116.070 116.070 117.950 -1.880 RESID 449 (Y): C 170.400 170.400 173.905 -3.505 RESID 449 (Y): CA 55.960 55.960 55.209 0.751 RESID 449 (Y): CB 36.930 36.930 40.335 -3.405 RESID 449 (Y): H 7.450 7.450 7.873 -0.423 RESID 451 (K): N 118.500 118.500 117.582 0.918 RESID 451 (K): C 171.490 171.490 175.425 -3.935 RESID 451 (K): CA 53.420 53.420 54.426 -1.006 RESID 451 (K): CB 35.480 35.480 34.742 0.738 RESID 452 (N): N 120.060 120.060 119.790 0.270 RESID 452 (N): C 173.910 173.910 177.187 -3.277 RESID 452 (N): CA 52.780 52.780 53.367 -0.587 RESID 452 (N): CB 38.880 38.880 38.630 0.250 RESID 452 (N): H 8.480 8.480 8.475 0.005 RESID 453 (I): N 124.000 124.000 127.255 -3.255 RESID 453 (I): C 173.170 173.170 176.944 -3.774 RESID 453 (I): CA 63.060 63.060 63.487 -0.427 RESID 453 (I): CB 38.930 38.930 38.231 0.699 RESID 453 (I): H 8.390 8.390 9.177 -0.787 RESID 454 (K): N 123.470 123.470 119.690 3.780 RESID 454 (K): C 174.400 174.400 177.782 -3.382 RESID 454 (K): CA 57.370 57.370 58.617 -1.247 RESID 454 (K): CB 30.070 30.070 32.012 -1.942 RESID 455 (V): N 118.870 118.870 116.311 2.559 RESID 455 (V): CA 64.620 64.620 65.357 -0.737 RESID 455 (V): CB 31.280 31.280 32.005 -0.725 RESID 455 (V): H 7.440 7.440 7.817 -0.377 RESID 458 (G): N 113.440 113.440 112.830 0.610 RESID 458 (G): C 171.660 171.660 174.390 -2.730 RESID 458 (G): CA 43.320 43.320 44.979 -1.659 RESID 458 (G): H 8.570 8.570 8.589 -0.019 RESID 459 (I): N 125.290 125.290 124.068 1.222 RESID 459 (I): C 171.640 171.640 174.265 -2.625 RESID 459 (I): CA 50.850 50.850 57.224 -6.375 RESID 459 (I): CB 40.940 40.940 37.407 3.533 RESID 459 (I): H 7.920 7.920 7.696 0.224 RESID 461 (E): N 112.780 112.780 120.150 -7.370 RESID 461 (E): C 173.420 173.420 176.111 -2.691 RESID 461 (E): CA 54.490 54.490 56.381 -1.891 RESID 461 (E): CB 28.310 28.310 30.204 -1.894 RESID 462 (S): N 112.080 112.080 116.252 -4.172 RESID 462 (S): C 173.440 173.440 172.577 0.863 RESID 462 (S): CA 57.140 57.140 58.175 -1.035 RESID 462 (S): CB 61.250 61.250 62.119 -0.869 RESID 462 (S): H 8.430 8.430 8.347 0.083 RESID 464 (R): N 112.600 112.600 116.864 -4.264 RESID 464 (R): C 175.580 175.580 175.513 0.067 RESID 464 (R): CA 53.890 53.890 54.665 -0.775 RESID 464 (R): CB 30.160 30.160 32.202 -2.042 RESID 465 (G): N 107.330 107.330 107.111 0.219 RESID 465 (G): C 169.370 169.370 171.870 -2.500 RESID 465 (G): CA 44.460 44.460 45.982 -1.522 RESID 465 (G): H 7.830 7.830 7.651 0.179 RESID 466 (S): N 118.470 118.470 117.204 1.266 RESID 466 (S): C 170.800 170.800 173.200 -2.400 RESID 466 (S): CA 55.030 55.030 56.874 -1.844 RESID 466 (S): CB 63.420 63.420 64.281 -0.861 RESID 466 (S): H 9.370 9.370 8.579 0.791 RESID 467 (F): N 119.370 119.370 120.646 -1.276 RESID 467 (F): C 170.940 170.940 174.076 -3.136 RESID 467 (F): CA 54.910 54.910 56.084 -1.174 RESID 467 (F): CB 38.560 38.560 42.176 -3.616 RESID 467 (F): H 8.050 8.050 8.694 -0.644 RESID 468 (M): N 121.000 121.000 122.979 -1.979 RESID 468 (M): C 174.340 174.340 176.092 -1.752 RESID 468 (M): CA 54.890 54.890 55.005 -0.115 RESID 468 (M): CB 33.420 33.420 34.818 -1.398 RESID 468 (M): H 9.290 9.290 8.800 0.490 RESID 469 (G): N 109.250 109.250 110.402 -1.152 RESID 469 (G): C 172.270 172.270 175.569 -3.299 RESID 469 (G): CA 44.080 44.080 44.418 -0.338 RESID 469 (G): H 8.890 8.890 9.064 -0.174 RESID 471 (D): N 119.270 119.270 118.800 0.470 RESID 471 (D): C 173.540 173.540 176.148 -2.608 RESID 471 (D): CA 52.330 52.330 53.805 -1.475 RESID 471 (D): CB 40.220 40.220 40.504 -0.284 RESID 473 (V): N 123.700 123.700 108.416 15.284 RESID 473 (V): C 172.150 172.150 174.858 -2.708 RESID 473 (V): CA 64.390 64.390 62.373 2.017 RESID 473 (V): CB 30.340 30.340 33.034 -2.694 RESID 473 (V): H 8.160 8.160 8.355 -0.195 RESID 474 (F): N 115.610 115.610 120.661 -5.051 RESID 474 (F): C 173.070 173.070 173.974 -0.904 RESID 474 (F): CA 55.170 55.170 56.050 -0.880 RESID 474 (F): CB 41.090 41.090 41.331 -0.242 RESID 474 (F): H 7.700 7.700 8.929 -1.229 RESID 475 (T): N 119.160 119.160 120.539 -1.379 RESID 475 (T): C 169.600 169.600 172.999 -3.399 RESID 475 (T): CA 61.740 61.740 61.499 0.241 RESID 475 (T): CB 69.930 69.930 70.405 -0.475 RESID 475 (T): H 9.230 9.230 9.235 -0.005 RESID 476 (Y): N 124.650 124.650 124.613 0.037 RESID 476 (Y): C 171.710 171.710 174.787 -3.077 RESID 476 (Y): CA 55.920 55.920 56.350 -0.430 RESID 476 (Y): CB 39.570 39.570 39.586 -0.016 RESID 476 (Y): H 9.090 9.090 9.227 -0.137 RESID 477 (F): N 116.510 116.510 123.534 -7.024 RESID 477 (F): C 172.140 172.140 174.364 -2.224 RESID 477 (F): CA 55.440 55.440 56.751 -1.311 RESID 477 (F): CB 41.910 41.910 42.076 -0.166 RESID 477 (F): H 8.560 8.560 9.615 -1.055 RESID 478 (Y): N 121.900 121.900 127.549 -5.649 RESID 478 (Y): C 171.560 171.560 173.648 -2.088 RESID 478 (Y): CA 55.640 55.640 57.017 -1.377 RESID 478 (Y): CB 41.640 41.640 41.876 -0.236 RESID 478 (Y): H 8.900 8.900 9.359 -0.459 RESID 479 (K): N 127.120 127.120 128.488 -1.368 RESID 479 (K): C 174.000 174.000 175.294 -1.294 RESID 479 (K): CA 57.780 57.780 55.990 1.790 RESID 479 (K): CB 34.960 34.960 34.800 0.160 RESID 482 (K): N 123.810 123.810 118.142 5.668 RESID 482 (K): C 170.590 170.590 174.566 -3.976 RESID 482 (K): CA 54.310 54.310 54.944 -0.634 RESID 482 (K): CB 35.710 35.710 35.506 0.204 RESID 483 (Y): N 113.720 113.720 117.766 -4.046 RESID 483 (Y): C 169.810 169.810 173.543 -3.733 RESID 483 (Y): CA 54.790 54.790 55.237 -0.447 RESID 483 (Y): CB 41.920 41.920 41.433 0.487 RESID 483 (Y): H 8.390 8.390 8.201 0.189 RESID 484 (W): N 120.770 120.770 123.257 -2.487 RESID 484 (W): C 170.690 170.690 175.407 -4.717 RESID 484 (W): CA 57.990 57.990 56.159 1.831 RESID 484 (W): CB 33.890 33.890 33.232 0.658 RESID 484 (W): H 9.390 9.390 9.707 -0.317 RESID 486 (F): N 130.520 130.520 127.868 2.652 RESID 486 (F): C 170.400 170.400 173.400 -3.000 RESID 486 (F): CA 57.120 57.120 57.371 -0.251 RESID 486 (F): CB 40.990 40.990 40.914 0.076 RESID 486 (F): H 9.770 9.770 9.437 0.333 RESID 487 (N): N 127.350 127.350 126.876 0.474 RESID 487 (N): C 171.720 171.720 175.826 -4.106 RESID 487 (N): CA 51.960 51.960 52.346 -0.386 RESID 487 (N): CB 38.330 38.330 39.191 -0.862 RESID 487 (N): H 7.990 7.990 7.909 0.081 RESID 488 (N): N 125.310 125.310 126.689 -1.379 RESID 488 (N): C 172.670 172.670 176.845 -4.175 RESID 488 (N): CA 54.580 54.580 55.858 -1.278 RESID 488 (N): CB 37.510 37.510 38.257 -0.747 RESID 488 (N): H 8.790 8.790 8.938 -0.148 RESID 489 (Q): N 118.250 118.250 119.278 -1.028 RESID 489 (Q): C 174.930 174.930 177.044 -2.114 RESID 489 (Q): CA 56.590 56.590 57.721 -1.131 RESID 489 (Q): CB 26.950 26.950 28.921 -1.971 RESID 489 (Q): H 8.350 8.350 8.145 0.205 RESID 490 (K): N 117.080 117.080 118.278 -1.198 RESID 490 (K): C 172.560 172.560 177.068 -4.508 RESID 490 (K): CA 55.200 55.200 56.596 -1.396 RESID 490 (K): CB 32.190 32.190 33.102 -0.912 RESID 491 (L): N 116.330 116.330 117.325 -0.995 RESID 491 (L): C 172.100 172.100 174.470 -2.370 RESID 491 (L): CA 54.410 54.410 55.558 -1.148 RESID 491 (L): CB 36.110 36.110 41.089 -4.979 RESID 491 (L): H 7.720 7.720 7.880 -0.160 RESID 492 (K): N 112.210 112.210 116.090 -3.880 RESID 492 (K): C 174.000 174.000 174.714 -0.714 RESID 492 (K): CA 53.920 53.920 54.616 -0.696 RESID 492 (K): CB 35.050 35.050 36.343 -1.293 RESID 493 (V): N 124.290 124.290 123.733 0.557 RESID 493 (V): C 172.770 172.770 176.167 -3.397 RESID 493 (V): CA 62.620 62.620 63.265 -0.645 RESID 493 (V): CB 31.040 31.040 31.503 -0.463 RESID 493 (V): H 8.140 8.140 8.508 -0.368 RESID 494 (E): N 127.400 127.400 127.336 0.064 RESID 494 (E): C 171.240 171.240 175.390 -4.150 RESID 494 (E): CA 53.900 53.900 55.107 -1.207 RESID 494 (E): CB 29.460 29.460 29.493 -0.033 RESID 496 (G): N 110.170 110.170 109.646 0.524 RESID 496 (G): C 170.340 170.340 173.180 -2.840 RESID 496 (G): CA 43.790 43.790 44.980 -1.190 RESID 496 (G): H 8.380 8.380 8.627 -0.247 RESID 497 (Y): N 116.700 116.700 120.164 -3.464 RESID 497 (Y): C 170.680 170.680 174.392 -3.712 RESID 497 (Y): CA 55.880 55.880 54.888 0.992 RESID 497 (Y): CB 37.070 37.070 39.275 -2.205 RESID 497 (Y): H 7.100 7.100 7.578 -0.478 RESID 499 (K): N 118.550 118.550 117.727 0.823 RESID 499 (K): C 172.160 172.160 175.387 -3.227 RESID 499 (K): CA 53.450 53.450 54.013 -0.563 RESID 499 (K): CB 35.360 35.360 36.167 -0.807 RESID 501 (A): N 132.310 132.310 131.523 0.787 RESID 501 (A): C 176.620 176.620 178.756 -2.136 RESID 501 (A): CA 52.770 52.770 54.959 -2.189 RESID 501 (A): CB 16.730 16.730 18.694 -1.964 RESID 501 (A): H 8.910 8.910 9.329 -0.419 RESID 502 (L): N 116.370 116.370 118.554 -2.184 RESID 502 (L): C 174.590 174.590 178.599 -4.009 RESID 502 (L): CA 56.520 56.520 57.805 -1.285 RESID 502 (L): CB 38.500 38.500 41.819 -3.320 RESID 502 (L): H 7.090 7.090 8.025 -0.935 RESID 503 (R): N 117.390 117.390 119.492 -2.102 RESID 503 (R): C 175.440 175.440 177.807 -2.367 RESID 503 (R): CA 56.350 56.350 58.702 -2.352 RESID 503 (R): CB 29.270 29.270 30.092 -0.822 RESID 504 (D): N 115.000 115.000 118.022 -3.022 RESID 504 (D): C 174.190 174.190 177.284 -3.094 RESID 504 (D): CA 55.030 55.030 57.429 -2.399 RESID 504 (D): CB 38.490 38.490 41.264 -2.774 RESID 505 (W): N 116.270 116.270 119.261 -2.991 RESID 505 (W): C 174.200 174.200 176.923 -2.723 RESID 505 (W): CA 53.970 53.970 57.526 -3.555 RESID 505 (W): CB 29.670 29.670 29.943 -0.273 RESID 505 (W): H 7.620 7.620 7.664 -0.044 RESID 506 (M): N 109.460 109.460 113.930 -4.470 RESID 506 (M): C 172.980 172.980 178.162 -5.182 RESID 506 (M): CA 52.640 52.640 55.786 -3.146 RESID 506 (M): CB 29.630 29.630 33.153 -3.523 RESID 506 (M): H 6.430 6.430 7.900 -1.470 RESID 507 (G): N 106.190 106.190 104.135 2.055 RESID 507 (G): C 173.360 173.360 174.274 -0.914 RESID 507 (G): CA 45.630 45.630 44.640 0.990 RESID 507 (G): H 7.870 7.870 8.099 -0.229 RESID 508 (C): N 119.500 119.500 122.404 -2.904 RESID 508 (C): C 170.150 170.150 173.593 -3.443 RESID 508 (C): CA 53.990 53.990 56.396 -2.406 RESID 508 (C): CB 39.270 39.270 26.942 12.328 RESID 508 (C): H 7.790 7.790 8.364 -0.574 N HA C CA CB H RESID 320 (D): -1.692 ----- -1.522 -2.091 -2.420 ----- RESID 321 (G): -2.626 ----- -2.829 0.282 ----- 0.115 RESID 322 (N): -0.191 ----- -3.459 -1.789 -2.891 1.284 RESID 323 (F): -2.588 ----- -1.985 -2.423 -2.803 -1.577 RESID 324 (D): 1.635 ----- -2.896 0.147 -1.534 ----- RESID 325 (T): -5.398 ----- -3.515 -1.405 -5.811 -0.295 RESID 326 (V): -1.496 ----- -3.564 0.055 1.033 -0.903 RESID 327 (A): -1.390 ----- -2.836 -0.650 -0.397 0.549 RESID 328 (M): 1.816 ----- -2.569 -2.476 ----- -0.784 RESID 329 (L): -0.296 ----- -3.635 -1.514 -3.509 -0.544 RESID 330 (R): 3.889 ----- -1.724 -2.503 ----- ----- RESID 331 (G): 0.927 ----- -3.812 -0.058 ----- -0.086 RESID 332 (E): -1.282 ----- -4.379 -2.404 0.621 ----- RESID 333 (M): -0.537 ----- -2.982 -0.437 -1.379 -0.033 RESID 334 (F): 0.076 ----- -2.830 -1.516 1.734 0.114 RESID 335 (V): -1.540 ----- -2.827 -1.151 1.298 -0.153 RESID 336 (F): -4.425 ----- -0.825 -0.681 -0.798 -0.870 RESID 337 (K): 0.447 ----- -5.298 0.596 0.452 ----- RESID 338 (E): 6.122 ----- -1.863 -1.447 -3.229 ----- RESID 339 (R): 4.440 ----- -3.160 -0.006 -2.492 ----- RESID 340 (W): 2.872 ----- -3.042 -0.056 -1.874 0.442 RESID 341 (F): -0.297 ----- -3.540 -0.636 -0.371 0.459 RESID 342 (W): -5.402 ----- -3.853 -0.326 0.157 0.210 RESID 344 (V): -1.734 ----- -2.124 -0.615 0.184 0.031 RESID 345 (R): -2.689 ----- -1.718 -0.460 -0.233 ----- RESID 346 (N): 1.049 ----- ----- -0.166 ----- 0.472 RESID 347 (N): -0.535 ----- -2.691 -2.674 -1.786 0.229 RESID 348 (Q): -2.142 ----- -1.803 -1.558 -1.328 -0.636 RESID 349 (V): -0.973 ----- -1.469 0.405 -1.553 -0.034 RESID 350 (M): 1.496 ----- -2.985 -0.856 -1.065 -0.532 RESID 351 (D): -0.724 ----- -2.853 -0.883 -1.726 ----- RESID 352 (G): 1.852 ----- -3.448 -1.369 ----- -0.304 RESID 353 (Y): -4.440 ----- -3.641 1.010 -2.307 -0.394 RESID 355 (M): -3.069 ----- -4.072 -0.269 -0.896 0.417 RESID 357 (I): 3.346 ----- -2.309 -0.793 0.938 0.385 RESID 358 (G): -0.247 ----- -2.690 -1.600 ----- 0.009 RESID 359 (Q): -2.654 ----- -4.696 -2.335 -1.222 -0.378 RESID 362 (R): -1.867 ----- -2.850 0.945 -1.047 ----- RESID 363 (G): 2.270 ----- -0.366 -1.315 ----- 0.409 RESID 364 (L): -2.861 ----- ----- 3.993 -3.248 -0.009 RESID 366 (A): -6.191 ----- -2.354 -1.646 -1.186 -1.056 RESID 367 (S): -1.415 ----- -0.809 -2.615 -2.050 -0.504 RESID 368 (I): -1.162 ----- -2.286 1.327 -1.306 -0.202 RESID 369 (N): -4.063 ----- ----- -0.544 -1.844 0.262 RESID 370 (T): -0.515 ----- -4.248 0.053 -5.131 -0.376 RESID 371 (A): 2.613 ----- -2.029 -2.045 0.808 0.284 RESID 372 (Y): 0.152 ----- -5.058 -1.372 -0.394 1.006 RESID 373 (E): 0.852 ----- -3.694 -1.613 -1.290 ----- RESID 374 (R): -1.979 ----- -1.728 -0.366 -1.882 ----- RESID 375 (K): 2.423 ----- -3.243 -0.413 -2.007 ----- RESID 376 (D): -0.372 ----- -2.521 -2.322 -2.876 ----- RESID 377 (G): 0.789 ----- -1.972 -0.919 ----- 0.641 RESID 378 (K): -2.212 ----- -3.369 -0.547 -2.920 ----- RESID 379 (F): -0.406 ----- -2.997 -4.528 -0.242 0.007 RESID 380 (V): -0.353 ----- -3.109 -1.887 -0.227 0.401 RESID 381 (F): -5.032 ----- -2.074 -1.235 1.726 -0.559 RESID 382 (F): -3.904 ----- -0.889 -0.989 -2.392 -0.749 RESID 383 (K): -1.783 ----- -3.399 0.839 -0.763 ----- RESID 384 (G): 3.064 ----- -3.120 -0.767 ----- -0.464 RESID 385 (D): 0.416 ----- -2.782 -1.401 -3.708 ----- RESID 386 (K): -1.637 ----- -2.592 -1.327 1.241 ----- RESID 387 (H): -4.752 ----- -3.899 -0.727 -1.654 -0.564 RESID 388 (W): -0.394 ----- -3.970 2.086 1.241 -0.151 RESID 389 (V): ----- ----- ----- -1.066 -0.344 ----- RESID 391 (D): -3.867 ----- -2.952 -2.307 -1.691 ----- RESID 392 (E): -1.049 ----- ----- -1.082 ----- ----- RESID 394 (S): 0.836 ----- -2.131 -0.649 -2.880 0.142 RESID 395 (L): 8.404 ----- -1.851 0.113 -2.783 -0.020 RESID 396 (E): 3.452 ----- -3.371 -0.153 -1.922 ----- RESID 398 (G): 1.067 ----- ----- -0.587 ----- 0.007 RESID 399 (Y): -4.925 ----- -3.675 1.043 -1.434 -0.148 RESID 401 (K): -3.844 ----- -2.238 -1.212 -0.049 ----- RESID 402 (H): 7.165 ----- -1.766 -0.884 -1.122 0.392 RESID 403 (I): 3.847 ----- -2.038 -0.408 -1.459 -0.015 RESID 405 (E): -2.063 ----- -1.549 -1.478 -2.168 ----- RESID 406 (L): 2.473 ----- -2.656 0.750 -2.525 0.353 RESID 407 (G): -3.086 ----- -3.747 -1.264 ----- -0.600 RESID 408 (R): -1.617 ----- -2.393 1.192 0.104 ----- RESID 409 (G): -2.349 ----- -2.431 0.002 ----- 0.039 RESID 410 (L): -2.334 ----- -3.485 -0.636 -2.491 0.125 RESID 412 (T): -8.158 ----- -3.642 -2.328 -0.230 -0.355 RESID 413 (D): -1.957 ----- -4.588 -1.460 -1.950 ----- RESID 414 (K): 0.055 ----- -5.103 -1.514 -2.943 ----- RESID 415 (I): -1.267 ----- -2.912 -1.396 -1.479 0.351 RESID 416 (D): -3.876 ----- -3.507 -0.359 -2.280 ----- RESID 417 (A): -6.511 ----- -2.750 -1.585 -2.985 -0.167 RESID 418 (A): 2.516 ----- -4.025 -0.574 0.278 -0.370 RESID 419 (L): 1.129 ----- -2.763 -1.957 -2.512 -0.154 RESID 420 (F): 2.908 ----- -3.479 1.292 -2.827 0.522 RESID 421 (W): 2.488 ----- -4.986 -3.003 -1.394 -0.301 RESID 422 (M): 0.184 ----- -3.873 -2.570 -0.923 -0.895 RESID 424 (N): -4.045 ----- -2.175 -1.775 -0.605 -0.962 RESID 425 (G): -0.427 ----- -2.259 -0.370 ----- -0.140 RESID 426 (K): 1.122 ----- -4.940 -0.354 -2.043 ----- RESID 427 (T): -5.320 ----- -3.126 -2.078 0.591 -0.534 RESID 428 (Y): -0.938 ----- -2.747 -1.267 -1.243 -0.068 RESID 429 (F): -3.491 ----- -2.024 -3.003 -1.103 -0.688 RESID 430 (F): -1.728 ----- -1.727 -0.777 -1.922 -0.240 RESID 431 (R): -0.353 ----- -3.459 -0.561 -1.234 ----- RESID 432 (G): 3.655 ----- -1.947 -0.536 ----- 0.054 RESID 433 (N): 4.040 ----- -2.417 -1.758 -2.763 -0.004 RESID 434 (K): -1.434 ----- -1.927 -1.529 0.743 ----- RESID 435 (Y): -4.188 ----- -3.866 -0.531 -0.080 0.173 RESID 436 (Y): -3.123 ----- -3.940 -0.093 -2.938 -0.254 RESID 437 (R): 0.381 ----- -5.003 -0.256 -1.272 ----- RESID 438 (F): 2.309 ----- -3.659 -0.411 0.246 0.339 RESID 439 (N): 0.669 ----- -2.551 -0.621 -1.572 -0.743 RESID 440 (E): 0.086 ----- -1.745 -2.075 -1.168 ----- RESID 441 (E): 2.958 ----- -1.490 0.137 -1.669 ----- RESID 442 (L): -0.963 ----- -3.486 -1.700 -3.131 -0.273 RESID 443 (R): -0.218 ----- -2.267 -1.273 -4.005 ----- RESID 444 (A): 0.504 ----- -1.398 -1.318 -1.855 -0.205 RESID 445 (V): 4.883 ----- -3.482 -0.091 -0.630 -0.024 RESID 446 (D): 2.729 ----- -1.316 -1.005 -1.408 ----- RESID 447 (S): 0.952 ----- ----- 0.331 -1.530 0.254 RESID 448 (E): -1.425 ----- -3.391 -0.756 -2.143 ----- RESID 449 (Y): -1.880 ----- -3.505 0.751 -3.405 -0.423 RESID 451 (K): 0.918 ----- -3.935 -1.006 0.738 ----- RESID 452 (N): 0.270 ----- -3.277 -0.587 0.250 0.005 RESID 453 (I): -3.255 ----- -3.774 -0.427 0.699 -0.787 RESID 454 (K): 3.780 ----- -3.382 -1.247 -1.942 ----- RESID 455 (V): 2.559 ----- ----- -0.737 -0.725 -0.377 RESID 458 (G): 0.610 ----- -2.730 -1.659 ----- -0.019 RESID 459 (I): 1.222 ----- -2.625 -6.375 3.533 0.224 RESID 461 (E): -7.370 ----- -2.691 -1.891 -1.894 ----- RESID 462 (S): -4.172 ----- 0.863 -1.035 -0.869 0.083 RESID 464 (R): -4.264 ----- 0.067 -0.775 -2.042 ----- RESID 465 (G): 0.219 ----- -2.500 -1.522 ----- 0.179 RESID 466 (S): 1.266 ----- -2.400 -1.844 -0.861 0.791 RESID 467 (F): -1.276 ----- -3.136 -1.174 -3.616 -0.644 RESID 468 (M): -1.979 ----- -1.752 -0.115 -1.398 0.490 RESID 469 (G): -1.152 ----- -3.299 -0.338 ----- -0.174 RESID 471 (D): 0.470 ----- -2.608 -1.475 -0.284 ----- RESID 473 (V): 15.284 ----- -2.708 2.017 -2.694 -0.195 RESID 474 (F): -5.051 ----- -0.904 -0.880 -0.242 -1.229 RESID 475 (T): -1.379 ----- -3.399 0.241 -0.475 -0.005 RESID 476 (Y): 0.037 ----- -3.077 -0.430 -0.016 -0.137 RESID 477 (F): -7.024 ----- -2.224 -1.311 -0.166 -1.055 RESID 478 (Y): -5.649 ----- -2.088 -1.377 -0.236 -0.459 RESID 479 (K): -1.368 ----- -1.294 1.790 0.160 ----- RESID 482 (K): 5.668 ----- -3.976 -0.634 0.204 ----- RESID 483 (Y): -4.046 ----- -3.733 -0.447 0.487 0.189 RESID 484 (W): -2.487 ----- -4.717 1.831 0.658 -0.317 RESID 486 (F): 2.652 ----- -3.000 -0.251 0.076 0.333 RESID 487 (N): 0.474 ----- -4.106 -0.386 -0.862 0.081 RESID 488 (N): -1.379 ----- -4.175 -1.278 -0.747 -0.148 RESID 489 (Q): -1.028 ----- -2.114 -1.131 -1.971 0.205 RESID 490 (K): -1.198 ----- -4.508 -1.396 -0.912 ----- RESID 491 (L): -0.995 ----- -2.370 -1.148 -4.979 -0.160 RESID 492 (K): -3.880 ----- -0.714 -0.696 -1.293 ----- RESID 493 (V): 0.557 ----- -3.397 -0.645 -0.463 -0.368 RESID 494 (E): 0.064 ----- -4.150 -1.207 -0.033 ----- RESID 496 (G): 0.524 ----- -2.840 -1.190 ----- -0.247 RESID 497 (Y): -3.464 ----- -3.712 0.992 -2.205 -0.478 RESID 499 (K): 0.823 ----- -3.227 -0.563 -0.807 ----- RESID 501 (A): 0.787 ----- -2.136 -2.189 -1.964 -0.419 RESID 502 (L): -2.184 ----- -4.009 -1.285 -3.320 -0.935 RESID 503 (R): -2.102 ----- -2.367 -2.352 -0.822 ----- RESID 504 (D): -3.022 ----- -3.094 -2.399 -2.774 ----- RESID 505 (W): -2.991 ----- -2.723 -3.555 -0.273 -0.044 RESID 506 (M): -4.470 ----- -5.182 -3.146 -3.523 -1.470 RESID 507 (G): 2.055 ----- -0.914 0.990 ----- -0.229 RESID 508 (C): -2.904 ----- -3.443 -2.406 12.328 -0.574 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 163 Average Difference: 0.639 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.071 ppm Count: 156 Average Difference: 2.879 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 164 Average Difference: 0.928 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 143 Average Difference: 1.103 +/- 2.070 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 114 Average Difference: 0.157 +/- 0.484 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.089 -1.809 RESID 319 (C): C 172.450 172.450 175.523 -3.073 RESID 319 (C): CA 54.120 54.120 58.199 -4.079 RESID 319 (C): CB 35.790 35.790 25.709 10.081 RESID 319 (C): H 7.840 7.840 7.934 -0.094 RESID 320 (D): N 119.490 119.490 121.317 -1.827 RESID 320 (D): C 175.400 175.400 177.043 -1.643 RESID 320 (D): CA 54.340 54.340 55.778 -1.438 RESID 320 (D): CB 38.850 38.850 41.450 -2.600 RESID 321 (G): N 104.340 104.340 107.208 -2.868 RESID 321 (G): C 170.010 170.010 172.846 -2.836 RESID 321 (G): CA 44.330 44.330 44.215 0.115 RESID 321 (G): H 7.400 7.400 7.576 -0.176 RESID 322 (N): N 116.480 116.480 116.901 -0.421 RESID 322 (N): C 171.640 171.640 174.768 -3.128 RESID 322 (N): CA 52.380 52.380 54.191 -1.811 RESID 322 (N): CB 34.920 34.920 38.130 -3.210 RESID 322 (N): H 9.680 9.680 8.675 1.005 RESID 323 (F): N 115.350 115.350 119.546 -4.196 RESID 323 (F): C 174.210 174.210 175.979 -1.769 RESID 323 (F): CA 55.380 55.380 57.603 -2.223 RESID 323 (F): CB 36.620 36.620 40.381 -3.761 RESID 323 (F): H 5.830 5.830 7.934 -2.104 RESID 324 (D): N 123.020 123.020 119.845 3.175 RESID 324 (D): C 173.680 173.680 176.474 -2.794 RESID 324 (D): CA 57.140 57.140 57.056 0.084 RESID 324 (D): CB 40.690 40.690 42.492 -1.802 RESID 325 (T): N 105.520 105.520 110.659 -5.139 RESID 325 (T): C 168.580 168.580 172.029 -3.449 RESID 325 (T): CA 60.900 60.900 62.451 -1.551 RESID 325 (T): CB 65.930 65.930 71.668 -5.738 RESID 325 (T): H 7.510 7.510 7.761 -0.251 RESID 326 (V): N 123.990 123.990 125.097 -1.107 RESID 326 (V): C 170.540 170.540 174.055 -3.515 RESID 326 (V): CA 60.760 60.760 60.836 -0.076 RESID 326 (V): CB 34.420 34.420 33.741 0.679 RESID 326 (V): H 7.590 7.590 8.318 -0.728 RESID 327 (A): N 127.500 127.500 128.754 -1.254 RESID 327 (A): C 171.890 171.890 174.803 -2.913 RESID 327 (A): CA 48.790 48.790 49.847 -1.057 RESID 327 (A): CB 22.630 22.630 23.147 -0.517 RESID 327 (A): H 9.320 9.320 8.860 0.460 RESID 328 (M): N 120.340 120.340 118.994 1.346 RESID 328 (M): C 172.020 172.020 174.618 -2.598 RESID 328 (M): CA 51.980 51.980 54.166 -2.186 RESID 328 (M): H 7.590 7.590 8.421 -0.832 RESID 329 (L): N 125.310 125.310 125.927 -0.617 RESID 329 (L): C 173.050 173.050 177.151 -4.101 RESID 329 (L): CA 52.430 52.430 54.162 -1.732 RESID 329 (L): CB 39.490 39.490 42.977 -3.487 RESID 329 (L): H 8.810 8.810 9.239 -0.429 RESID 330 (R): N 128.670 128.670 122.762 5.908 RESID 330 (R): C 174.170 174.170 176.465 -2.295 RESID 330 (R): CA 55.090 55.090 57.275 -2.184 RESID 331 (G): N 103.730 103.730 103.167 0.563 RESID 331 (G): C 170.600 170.600 174.122 -3.522 RESID 331 (G): CA 44.710 44.710 44.859 -0.149 RESID 331 (G): H 8.530 8.530 8.646 -0.116 RESID 332 (E): N 120.620 120.620 121.080 -0.460 RESID 332 (E): C 170.500 170.500 174.562 -4.062 RESID 332 (E): CA 53.020 53.020 54.664 -1.644 RESID 332 (E): CB 31.000 31.000 30.521 0.479 RESID 333 (M): N 123.040 123.040 123.699 -0.659 RESID 333 (M): C 171.330 171.330 174.224 -2.894 RESID 333 (M): CA 54.800 54.800 55.257 -0.457 RESID 333 (M): CB 32.080 32.080 32.995 -0.915 RESID 333 (M): H 8.110 8.110 8.071 0.039 RESID 334 (F): N 125.980 125.980 126.394 -0.414 RESID 334 (F): C 171.160 171.160 174.012 -2.852 RESID 334 (F): CA 55.140 55.140 56.754 -1.614 RESID 334 (F): CB 42.140 42.140 40.139 2.001 RESID 334 (F): H 8.960 8.960 8.914 0.046 RESID 335 (V): N 122.770 122.770 124.122 -1.352 RESID 335 (V): C 172.130 172.130 174.939 -2.809 RESID 335 (V): CA 60.110 60.110 61.069 -0.959 RESID 335 (V): CB 32.790 32.790 31.783 1.007 RESID 335 (V): H 8.600 8.600 8.863 -0.263 RESID 336 (F): N 124.470 124.470 129.139 -4.669 RESID 336 (F): C 173.710 173.710 174.593 -0.883 RESID 336 (F): CA 56.600 56.600 57.333 -0.733 RESID 336 (F): CB 40.360 40.360 41.002 -0.642 RESID 336 (F): H 8.350 8.350 9.432 -1.082 RESID 337 (K): N 124.820 124.820 124.633 0.187 RESID 337 (K): C 171.000 171.000 176.143 -5.143 RESID 337 (K): CA 56.800 56.800 54.890 1.910 RESID 337 (K): CB 35.580 35.580 34.254 1.326 RESID 338 (E): N 132.800 132.800 126.680 6.120 RESID 338 (E): C 174.450 174.450 176.652 -2.202 RESID 338 (E): CA 58.230 58.230 59.870 -1.641 RESID 338 (E): CB 25.610 25.610 28.764 -3.154 RESID 339 (R): N 123.480 123.480 118.673 4.807 RESID 339 (R): C 172.210 172.210 175.444 -3.234 RESID 339 (R): CA 55.350 55.350 55.549 -0.199 RESID 339 (R): CB 28.510 28.510 31.283 -2.773 RESID 340 (W): N 123.870 123.870 120.958 2.912 RESID 340 (W): C 171.350 171.350 174.370 -3.020 RESID 340 (W): CA 56.500 56.500 56.829 -0.329 RESID 340 (W): CB 32.000 32.000 34.184 -2.184 RESID 340 (W): H 8.620 8.620 8.311 0.309 RESID 341 (F): N 115.800 115.800 115.174 0.626 RESID 341 (F): C 169.600 169.600 172.971 -3.371 RESID 341 (F): CA 54.890 54.890 55.684 -0.795 RESID 341 (F): CB 41.490 41.490 41.898 -0.407 RESID 341 (F): H 8.970 8.970 8.298 0.672 RESID 342 (W): N 116.890 116.890 120.099 -3.209 RESID 342 (W): C 171.160 171.160 174.462 -3.302 RESID 342 (W): CA 56.050 56.050 56.140 -0.090 RESID 342 (W): CB 33.320 33.320 34.011 -0.691 RESID 342 (W): H 9.270 9.270 9.016 0.254 RESID 344 (V): N 120.270 120.270 121.218 -0.948 RESID 344 (V): C 171.570 171.570 173.426 -1.856 RESID 344 (V): CA 58.350 58.350 58.815 -0.465 RESID 344 (V): CB 33.170 33.170 33.553 -0.383 RESID 344 (V): H 7.650 7.650 7.878 -0.228 RESID 345 (R): N 123.680 123.680 126.370 -2.690 RESID 345 (R): C 173.020 173.020 174.780 -1.760 RESID 345 (R): CA 54.760 54.760 55.627 -0.867 RESID 345 (R): CB 32.120 32.120 32.588 -0.468 RESID 346 (N): N 124.330 124.330 123.823 0.507 RESID 346 (N): CA 53.290 53.290 53.575 -0.285 RESID 346 (N): H 9.380 9.380 8.897 0.483 RESID 347 (N): N 112.720 112.720 112.932 -0.212 RESID 347 (N): C 170.830 170.830 173.326 -2.496 RESID 347 (N): CA 51.920 51.920 54.776 -2.856 RESID 347 (N): CB 36.400 36.400 38.271 -1.871 RESID 347 (N): H 8.750 8.750 8.669 0.081 RESID 348 (Q): N 113.940 113.940 115.271 -1.331 RESID 348 (Q): C 171.870 171.870 174.356 -2.486 RESID 348 (Q): CA 52.950 52.950 54.543 -1.593 RESID 348 (Q): CB 31.010 31.010 33.416 -2.406 RESID 348 (Q): H 7.050 7.050 7.804 -0.754 RESID 349 (V): N 124.270 124.270 123.162 1.108 RESID 349 (V): C 174.380 174.380 176.010 -1.630 RESID 349 (V): CA 62.160 62.160 61.712 0.447 RESID 349 (V): CB 30.660 30.660 31.641 -0.981 RESID 349 (V): H 8.540 8.540 8.601 -0.061 RESID 350 (M): N 128.170 128.170 125.986 2.184 RESID 350 (M): C 173.040 173.040 176.509 -3.469 RESID 350 (M): CA 55.400 55.400 55.548 -0.148 RESID 350 (M): CB 32.370 32.370 33.716 -1.346 RESID 350 (M): H 8.010 8.010 8.643 -0.633 RESID 351 (D): N 121.540 121.540 121.091 0.449 RESID 351 (D): C 174.270 174.270 177.074 -2.804 RESID 351 (D): CA 55.060 55.060 54.120 0.940 RESID 351 (D): CB 39.610 39.610 41.489 -1.879 RESID 352 (G): N 110.480 110.480 108.973 1.507 RESID 352 (G): C 169.810 169.810 173.683 -3.873 RESID 352 (G): CA 43.460 43.460 44.927 -1.467 RESID 352 (G): H 8.430 8.430 8.633 -0.203 RESID 353 (Y): N 116.590 116.590 121.687 -5.097 RESID 353 (Y): C 170.540 170.540 174.516 -3.976 RESID 353 (Y): CA 55.880 55.880 54.916 0.964 RESID 353 (Y): CB 36.450 36.450 38.559 -2.109 RESID 353 (Y): H 7.140 7.140 7.571 -0.431 RESID 355 (M): N 119.690 119.690 122.799 -3.109 RESID 355 (M): C 169.770 169.770 173.759 -3.989 RESID 355 (M): CA 51.790 51.790 51.977 -0.187 RESID 355 (M): CB 34.580 34.580 35.177 -0.597 RESID 355 (M): H 8.320 8.320 7.990 0.330 RESID 357 (I): N 128.410 128.410 124.634 3.776 RESID 357 (I): C 175.580 175.580 177.849 -2.269 RESID 357 (I): CA 64.980 64.980 65.659 -0.679 RESID 357 (I): CB 38.690 38.690 37.794 0.896 RESID 357 (I): H 9.000 9.000 8.341 0.659 RESID 358 (G): N 103.620 103.620 103.898 -0.278 RESID 358 (G): C 172.130 172.130 174.900 -2.770 RESID 358 (G): CA 44.490 44.490 46.112 -1.622 RESID 358 (G): H 8.620 8.620 8.535 0.085 RESID 359 (Q): N 116.900 116.900 119.351 -2.451 RESID 359 (Q): C 172.420 172.420 176.725 -4.305 RESID 359 (Q): CA 55.160 55.160 57.545 -2.385 RESID 359 (Q): CB 27.940 27.940 29.026 -1.086 RESID 359 (Q): H 7.320 7.320 7.587 -0.267 RESID 362 (R): N 123.330 123.330 124.294 -0.964 RESID 362 (R): C 173.930 173.930 176.337 -2.407 RESID 362 (R): CA 58.710 58.710 57.990 0.720 RESID 362 (R): CB 28.120 28.120 29.231 -1.111 RESID 363 (G): N 113.280 113.280 113.041 0.239 RESID 363 (G): C 172.320 172.320 172.878 -0.558 RESID 363 (G): CA 43.440 43.440 44.684 -1.244 RESID 363 (G): H 8.560 8.560 8.223 0.337 RESID 364 (L): N 120.390 120.390 122.287 -1.897 RESID 364 (L): CA 55.550 55.550 51.783 3.767 RESID 364 (L): CB 39.720 39.720 42.508 -2.788 RESID 364 (L): H 7.630 7.630 7.594 0.036 RESID 366 (A): N 112.730 112.730 119.904 -7.174 RESID 366 (A): C 174.680 174.680 176.735 -2.055 RESID 366 (A): CA 49.610 49.610 51.409 -1.799 RESID 366 (A): CB 19.060 19.060 20.056 -0.996 RESID 366 (A): H 7.000 7.000 8.012 -1.012 RESID 367 (S): N 112.050 112.050 114.439 -2.389 RESID 367 (S): C 173.030 173.030 173.723 -0.693 RESID 367 (S): CA 57.110 57.110 59.644 -2.534 RESID 367 (S): CB 59.200 59.200 61.419 -2.219 RESID 367 (S): H 8.090 8.090 8.758 -0.668 RESID 368 (I): N 114.470 114.470 116.144 -1.674 RESID 368 (I): C 172.110 172.110 174.304 -2.194 RESID 368 (I): CA 60.510 60.510 59.132 1.378 RESID 368 (I): CB 37.590 37.590 39.727 -2.136 RESID 368 (I): H 7.600 7.600 7.943 -0.343 RESID 369 (N): N 114.340 114.340 118.329 -3.989 RESID 369 (N): CA 54.010 54.010 55.108 -1.098 RESID 369 (N): CB 40.450 40.450 41.639 -1.189 RESID 369 (N): H 9.190 9.190 8.943 0.247 RESID 370 (T): N 109.290 109.290 110.172 -0.882 RESID 370 (T): C 167.900 167.900 172.117 -4.217 RESID 370 (T): CA 61.130 61.130 61.304 -0.174 RESID 370 (T): CB 67.520 67.520 72.648 -5.128 RESID 370 (T): H 7.470 7.470 7.667 -0.197 RESID 371 (A): N 126.300 126.300 123.738 2.562 RESID 371 (A): C 172.740 172.740 174.597 -1.857 RESID 371 (A): CA 49.920 49.920 51.739 -1.819 RESID 371 (A): CB 22.420 22.420 21.589 0.831 RESID 371 (A): H 8.670 8.670 8.473 0.197 RESID 372 (Y): N 117.070 117.070 117.535 -0.465 RESID 372 (Y): C 167.960 167.960 173.070 -5.110 RESID 372 (Y): CA 55.360 55.360 56.715 -1.355 RESID 372 (Y): CB 39.450 39.450 39.750 -0.300 RESID 372 (Y): H 8.850 8.850 8.192 0.658 RESID 373 (E): N 122.650 122.650 120.817 1.833 RESID 373 (E): C 172.140 172.140 175.915 -3.775 RESID 373 (E): CA 53.000 53.000 55.370 -2.370 RESID 373 (E): CB 30.020 30.020 31.130 -1.110 RESID 374 (R): N 123.910 123.910 125.408 -1.498 RESID 374 (R): C 174.590 174.590 176.017 -1.427 RESID 374 (R): CA 53.660 53.660 54.144 -0.484 RESID 374 (R): CB 29.900 29.900 31.593 -1.693 RESID 375 (K): N 121.670 121.670 118.715 2.955 RESID 375 (K): C 174.370 174.370 177.691 -3.321 RESID 375 (K): CA 58.770 58.770 58.672 0.098 RESID 375 (K): CB 30.340 30.340 32.798 -2.458 RESID 376 (D): N 114.870 114.870 116.858 -1.988 RESID 376 (D): C 174.310 174.310 177.103 -2.793 RESID 376 (D): CA 52.210 52.210 54.180 -1.970 RESID 376 (D): CB 38.190 38.190 40.712 -2.522 RESID 377 (G): N 109.050 109.050 108.466 0.584 RESID 377 (G): C 171.700 171.700 174.272 -2.572 RESID 377 (G): CA 43.560 43.560 44.702 -1.142 RESID 377 (G): H 7.920 7.920 7.451 0.469 RESID 378 (K): N 119.440 119.440 121.741 -2.301 RESID 378 (K): C 172.100 172.100 175.338 -3.238 RESID 378 (K): CA 55.820 55.820 55.176 0.644 RESID 378 (K): CB 30.130 30.130 33.624 -3.494 RESID 379 (F): N 119.230 119.230 118.672 0.558 RESID 379 (F): C 171.750 171.750 174.965 -3.215 RESID 379 (F): CA 51.660 51.660 56.307 -4.647 RESID 379 (F): CB 38.840 38.840 39.146 -0.306 RESID 379 (F): H 8.500 8.500 8.456 0.044 RESID 380 (V): N 123.080 123.080 122.703 0.377 RESID 380 (V): C 171.660 171.660 174.570 -2.910 RESID 380 (V): CA 59.300 59.300 61.109 -1.809 RESID 380 (V): CB 30.940 30.940 31.693 -0.753 RESID 380 (V): H 8.740 8.740 8.664 0.076 RESID 381 (F): N 122.010 122.010 126.522 -4.512 RESID 381 (F): C 172.770 172.770 174.768 -1.998 RESID 381 (F): CA 55.060 55.060 55.990 -0.930 RESID 381 (F): CB 42.870 42.870 41.710 1.160 RESID 381 (F): H 8.710 8.710 9.397 -0.687 RESID 382 (F): N 119.140 119.140 122.659 -3.519 RESID 382 (F): C 173.300 173.300 174.303 -1.003 RESID 382 (F): CA 56.280 56.280 57.471 -1.191 RESID 382 (F): CB 40.680 40.680 43.013 -2.333 RESID 382 (F): H 8.780 8.780 9.511 -0.732 RESID 383 (K): N 121.980 121.980 124.641 -2.661 RESID 383 (K): C 173.400 173.400 176.830 -3.430 RESID 383 (K): CA 56.600 56.600 55.346 1.254 RESID 383 (K): CB 33.860 33.860 34.357 -0.497 RESID 384 (G): N 121.230 121.230 118.119 3.111 RESID 384 (G): C 170.470 170.470 173.289 -2.819 RESID 384 (G): CA 46.330 46.330 46.512 -0.182 RESID 384 (G): H 9.090 9.090 9.883 -0.793 RESID 385 (D): N 123.940 123.940 123.671 0.269 RESID 385 (D): C 172.720 172.720 175.747 -3.027 RESID 385 (D): CA 52.120 52.120 53.781 -1.661 RESID 385 (D): CB 37.900 37.900 40.942 -3.042 RESID 386 (K): N 118.020 118.020 119.412 -1.392 RESID 386 (K): C 172.130 172.130 174.680 -2.550 RESID 386 (K): CA 53.240 53.240 54.635 -1.395 RESID 386 (K): CB 36.030 36.030 34.830 1.200 RESID 387 (H): N 112.460 112.460 116.911 -4.451 RESID 387 (H): C 169.230 169.230 173.010 -3.780 RESID 387 (H): CA 53.270 53.270 53.993 -0.723 RESID 387 (H): CB 30.880 30.880 32.646 -1.766 RESID 387 (H): H 8.180 8.180 8.593 -0.413 RESID 388 (W): N 121.170 121.170 120.166 1.004 RESID 388 (W): C 170.610 170.610 174.500 -3.890 RESID 388 (W): CA 58.100 58.100 56.299 1.801 RESID 388 (W): CB 34.210 34.210 33.601 0.609 RESID 388 (W): H 9.160 9.160 9.238 -0.078 RESID 389 (V): CA 59.630 59.630 60.658 -1.028 RESID 389 (V): CB 31.780 31.780 33.141 -1.361 RESID 391 (D): N 121.310 121.310 125.338 -4.028 RESID 391 (D): C 173.460 173.460 176.308 -2.848 RESID 391 (D): CA 51.080 51.080 52.931 -1.851 RESID 391 (D): CB 39.890 39.890 40.666 -0.776 RESID 392 (E): N 124.540 124.540 124.198 0.342 RESID 392 (E): CA 58.220 58.220 59.448 -1.228 RESID 394 (S): N 116.210 116.210 115.983 0.227 RESID 394 (S): C 170.920 170.920 173.069 -2.149 RESID 394 (S): CA 56.680 56.680 57.302 -0.622 RESID 394 (S): CB 62.780 62.780 64.860 -2.080 RESID 394 (S): H 8.210 8.210 7.954 0.256 RESID 395 (L): N 133.510 133.510 126.085 7.425 RESID 395 (L): C 173.970 173.970 176.206 -2.236 RESID 395 (L): CA 54.170 54.170 54.063 0.107 RESID 395 (L): CB 39.540 39.540 42.507 -2.967 RESID 395 (L): H 8.640 8.640 8.709 -0.069 RESID 396 (E): N 130.330 130.330 127.899 2.431 RESID 396 (E): C 171.360 171.360 174.881 -3.521 RESID 396 (E): CA 54.100 54.100 55.500 -1.400 RESID 396 (E): CB 28.120 28.120 29.355 -1.235 RESID 398 (G): N 109.700 109.700 108.800 0.900 RESID 398 (G): CA 44.040 44.040 44.908 -0.868 RESID 398 (G): H 8.540 8.540 8.601 -0.061 RESID 399 (Y): N 117.160 117.160 119.763 -2.603 RESID 399 (Y): C 170.500 170.500 174.753 -4.253 RESID 399 (Y): CA 55.970 55.970 54.489 1.481 RESID 399 (Y): CB 36.750 36.750 38.995 -2.245 RESID 399 (Y): H 7.290 7.290 7.956 -0.666 RESID 401 (K): N 116.010 116.010 120.366 -4.356 RESID 401 (K): C 173.160 173.160 175.562 -2.402 RESID 401 (K): CA 53.050 53.050 54.252 -1.202 RESID 401 (K): CB 36.600 36.600 35.581 1.019 RESID 402 (H): N 125.670 125.670 119.006 6.664 RESID 402 (H): C 175.960 175.960 177.511 -1.551 RESID 402 (H): CA 56.810 56.810 57.059 -0.249 RESID 402 (H): CB 29.700 29.700 30.247 -0.547 RESID 402 (H): H 9.090 9.090 8.662 0.428 RESID 403 (I): N 125.460 125.460 122.872 2.588 RESID 403 (I): C 175.500 175.500 177.698 -2.198 RESID 403 (I): CA 64.820 64.820 65.794 -0.974 RESID 403 (I): CB 36.370 36.370 37.446 -1.075 RESID 403 (I): H 8.360 8.360 8.470 -0.110 RESID 405 (E): N 115.940 115.940 117.934 -1.994 RESID 405 (E): C 175.530 175.530 177.336 -1.806 RESID 405 (E): CA 55.550 55.550 57.382 -1.832 RESID 405 (E): CB 27.770 27.770 29.480 -1.710 RESID 406 (L): N 122.370 122.370 120.030 2.340 RESID 406 (L): C 173.990 173.990 176.632 -2.642 RESID 406 (L): CA 56.460 56.460 55.664 0.796 RESID 406 (L): CB 40.450 40.450 43.313 -2.863 RESID 406 (L): H 7.790 7.790 7.578 0.212 RESID 407 (G): N 100.420 100.420 104.319 -3.899 RESID 407 (G): C 168.370 168.370 171.817 -3.447 RESID 407 (G): CA 43.710 43.710 45.447 -1.737 RESID 407 (G): H 6.570 6.570 7.252 -0.682 RESID 408 (R): N 119.880 119.880 122.227 -2.347 RESID 408 (R): C 174.320 174.320 176.834 -2.514 RESID 408 (R): CA 55.360 55.360 54.750 0.610 RESID 408 (R): CB 30.230 30.230 30.570 -0.340 RESID 409 (G): N 110.180 110.180 113.471 -3.291 RESID 409 (G): C 171.480 171.480 173.970 -2.490 RESID 409 (G): CA 44.660 44.660 44.605 0.055 RESID 409 (G): H 8.470 8.470 8.607 -0.137 RESID 410 (L): N 120.260 120.260 121.335 -1.075 RESID 410 (L): C 171.460 171.460 175.314 -3.854 RESID 410 (L): CA 51.350 51.350 52.767 -1.417 RESID 410 (L): CB 39.050 39.050 41.440 -2.390 RESID 410 (L): H 7.370 7.370 7.258 0.112 RESID 412 (T): N 107.350 107.350 111.508 -4.158 RESID 412 (T): C 171.370 171.370 173.615 -2.245 RESID 412 (T): CA 60.430 60.430 62.083 -1.653 RESID 412 (T): CB 68.450 68.450 68.275 0.175 RESID 412 (T): H 8.020 8.020 8.671 -0.651 RESID 413 (D): N 119.010 119.010 118.661 0.349 RESID 413 (D): C 171.650 171.650 174.623 -2.973 RESID 413 (D): CA 53.640 53.640 53.852 -0.212 RESID 413 (D): CB 39.170 39.170 42.423 -3.253 RESID 414 (K): N 116.840 116.840 117.287 -0.447 RESID 414 (K): C 169.410 169.410 174.386 -4.976 RESID 414 (K): CA 54.200 54.200 54.708 -0.507 RESID 414 (K): CB 31.610 31.610 35.133 -3.523 RESID 415 (I): N 118.470 118.470 118.391 0.079 RESID 415 (I): C 172.080 172.080 175.231 -3.151 RESID 415 (I): CA 58.060 58.060 59.353 -1.293 RESID 415 (I): CB 38.030 38.030 40.549 -2.519 RESID 415 (I): H 8.990 8.990 8.466 0.524 RESID 416 (D): N 122.450 122.450 125.205 -2.755 RESID 416 (D): C 172.090 172.090 175.640 -3.550 RESID 416 (D): CA 56.180 56.180 56.080 0.100 RESID 416 (D): CB 40.360 40.360 43.345 -2.985 RESID 417 (A): N 113.150 113.150 120.039 -6.889 RESID 417 (A): C 171.870 171.870 175.016 -3.146 RESID 417 (A): CA 50.320 50.320 51.971 -1.651 RESID 417 (A): CB 19.100 19.100 22.683 -3.583 RESID 417 (A): H 7.370 7.370 7.862 -0.492 RESID 418 (A): N 124.680 124.680 122.274 2.406 RESID 418 (A): C 171.250 171.250 174.985 -3.735 RESID 418 (A): CA 49.990 49.990 51.192 -1.202 RESID 418 (A): CB 21.570 21.570 21.236 0.334 RESID 418 (A): H 8.000 8.000 8.437 -0.437 RESID 419 (L): N 123.840 123.840 124.408 -0.568 RESID 419 (L): C 171.530 171.530 174.411 -2.881 RESID 419 (L): CA 52.160 52.160 53.684 -1.524 RESID 419 (L): CB 44.410 44.410 46.047 -1.637 RESID 419 (L): H 8.770 8.770 8.790 -0.020 RESID 420 (F): N 128.490 128.490 128.008 0.482 RESID 420 (F): C 171.110 171.110 174.827 -3.717 RESID 420 (F): CA 57.140 57.140 56.482 0.658 RESID 420 (F): CB 38.020 38.020 40.185 -2.165 RESID 420 (F): H 8.970 8.970 8.659 0.311 RESID 421 (W): N 134.400 134.400 131.735 2.665 RESID 421 (W): C 170.620 170.620 175.846 -5.226 RESID 421 (W): CA 54.450 54.450 57.217 -2.767 RESID 421 (W): CB 27.920 27.920 29.164 -1.244 RESID 421 (W): H 8.980 8.980 9.254 -0.274 RESID 422 (M): N 124.640 124.640 125.571 -0.931 RESID 422 (M): C 171.890 171.890 174.945 -3.055 RESID 422 (M): CA 58.440 58.440 60.714 -2.274 RESID 422 (M): CB 29.010 29.010 29.996 -0.986 RESID 422 (M): H 6.990 6.990 7.867 -0.877 RESID 424 (N): N 108.180 108.180 113.101 -4.921 RESID 424 (N): C 173.660 173.660 176.021 -2.361 RESID 424 (N): CA 50.510 50.510 52.642 -2.132 RESID 424 (N): CB 38.140 38.140 40.031 -1.891 RESID 424 (N): H 6.970 6.970 7.906 -0.936 RESID 425 (G): N 109.250 109.250 109.094 0.156 RESID 425 (G): C 171.710 171.710 173.515 -1.805 RESID 425 (G): CA 45.650 45.650 45.616 0.034 RESID 425 (G): H 8.190 8.190 8.458 -0.268 RESID 426 (K): N 121.410 121.410 119.352 2.058 RESID 426 (K): C 170.680 170.680 175.340 -4.660 RESID 426 (K): CA 53.910 53.910 54.374 -0.464 RESID 426 (K): CB 32.100 32.100 35.107 -3.007 RESID 427 (T): N 115.760 115.760 118.219 -2.459 RESID 427 (T): C 170.690 170.690 173.748 -3.058 RESID 427 (T): CA 60.170 60.170 61.823 -1.653 RESID 427 (T): CB 69.720 69.720 69.334 0.386 RESID 427 (T): H 7.970 7.970 8.579 -0.609 RESID 428 (Y): N 124.420 124.420 125.322 -0.902 RESID 428 (Y): C 171.450 171.450 174.727 -3.277 RESID 428 (Y): CA 54.820 54.820 56.207 -1.387 RESID 428 (Y): CB 39.570 39.570 38.857 0.713 RESID 428 (Y): H 9.400 9.400 9.429 -0.029 RESID 429 (F): N 119.010 119.010 123.910 -4.900 RESID 429 (F): C 172.380 172.380 174.845 -2.465 RESID 429 (F): CA 53.640 53.640 57.648 -4.008 RESID 429 (F): CB 40.240 40.240 39.751 0.489 RESID 429 (F): H 8.550 8.550 9.334 -0.784 RESID 430 (F): N 122.000 122.000 125.086 -3.086 RESID 430 (F): C 172.420 172.420 174.947 -2.527 RESID 430 (F): CA 56.280 56.280 57.647 -1.367 RESID 430 (F): CB 39.400 39.400 40.421 -1.021 RESID 430 (F): H 9.260 9.260 9.383 -0.123 RESID 431 (R): N 123.290 123.290 123.098 0.192 RESID 431 (R): C 173.080 173.080 176.784 -3.704 RESID 431 (R): CA 53.920 53.920 54.805 -0.885 RESID 431 (R): CB 30.370 30.370 32.580 -2.210 RESID 432 (G): N 121.860 121.860 117.204 4.656 RESID 432 (G): C 171.980 171.980 174.197 -2.217 RESID 432 (G): CA 46.490 46.490 46.882 -0.392 RESID 432 (G): H 9.930 9.930 9.796 0.134 RESID 433 (N): N 127.000 127.000 122.860 4.140 RESID 433 (N): C 172.050 172.050 174.532 -2.482 RESID 433 (N): CA 50.730 50.730 52.196 -1.466 RESID 433 (N): CB 36.350 36.350 39.259 -2.909 RESID 433 (N): H 8.440 8.440 8.616 -0.176 RESID 434 (K): N 119.690 119.690 120.347 -0.657 RESID 434 (K): C 172.350 172.350 173.958 -1.608 RESID 434 (K): CA 53.660 53.660 55.763 -2.103 RESID 434 (K): CB 36.440 36.440 37.493 -1.053 RESID 435 (Y): N 116.080 116.080 117.684 -1.604 RESID 435 (Y): C 169.690 169.690 173.644 -3.954 RESID 435 (Y): CA 54.850 54.850 55.378 -0.528 RESID 435 (Y): CB 41.040 41.040 41.447 -0.406 RESID 435 (Y): H 8.840 8.840 8.833 0.007 RESID 436 (Y): N 118.380 118.380 120.147 -1.767 RESID 436 (Y): C 170.720 170.720 174.712 -3.992 RESID 436 (Y): CA 56.300 56.300 56.181 0.118 RESID 436 (Y): CB 39.600 39.600 41.557 -1.957 RESID 436 (Y): H 9.200 9.200 9.675 -0.475 RESID 437 (R): N 124.500 124.500 124.952 -0.452 RESID 437 (R): C 169.600 169.600 174.794 -5.194 RESID 437 (R): CA 54.200 54.200 54.554 -0.354 RESID 437 (R): CB 29.870 29.870 30.579 -0.709 RESID 438 (F): N 130.100 130.100 128.381 1.719 RESID 438 (F): C 169.500 169.500 173.222 -3.722 RESID 438 (F): CA 56.250 56.250 56.633 -0.383 RESID 438 (F): CB 41.900 41.900 40.998 0.902 RESID 438 (F): H 9.480 9.480 9.313 0.167 RESID 439 (N): N 125.960 125.960 126.885 -0.925 RESID 439 (N): C 172.650 172.650 175.195 -2.545 RESID 439 (N): CA 50.680 50.680 51.378 -0.698 RESID 439 (N): CB 37.910 37.910 39.032 -1.121 RESID 439 (N): H 7.610 7.610 8.547 -0.937 RESID 440 (E): N 125.770 125.770 125.560 0.210 RESID 440 (E): C 175.540 175.540 177.158 -1.618 RESID 440 (E): CA 57.760 57.760 59.467 -1.707 RESID 440 (E): CB 28.320 28.320 29.457 -1.137 RESID 441 (E): N 119.290 119.290 116.549 2.741 RESID 441 (E): C 175.520 175.520 178.131 -2.611 RESID 441 (E): CA 58.290 58.290 58.343 -0.053 RESID 441 (E): CB 27.540 27.540 29.552 -2.012 RESID 442 (L): N 117.230 117.230 116.119 1.111 RESID 442 (L): C 173.760 173.760 176.890 -3.130 RESID 442 (L): CA 53.190 53.190 54.293 -1.103 RESID 442 (L): CB 40.410 40.410 42.853 -2.443 RESID 442 (L): H 7.240 7.240 7.357 -0.117 RESID 443 (R): N 115.940 115.940 115.289 0.651 RESID 443 (R): C 172.310 172.310 174.848 -2.538 RESID 443 (R): CA 55.520 55.520 57.063 -1.543 RESID 443 (R): CB 24.640 24.640 27.813 -3.173 RESID 444 (A): N 118.710 118.710 118.408 0.302 RESID 444 (A): C 173.970 173.970 175.664 -1.694 RESID 444 (A): CA 50.190 50.190 51.333 -1.143 RESID 444 (A): CB 20.880 20.880 22.838 -1.958 RESID 444 (A): H 6.940 6.940 7.397 -0.457 RESID 445 (V): N 124.050 124.050 119.343 4.707 RESID 445 (V): C 172.770 172.770 176.265 -3.495 RESID 445 (V): CA 61.800 61.800 62.397 -0.597 RESID 445 (V): CB 31.490 31.490 31.832 -0.342 RESID 445 (V): H 8.190 8.190 8.512 -0.322 RESID 446 (D): N 128.650 128.650 126.730 1.920 RESID 446 (D): C 174.230 174.230 175.973 -1.743 RESID 446 (D): CA 54.170 54.170 54.579 -0.409 RESID 446 (D): CB 40.640 40.640 42.005 -1.365 RESID 447 (S): N 115.550 115.550 114.991 0.559 RESID 447 (S): CA 59.650 59.650 58.590 1.060 RESID 447 (S): CB 62.220 62.220 63.869 -1.649 RESID 447 (S): H 8.400 8.400 8.333 0.067 RESID 448 (E): N 116.070 116.070 121.757 -5.687 RESID 448 (E): C 171.320 171.320 174.057 -2.737 RESID 448 (E): CA 56.740 56.740 57.221 -0.481 RESID 448 (E): CB 25.820 25.820 29.358 -3.538 RESID 449 (Y): N 116.070 116.070 118.499 -2.429 RESID 449 (Y): C 170.400 170.400 173.866 -3.466 RESID 449 (Y): CA 55.960 55.960 55.338 0.622 RESID 449 (Y): CB 36.930 36.930 40.158 -3.228 RESID 449 (Y): H 7.450 7.450 7.997 -0.547 RESID 451 (K): N 118.500 118.500 118.477 0.023 RESID 451 (K): C 171.490 171.490 175.270 -3.780 RESID 451 (K): CA 53.420 53.420 54.319 -0.900 RESID 451 (K): CB 35.480 35.480 34.643 0.837 RESID 452 (N): N 120.060 120.060 119.506 0.554 RESID 452 (N): C 173.910 173.910 176.905 -2.995 RESID 452 (N): CA 52.780 52.780 53.625 -0.845 RESID 452 (N): CB 38.880 38.880 38.522 0.358 RESID 452 (N): H 8.480 8.480 8.369 0.111 RESID 453 (I): N 124.000 124.000 126.448 -2.448 RESID 453 (I): C 173.170 173.170 176.592 -3.422 RESID 453 (I): CA 63.060 63.060 62.976 0.084 RESID 453 (I): CB 38.930 38.930 38.265 0.665 RESID 453 (I): H 8.390 8.390 8.830 -0.440 RESID 454 (K): N 123.470 123.470 119.969 3.501 RESID 454 (K): C 174.400 174.400 177.348 -2.948 RESID 454 (K): CA 57.370 57.370 58.727 -1.357 RESID 454 (K): CB 30.070 30.070 32.108 -2.038 RESID 455 (V): N 118.870 118.870 117.086 1.784 RESID 455 (V): CA 64.620 64.620 64.801 -0.181 RESID 455 (V): CB 31.280 31.280 31.461 -0.181 RESID 455 (V): H 7.440 7.440 7.382 0.058 RESID 458 (G): N 113.440 113.440 113.596 -0.156 RESID 458 (G): C 171.660 171.660 174.322 -2.662 RESID 458 (G): CA 43.320 43.320 44.830 -1.510 RESID 458 (G): H 8.570 8.570 8.581 -0.011 RESID 459 (I): N 125.290 125.290 124.274 1.016 RESID 459 (I): C 171.640 171.640 174.136 -2.496 RESID 459 (I): CA 50.850 50.850 57.345 -6.495 RESID 459 (I): CB 40.940 40.940 37.308 3.632 RESID 459 (I): H 7.920 7.920 7.757 0.163 RESID 461 (E): N 112.780 112.780 121.399 -8.619 RESID 461 (E): C 173.420 173.420 176.136 -2.716 RESID 461 (E): CA 54.490 54.490 56.616 -2.126 RESID 461 (E): CB 28.310 28.310 29.935 -1.625 RESID 462 (S): N 112.080 112.080 115.926 -3.846 RESID 462 (S): C 173.440 173.440 172.575 0.865 RESID 462 (S): CA 57.140 57.140 58.690 -1.550 RESID 462 (S): CB 61.250 61.250 61.936 -0.686 RESID 462 (S): H 8.430 8.430 8.458 -0.028 RESID 464 (R): N 112.600 112.600 117.689 -5.089 RESID 464 (R): C 175.580 175.580 174.970 0.610 RESID 464 (R): CA 53.890 53.890 55.807 -1.917 RESID 464 (R): CB 30.160 30.160 32.620 -2.460 RESID 465 (G): N 107.330 107.330 106.524 0.806 RESID 465 (G): C 169.370 169.370 172.013 -2.643 RESID 465 (G): CA 44.460 44.460 45.713 -1.253 RESID 465 (G): H 7.830 7.830 7.926 -0.096 RESID 466 (S): N 118.470 118.470 116.996 1.474 RESID 466 (S): C 170.800 170.800 173.120 -2.320 RESID 466 (S): CA 55.030 55.030 57.184 -2.154 RESID 466 (S): CB 63.420 63.420 65.275 -1.855 RESID 466 (S): H 9.370 9.370 8.521 0.849 RESID 467 (F): N 119.370 119.370 119.933 -0.563 RESID 467 (F): C 170.940 170.940 173.644 -2.704 RESID 467 (F): CA 54.910 54.910 56.345 -1.435 RESID 467 (F): CB 38.560 38.560 42.220 -3.660 RESID 467 (F): H 8.050 8.050 8.640 -0.590 RESID 468 (M): N 121.000 121.000 121.343 -0.343 RESID 468 (M): C 174.340 174.340 176.413 -2.073 RESID 468 (M): CA 54.890 54.890 54.329 0.561 RESID 468 (M): CB 33.420 33.420 34.311 -0.891 RESID 468 (M): H 9.290 9.290 8.654 0.636 RESID 469 (G): N 109.250 109.250 112.116 -2.866 RESID 469 (G): C 172.270 172.270 175.327 -3.057 RESID 469 (G): CA 44.080 44.080 44.364 -0.284 RESID 469 (G): H 8.890 8.890 8.973 -0.083 RESID 471 (D): N 119.270 119.270 118.629 0.641 RESID 471 (D): C 173.540 173.540 175.922 -2.382 RESID 471 (D): CA 52.330 52.330 53.820 -1.490 RESID 471 (D): CB 40.220 40.220 40.444 -0.224 RESID 473 (V): N 123.700 123.700 114.521 9.179 RESID 473 (V): C 172.150 172.150 174.965 -2.815 RESID 473 (V): CA 64.390 64.390 64.056 0.334 RESID 473 (V): CB 30.340 30.340 33.497 -3.157 RESID 473 (V): H 8.160 8.160 8.551 -0.391 RESID 474 (F): N 115.610 115.610 119.240 -3.630 RESID 474 (F): C 173.070 173.070 174.262 -1.192 RESID 474 (F): CA 55.170 55.170 56.020 -0.850 RESID 474 (F): CB 41.090 41.090 39.841 1.249 RESID 474 (F): H 7.700 7.700 8.902 -1.202 RESID 475 (T): N 119.160 119.160 120.503 -1.343 RESID 475 (T): C 169.600 169.600 172.688 -3.088 RESID 475 (T): CA 61.740 61.740 61.353 0.387 RESID 475 (T): CB 69.930 69.930 70.524 -0.594 RESID 475 (T): H 9.230 9.230 9.118 0.112 RESID 476 (Y): N 124.650 124.650 123.296 1.354 RESID 476 (Y): C 171.710 171.710 174.520 -2.810 RESID 476 (Y): CA 55.920 55.920 55.871 0.049 RESID 476 (Y): CB 39.570 39.570 40.957 -1.387 RESID 476 (Y): H 9.090 9.090 9.136 -0.046 RESID 477 (F): N 116.510 116.510 122.222 -5.712 RESID 477 (F): C 172.140 172.140 174.459 -2.319 RESID 477 (F): CA 55.440 55.440 56.631 -1.191 RESID 477 (F): CB 41.910 41.910 42.505 -0.595 RESID 477 (F): H 8.560 8.560 9.464 -0.904 RESID 478 (Y): N 121.900 121.900 126.043 -4.143 RESID 478 (Y): C 171.560 171.560 173.560 -2.000 RESID 478 (Y): CA 55.640 55.640 56.895 -1.254 RESID 478 (Y): CB 41.640 41.640 42.094 -0.454 RESID 478 (Y): H 8.900 8.900 9.347 -0.447 RESID 479 (K): N 127.120 127.120 128.339 -1.219 RESID 479 (K): C 174.000 174.000 175.360 -1.360 RESID 479 (K): CA 57.780 57.780 55.870 1.910 RESID 479 (K): CB 34.960 34.960 34.923 0.037 RESID 482 (K): N 123.810 123.810 119.026 4.784 RESID 482 (K): C 170.590 170.590 174.774 -4.184 RESID 482 (K): CA 54.310 54.310 55.370 -1.060 RESID 482 (K): CB 35.710 35.710 35.352 0.358 RESID 483 (Y): N 113.720 113.720 117.632 -3.912 RESID 483 (Y): C 169.810 169.810 173.424 -3.614 RESID 483 (Y): CA 54.790 54.790 55.278 -0.488 RESID 483 (Y): CB 41.920 41.920 41.662 0.258 RESID 483 (Y): H 8.390 8.390 8.643 -0.253 RESID 484 (W): N 120.770 120.770 122.578 -1.808 RESID 484 (W): C 170.690 170.690 175.333 -4.643 RESID 484 (W): CA 57.990 57.990 56.188 1.802 RESID 484 (W): CB 33.890 33.890 33.469 0.420 RESID 484 (W): H 9.390 9.390 9.522 -0.132 RESID 486 (F): N 130.520 130.520 127.931 2.589 RESID 486 (F): C 170.400 170.400 173.085 -2.685 RESID 486 (F): CA 57.120 57.120 56.560 0.560 RESID 486 (F): CB 40.990 40.990 41.378 -0.388 RESID 486 (F): H 9.770 9.770 9.341 0.429 RESID 487 (N): N 127.350 127.350 126.104 1.246 RESID 487 (N): C 171.720 171.720 175.649 -3.929 RESID 487 (N): CA 51.960 51.960 51.977 -0.018 RESID 487 (N): CB 38.330 38.330 39.486 -1.156 RESID 487 (N): H 7.990 7.990 7.915 0.075 RESID 488 (N): N 125.310 125.310 125.506 -0.196 RESID 488 (N): C 172.670 172.670 176.699 -4.029 RESID 488 (N): CA 54.580 54.580 55.527 -0.947 RESID 488 (N): CB 37.510 37.510 38.310 -0.800 RESID 488 (N): H 8.790 8.790 9.112 -0.322 RESID 489 (Q): N 118.250 118.250 116.737 1.513 RESID 489 (Q): C 174.930 174.930 176.507 -1.577 RESID 489 (Q): CA 56.590 56.590 56.740 -0.150 RESID 489 (Q): CB 26.950 26.950 28.997 -2.047 RESID 489 (Q): H 8.350 8.350 8.256 0.094 RESID 490 (K): N 117.080 117.080 118.010 -0.930 RESID 490 (K): C 172.560 172.560 176.561 -4.001 RESID 490 (K): CA 55.200 55.200 56.129 -0.929 RESID 490 (K): CB 32.190 32.190 34.552 -2.362 RESID 491 (L): N 116.330 116.330 117.800 -1.470 RESID 491 (L): C 172.100 172.100 174.828 -2.728 RESID 491 (L): CA 54.410 54.410 56.056 -1.646 RESID 491 (L): CB 36.110 36.110 40.569 -4.459 RESID 491 (L): H 7.720 7.720 8.361 -0.641 RESID 492 (K): N 112.210 112.210 116.865 -4.655 RESID 492 (K): C 174.000 174.000 174.786 -0.786 RESID 492 (K): CA 53.920 53.920 54.994 -1.074 RESID 492 (K): CB 35.050 35.050 36.555 -1.505 RESID 493 (V): N 124.290 124.290 124.158 0.132 RESID 493 (V): C 172.770 172.770 176.189 -3.419 RESID 493 (V): CA 62.620 62.620 62.601 0.019 RESID 493 (V): CB 31.040 31.040 31.831 -0.790 RESID 493 (V): H 8.140 8.140 8.546 -0.406 RESID 494 (E): N 127.400 127.400 127.043 0.357 RESID 494 (E): C 171.240 171.240 175.204 -3.964 RESID 494 (E): CA 53.900 53.900 54.702 -0.802 RESID 494 (E): CB 29.460 29.460 29.420 0.040 RESID 496 (G): N 110.170 110.170 108.511 1.659 RESID 496 (G): C 170.340 170.340 173.646 -3.306 RESID 496 (G): CA 43.790 43.790 44.842 -1.052 RESID 496 (G): H 8.380 8.380 8.589 -0.209 RESID 497 (Y): N 116.700 116.700 121.359 -4.659 RESID 497 (Y): C 170.680 170.680 174.788 -4.108 RESID 497 (Y): CA 55.880 55.880 55.670 0.210 RESID 497 (Y): CB 37.070 37.070 38.467 -1.397 RESID 497 (Y): H 7.100 7.100 7.524 -0.424 RESID 499 (K): N 118.550 118.550 118.643 -0.093 RESID 499 (K): C 172.160 172.160 175.773 -3.613 RESID 499 (K): CA 53.450 53.450 54.304 -0.854 RESID 499 (K): CB 35.360 35.360 36.060 -0.701 RESID 501 (A): N 132.310 132.310 130.322 1.988 RESID 501 (A): C 176.620 176.620 178.802 -2.182 RESID 501 (A): CA 52.770 52.770 54.915 -2.145 RESID 501 (A): CB 16.730 16.730 18.416 -1.686 RESID 501 (A): H 8.910 8.910 8.861 0.049 RESID 502 (L): N 116.370 116.370 118.590 -2.220 RESID 502 (L): C 174.590 174.590 178.686 -4.096 RESID 502 (L): CA 56.520 56.520 57.952 -1.431 RESID 502 (L): CB 38.500 38.500 41.543 -3.043 RESID 502 (L): H 7.090 7.090 7.929 -0.839 RESID 503 (R): N 117.390 117.390 119.393 -2.003 RESID 503 (R): C 175.440 175.440 177.607 -2.167 RESID 503 (R): CA 56.350 56.350 58.647 -2.297 RESID 503 (R): CB 29.270 29.270 30.073 -0.803 RESID 504 (D): N 115.000 115.000 118.668 -3.668 RESID 504 (D): C 174.190 174.190 176.503 -2.313 RESID 504 (D): CA 55.030 55.030 57.682 -2.652 RESID 504 (D): CB 38.490 38.490 41.353 -2.863 RESID 505 (W): N 116.270 116.270 118.042 -1.772 RESID 505 (W): C 174.200 174.200 177.416 -3.216 RESID 505 (W): CA 53.970 53.970 57.308 -3.338 RESID 505 (W): CB 29.670 29.670 30.135 -0.465 RESID 505 (W): H 7.620 7.620 7.696 -0.076 RESID 506 (M): N 109.460 109.460 114.427 -4.967 RESID 506 (M): C 172.980 172.980 178.015 -5.035 RESID 506 (M): CA 52.640 52.640 55.802 -3.162 RESID 506 (M): CB 29.630 29.630 32.898 -3.268 RESID 506 (M): H 6.430 6.430 8.052 -1.622 RESID 507 (G): N 106.190 106.190 104.362 1.828 RESID 507 (G): C 173.360 173.360 174.283 -0.923 RESID 507 (G): CA 45.630 45.630 44.805 0.825 RESID 507 (G): H 7.870 7.870 7.866 0.004 RESID 508 (C): N 119.500 119.500 121.475 -1.975 RESID 508 (C): C 170.150 170.150 172.991 -2.841 RESID 508 (C): CA 53.990 53.990 56.430 -2.440 RESID 508 (C): CB 39.270 39.270 26.953 12.317 RESID 508 (C): H 7.790 7.790 8.180 -0.390 N HA C CA CB H RESID 320 (D): -1.827 ----- -1.643 -1.438 -2.600 ----- RESID 321 (G): -2.868 ----- -2.836 0.115 ----- -0.176 RESID 322 (N): -0.421 ----- -3.128 -1.811 -3.210 1.005 RESID 323 (F): -4.196 ----- -1.769 -2.223 -3.761 -2.104 RESID 324 (D): 3.175 ----- -2.794 0.084 -1.802 ----- RESID 325 (T): -5.139 ----- -3.449 -1.551 -5.738 -0.251 RESID 326 (V): -1.107 ----- -3.515 -0.076 0.679 -0.728 RESID 327 (A): -1.254 ----- -2.913 -1.057 -0.517 0.460 RESID 328 (M): 1.346 ----- -2.598 -2.186 ----- -0.832 RESID 329 (L): -0.617 ----- -4.101 -1.732 -3.487 -0.429 RESID 330 (R): 5.908 ----- -2.295 -2.184 ----- ----- RESID 331 (G): 0.563 ----- -3.522 -0.149 ----- -0.116 RESID 332 (E): -0.460 ----- -4.062 -1.644 0.479 ----- RESID 333 (M): -0.659 ----- -2.894 -0.457 -0.915 0.039 RESID 334 (F): -0.414 ----- -2.852 -1.614 2.001 0.046 RESID 335 (V): -1.352 ----- -2.809 -0.959 1.007 -0.263 RESID 336 (F): -4.669 ----- -0.883 -0.733 -0.642 -1.082 RESID 337 (K): 0.187 ----- -5.143 1.910 1.326 ----- RESID 338 (E): 6.120 ----- -2.202 -1.641 -3.154 ----- RESID 339 (R): 4.807 ----- -3.234 -0.199 -2.773 ----- RESID 340 (W): 2.912 ----- -3.020 -0.329 -2.184 0.309 RESID 341 (F): 0.626 ----- -3.371 -0.795 -0.407 0.672 RESID 342 (W): -3.209 ----- -3.302 -0.090 -0.691 0.254 RESID 344 (V): -0.948 ----- -1.856 -0.465 -0.383 -0.228 RESID 345 (R): -2.690 ----- -1.760 -0.867 -0.468 ----- RESID 346 (N): 0.507 ----- ----- -0.285 ----- 0.483 RESID 347 (N): -0.212 ----- -2.496 -2.856 -1.871 0.081 RESID 348 (Q): -1.331 ----- -2.486 -1.593 -2.406 -0.754 RESID 349 (V): 1.108 ----- -1.630 0.447 -0.981 -0.061 RESID 350 (M): 2.184 ----- -3.469 -0.148 -1.346 -0.633 RESID 351 (D): 0.449 ----- -2.804 0.940 -1.879 ----- RESID 352 (G): 1.507 ----- -3.873 -1.467 ----- -0.203 RESID 353 (Y): -5.097 ----- -3.976 0.964 -2.109 -0.431 RESID 355 (M): -3.109 ----- -3.989 -0.187 -0.597 0.330 RESID 357 (I): 3.776 ----- -2.269 -0.679 0.896 0.659 RESID 358 (G): -0.278 ----- -2.770 -1.622 ----- 0.085 RESID 359 (Q): -2.451 ----- -4.305 -2.385 -1.086 -0.267 RESID 362 (R): -0.964 ----- -2.407 0.720 -1.111 ----- RESID 363 (G): 0.239 ----- -0.558 -1.244 ----- 0.337 RESID 364 (L): -1.897 ----- ----- 3.767 -2.788 0.036 RESID 366 (A): -7.174 ----- -2.055 -1.799 -0.996 -1.012 RESID 367 (S): -2.389 ----- -0.693 -2.534 -2.219 -0.668 RESID 368 (I): -1.674 ----- -2.194 1.378 -2.136 -0.343 RESID 369 (N): -3.989 ----- ----- -1.098 -1.189 0.247 RESID 370 (T): -0.882 ----- -4.217 -0.174 -5.128 -0.197 RESID 371 (A): 2.562 ----- -1.857 -1.819 0.831 0.197 RESID 372 (Y): -0.465 ----- -5.110 -1.355 -0.300 0.658 RESID 373 (E): 1.833 ----- -3.775 -2.370 -1.110 ----- RESID 374 (R): -1.498 ----- -1.427 -0.484 -1.693 ----- RESID 375 (K): 2.955 ----- -3.321 0.098 -2.458 ----- RESID 376 (D): -1.988 ----- -2.793 -1.970 -2.522 ----- RESID 377 (G): 0.584 ----- -2.572 -1.142 ----- 0.469 RESID 378 (K): -2.301 ----- -3.238 0.644 -3.494 ----- RESID 379 (F): 0.558 ----- -3.215 -4.647 -0.306 0.044 RESID 380 (V): 0.377 ----- -2.910 -1.809 -0.753 0.076 RESID 381 (F): -4.512 ----- -1.998 -0.930 1.160 -0.687 RESID 382 (F): -3.519 ----- -1.003 -1.191 -2.333 -0.732 RESID 383 (K): -2.661 ----- -3.430 1.254 -0.497 ----- RESID 384 (G): 3.111 ----- -2.819 -0.182 ----- -0.793 RESID 385 (D): 0.269 ----- -3.027 -1.661 -3.042 ----- RESID 386 (K): -1.392 ----- -2.550 -1.395 1.200 ----- RESID 387 (H): -4.451 ----- -3.780 -0.723 -1.766 -0.413 RESID 388 (W): 1.004 ----- -3.890 1.801 0.609 -0.078 RESID 389 (V): ----- ----- ----- -1.028 -1.361 ----- RESID 391 (D): -4.028 ----- -2.848 -1.851 -0.776 ----- RESID 392 (E): 0.342 ----- ----- -1.228 ----- ----- RESID 394 (S): 0.227 ----- -2.149 -0.622 -2.080 0.256 RESID 395 (L): 7.425 ----- -2.236 0.107 -2.967 -0.069 RESID 396 (E): 2.431 ----- -3.521 -1.400 -1.235 ----- RESID 398 (G): 0.900 ----- ----- -0.868 ----- -0.061 RESID 399 (Y): -2.603 ----- -4.253 1.481 -2.245 -0.666 RESID 401 (K): -4.356 ----- -2.402 -1.202 1.019 ----- RESID 402 (H): 6.664 ----- -1.551 -0.249 -0.547 0.428 RESID 403 (I): 2.588 ----- -2.198 -0.974 -1.075 -0.110 RESID 405 (E): -1.994 ----- -1.806 -1.832 -1.710 ----- RESID 406 (L): 2.340 ----- -2.642 0.796 -2.863 0.212 RESID 407 (G): -3.899 ----- -3.447 -1.737 ----- -0.682 RESID 408 (R): -2.347 ----- -2.514 0.610 -0.340 ----- RESID 409 (G): -3.291 ----- -2.490 0.055 ----- -0.137 RESID 410 (L): -1.075 ----- -3.854 -1.417 -2.390 0.112 RESID 412 (T): -4.158 ----- -2.245 -1.653 0.175 -0.651 RESID 413 (D): 0.349 ----- -2.973 -0.212 -3.253 ----- RESID 414 (K): -0.447 ----- -4.976 -0.507 -3.523 ----- RESID 415 (I): 0.079 ----- -3.151 -1.293 -2.519 0.524 RESID 416 (D): -2.755 ----- -3.550 0.100 -2.985 ----- RESID 417 (A): -6.889 ----- -3.146 -1.651 -3.583 -0.492 RESID 418 (A): 2.406 ----- -3.735 -1.202 0.334 -0.437 RESID 419 (L): -0.568 ----- -2.881 -1.524 -1.637 -0.020 RESID 420 (F): 0.482 ----- -3.717 0.658 -2.165 0.311 RESID 421 (W): 2.665 ----- -5.226 -2.767 -1.244 -0.274 RESID 422 (M): -0.931 ----- -3.055 -2.274 -0.986 -0.877 RESID 424 (N): -4.921 ----- -2.361 -2.132 -1.891 -0.936 RESID 425 (G): 0.156 ----- -1.805 0.034 ----- -0.268 RESID 426 (K): 2.058 ----- -4.660 -0.464 -3.007 ----- RESID 427 (T): -2.459 ----- -3.058 -1.653 0.386 -0.609 RESID 428 (Y): -0.902 ----- -3.277 -1.387 0.713 -0.029 RESID 429 (F): -4.900 ----- -2.465 -4.008 0.489 -0.784 RESID 430 (F): -3.086 ----- -2.527 -1.367 -1.021 -0.123 RESID 431 (R): 0.192 ----- -3.704 -0.885 -2.210 ----- RESID 432 (G): 4.656 ----- -2.217 -0.392 ----- 0.134 RESID 433 (N): 4.140 ----- -2.482 -1.466 -2.909 -0.176 RESID 434 (K): -0.657 ----- -1.608 -2.103 -1.053 ----- RESID 435 (Y): -1.604 ----- -3.954 -0.528 -0.406 0.007 RESID 436 (Y): -1.767 ----- -3.992 0.118 -1.957 -0.475 RESID 437 (R): -0.452 ----- -5.194 -0.354 -0.709 ----- RESID 438 (F): 1.719 ----- -3.722 -0.383 0.902 0.167 RESID 439 (N): -0.925 ----- -2.545 -0.698 -1.121 -0.937 RESID 440 (E): 0.210 ----- -1.618 -1.707 -1.137 ----- RESID 441 (E): 2.741 ----- -2.611 -0.053 -2.012 ----- RESID 442 (L): 1.111 ----- -3.130 -1.103 -2.443 -0.117 RESID 443 (R): 0.651 ----- -2.538 -1.543 -3.173 ----- RESID 444 (A): 0.302 ----- -1.694 -1.143 -1.958 -0.457 RESID 445 (V): 4.707 ----- -3.495 -0.597 -0.342 -0.322 RESID 446 (D): 1.920 ----- -1.743 -0.409 -1.365 ----- RESID 447 (S): 0.559 ----- ----- 1.060 -1.649 0.067 RESID 448 (E): -5.687 ----- -2.737 -0.481 -3.538 ----- RESID 449 (Y): -2.429 ----- -3.466 0.622 -3.228 -0.547 RESID 451 (K): 0.023 ----- -3.780 -0.900 0.837 ----- RESID 452 (N): 0.554 ----- -2.995 -0.845 0.358 0.111 RESID 453 (I): -2.448 ----- -3.422 0.084 0.665 -0.440 RESID 454 (K): 3.501 ----- -2.948 -1.357 -2.038 ----- RESID 455 (V): 1.784 ----- ----- -0.181 -0.181 0.058 RESID 458 (G): -0.156 ----- -2.662 -1.510 ----- -0.011 RESID 459 (I): 1.016 ----- -2.496 -6.495 3.632 0.163 RESID 461 (E): -8.619 ----- -2.716 -2.126 -1.625 ----- RESID 462 (S): -3.846 ----- 0.865 -1.550 -0.686 -0.028 RESID 464 (R): -5.089 ----- 0.610 -1.917 -2.460 ----- RESID 465 (G): 0.806 ----- -2.643 -1.253 ----- -0.096 RESID 466 (S): 1.474 ----- -2.320 -2.154 -1.855 0.849 RESID 467 (F): -0.563 ----- -2.704 -1.435 -3.660 -0.590 RESID 468 (M): -0.343 ----- -2.073 0.561 -0.891 0.636 RESID 469 (G): -2.866 ----- -3.057 -0.284 ----- -0.083 RESID 471 (D): 0.641 ----- -2.382 -1.490 -0.224 ----- RESID 473 (V): 9.179 ----- -2.815 0.334 -3.157 -0.391 RESID 474 (F): -3.630 ----- -1.192 -0.850 1.249 -1.202 RESID 475 (T): -1.343 ----- -3.088 0.387 -0.594 0.112 RESID 476 (Y): 1.354 ----- -2.810 0.049 -1.387 -0.046 RESID 477 (F): -5.712 ----- -2.319 -1.191 -0.595 -0.904 RESID 478 (Y): -4.143 ----- -2.000 -1.254 -0.454 -0.447 RESID 479 (K): -1.219 ----- -1.360 1.910 0.037 ----- RESID 482 (K): 4.784 ----- -4.184 -1.060 0.358 ----- RESID 483 (Y): -3.912 ----- -3.614 -0.488 0.258 -0.253 RESID 484 (W): -1.808 ----- -4.643 1.802 0.420 -0.132 RESID 486 (F): 2.589 ----- -2.685 0.560 -0.388 0.429 RESID 487 (N): 1.246 ----- -3.929 -0.018 -1.156 0.075 RESID 488 (N): -0.196 ----- -4.029 -0.947 -0.800 -0.322 RESID 489 (Q): 1.513 ----- -1.577 -0.150 -2.047 0.094 RESID 490 (K): -0.930 ----- -4.001 -0.929 -2.362 ----- RESID 491 (L): -1.470 ----- -2.728 -1.646 -4.459 -0.641 RESID 492 (K): -4.655 ----- -0.786 -1.074 -1.505 ----- RESID 493 (V): 0.132 ----- -3.419 0.019 -0.790 -0.406 RESID 494 (E): 0.357 ----- -3.964 -0.802 0.040 ----- RESID 496 (G): 1.659 ----- -3.306 -1.052 ----- -0.209 RESID 497 (Y): -4.659 ----- -4.108 0.210 -1.397 -0.424 RESID 499 (K): -0.093 ----- -3.613 -0.854 -0.701 ----- RESID 501 (A): 1.988 ----- -2.182 -2.145 -1.686 0.049 RESID 502 (L): -2.220 ----- -4.096 -1.431 -3.043 -0.839 RESID 503 (R): -2.003 ----- -2.167 -2.297 -0.803 ----- RESID 504 (D): -3.668 ----- -2.313 -2.652 -2.863 ----- RESID 505 (W): -1.772 ----- -3.216 -3.338 -0.465 -0.076 RESID 506 (M): -4.967 ----- -5.035 -3.162 -3.268 -1.622 RESID 507 (G): 1.828 ----- -0.923 0.825 ----- 0.004 RESID 508 (C): -1.975 ----- -2.841 -2.440 12.317 -0.390 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 163 Average Difference: 0.566 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.043 ppm Count: 156 Average Difference: 2.864 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.552 ppm Count: 164 Average Difference: 0.897 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 143 Average Difference: 1.137 +/- 2.093 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 114 Average Difference: 0.194 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 117.953 -1.673 RESID 319 (C): C 172.450 172.450 175.466 -3.016 RESID 319 (C): CA 54.120 54.120 58.900 -4.780 RESID 319 (C): CB 35.790 35.790 25.613 10.177 RESID 319 (C): H 7.840 7.840 8.747 -0.907 RESID 320 (D): N 119.490 119.490 121.342 -1.852 RESID 320 (D): C 175.400 175.400 176.417 -1.017 RESID 320 (D): CA 54.340 54.340 56.469 -2.129 RESID 320 (D): CB 38.850 38.850 41.180 -2.330 RESID 321 (G): N 104.340 104.340 104.842 -0.502 RESID 321 (G): C 170.010 170.010 172.762 -2.752 RESID 321 (G): CA 44.330 44.330 43.934 0.396 RESID 321 (G): H 7.400 7.400 7.323 0.077 RESID 322 (N): N 116.480 116.480 117.287 -0.807 RESID 322 (N): C 171.640 171.640 174.699 -3.059 RESID 322 (N): CA 52.380 52.380 53.987 -1.607 RESID 322 (N): CB 34.920 34.920 38.205 -3.285 RESID 322 (N): H 9.680 9.680 8.620 1.060 RESID 323 (F): N 115.350 115.350 120.677 -5.327 RESID 323 (F): C 174.210 174.210 175.944 -1.734 RESID 323 (F): CA 55.380 55.380 57.965 -2.585 RESID 323 (F): CB 36.620 36.620 40.035 -3.415 RESID 323 (F): H 5.830 5.830 7.870 -2.040 RESID 324 (D): N 123.020 123.020 119.687 3.333 RESID 324 (D): C 173.680 173.680 176.602 -2.922 RESID 324 (D): CA 57.140 57.140 57.305 -0.165 RESID 324 (D): CB 40.690 40.690 43.206 -2.516 RESID 325 (T): N 105.520 105.520 111.203 -5.683 RESID 325 (T): C 168.580 168.580 172.071 -3.491 RESID 325 (T): CA 60.900 60.900 62.575 -1.675 RESID 325 (T): CB 65.930 65.930 71.780 -5.850 RESID 325 (T): H 7.510 7.510 7.834 -0.324 RESID 326 (V): N 123.990 123.990 124.679 -0.689 RESID 326 (V): C 170.540 170.540 173.961 -3.421 RESID 326 (V): CA 60.760 60.760 61.126 -0.366 RESID 326 (V): CB 34.420 34.420 34.248 0.172 RESID 326 (V): H 7.590 7.590 8.552 -0.962 RESID 327 (A): N 127.500 127.500 128.071 -0.571 RESID 327 (A): C 171.890 171.890 174.740 -2.850 RESID 327 (A): CA 48.790 48.790 50.318 -1.528 RESID 327 (A): CB 22.630 22.630 23.144 -0.514 RESID 327 (A): H 9.320 9.320 8.787 0.533 RESID 328 (M): N 120.340 120.340 118.820 1.520 RESID 328 (M): C 172.020 172.020 175.200 -3.180 RESID 328 (M): CA 51.980 51.980 53.990 -2.010 RESID 328 (M): H 7.590 7.590 8.460 -0.870 RESID 329 (L): N 125.310 125.310 126.027 -0.717 RESID 329 (L): C 173.050 173.050 176.720 -3.670 RESID 329 (L): CA 52.430 52.430 54.251 -1.821 RESID 329 (L): CB 39.490 39.490 42.859 -3.369 RESID 329 (L): H 8.810 8.810 9.313 -0.503 RESID 330 (R): N 128.670 128.670 123.148 5.522 RESID 330 (R): C 174.170 174.170 176.689 -2.519 RESID 330 (R): CA 55.090 55.090 57.028 -1.938 RESID 331 (G): N 103.730 103.730 103.467 0.263 RESID 331 (G): C 170.600 170.600 174.251 -3.651 RESID 331 (G): CA 44.710 44.710 44.967 -0.257 RESID 331 (G): H 8.530 8.530 8.379 0.151 RESID 332 (E): N 120.620 120.620 120.631 -0.011 RESID 332 (E): C 170.500 170.500 174.811 -4.311 RESID 332 (E): CA 53.020 53.020 54.859 -1.839 RESID 332 (E): CB 31.000 31.000 31.225 -0.225 RESID 333 (M): N 123.040 123.040 122.159 0.881 RESID 333 (M): C 171.330 171.330 174.354 -3.024 RESID 333 (M): CA 54.800 54.800 55.322 -0.522 RESID 333 (M): CB 32.080 32.080 33.224 -1.144 RESID 333 (M): H 8.110 8.110 8.231 -0.121 RESID 334 (F): N 125.980 125.980 126.336 -0.356 RESID 334 (F): C 171.160 171.160 174.013 -2.853 RESID 334 (F): CA 55.140 55.140 56.727 -1.587 RESID 334 (F): CB 42.140 42.140 40.373 1.767 RESID 334 (F): H 8.960 8.960 9.023 -0.062 RESID 335 (V): N 122.770 122.770 124.347 -1.577 RESID 335 (V): C 172.130 172.130 174.806 -2.676 RESID 335 (V): CA 60.110 60.110 61.182 -1.072 RESID 335 (V): CB 32.790 32.790 32.011 0.779 RESID 335 (V): H 8.600 8.600 8.771 -0.171 RESID 336 (F): N 124.470 124.470 128.301 -3.831 RESID 336 (F): C 173.710 173.710 174.614 -0.904 RESID 336 (F): CA 56.600 56.600 56.888 -0.288 RESID 336 (F): CB 40.360 40.360 41.966 -1.606 RESID 336 (F): H 8.350 8.350 9.527 -1.177 RESID 337 (K): N 124.820 124.820 123.670 1.150 RESID 337 (K): C 171.000 171.000 176.348 -5.348 RESID 337 (K): CA 56.800 56.800 56.340 0.460 RESID 337 (K): CB 35.580 35.580 35.219 0.361 RESID 338 (E): N 132.800 132.800 126.225 6.575 RESID 338 (E): C 174.450 174.450 176.665 -2.215 RESID 338 (E): CA 58.230 58.230 59.683 -1.453 RESID 338 (E): CB 25.610 25.610 28.682 -3.072 RESID 339 (R): N 123.480 123.480 119.424 4.056 RESID 339 (R): C 172.210 172.210 175.876 -3.666 RESID 339 (R): CA 55.350 55.350 55.958 -0.608 RESID 339 (R): CB 28.510 28.510 31.345 -2.835 RESID 340 (W): N 123.870 123.870 121.205 2.665 RESID 340 (W): C 171.350 171.350 174.498 -3.148 RESID 340 (W): CA 56.500 56.500 55.311 1.189 RESID 340 (W): CB 32.000 32.000 33.011 -1.011 RESID 340 (W): H 8.620 8.620 8.193 0.427 RESID 341 (F): N 115.800 115.800 116.018 -0.218 RESID 341 (F): C 169.600 169.600 173.122 -3.522 RESID 341 (F): CA 54.890 54.890 55.616 -0.726 RESID 341 (F): CB 41.490 41.490 42.207 -0.717 RESID 341 (F): H 8.970 8.970 8.671 0.298 RESID 342 (W): N 116.890 116.890 120.611 -3.721 RESID 342 (W): C 171.160 171.160 174.549 -3.389 RESID 342 (W): CA 56.050 56.050 55.935 0.114 RESID 342 (W): CB 33.320 33.320 33.821 -0.501 RESID 342 (W): H 9.270 9.270 9.205 0.065 RESID 344 (V): N 120.270 120.270 121.581 -1.311 RESID 344 (V): C 171.570 171.570 173.743 -2.173 RESID 344 (V): CA 58.350 58.350 59.150 -0.800 RESID 344 (V): CB 33.170 33.170 32.439 0.731 RESID 344 (V): H 7.650 7.650 7.790 -0.140 RESID 345 (R): N 123.680 123.680 124.571 -0.891 RESID 345 (R): C 173.020 173.020 174.812 -1.792 RESID 345 (R): CA 54.760 54.760 56.121 -1.361 RESID 345 (R): CB 32.120 32.120 33.678 -1.558 RESID 346 (N): N 124.330 124.330 125.101 -0.771 RESID 346 (N): CA 53.290 53.290 54.013 -0.723 RESID 346 (N): H 9.380 9.380 9.085 0.295 RESID 347 (N): N 112.720 112.720 111.188 1.532 RESID 347 (N): C 170.830 170.830 173.655 -2.825 RESID 347 (N): CA 51.920 51.920 54.697 -2.777 RESID 347 (N): CB 36.400 36.400 38.163 -1.763 RESID 347 (N): H 8.750 8.750 8.644 0.106 RESID 348 (Q): N 113.940 113.940 116.775 -2.835 RESID 348 (Q): C 171.870 171.870 174.217 -2.347 RESID 348 (Q): CA 52.950 52.950 55.166 -2.216 RESID 348 (Q): CB 31.010 31.010 32.674 -1.664 RESID 348 (Q): H 7.050 7.050 7.419 -0.369 RESID 349 (V): N 124.270 124.270 123.493 0.777 RESID 349 (V): C 174.380 174.380 176.162 -1.782 RESID 349 (V): CA 62.160 62.160 61.600 0.560 RESID 349 (V): CB 30.660 30.660 31.662 -1.002 RESID 349 (V): H 8.540 8.540 8.536 0.004 RESID 350 (M): N 128.170 128.170 126.216 1.954 RESID 350 (M): C 173.040 173.040 176.399 -3.359 RESID 350 (M): CA 55.400 55.400 55.691 -0.291 RESID 350 (M): CB 32.370 32.370 33.525 -1.155 RESID 350 (M): H 8.010 8.010 8.394 -0.384 RESID 351 (D): N 121.540 121.540 120.280 1.260 RESID 351 (D): C 174.270 174.270 176.825 -2.555 RESID 351 (D): CA 55.060 55.060 54.385 0.675 RESID 351 (D): CB 39.610 39.610 41.319 -1.709 RESID 352 (G): N 110.480 110.480 111.382 -0.902 RESID 352 (G): C 169.810 169.810 173.341 -3.531 RESID 352 (G): CA 43.460 43.460 44.795 -1.335 RESID 352 (G): H 8.430 8.430 8.316 0.114 RESID 353 (Y): N 116.590 116.590 120.318 -3.728 RESID 353 (Y): C 170.540 170.540 174.098 -3.558 RESID 353 (Y): CA 55.880 55.880 54.177 1.703 RESID 353 (Y): CB 36.450 36.450 38.943 -2.493 RESID 353 (Y): H 7.140 7.140 7.277 -0.137 RESID 355 (M): N 119.690 119.690 123.973 -4.283 RESID 355 (M): C 169.770 169.770 173.387 -3.617 RESID 355 (M): CA 51.790 51.790 51.859 -0.069 RESID 355 (M): CB 34.580 34.580 34.554 0.026 RESID 355 (M): H 8.320 8.320 7.870 0.450 RESID 357 (I): N 128.410 128.410 124.841 3.569 RESID 357 (I): C 175.580 175.580 177.918 -2.338 RESID 357 (I): CA 64.980 64.980 65.691 -0.711 RESID 357 (I): CB 38.690 38.690 37.960 0.730 RESID 357 (I): H 9.000 9.000 9.159 -0.159 RESID 358 (G): N 103.620 103.620 104.850 -1.230 RESID 358 (G): C 172.130 172.130 174.774 -2.644 RESID 358 (G): CA 44.490 44.490 46.132 -1.642 RESID 358 (G): H 8.620 8.620 8.567 0.053 RESID 359 (Q): N 116.900 116.900 120.684 -3.784 RESID 359 (Q): C 172.420 172.420 177.288 -4.868 RESID 359 (Q): CA 55.160 55.160 57.708 -2.548 RESID 359 (Q): CB 27.940 27.940 29.243 -1.303 RESID 359 (Q): H 7.320 7.320 7.680 -0.360 RESID 362 (R): N 123.330 123.330 123.625 -0.295 RESID 362 (R): C 173.930 173.930 176.475 -2.545 RESID 362 (R): CA 58.710 58.710 57.809 0.900 RESID 362 (R): CB 28.120 28.120 29.070 -0.950 RESID 363 (G): N 113.280 113.280 111.841 1.439 RESID 363 (G): C 172.320 172.320 172.606 -0.286 RESID 363 (G): CA 43.440 43.440 44.775 -1.335 RESID 363 (G): H 8.560 8.560 8.113 0.447 RESID 364 (L): N 120.390 120.390 122.412 -2.022 RESID 364 (L): CA 55.550 55.550 51.800 3.751 RESID 364 (L): CB 39.720 39.720 42.285 -2.565 RESID 364 (L): H 7.630 7.630 7.733 -0.103 RESID 366 (A): N 112.730 112.730 119.825 -7.095 RESID 366 (A): C 174.680 174.680 176.857 -2.177 RESID 366 (A): CA 49.610 49.610 51.443 -1.833 RESID 366 (A): CB 19.060 19.060 20.016 -0.956 RESID 366 (A): H 7.000 7.000 8.048 -1.048 RESID 367 (S): N 112.050 112.050 113.851 -1.801 RESID 367 (S): C 173.030 173.030 173.404 -0.374 RESID 367 (S): CA 57.110 57.110 59.673 -2.563 RESID 367 (S): CB 59.200 59.200 61.219 -2.019 RESID 367 (S): H 8.090 8.090 8.810 -0.720 RESID 368 (I): N 114.470 114.470 116.003 -1.533 RESID 368 (I): C 172.110 172.110 174.223 -2.113 RESID 368 (I): CA 60.510 60.510 59.346 1.164 RESID 368 (I): CB 37.590 37.590 39.479 -1.889 RESID 368 (I): H 7.600 7.600 8.031 -0.431 RESID 369 (N): N 114.340 114.340 117.993 -3.653 RESID 369 (N): CA 54.010 54.010 54.666 -0.656 RESID 369 (N): CB 40.450 40.450 42.502 -2.052 RESID 369 (N): H 9.190 9.190 9.009 0.181 RESID 370 (T): N 109.290 109.290 112.036 -2.746 RESID 370 (T): C 167.900 167.900 172.025 -4.125 RESID 370 (T): CA 61.130 61.130 61.685 -0.555 RESID 370 (T): CB 67.520 67.520 72.879 -5.359 RESID 370 (T): H 7.470 7.470 7.792 -0.322 RESID 371 (A): N 126.300 126.300 124.565 1.735 RESID 371 (A): C 172.740 172.740 174.599 -1.859 RESID 371 (A): CA 49.920 49.920 51.994 -2.074 RESID 371 (A): CB 22.420 22.420 21.821 0.599 RESID 371 (A): H 8.670 8.670 8.558 0.112 RESID 372 (Y): N 117.070 117.070 117.753 -0.683 RESID 372 (Y): C 167.960 167.960 172.989 -5.029 RESID 372 (Y): CA 55.360 55.360 56.870 -1.510 RESID 372 (Y): CB 39.450 39.450 39.526 -0.076 RESID 372 (Y): H 8.850 8.850 8.001 0.849 RESID 373 (E): N 122.650 122.650 120.680 1.970 RESID 373 (E): C 172.140 172.140 175.773 -3.633 RESID 373 (E): CA 53.000 53.000 55.227 -2.227 RESID 373 (E): CB 30.020 30.020 31.520 -1.500 RESID 374 (R): N 123.910 123.910 123.642 0.268 RESID 374 (R): C 174.590 174.590 176.026 -1.436 RESID 374 (R): CA 53.660 53.660 53.442 0.218 RESID 374 (R): CB 29.900 29.900 32.123 -2.223 RESID 375 (K): N 121.670 121.670 119.108 2.562 RESID 375 (K): C 174.370 174.370 177.430 -3.060 RESID 375 (K): CA 58.770 58.770 58.574 0.196 RESID 375 (K): CB 30.340 30.340 32.486 -2.146 RESID 376 (D): N 114.870 114.870 116.714 -1.844 RESID 376 (D): C 174.310 174.310 177.141 -2.831 RESID 376 (D): CA 52.210 52.210 55.003 -2.793 RESID 376 (D): CB 38.190 38.190 41.515 -3.325 RESID 377 (G): N 109.050 109.050 108.321 0.729 RESID 377 (G): C 171.700 171.700 174.005 -2.305 RESID 377 (G): CA 43.560 43.560 44.592 -1.032 RESID 377 (G): H 7.920 7.920 7.328 0.592 RESID 378 (K): N 119.440 119.440 121.478 -2.038 RESID 378 (K): C 172.100 172.100 175.035 -2.935 RESID 378 (K): CA 55.820 55.820 54.752 1.068 RESID 378 (K): CB 30.130 30.130 33.776 -3.647 RESID 379 (F): N 119.230 119.230 117.145 2.085 RESID 379 (F): C 171.750 171.750 174.772 -3.022 RESID 379 (F): CA 51.660 51.660 56.429 -4.769 RESID 379 (F): CB 38.840 38.840 39.993 -1.153 RESID 379 (F): H 8.500 8.500 8.344 0.156 RESID 380 (V): N 123.080 123.080 121.018 2.062 RESID 380 (V): C 171.660 171.660 174.320 -2.660 RESID 380 (V): CA 59.300 59.300 60.945 -1.645 RESID 380 (V): CB 30.940 30.940 32.064 -1.124 RESID 380 (V): H 8.740 8.740 8.431 0.309 RESID 381 (F): N 122.010 122.010 126.032 -4.022 RESID 381 (F): C 172.770 172.770 174.766 -1.996 RESID 381 (F): CA 55.060 55.060 55.870 -0.809 RESID 381 (F): CB 42.870 42.870 41.344 1.526 RESID 381 (F): H 8.710 8.710 9.201 -0.491 RESID 382 (F): N 119.140 119.140 123.277 -4.137 RESID 382 (F): C 173.300 173.300 174.361 -1.061 RESID 382 (F): CA 56.280 56.280 57.450 -1.170 RESID 382 (F): CB 40.680 40.680 42.545 -1.865 RESID 382 (F): H 8.780 8.780 9.469 -0.689 RESID 383 (K): N 121.980 121.980 124.907 -2.927 RESID 383 (K): C 173.400 173.400 176.215 -2.815 RESID 383 (K): CA 56.600 56.600 56.011 0.589 RESID 383 (K): CB 33.860 33.860 33.867 -0.007 RESID 384 (G): N 121.230 121.230 116.599 4.631 RESID 384 (G): C 170.470 170.470 173.992 -3.522 RESID 384 (G): CA 46.330 46.330 46.150 0.180 RESID 384 (G): H 9.090 9.090 9.014 0.076 RESID 385 (D): N 123.940 123.940 124.002 -0.062 RESID 385 (D): C 172.720 172.720 175.770 -3.050 RESID 385 (D): CA 52.120 52.120 53.808 -1.688 RESID 385 (D): CB 37.900 37.900 41.323 -3.423 RESID 386 (K): N 118.020 118.020 119.226 -1.206 RESID 386 (K): C 172.130 172.130 174.768 -2.638 RESID 386 (K): CA 53.240 53.240 54.604 -1.364 RESID 386 (K): CB 36.030 36.030 34.740 1.290 RESID 387 (H): N 112.460 112.460 116.830 -4.370 RESID 387 (H): C 169.230 169.230 173.060 -3.830 RESID 387 (H): CA 53.270 53.270 54.189 -0.919 RESID 387 (H): CB 30.880 30.880 32.632 -1.752 RESID 387 (H): H 8.180 8.180 8.672 -0.492 RESID 388 (W): N 121.170 121.170 120.851 0.319 RESID 388 (W): C 170.610 170.610 174.510 -3.900 RESID 388 (W): CA 58.100 58.100 56.023 2.077 RESID 388 (W): CB 34.210 34.210 32.873 1.337 RESID 388 (W): H 9.160 9.160 9.176 -0.016 RESID 389 (V): CA 59.630 59.630 60.814 -1.184 RESID 389 (V): CB 31.780 31.780 31.981 -0.201 RESID 391 (D): N 121.310 121.310 125.327 -4.017 RESID 391 (D): C 173.460 173.460 176.454 -2.994 RESID 391 (D): CA 51.080 51.080 53.191 -2.111 RESID 391 (D): CB 39.890 39.890 40.932 -1.042 RESID 392 (E): N 124.540 124.540 125.278 -0.738 RESID 392 (E): CA 58.220 58.220 59.505 -1.285 RESID 394 (S): N 116.210 116.210 116.439 -0.229 RESID 394 (S): C 170.920 170.920 173.090 -2.170 RESID 394 (S): CA 56.680 56.680 57.569 -0.889 RESID 394 (S): CB 62.780 62.780 64.597 -1.817 RESID 394 (S): H 8.210 8.210 8.111 0.099 RESID 395 (L): N 133.510 133.510 126.325 7.185 RESID 395 (L): C 173.970 173.970 176.111 -2.141 RESID 395 (L): CA 54.170 54.170 54.052 0.118 RESID 395 (L): CB 39.540 39.540 42.321 -2.781 RESID 395 (L): H 8.640 8.640 8.439 0.201 RESID 396 (E): N 130.330 130.330 127.181 3.149 RESID 396 (E): C 171.360 171.360 174.779 -3.419 RESID 396 (E): CA 54.100 54.100 54.398 -0.298 RESID 396 (E): CB 28.120 28.120 29.485 -1.365 RESID 398 (G): N 109.700 109.700 108.715 0.985 RESID 398 (G): CA 44.040 44.040 44.824 -0.784 RESID 398 (G): H 8.540 8.540 8.648 -0.108 RESID 399 (Y): N 117.160 117.160 121.572 -4.412 RESID 399 (Y): C 170.500 170.500 174.448 -3.948 RESID 399 (Y): CA 55.970 55.970 55.236 0.734 RESID 399 (Y): CB 36.750 36.750 38.596 -1.846 RESID 399 (Y): H 7.290 7.290 7.565 -0.275 RESID 401 (K): N 116.010 116.010 118.659 -2.649 RESID 401 (K): C 173.160 173.160 175.127 -1.967 RESID 401 (K): CA 53.050 53.050 54.349 -1.298 RESID 401 (K): CB 36.600 36.600 36.540 0.060 RESID 402 (H): N 125.670 125.670 118.831 6.839 RESID 402 (H): C 175.960 175.960 177.494 -1.534 RESID 402 (H): CA 56.810 56.810 58.057 -1.247 RESID 402 (H): CB 29.700 29.700 30.413 -0.713 RESID 402 (H): H 9.090 9.090 8.625 0.465 RESID 403 (I): N 125.460 125.460 123.058 2.402 RESID 403 (I): C 175.500 175.500 177.493 -1.993 RESID 403 (I): CA 64.820 64.820 65.601 -0.781 RESID 403 (I): CB 36.370 36.370 37.577 -1.207 RESID 403 (I): H 8.360 8.360 8.510 -0.150 RESID 405 (E): N 115.940 115.940 117.825 -1.885 RESID 405 (E): C 175.530 175.530 177.821 -2.291 RESID 405 (E): CA 55.550 55.550 57.318 -1.768 RESID 405 (E): CB 27.770 27.770 29.992 -2.222 RESID 406 (L): N 122.370 122.370 119.484 2.886 RESID 406 (L): C 173.990 173.990 176.482 -2.492 RESID 406 (L): CA 56.460 56.460 55.981 0.479 RESID 406 (L): CB 40.450 40.450 42.913 -2.463 RESID 406 (L): H 7.790 7.790 7.457 0.333 RESID 407 (G): N 100.420 100.420 102.840 -2.420 RESID 407 (G): C 168.370 168.370 172.055 -3.685 RESID 407 (G): CA 43.710 43.710 44.806 -1.096 RESID 407 (G): H 6.570 6.570 7.140 -0.570 RESID 408 (R): N 119.880 119.880 120.679 -0.799 RESID 408 (R): C 174.320 174.320 176.635 -2.315 RESID 408 (R): CA 55.360 55.360 55.047 0.313 RESID 408 (R): CB 30.230 30.230 31.511 -1.281 RESID 409 (G): N 110.180 110.180 111.690 -1.510 RESID 409 (G): C 171.480 171.480 173.937 -2.457 RESID 409 (G): CA 44.660 44.660 44.842 -0.182 RESID 409 (G): H 8.470 8.470 8.722 -0.252 RESID 410 (L): N 120.260 120.260 121.332 -1.072 RESID 410 (L): C 171.460 171.460 174.515 -3.055 RESID 410 (L): CA 51.350 51.350 51.323 0.027 RESID 410 (L): CB 39.050 39.050 42.200 -3.150 RESID 410 (L): H 7.370 7.370 7.509 -0.139 RESID 412 (T): N 107.350 107.350 112.222 -4.872 RESID 412 (T): C 171.370 171.370 175.219 -3.849 RESID 412 (T): CA 60.430 60.430 62.297 -1.867 RESID 412 (T): CB 68.450 68.450 68.786 -0.336 RESID 412 (T): H 8.020 8.020 8.488 -0.468 RESID 413 (D): N 119.010 119.010 120.581 -1.571 RESID 413 (D): C 171.650 171.650 175.917 -4.267 RESID 413 (D): CA 53.640 53.640 54.757 -1.117 RESID 413 (D): CB 39.170 39.170 41.014 -1.844 RESID 414 (K): N 116.840 116.840 116.875 -0.035 RESID 414 (K): C 169.410 169.410 174.619 -5.209 RESID 414 (K): CA 54.200 54.200 55.600 -1.400 RESID 414 (K): CB 31.610 31.610 35.302 -3.692 RESID 415 (I): N 118.470 118.470 120.365 -1.895 RESID 415 (I): C 172.080 172.080 175.286 -3.206 RESID 415 (I): CA 58.060 58.060 59.329 -1.269 RESID 415 (I): CB 38.030 38.030 38.885 -0.855 RESID 415 (I): H 8.990 8.990 8.696 0.294 RESID 416 (D): N 122.450 122.450 126.051 -3.601 RESID 416 (D): C 172.090 172.090 175.774 -3.684 RESID 416 (D): CA 56.180 56.180 56.629 -0.449 RESID 416 (D): CB 40.360 40.360 42.834 -2.474 RESID 417 (A): N 113.150 113.150 119.604 -6.454 RESID 417 (A): C 171.870 171.870 175.014 -3.144 RESID 417 (A): CA 50.320 50.320 51.724 -1.404 RESID 417 (A): CB 19.100 19.100 22.698 -3.598 RESID 417 (A): H 7.370 7.370 7.668 -0.298 RESID 418 (A): N 124.680 124.680 121.592 3.088 RESID 418 (A): C 171.250 171.250 174.873 -3.623 RESID 418 (A): CA 49.990 49.990 51.281 -1.291 RESID 418 (A): CB 21.570 21.570 21.301 0.269 RESID 418 (A): H 8.000 8.000 8.322 -0.322 RESID 419 (L): N 123.840 123.840 124.546 -0.706 RESID 419 (L): C 171.530 171.530 174.336 -2.806 RESID 419 (L): CA 52.160 52.160 53.636 -1.476 RESID 419 (L): CB 44.410 44.410 46.009 -1.599 RESID 419 (L): H 8.770 8.770 9.077 -0.307 RESID 420 (F): N 128.490 128.490 127.880 0.610 RESID 420 (F): C 171.110 171.110 174.764 -3.654 RESID 420 (F): CA 57.140 57.140 55.999 1.141 RESID 420 (F): CB 38.020 38.020 40.189 -2.169 RESID 420 (F): H 8.970 8.970 8.617 0.353 RESID 421 (W): N 134.400 134.400 131.589 2.811 RESID 421 (W): C 170.620 170.620 175.791 -5.171 RESID 421 (W): CA 54.450 54.450 57.228 -2.778 RESID 421 (W): CB 27.920 27.920 29.634 -1.714 RESID 421 (W): H 8.980 8.980 9.139 -0.159 RESID 422 (M): N 124.640 124.640 125.666 -1.026 RESID 422 (M): C 171.890 171.890 175.170 -3.280 RESID 422 (M): CA 58.440 58.440 59.583 -1.143 RESID 422 (M): CB 29.010 29.010 29.098 -0.088 RESID 422 (M): H 6.990 6.990 7.895 -0.905 RESID 424 (N): N 108.180 108.180 112.614 -4.434 RESID 424 (N): C 173.660 173.660 175.678 -2.018 RESID 424 (N): CA 50.510 50.510 52.288 -1.778 RESID 424 (N): CB 38.140 38.140 38.809 -0.668 RESID 424 (N): H 6.970 6.970 8.301 -1.331 RESID 425 (G): N 109.250 109.250 109.522 -0.272 RESID 425 (G): C 171.710 171.710 173.845 -2.135 RESID 425 (G): CA 45.650 45.650 45.700 -0.050 RESID 425 (G): H 8.190 8.190 8.310 -0.120 RESID 426 (K): N 121.410 121.410 120.064 1.346 RESID 426 (K): C 170.680 170.680 175.288 -4.608 RESID 426 (K): CA 53.910 53.910 54.309 -0.399 RESID 426 (K): CB 32.100 32.100 35.040 -2.940 RESID 427 (T): N 115.760 115.760 121.406 -5.646 RESID 427 (T): C 170.690 170.690 173.776 -3.086 RESID 427 (T): CA 60.170 60.170 62.357 -2.187 RESID 427 (T): CB 69.720 69.720 68.482 1.238 RESID 427 (T): H 7.970 7.970 8.441 -0.470 RESID 428 (Y): N 124.420 124.420 127.124 -2.704 RESID 428 (Y): C 171.450 171.450 174.443 -2.993 RESID 428 (Y): CA 54.820 54.820 56.647 -1.827 RESID 428 (Y): CB 39.570 39.570 39.083 0.487 RESID 428 (Y): H 9.400 9.400 9.355 0.045 RESID 429 (F): N 119.010 119.010 123.420 -4.410 RESID 429 (F): C 172.380 172.380 174.751 -2.371 RESID 429 (F): CA 53.640 53.640 57.253 -3.613 RESID 429 (F): CB 40.240 40.240 41.135 -0.895 RESID 429 (F): H 8.550 8.550 9.027 -0.477 RESID 430 (F): N 122.000 122.000 123.043 -1.043 RESID 430 (F): C 172.420 172.420 174.082 -1.662 RESID 430 (F): CA 56.280 56.280 57.157 -0.878 RESID 430 (F): CB 39.400 39.400 41.678 -2.278 RESID 430 (F): H 9.260 9.260 9.477 -0.217 RESID 431 (R): N 123.290 123.290 123.908 -0.618 RESID 431 (R): C 173.080 173.080 176.540 -3.460 RESID 431 (R): CA 53.920 53.920 54.651 -0.731 RESID 431 (R): CB 30.370 30.370 31.937 -1.567 RESID 432 (G): N 121.860 121.860 118.224 3.636 RESID 432 (G): C 171.980 171.980 173.747 -1.767 RESID 432 (G): CA 46.490 46.490 46.861 -0.371 RESID 432 (G): H 9.930 9.930 9.999 -0.069 RESID 433 (N): N 127.000 127.000 122.757 4.243 RESID 433 (N): C 172.050 172.050 174.438 -2.388 RESID 433 (N): CA 50.730 50.730 52.719 -1.989 RESID 433 (N): CB 36.350 36.350 39.331 -2.981 RESID 433 (N): H 8.440 8.440 8.498 -0.058 RESID 434 (K): N 119.690 119.690 121.168 -1.478 RESID 434 (K): C 172.350 172.350 174.471 -2.121 RESID 434 (K): CA 53.660 53.660 54.950 -1.290 RESID 434 (K): CB 36.440 36.440 35.443 0.997 RESID 435 (Y): N 116.080 116.080 120.520 -4.440 RESID 435 (Y): C 169.690 169.690 173.755 -4.065 RESID 435 (Y): CA 54.850 54.850 55.354 -0.504 RESID 435 (Y): CB 41.040 41.040 41.042 -0.002 RESID 435 (Y): H 8.840 8.840 9.048 -0.208 RESID 436 (Y): N 118.380 118.380 121.324 -2.944 RESID 436 (Y): C 170.720 170.720 175.030 -4.310 RESID 436 (Y): CA 56.300 56.300 56.234 0.065 RESID 436 (Y): CB 39.600 39.600 42.436 -2.836 RESID 436 (Y): H 9.200 9.200 9.627 -0.427 RESID 437 (R): N 124.500 124.500 122.863 1.637 RESID 437 (R): C 169.600 169.600 174.622 -5.022 RESID 437 (R): CA 54.200 54.200 54.476 -0.276 RESID 437 (R): CB 29.870 29.870 31.092 -1.222 RESID 438 (F): N 130.100 130.100 128.049 2.051 RESID 438 (F): C 169.500 169.500 173.096 -3.596 RESID 438 (F): CA 56.250 56.250 56.437 -0.187 RESID 438 (F): CB 41.900 41.900 41.130 0.770 RESID 438 (F): H 9.480 9.480 9.393 0.087 RESID 439 (N): N 125.960 125.960 126.659 -0.699 RESID 439 (N): C 172.650 172.650 175.332 -2.682 RESID 439 (N): CA 50.680 50.680 51.261 -0.581 RESID 439 (N): CB 37.910 37.910 38.680 -0.770 RESID 439 (N): H 7.610 7.610 8.385 -0.775 RESID 440 (E): N 125.770 125.770 125.084 0.686 RESID 440 (E): C 175.540 175.540 177.207 -1.667 RESID 440 (E): CA 57.760 57.760 58.800 -1.040 RESID 440 (E): CB 28.320 28.320 29.364 -1.044 RESID 441 (E): N 119.290 119.290 116.673 2.617 RESID 441 (E): C 175.520 175.520 177.306 -1.786 RESID 441 (E): CA 58.290 58.290 57.572 0.718 RESID 441 (E): CB 27.540 27.540 29.955 -2.415 RESID 442 (L): N 117.230 117.230 117.036 0.194 RESID 442 (L): C 173.760 173.760 176.866 -3.106 RESID 442 (L): CA 53.190 53.190 54.141 -0.951 RESID 442 (L): CB 40.410 40.410 43.373 -2.963 RESID 442 (L): H 7.240 7.240 7.591 -0.351 RESID 443 (R): N 115.940 115.940 116.009 -0.069 RESID 443 (R): C 172.310 172.310 174.777 -2.467 RESID 443 (R): CA 55.520 55.520 57.153 -1.633 RESID 443 (R): CB 24.640 24.640 28.211 -3.571 RESID 444 (A): N 118.710 118.710 118.380 0.330 RESID 444 (A): C 173.970 173.970 175.668 -1.698 RESID 444 (A): CA 50.190 50.190 51.474 -1.284 RESID 444 (A): CB 20.880 20.880 22.808 -1.928 RESID 444 (A): H 6.940 6.940 7.315 -0.375 RESID 445 (V): N 124.050 124.050 119.783 4.267 RESID 445 (V): C 172.770 172.770 176.303 -3.533 RESID 445 (V): CA 61.800 61.800 62.238 -0.438 RESID 445 (V): CB 31.490 31.490 32.282 -0.792 RESID 445 (V): H 8.190 8.190 8.549 -0.359 RESID 446 (D): N 128.650 128.650 126.830 1.820 RESID 446 (D): C 174.230 174.230 176.190 -1.960 RESID 446 (D): CA 54.170 54.170 54.918 -0.748 RESID 446 (D): CB 40.640 40.640 42.016 -1.376 RESID 447 (S): N 115.550 115.550 116.532 -0.982 RESID 447 (S): CA 59.650 59.650 59.566 0.084 RESID 447 (S): CB 62.220 62.220 63.891 -1.671 RESID 447 (S): H 8.400 8.400 8.217 0.183 RESID 448 (E): N 116.070 116.070 116.823 -0.753 RESID 448 (E): C 171.320 171.320 174.490 -3.170 RESID 448 (E): CA 56.740 56.740 57.801 -1.061 RESID 448 (E): CB 25.820 25.820 28.839 -3.019 RESID 449 (Y): N 116.070 116.070 118.588 -2.518 RESID 449 (Y): C 170.400 170.400 174.017 -3.617 RESID 449 (Y): CA 55.960 55.960 55.415 0.545 RESID 449 (Y): CB 36.930 36.930 39.183 -2.253 RESID 449 (Y): H 7.450 7.450 7.363 0.087 RESID 451 (K): N 118.500 118.500 119.429 -0.929 RESID 451 (K): C 171.490 171.490 174.763 -3.273 RESID 451 (K): CA 53.420 53.420 54.664 -1.244 RESID 451 (K): CB 35.480 35.480 34.795 0.685 RESID 452 (N): N 120.060 120.060 118.790 1.270 RESID 452 (N): C 173.910 173.910 177.267 -3.357 RESID 452 (N): CA 52.780 52.780 53.764 -0.984 RESID 452 (N): CB 38.880 38.880 38.768 0.112 RESID 452 (N): H 8.480 8.480 8.480 -0.000 RESID 453 (I): N 124.000 124.000 126.587 -2.587 RESID 453 (I): C 173.170 173.170 176.572 -3.402 RESID 453 (I): CA 63.060 63.060 63.088 -0.028 RESID 453 (I): CB 38.930 38.930 38.253 0.677 RESID 453 (I): H 8.390 8.390 9.267 -0.877 RESID 454 (K): N 123.470 123.470 120.092 3.378 RESID 454 (K): C 174.400 174.400 177.381 -2.981 RESID 454 (K): CA 57.370 57.370 58.887 -1.517 RESID 454 (K): CB 30.070 30.070 32.136 -2.066 RESID 455 (V): N 118.870 118.870 116.941 1.929 RESID 455 (V): CA 64.620 64.620 64.597 0.023 RESID 455 (V): CB 31.280 31.280 31.553 -0.273 RESID 455 (V): H 7.440 7.440 7.399 0.041 RESID 458 (G): N 113.440 113.440 112.790 0.650 RESID 458 (G): C 171.660 171.660 174.497 -2.837 RESID 458 (G): CA 43.320 43.320 44.840 -1.520 RESID 458 (G): H 8.570 8.570 8.417 0.153 RESID 459 (I): N 125.290 125.290 124.683 0.607 RESID 459 (I): C 171.640 171.640 174.523 -2.883 RESID 459 (I): CA 50.850 50.850 57.701 -6.851 RESID 459 (I): CB 40.940 40.940 36.885 4.055 RESID 459 (I): H 7.920 7.920 7.670 0.250 RESID 461 (E): N 112.780 112.780 120.710 -7.930 RESID 461 (E): C 173.420 173.420 176.495 -3.075 RESID 461 (E): CA 54.490 54.490 56.773 -2.283 RESID 461 (E): CB 28.310 28.310 30.026 -1.716 RESID 462 (S): N 112.080 112.080 115.764 -3.684 RESID 462 (S): C 173.440 173.440 172.978 0.462 RESID 462 (S): CA 57.140 57.140 58.677 -1.537 RESID 462 (S): CB 61.250 61.250 61.359 -0.109 RESID 462 (S): H 8.430 8.430 8.863 -0.433 RESID 464 (R): N 112.600 112.600 118.173 -5.573 RESID 464 (R): C 175.580 175.580 175.023 0.557 RESID 464 (R): CA 53.890 53.890 54.925 -1.035 RESID 464 (R): CB 30.160 30.160 32.213 -2.053 RESID 465 (G): N 107.330 107.330 106.785 0.545 RESID 465 (G): C 169.370 169.370 171.940 -2.570 RESID 465 (G): CA 44.460 44.460 45.749 -1.289 RESID 465 (G): H 7.830 7.830 7.841 -0.011 RESID 466 (S): N 118.470 118.470 117.930 0.540 RESID 466 (S): C 170.800 170.800 173.229 -2.429 RESID 466 (S): CA 55.030 55.030 56.857 -1.827 RESID 466 (S): CB 63.420 63.420 65.598 -2.178 RESID 466 (S): H 9.370 9.370 8.516 0.854 RESID 467 (F): N 119.370 119.370 118.969 0.401 RESID 467 (F): C 170.940 170.940 173.625 -2.685 RESID 467 (F): CA 54.910 54.910 56.508 -1.598 RESID 467 (F): CB 38.560 38.560 41.822 -3.262 RESID 467 (F): H 8.050 8.050 8.566 -0.516 RESID 468 (M): N 121.000 121.000 120.785 0.215 RESID 468 (M): C 174.340 174.340 176.358 -2.018 RESID 468 (M): CA 54.890 54.890 54.307 0.583 RESID 468 (M): CB 33.420 33.420 34.791 -1.371 RESID 468 (M): H 9.290 9.290 8.620 0.670 RESID 469 (G): N 109.250 109.250 112.108 -2.858 RESID 469 (G): C 172.270 172.270 175.448 -3.178 RESID 469 (G): CA 44.080 44.080 44.061 0.019 RESID 469 (G): H 8.890 8.890 8.869 0.021 RESID 471 (D): N 119.270 119.270 119.080 0.190 RESID 471 (D): C 173.540 173.540 176.019 -2.479 RESID 471 (D): CA 52.330 52.330 53.861 -1.530 RESID 471 (D): CB 40.220 40.220 40.255 -0.035 RESID 473 (V): N 123.700 123.700 109.012 14.688 RESID 473 (V): C 172.150 172.150 174.973 -2.823 RESID 473 (V): CA 64.390 64.390 62.558 1.832 RESID 473 (V): CB 30.340 30.340 33.072 -2.732 RESID 473 (V): H 8.160 8.160 8.338 -0.178 RESID 474 (F): N 115.610 115.610 120.833 -5.223 RESID 474 (F): C 173.070 173.070 174.072 -1.002 RESID 474 (F): CA 55.170 55.170 55.779 -0.609 RESID 474 (F): CB 41.090 41.090 40.502 0.588 RESID 474 (F): H 7.700 7.700 8.871 -1.171 RESID 475 (T): N 119.160 119.160 120.561 -1.401 RESID 475 (T): C 169.600 169.600 172.694 -3.094 RESID 475 (T): CA 61.740 61.740 61.332 0.408 RESID 475 (T): CB 69.930 69.930 70.614 -0.684 RESID 475 (T): H 9.230 9.230 9.191 0.039 RESID 476 (Y): N 124.650 124.650 123.121 1.529 RESID 476 (Y): C 171.710 171.710 174.456 -2.746 RESID 476 (Y): CA 55.920 55.920 55.656 0.264 RESID 476 (Y): CB 39.570 39.570 40.959 -1.389 RESID 476 (Y): H 9.090 9.090 9.118 -0.028 RESID 477 (F): N 116.510 116.510 122.067 -5.557 RESID 477 (F): C 172.140 172.140 174.346 -2.206 RESID 477 (F): CA 55.440 55.440 56.693 -1.253 RESID 477 (F): CB 41.910 41.910 42.812 -0.902 RESID 477 (F): H 8.560 8.560 9.284 -0.724 RESID 478 (Y): N 121.900 121.900 126.328 -4.428 RESID 478 (Y): C 171.560 171.560 173.631 -2.071 RESID 478 (Y): CA 55.640 55.640 56.835 -1.195 RESID 478 (Y): CB 41.640 41.640 42.194 -0.554 RESID 478 (Y): H 8.900 8.900 9.468 -0.568 RESID 479 (K): N 127.120 127.120 128.342 -1.222 RESID 479 (K): C 174.000 174.000 175.305 -1.305 RESID 479 (K): CA 57.780 57.780 56.041 1.739 RESID 479 (K): CB 34.960 34.960 34.850 0.110 RESID 482 (K): N 123.810 123.810 118.492 5.318 RESID 482 (K): C 170.590 170.590 174.674 -4.084 RESID 482 (K): CA 54.310 54.310 55.153 -0.843 RESID 482 (K): CB 35.710 35.710 35.896 -0.186 RESID 483 (Y): N 113.720 113.720 116.994 -3.274 RESID 483 (Y): C 169.810 169.810 173.601 -3.791 RESID 483 (Y): CA 54.790 54.790 55.224 -0.434 RESID 483 (Y): CB 41.920 41.920 41.276 0.644 RESID 483 (Y): H 8.390 8.390 8.423 -0.033 RESID 484 (W): N 120.770 120.770 122.886 -2.116 RESID 484 (W): C 170.690 170.690 175.576 -4.886 RESID 484 (W): CA 57.990 57.990 56.370 1.621 RESID 484 (W): CB 33.890 33.890 33.078 0.812 RESID 484 (W): H 9.390 9.390 9.619 -0.229 RESID 486 (F): N 130.520 130.520 128.123 2.397 RESID 486 (F): C 170.400 170.400 173.167 -2.767 RESID 486 (F): CA 57.120 57.120 56.784 0.336 RESID 486 (F): CB 40.990 40.990 41.000 -0.010 RESID 486 (F): H 9.770 9.770 9.414 0.356 RESID 487 (N): N 127.350 127.350 126.744 0.606 RESID 487 (N): C 171.720 171.720 175.816 -4.096 RESID 487 (N): CA 51.960 51.960 52.395 -0.435 RESID 487 (N): CB 38.330 38.330 39.648 -1.318 RESID 487 (N): H 7.990 7.990 8.217 -0.227 RESID 488 (N): N 125.310 125.310 126.510 -1.200 RESID 488 (N): C 172.670 172.670 176.918 -4.248 RESID 488 (N): CA 54.580 54.580 55.646 -1.066 RESID 488 (N): CB 37.510 37.510 38.294 -0.784 RESID 488 (N): H 8.790 8.790 9.004 -0.214 RESID 489 (Q): N 118.250 118.250 118.861 -0.611 RESID 489 (Q): C 174.930 174.930 176.886 -1.956 RESID 489 (Q): CA 56.590 56.590 57.920 -1.330 RESID 489 (Q): CB 26.950 26.950 28.973 -2.023 RESID 489 (Q): H 8.350 8.350 8.388 -0.038 RESID 490 (K): N 117.080 117.080 117.876 -0.796 RESID 490 (K): C 172.560 172.560 176.838 -4.278 RESID 490 (K): CA 55.200 55.200 56.265 -1.065 RESID 490 (K): CB 32.190 32.190 33.462 -1.272 RESID 491 (L): N 116.330 116.330 118.402 -2.072 RESID 491 (L): C 172.100 172.100 174.634 -2.534 RESID 491 (L): CA 54.410 54.410 55.734 -1.324 RESID 491 (L): CB 36.110 36.110 41.040 -4.930 RESID 491 (L): H 7.720 7.720 8.098 -0.378 RESID 492 (K): N 112.210 112.210 116.435 -4.225 RESID 492 (K): C 174.000 174.000 174.335 -0.335 RESID 492 (K): CA 53.920 53.920 55.044 -1.124 RESID 492 (K): CB 35.050 35.050 36.505 -1.455 RESID 493 (V): N 124.290 124.290 123.438 0.852 RESID 493 (V): C 172.770 172.770 176.134 -3.364 RESID 493 (V): CA 62.620 62.620 62.717 -0.097 RESID 493 (V): CB 31.040 31.040 31.607 -0.567 RESID 493 (V): H 8.140 8.140 8.689 -0.549 RESID 494 (E): N 127.400 127.400 127.273 0.127 RESID 494 (E): C 171.240 171.240 175.087 -3.847 RESID 494 (E): CA 53.900 53.900 54.435 -0.535 RESID 494 (E): CB 29.460 29.460 29.628 -0.168 RESID 496 (G): N 110.170 110.170 108.259 1.911 RESID 496 (G): C 170.340 170.340 173.490 -3.150 RESID 496 (G): CA 43.790 43.790 45.020 -1.230 RESID 496 (G): H 8.380 8.380 8.455 -0.075 RESID 497 (Y): N 116.700 116.700 120.238 -3.538 RESID 497 (Y): C 170.680 170.680 174.383 -3.703 RESID 497 (Y): CA 55.880 55.880 54.937 0.943 RESID 497 (Y): CB 37.070 37.070 39.412 -2.342 RESID 497 (Y): H 7.100 7.100 7.615 -0.515 RESID 499 (K): N 118.550 118.550 118.603 -0.053 RESID 499 (K): C 172.160 172.160 175.457 -3.297 RESID 499 (K): CA 53.450 53.450 54.050 -0.600 RESID 499 (K): CB 35.360 35.360 36.104 -0.744 RESID 501 (A): N 132.310 132.310 131.335 0.975 RESID 501 (A): C 176.620 176.620 178.722 -2.102 RESID 501 (A): CA 52.770 52.770 54.580 -1.810 RESID 501 (A): CB 16.730 16.730 18.691 -1.961 RESID 501 (A): H 8.910 8.910 9.172 -0.262 RESID 502 (L): N 116.370 116.370 118.743 -2.373 RESID 502 (L): C 174.590 174.590 178.663 -4.073 RESID 502 (L): CA 56.520 56.520 57.779 -1.259 RESID 502 (L): CB 38.500 38.500 41.634 -3.134 RESID 502 (L): H 7.090 7.090 7.805 -0.715 RESID 503 (R): N 117.390 117.390 119.657 -2.267 RESID 503 (R): C 175.440 175.440 177.949 -2.509 RESID 503 (R): CA 56.350 56.350 59.037 -2.687 RESID 503 (R): CB 29.270 29.270 30.092 -0.822 RESID 504 (D): N 115.000 115.000 118.161 -3.161 RESID 504 (D): C 174.190 174.190 176.578 -2.388 RESID 504 (D): CA 55.030 55.030 56.902 -1.872 RESID 504 (D): CB 38.490 38.490 40.976 -2.486 RESID 505 (W): N 116.270 116.270 118.049 -1.779 RESID 505 (W): C 174.200 174.200 177.233 -3.033 RESID 505 (W): CA 53.970 53.970 57.480 -3.510 RESID 505 (W): CB 29.670 29.670 30.069 -0.399 RESID 505 (W): H 7.620 7.620 7.552 0.068 RESID 506 (M): N 109.460 109.460 113.647 -4.187 RESID 506 (M): C 172.980 172.980 177.580 -4.600 RESID 506 (M): CA 52.640 52.640 55.586 -2.946 RESID 506 (M): CB 29.630 29.630 32.678 -3.048 RESID 506 (M): H 6.430 6.430 7.953 -1.523 RESID 507 (G): N 106.190 106.190 104.382 1.808 RESID 507 (G): C 173.360 173.360 174.702 -1.342 RESID 507 (G): CA 45.630 45.630 45.107 0.523 RESID 507 (G): H 7.870 7.870 7.701 0.169 RESID 508 (C): N 119.500 119.500 121.314 -1.814 RESID 508 (C): C 170.150 170.150 173.036 -2.886 RESID 508 (C): CA 53.990 53.990 56.335 -2.345 RESID 508 (C): CB 39.270 39.270 26.988 12.282 RESID 508 (C): H 7.790 7.790 8.186 -0.396 N HA C CA CB H RESID 320 (D): -1.852 ----- -1.017 -2.129 -2.330 ----- RESID 321 (G): -0.502 ----- -2.752 0.396 ----- 0.077 RESID 322 (N): -0.807 ----- -3.059 -1.607 -3.285 1.060 RESID 323 (F): -5.327 ----- -1.734 -2.585 -3.415 -2.040 RESID 324 (D): 3.333 ----- -2.922 -0.165 -2.516 ----- RESID 325 (T): -5.683 ----- -3.491 -1.675 -5.850 -0.324 RESID 326 (V): -0.689 ----- -3.421 -0.366 0.172 -0.962 RESID 327 (A): -0.571 ----- -2.850 -1.528 -0.514 0.533 RESID 328 (M): 1.520 ----- -3.180 -2.010 ----- -0.870 RESID 329 (L): -0.717 ----- -3.670 -1.821 -3.369 -0.503 RESID 330 (R): 5.522 ----- -2.519 -1.938 ----- ----- RESID 331 (G): 0.263 ----- -3.651 -0.257 ----- 0.151 RESID 332 (E): -0.011 ----- -4.311 -1.839 -0.225 ----- RESID 333 (M): 0.881 ----- -3.024 -0.522 -1.144 -0.121 RESID 334 (F): -0.356 ----- -2.853 -1.587 1.767 -0.062 RESID 335 (V): -1.577 ----- -2.676 -1.072 0.779 -0.171 RESID 336 (F): -3.831 ----- -0.904 -0.288 -1.606 -1.177 RESID 337 (K): 1.150 ----- -5.348 0.460 0.361 ----- RESID 338 (E): 6.575 ----- -2.215 -1.453 -3.072 ----- RESID 339 (R): 4.056 ----- -3.666 -0.608 -2.835 ----- RESID 340 (W): 2.665 ----- -3.148 1.189 -1.011 0.427 RESID 341 (F): -0.218 ----- -3.522 -0.726 -0.717 0.298 RESID 342 (W): -3.721 ----- -3.389 0.114 -0.501 0.065 RESID 344 (V): -1.311 ----- -2.173 -0.800 0.731 -0.140 RESID 345 (R): -0.891 ----- -1.792 -1.361 -1.558 ----- RESID 346 (N): -0.771 ----- ----- -0.723 ----- 0.295 RESID 347 (N): 1.532 ----- -2.825 -2.777 -1.763 0.106 RESID 348 (Q): -2.835 ----- -2.347 -2.216 -1.664 -0.369 RESID 349 (V): 0.777 ----- -1.782 0.560 -1.002 0.004 RESID 350 (M): 1.954 ----- -3.359 -0.291 -1.155 -0.384 RESID 351 (D): 1.260 ----- -2.555 0.675 -1.709 ----- RESID 352 (G): -0.902 ----- -3.531 -1.335 ----- 0.114 RESID 353 (Y): -3.728 ----- -3.558 1.703 -2.493 -0.137 RESID 355 (M): -4.283 ----- -3.617 -0.069 0.026 0.450 RESID 357 (I): 3.569 ----- -2.338 -0.711 0.730 -0.159 RESID 358 (G): -1.230 ----- -2.644 -1.642 ----- 0.053 RESID 359 (Q): -3.784 ----- -4.868 -2.548 -1.303 -0.360 RESID 362 (R): -0.295 ----- -2.545 0.900 -0.950 ----- RESID 363 (G): 1.439 ----- -0.286 -1.335 ----- 0.447 RESID 364 (L): -2.022 ----- ----- 3.751 -2.565 -0.103 RESID 366 (A): -7.095 ----- -2.177 -1.833 -0.956 -1.048 RESID 367 (S): -1.801 ----- -0.374 -2.563 -2.019 -0.720 RESID 368 (I): -1.533 ----- -2.113 1.164 -1.889 -0.431 RESID 369 (N): -3.653 ----- ----- -0.656 -2.052 0.181 RESID 370 (T): -2.746 ----- -4.125 -0.555 -5.359 -0.322 RESID 371 (A): 1.735 ----- -1.859 -2.074 0.599 0.112 RESID 372 (Y): -0.683 ----- -5.029 -1.510 -0.076 0.849 RESID 373 (E): 1.970 ----- -3.633 -2.227 -1.500 ----- RESID 374 (R): 0.268 ----- -1.436 0.218 -2.223 ----- RESID 375 (K): 2.562 ----- -3.060 0.196 -2.146 ----- RESID 376 (D): -1.844 ----- -2.831 -2.793 -3.325 ----- RESID 377 (G): 0.729 ----- -2.305 -1.032 ----- 0.592 RESID 378 (K): -2.038 ----- -2.935 1.068 -3.647 ----- RESID 379 (F): 2.085 ----- -3.022 -4.769 -1.153 0.156 RESID 380 (V): 2.062 ----- -2.660 -1.645 -1.124 0.309 RESID 381 (F): -4.022 ----- -1.996 -0.809 1.526 -0.491 RESID 382 (F): -4.137 ----- -1.061 -1.170 -1.865 -0.689 RESID 383 (K): -2.927 ----- -2.815 0.589 -0.007 ----- RESID 384 (G): 4.631 ----- -3.522 0.180 ----- 0.076 RESID 385 (D): -0.062 ----- -3.050 -1.688 -3.423 ----- RESID 386 (K): -1.206 ----- -2.638 -1.364 1.290 ----- RESID 387 (H): -4.370 ----- -3.830 -0.919 -1.752 -0.492 RESID 388 (W): 0.319 ----- -3.900 2.077 1.337 -0.016 RESID 389 (V): ----- ----- ----- -1.184 -0.201 ----- RESID 391 (D): -4.017 ----- -2.994 -2.111 -1.042 ----- RESID 392 (E): -0.738 ----- ----- -1.285 ----- ----- RESID 394 (S): -0.229 ----- -2.170 -0.889 -1.817 0.099 RESID 395 (L): 7.185 ----- -2.141 0.118 -2.781 0.201 RESID 396 (E): 3.149 ----- -3.419 -0.298 -1.365 ----- RESID 398 (G): 0.985 ----- ----- -0.784 ----- -0.108 RESID 399 (Y): -4.412 ----- -3.948 0.734 -1.846 -0.275 RESID 401 (K): -2.649 ----- -1.967 -1.298 0.060 ----- RESID 402 (H): 6.839 ----- -1.534 -1.247 -0.713 0.465 RESID 403 (I): 2.402 ----- -1.993 -0.781 -1.207 -0.150 RESID 405 (E): -1.885 ----- -2.291 -1.768 -2.222 ----- RESID 406 (L): 2.886 ----- -2.492 0.479 -2.463 0.333 RESID 407 (G): -2.420 ----- -3.685 -1.096 ----- -0.570 RESID 408 (R): -0.799 ----- -2.315 0.313 -1.281 ----- RESID 409 (G): -1.510 ----- -2.457 -0.182 ----- -0.252 RESID 410 (L): -1.072 ----- -3.055 0.027 -3.150 -0.139 RESID 412 (T): -4.872 ----- -3.849 -1.867 -0.336 -0.468 RESID 413 (D): -1.571 ----- -4.267 -1.117 -1.844 ----- RESID 414 (K): -0.035 ----- -5.209 -1.400 -3.692 ----- RESID 415 (I): -1.895 ----- -3.206 -1.269 -0.855 0.294 RESID 416 (D): -3.601 ----- -3.684 -0.449 -2.474 ----- RESID 417 (A): -6.454 ----- -3.144 -1.404 -3.598 -0.298 RESID 418 (A): 3.088 ----- -3.623 -1.291 0.269 -0.322 RESID 419 (L): -0.706 ----- -2.806 -1.476 -1.599 -0.307 RESID 420 (F): 0.610 ----- -3.654 1.141 -2.169 0.353 RESID 421 (W): 2.811 ----- -5.171 -2.778 -1.714 -0.159 RESID 422 (M): -1.026 ----- -3.280 -1.143 -0.088 -0.905 RESID 424 (N): -4.434 ----- -2.018 -1.778 -0.668 -1.331 RESID 425 (G): -0.272 ----- -2.135 -0.050 ----- -0.120 RESID 426 (K): 1.346 ----- -4.608 -0.399 -2.940 ----- RESID 427 (T): -5.646 ----- -3.086 -2.187 1.238 -0.470 RESID 428 (Y): -2.704 ----- -2.993 -1.827 0.487 0.045 RESID 429 (F): -4.410 ----- -2.371 -3.613 -0.895 -0.477 RESID 430 (F): -1.043 ----- -1.662 -0.878 -2.278 -0.217 RESID 431 (R): -0.618 ----- -3.460 -0.731 -1.567 ----- RESID 432 (G): 3.636 ----- -1.767 -0.371 ----- -0.069 RESID 433 (N): 4.243 ----- -2.388 -1.989 -2.981 -0.058 RESID 434 (K): -1.478 ----- -2.121 -1.290 0.997 ----- RESID 435 (Y): -4.440 ----- -4.065 -0.504 -0.002 -0.208 RESID 436 (Y): -2.944 ----- -4.310 0.065 -2.836 -0.427 RESID 437 (R): 1.637 ----- -5.022 -0.276 -1.222 ----- RESID 438 (F): 2.051 ----- -3.596 -0.187 0.770 0.087 RESID 439 (N): -0.699 ----- -2.682 -0.581 -0.770 -0.775 RESID 440 (E): 0.686 ----- -1.667 -1.040 -1.044 ----- RESID 441 (E): 2.617 ----- -1.786 0.718 -2.415 ----- RESID 442 (L): 0.194 ----- -3.106 -0.951 -2.963 -0.351 RESID 443 (R): -0.069 ----- -2.467 -1.633 -3.571 ----- RESID 444 (A): 0.330 ----- -1.698 -1.284 -1.928 -0.375 RESID 445 (V): 4.267 ----- -3.533 -0.438 -0.792 -0.359 RESID 446 (D): 1.820 ----- -1.960 -0.748 -1.376 ----- RESID 447 (S): -0.982 ----- ----- 0.084 -1.671 0.183 RESID 448 (E): -0.753 ----- -3.170 -1.061 -3.019 ----- RESID 449 (Y): -2.518 ----- -3.617 0.545 -2.253 0.087 RESID 451 (K): -0.929 ----- -3.273 -1.244 0.685 ----- RESID 452 (N): 1.270 ----- -3.357 -0.984 0.112 -0.000 RESID 453 (I): -2.587 ----- -3.402 -0.028 0.677 -0.877 RESID 454 (K): 3.378 ----- -2.981 -1.517 -2.066 ----- RESID 455 (V): 1.929 ----- ----- 0.023 -0.273 0.041 RESID 458 (G): 0.650 ----- -2.837 -1.520 ----- 0.153 RESID 459 (I): 0.607 ----- -2.883 -6.851 4.055 0.250 RESID 461 (E): -7.930 ----- -3.075 -2.283 -1.716 ----- RESID 462 (S): -3.684 ----- 0.462 -1.537 -0.109 -0.433 RESID 464 (R): -5.573 ----- 0.557 -1.035 -2.053 ----- RESID 465 (G): 0.545 ----- -2.570 -1.289 ----- -0.011 RESID 466 (S): 0.540 ----- -2.429 -1.827 -2.178 0.854 RESID 467 (F): 0.401 ----- -2.685 -1.598 -3.262 -0.516 RESID 468 (M): 0.215 ----- -2.018 0.583 -1.371 0.670 RESID 469 (G): -2.858 ----- -3.178 0.019 ----- 0.021 RESID 471 (D): 0.190 ----- -2.479 -1.530 -0.035 ----- RESID 473 (V): 14.688 ----- -2.823 1.832 -2.732 -0.178 RESID 474 (F): -5.223 ----- -1.002 -0.609 0.588 -1.171 RESID 475 (T): -1.401 ----- -3.094 0.408 -0.684 0.039 RESID 476 (Y): 1.529 ----- -2.746 0.264 -1.389 -0.028 RESID 477 (F): -5.557 ----- -2.206 -1.253 -0.902 -0.724 RESID 478 (Y): -4.428 ----- -2.071 -1.195 -0.554 -0.568 RESID 479 (K): -1.222 ----- -1.305 1.739 0.110 ----- RESID 482 (K): 5.318 ----- -4.084 -0.843 -0.186 ----- RESID 483 (Y): -3.274 ----- -3.791 -0.434 0.644 -0.033 RESID 484 (W): -2.116 ----- -4.886 1.621 0.812 -0.229 RESID 486 (F): 2.397 ----- -2.767 0.336 -0.010 0.356 RESID 487 (N): 0.606 ----- -4.096 -0.435 -1.318 -0.227 RESID 488 (N): -1.200 ----- -4.248 -1.066 -0.784 -0.214 RESID 489 (Q): -0.611 ----- -1.956 -1.330 -2.023 -0.038 RESID 490 (K): -0.796 ----- -4.278 -1.065 -1.272 ----- RESID 491 (L): -2.072 ----- -2.534 -1.324 -4.930 -0.378 RESID 492 (K): -4.225 ----- -0.335 -1.124 -1.455 ----- RESID 493 (V): 0.852 ----- -3.364 -0.097 -0.567 -0.549 RESID 494 (E): 0.127 ----- -3.847 -0.535 -0.168 ----- RESID 496 (G): 1.911 ----- -3.150 -1.230 ----- -0.075 RESID 497 (Y): -3.538 ----- -3.703 0.943 -2.342 -0.515 RESID 499 (K): -0.053 ----- -3.297 -0.600 -0.744 ----- RESID 501 (A): 0.975 ----- -2.102 -1.810 -1.961 -0.262 RESID 502 (L): -2.373 ----- -4.073 -1.259 -3.134 -0.715 RESID 503 (R): -2.267 ----- -2.509 -2.687 -0.822 ----- RESID 504 (D): -3.161 ----- -2.388 -1.872 -2.486 ----- RESID 505 (W): -1.779 ----- -3.033 -3.510 -0.399 0.068 RESID 506 (M): -4.187 ----- -4.600 -2.946 -3.048 -1.523 RESID 507 (G): 1.808 ----- -1.342 0.523 ----- 0.169 RESID 508 (C): -1.814 ----- -2.886 -2.345 12.282 -0.396 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 163 Average Difference: 0.551 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.050 ppm Count: 156 Average Difference: 2.867 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 164 Average Difference: 0.905 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 143 Average Difference: 1.136 +/- 2.093 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 114 Average Difference: 0.182 +/- 0.483 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.358 -2.078 RESID 319 (C): C 172.450 172.450 175.545 -3.095 RESID 319 (C): CA 54.120 54.120 58.623 -4.503 RESID 319 (C): CB 35.790 35.790 25.288 10.502 RESID 319 (C): H 7.840 7.840 8.430 -0.590 RESID 320 (D): N 119.490 119.490 120.418 -0.928 RESID 320 (D): C 175.400 175.400 176.885 -1.485 RESID 320 (D): CA 54.340 54.340 55.367 -1.027 RESID 320 (D): CB 38.850 38.850 41.369 -2.519 RESID 321 (G): N 104.340 104.340 108.582 -4.242 RESID 321 (G): C 170.010 170.010 172.969 -2.959 RESID 321 (G): CA 44.330 44.330 44.420 -0.090 RESID 321 (G): H 7.400 7.400 7.326 0.074 RESID 322 (N): N 116.480 116.480 117.505 -1.025 RESID 322 (N): C 171.640 171.640 174.187 -2.547 RESID 322 (N): CA 52.380 52.380 53.957 -1.577 RESID 322 (N): CB 34.920 34.920 38.111 -3.191 RESID 322 (N): H 9.680 9.680 8.283 1.397 RESID 323 (F): N 115.350 115.350 121.212 -5.862 RESID 323 (F): C 174.210 174.210 175.786 -1.576 RESID 323 (F): CA 55.380 55.380 56.992 -1.612 RESID 323 (F): CB 36.620 36.620 40.532 -3.912 RESID 323 (F): H 5.830 5.830 7.796 -1.966 RESID 324 (D): N 123.020 123.020 120.169 2.851 RESID 324 (D): C 173.680 173.680 176.725 -3.045 RESID 324 (D): CA 57.140 57.140 57.156 -0.016 RESID 324 (D): CB 40.690 40.690 42.859 -2.170 RESID 325 (T): N 105.520 105.520 111.561 -6.041 RESID 325 (T): C 168.580 168.580 172.104 -3.524 RESID 325 (T): CA 60.900 60.900 62.406 -1.506 RESID 325 (T): CB 65.930 65.930 71.896 -5.966 RESID 325 (T): H 7.510 7.510 7.823 -0.313 RESID 326 (V): N 123.990 123.990 124.899 -0.909 RESID 326 (V): C 170.540 170.540 173.838 -3.298 RESID 326 (V): CA 60.760 60.760 61.136 -0.376 RESID 326 (V): CB 34.420 34.420 34.309 0.111 RESID 326 (V): H 7.590 7.590 8.311 -0.721 RESID 327 (A): N 127.500 127.500 128.428 -0.928 RESID 327 (A): C 171.890 171.890 174.676 -2.786 RESID 327 (A): CA 48.790 48.790 50.564 -1.774 RESID 327 (A): CB 22.630 22.630 23.147 -0.517 RESID 327 (A): H 9.320 9.320 8.432 0.888 RESID 328 (M): N 120.340 120.340 119.483 0.857 RESID 328 (M): C 172.020 172.020 174.735 -2.715 RESID 328 (M): CA 51.980 51.980 54.119 -2.139 RESID 328 (M): H 7.590 7.590 8.357 -0.767 RESID 329 (L): N 125.310 125.310 125.791 -0.481 RESID 329 (L): C 173.050 173.050 176.910 -3.860 RESID 329 (L): CA 52.430 52.430 54.008 -1.578 RESID 329 (L): CB 39.490 39.490 43.458 -3.968 RESID 329 (L): H 8.810 8.810 9.116 -0.306 RESID 330 (R): N 128.670 128.670 123.604 5.066 RESID 330 (R): C 174.170 174.170 176.146 -1.976 RESID 330 (R): CA 55.090 55.090 57.507 -2.417 RESID 331 (G): N 103.730 103.730 102.936 0.794 RESID 331 (G): C 170.600 170.600 174.237 -3.637 RESID 331 (G): CA 44.710 44.710 44.892 -0.182 RESID 331 (G): H 8.530 8.530 8.639 -0.109 RESID 332 (E): N 120.620 120.620 121.459 -0.839 RESID 332 (E): C 170.500 170.500 174.969 -4.469 RESID 332 (E): CA 53.020 53.020 54.868 -1.848 RESID 332 (E): CB 31.000 31.000 30.358 0.641 RESID 333 (M): N 123.040 123.040 122.003 1.037 RESID 333 (M): C 171.330 171.330 174.807 -3.477 RESID 333 (M): CA 54.800 54.800 55.132 -0.332 RESID 333 (M): CB 32.080 32.080 32.979 -0.899 RESID 333 (M): H 8.110 8.110 7.805 0.305 RESID 334 (F): N 125.980 125.980 123.690 2.290 RESID 334 (F): C 171.160 171.160 174.326 -3.166 RESID 334 (F): CA 55.140 55.140 56.850 -1.710 RESID 334 (F): CB 42.140 42.140 40.074 2.066 RESID 334 (F): H 8.960 8.960 9.038 -0.078 RESID 335 (V): N 122.770 122.770 123.742 -0.972 RESID 335 (V): C 172.130 172.130 174.917 -2.787 RESID 335 (V): CA 60.110 60.110 61.253 -1.143 RESID 335 (V): CB 32.790 32.790 31.694 1.096 RESID 335 (V): H 8.600 8.600 9.062 -0.462 RESID 336 (F): N 124.470 124.470 128.797 -4.327 RESID 336 (F): C 173.710 173.710 174.450 -0.740 RESID 336 (F): CA 56.600 56.600 57.196 -0.596 RESID 336 (F): CB 40.360 40.360 41.387 -1.027 RESID 336 (F): H 8.350 8.350 9.293 -0.943 RESID 337 (K): N 124.820 124.820 124.402 0.418 RESID 337 (K): C 171.000 171.000 176.332 -5.332 RESID 337 (K): CA 56.800 56.800 56.233 0.566 RESID 337 (K): CB 35.580 35.580 35.555 0.025 RESID 338 (E): N 132.800 132.800 126.321 6.479 RESID 338 (E): C 174.450 174.450 176.342 -1.892 RESID 338 (E): CA 58.230 58.230 59.582 -1.352 RESID 338 (E): CB 25.610 25.610 28.756 -3.146 RESID 339 (R): N 123.480 123.480 119.040 4.440 RESID 339 (R): C 172.210 172.210 175.549 -3.339 RESID 339 (R): CA 55.350 55.350 55.439 -0.089 RESID 339 (R): CB 28.510 28.510 31.200 -2.690 RESID 340 (W): N 123.870 123.870 121.657 2.213 RESID 340 (W): C 171.350 171.350 174.221 -2.871 RESID 340 (W): CA 56.500 56.500 56.741 -0.241 RESID 340 (W): CB 32.000 32.000 34.023 -2.023 RESID 340 (W): H 8.620 8.620 8.257 0.363 RESID 341 (F): N 115.800 115.800 117.024 -1.224 RESID 341 (F): C 169.600 169.600 172.975 -3.375 RESID 341 (F): CA 54.890 54.890 55.370 -0.480 RESID 341 (F): CB 41.490 41.490 41.830 -0.340 RESID 341 (F): H 8.970 8.970 8.364 0.606 RESID 342 (W): N 116.890 116.890 122.561 -5.671 RESID 342 (W): C 171.160 171.160 174.874 -3.714 RESID 342 (W): CA 56.050 56.050 56.092 -0.042 RESID 342 (W): CB 33.320 33.320 33.165 0.155 RESID 342 (W): H 9.270 9.270 9.108 0.162 RESID 344 (V): N 120.270 120.270 121.445 -1.175 RESID 344 (V): C 171.570 171.570 173.498 -1.928 RESID 344 (V): CA 58.350 58.350 58.812 -0.462 RESID 344 (V): CB 33.170 33.170 33.350 -0.180 RESID 344 (V): H 7.650 7.650 8.349 -0.699 RESID 345 (R): N 123.680 123.680 126.628 -2.948 RESID 345 (R): C 173.020 173.020 175.089 -2.069 RESID 345 (R): CA 54.760 54.760 55.992 -1.232 RESID 345 (R): CB 32.120 32.120 33.395 -1.275 RESID 346 (N): N 124.330 124.330 122.460 1.870 RESID 346 (N): CA 53.290 53.290 54.151 -0.861 RESID 346 (N): H 9.380 9.380 8.977 0.403 RESID 347 (N): N 112.720 112.720 111.622 1.098 RESID 347 (N): C 170.830 170.830 173.530 -2.700 RESID 347 (N): CA 51.920 51.920 54.509 -2.589 RESID 347 (N): CB 36.400 36.400 38.356 -1.956 RESID 347 (N): H 8.750 8.750 8.453 0.297 RESID 348 (Q): N 113.940 113.940 116.373 -2.433 RESID 348 (Q): C 171.870 171.870 174.509 -2.639 RESID 348 (Q): CA 52.950 52.950 54.508 -1.558 RESID 348 (Q): CB 31.010 31.010 32.886 -1.876 RESID 348 (Q): H 7.050 7.050 7.532 -0.482 RESID 349 (V): N 124.270 124.270 121.166 3.104 RESID 349 (V): C 174.380 174.380 176.160 -1.780 RESID 349 (V): CA 62.160 62.160 61.565 0.595 RESID 349 (V): CB 30.660 30.660 31.895 -1.234 RESID 349 (V): H 8.540 8.540 8.532 0.008 RESID 350 (M): N 128.170 128.170 125.489 2.681 RESID 350 (M): C 173.040 173.040 176.593 -3.553 RESID 350 (M): CA 55.400 55.400 54.711 0.689 RESID 350 (M): CB 32.370 32.370 32.899 -0.529 RESID 350 (M): H 8.010 8.010 8.931 -0.921 RESID 351 (D): N 121.540 121.540 120.352 1.188 RESID 351 (D): C 174.270 174.270 177.142 -2.872 RESID 351 (D): CA 55.060 55.060 54.900 0.160 RESID 351 (D): CB 39.610 39.610 41.921 -2.311 RESID 352 (G): N 110.480 110.480 109.303 1.177 RESID 352 (G): C 169.810 169.810 173.266 -3.456 RESID 352 (G): CA 43.460 43.460 45.107 -1.647 RESID 352 (G): H 8.430 8.430 8.668 -0.238 RESID 353 (Y): N 116.590 116.590 120.652 -4.062 RESID 353 (Y): C 170.540 170.540 174.256 -3.716 RESID 353 (Y): CA 55.880 55.880 54.692 1.188 RESID 353 (Y): CB 36.450 36.450 38.868 -2.418 RESID 353 (Y): H 7.140 7.140 7.727 -0.587 RESID 355 (M): N 119.690 119.690 120.219 -0.529 RESID 355 (M): C 169.770 169.770 173.571 -3.801 RESID 355 (M): CA 51.790 51.790 52.371 -0.581 RESID 355 (M): CB 34.580 34.580 35.911 -1.331 RESID 355 (M): H 8.320 8.320 7.857 0.463 RESID 357 (I): N 128.410 128.410 125.655 2.755 RESID 357 (I): C 175.580 175.580 177.612 -2.032 RESID 357 (I): CA 64.980 64.980 65.624 -0.643 RESID 357 (I): CB 38.690 38.690 37.697 0.993 RESID 357 (I): H 9.000 9.000 8.622 0.378 RESID 358 (G): N 103.620 103.620 104.182 -0.562 RESID 358 (G): C 172.130 172.130 174.911 -2.781 RESID 358 (G): CA 44.490 44.490 46.141 -1.651 RESID 358 (G): H 8.620 8.620 8.527 0.092 RESID 359 (Q): N 116.900 116.900 119.919 -3.019 RESID 359 (Q): C 172.420 172.420 177.235 -4.815 RESID 359 (Q): CA 55.160 55.160 57.949 -2.789 RESID 359 (Q): CB 27.940 27.940 28.848 -0.908 RESID 359 (Q): H 7.320 7.320 7.569 -0.249 RESID 362 (R): N 123.330 123.330 124.138 -0.808 RESID 362 (R): C 173.930 173.930 176.806 -2.876 RESID 362 (R): CA 58.710 58.710 57.587 1.123 RESID 362 (R): CB 28.120 28.120 28.778 -0.658 RESID 363 (G): N 113.280 113.280 110.906 2.374 RESID 363 (G): C 172.320 172.320 173.268 -0.948 RESID 363 (G): CA 43.440 43.440 44.691 -1.251 RESID 363 (G): H 8.560 8.560 8.295 0.265 RESID 364 (L): N 120.390 120.390 123.546 -3.156 RESID 364 (L): CA 55.550 55.550 52.257 3.293 RESID 364 (L): CB 39.720 39.720 42.600 -2.880 RESID 364 (L): H 7.630 7.630 7.535 0.095 RESID 366 (A): N 112.730 112.730 120.077 -7.347 RESID 366 (A): C 174.680 174.680 176.880 -2.200 RESID 366 (A): CA 49.610 49.610 51.534 -1.924 RESID 366 (A): CB 19.060 19.060 19.904 -0.844 RESID 366 (A): H 7.000 7.000 8.028 -1.028 RESID 367 (S): N 112.050 112.050 113.080 -1.030 RESID 367 (S): C 173.030 173.030 173.600 -0.570 RESID 367 (S): CA 57.110 57.110 59.519 -2.409 RESID 367 (S): CB 59.200 59.200 62.067 -2.867 RESID 367 (S): H 8.090 8.090 8.435 -0.345 RESID 368 (I): N 114.470 114.470 116.463 -1.993 RESID 368 (I): C 172.110 172.110 174.561 -2.451 RESID 368 (I): CA 60.510 60.510 59.233 1.277 RESID 368 (I): CB 37.590 37.590 39.060 -1.470 RESID 368 (I): H 7.600 7.600 7.839 -0.239 RESID 369 (N): N 114.340 114.340 117.790 -3.450 RESID 369 (N): CA 54.010 54.010 54.892 -0.882 RESID 369 (N): CB 40.450 40.450 42.301 -1.851 RESID 369 (N): H 9.190 9.190 9.048 0.142 RESID 370 (T): N 109.290 109.290 110.594 -1.304 RESID 370 (T): C 167.900 167.900 172.066 -4.166 RESID 370 (T): CA 61.130 61.130 61.520 -0.390 RESID 370 (T): CB 67.520 67.520 72.621 -5.101 RESID 370 (T): H 7.470 7.470 7.713 -0.243 RESID 371 (A): N 126.300 126.300 123.534 2.766 RESID 371 (A): C 172.740 172.740 174.539 -1.799 RESID 371 (A): CA 49.920 49.920 52.193 -2.273 RESID 371 (A): CB 22.420 22.420 21.428 0.992 RESID 371 (A): H 8.670 8.670 8.417 0.253 RESID 372 (Y): N 117.070 117.070 117.930 -0.860 RESID 372 (Y): C 167.960 167.960 173.011 -5.051 RESID 372 (Y): CA 55.360 55.360 56.235 -0.875 RESID 372 (Y): CB 39.450 39.450 40.996 -1.546 RESID 372 (Y): H 8.850 8.850 8.247 0.603 RESID 373 (E): N 122.650 122.650 122.124 0.526 RESID 373 (E): C 172.140 172.140 175.610 -3.470 RESID 373 (E): CA 53.000 53.000 54.004 -1.004 RESID 373 (E): CB 30.020 30.020 31.212 -1.192 RESID 374 (R): N 123.910 123.910 124.875 -0.965 RESID 374 (R): C 174.590 174.590 176.936 -2.346 RESID 374 (R): CA 53.660 53.660 54.204 -0.544 RESID 374 (R): CB 29.900 29.900 31.992 -2.092 RESID 375 (K): N 121.670 121.670 119.919 1.751 RESID 375 (K): C 174.370 174.370 177.840 -3.470 RESID 375 (K): CA 58.770 58.770 59.171 -0.401 RESID 375 (K): CB 30.340 30.340 32.335 -1.995 RESID 376 (D): N 114.870 114.870 114.303 0.567 RESID 376 (D): C 174.310 174.310 176.972 -2.662 RESID 376 (D): CA 52.210 52.210 53.010 -0.800 RESID 376 (D): CB 38.190 38.190 39.878 -1.688 RESID 377 (G): N 109.050 109.050 108.438 0.612 RESID 377 (G): C 171.700 171.700 174.297 -2.597 RESID 377 (G): CA 43.560 43.560 44.772 -1.212 RESID 377 (G): H 7.920 7.920 7.664 0.256 RESID 378 (K): N 119.440 119.440 121.555 -2.115 RESID 378 (K): C 172.100 172.100 175.923 -3.823 RESID 378 (K): CA 55.820 55.820 56.461 -0.641 RESID 378 (K): CB 30.130 30.130 32.632 -2.502 RESID 379 (F): N 119.230 119.230 123.417 -4.187 RESID 379 (F): C 171.750 171.750 174.831 -3.081 RESID 379 (F): CA 51.660 51.660 56.638 -4.978 RESID 379 (F): CB 38.840 38.840 38.905 -0.065 RESID 379 (F): H 8.500 8.500 8.495 0.005 RESID 380 (V): N 123.080 123.080 123.763 -0.683 RESID 380 (V): C 171.660 171.660 174.725 -3.065 RESID 380 (V): CA 59.300 59.300 61.141 -1.841 RESID 380 (V): CB 30.940 30.940 31.145 -0.205 RESID 380 (V): H 8.740 8.740 8.602 0.138 RESID 381 (F): N 122.010 122.010 127.140 -5.130 RESID 381 (F): C 172.770 172.770 174.807 -2.037 RESID 381 (F): CA 55.060 55.060 56.164 -1.104 RESID 381 (F): CB 42.870 42.870 41.290 1.580 RESID 381 (F): H 8.710 8.710 9.354 -0.644 RESID 382 (F): N 119.140 119.140 122.410 -3.270 RESID 382 (F): C 173.300 173.300 174.273 -0.973 RESID 382 (F): CA 56.280 56.280 57.239 -0.959 RESID 382 (F): CB 40.680 40.680 42.864 -2.184 RESID 382 (F): H 8.780 8.780 9.468 -0.688 RESID 383 (K): N 121.980 121.980 123.887 -1.907 RESID 383 (K): C 173.400 173.400 176.692 -3.292 RESID 383 (K): CA 56.600 56.600 56.002 0.598 RESID 383 (K): CB 33.860 33.860 34.230 -0.370 RESID 384 (G): N 121.230 121.230 118.081 3.149 RESID 384 (G): C 170.470 170.470 173.135 -2.665 RESID 384 (G): CA 46.330 46.330 46.449 -0.119 RESID 384 (G): H 9.090 9.090 9.854 -0.764 RESID 385 (D): N 123.940 123.940 124.191 -0.251 RESID 385 (D): C 172.720 172.720 175.756 -3.036 RESID 385 (D): CA 52.120 52.120 53.871 -1.751 RESID 385 (D): CB 37.900 37.900 41.521 -3.621 RESID 386 (K): N 118.020 118.020 119.439 -1.419 RESID 386 (K): C 172.130 172.130 174.925 -2.795 RESID 386 (K): CA 53.240 53.240 54.629 -1.389 RESID 386 (K): CB 36.030 36.030 34.599 1.431 RESID 387 (H): N 112.460 112.460 117.347 -4.887 RESID 387 (H): C 169.230 169.230 173.358 -4.128 RESID 387 (H): CA 53.270 53.270 54.013 -0.743 RESID 387 (H): CB 30.880 30.880 32.477 -1.597 RESID 387 (H): H 8.180 8.180 8.847 -0.667 RESID 388 (W): N 121.170 121.170 121.822 -0.652 RESID 388 (W): C 170.610 170.610 174.486 -3.876 RESID 388 (W): CA 58.100 58.100 56.031 2.070 RESID 388 (W): CB 34.210 34.210 32.474 1.736 RESID 388 (W): H 9.160 9.160 9.295 -0.135 RESID 389 (V): CA 59.630 59.630 60.456 -0.826 RESID 389 (V): CB 31.780 31.780 32.306 -0.526 RESID 391 (D): N 121.310 121.310 124.770 -3.460 RESID 391 (D): C 173.460 173.460 176.467 -3.007 RESID 391 (D): CA 51.080 51.080 53.434 -2.353 RESID 391 (D): CB 39.890 39.890 41.264 -1.374 RESID 392 (E): N 124.540 124.540 124.314 0.226 RESID 392 (E): CA 58.220 58.220 59.334 -1.114 RESID 394 (S): N 116.210 116.210 116.748 -0.538 RESID 394 (S): C 170.920 170.920 173.857 -2.937 RESID 394 (S): CA 56.680 56.680 58.249 -1.569 RESID 394 (S): CB 62.780 62.780 63.821 -1.041 RESID 394 (S): H 8.210 8.210 7.911 0.299 RESID 395 (L): N 133.510 133.510 126.063 7.447 RESID 395 (L): C 173.970 173.970 176.231 -2.261 RESID 395 (L): CA 54.170 54.170 54.545 -0.375 RESID 395 (L): CB 39.540 39.540 42.435 -2.895 RESID 395 (L): H 8.640 8.640 8.418 0.222 RESID 396 (E): N 130.330 130.330 126.650 3.680 RESID 396 (E): C 171.360 171.360 174.792 -3.432 RESID 396 (E): CA 54.100 54.100 54.855 -0.755 RESID 396 (E): CB 28.120 28.120 29.558 -1.438 RESID 398 (G): N 109.700 109.700 109.285 0.415 RESID 398 (G): CA 44.040 44.040 44.546 -0.506 RESID 398 (G): H 8.540 8.540 8.516 0.024 RESID 399 (Y): N 117.160 117.160 122.568 -5.408 RESID 399 (Y): C 170.500 170.500 174.293 -3.793 RESID 399 (Y): CA 55.970 55.970 55.507 0.463 RESID 399 (Y): CB 36.750 36.750 38.033 -1.283 RESID 399 (Y): H 7.290 7.290 7.531 -0.241 RESID 401 (K): N 116.010 116.010 119.335 -3.325 RESID 401 (K): C 173.160 173.160 175.220 -2.060 RESID 401 (K): CA 53.050 53.050 54.282 -1.232 RESID 401 (K): CB 36.600 36.600 36.571 0.029 RESID 402 (H): N 125.670 125.670 118.637 7.033 RESID 402 (H): C 175.960 175.960 177.413 -1.453 RESID 402 (H): CA 56.810 56.810 57.317 -0.507 RESID 402 (H): CB 29.700 29.700 29.910 -0.210 RESID 402 (H): H 9.090 9.090 8.780 0.310 RESID 403 (I): N 125.460 125.460 123.097 2.363 RESID 403 (I): C 175.500 175.500 177.573 -2.073 RESID 403 (I): CA 64.820 64.820 65.495 -0.675 RESID 403 (I): CB 36.370 36.370 37.310 -0.940 RESID 403 (I): H 8.360 8.360 8.398 -0.038 RESID 405 (E): N 115.940 115.940 117.608 -1.668 RESID 405 (E): C 175.530 175.530 177.266 -1.736 RESID 405 (E): CA 55.550 55.550 56.654 -1.104 RESID 405 (E): CB 27.770 27.770 30.071 -2.301 RESID 406 (L): N 122.370 122.370 120.685 1.685 RESID 406 (L): C 173.990 173.990 176.436 -2.446 RESID 406 (L): CA 56.460 56.460 55.483 0.977 RESID 406 (L): CB 40.450 40.450 43.476 -3.026 RESID 406 (L): H 7.790 7.790 7.573 0.217 RESID 407 (G): N 100.420 100.420 103.972 -3.552 RESID 407 (G): C 168.370 168.370 172.136 -3.766 RESID 407 (G): CA 43.710 43.710 44.828 -1.118 RESID 407 (G): H 6.570 6.570 7.184 -0.614 RESID 408 (R): N 119.880 119.880 124.240 -4.360 RESID 408 (R): C 174.320 174.320 176.644 -2.324 RESID 408 (R): CA 55.360 55.360 56.229 -0.869 RESID 408 (R): CB 30.230 30.230 30.417 -0.187 RESID 409 (G): N 110.180 110.180 113.829 -3.649 RESID 409 (G): C 171.480 171.480 174.319 -2.839 RESID 409 (G): CA 44.660 44.660 44.329 0.331 RESID 409 (G): H 8.470 8.470 8.528 -0.058 RESID 410 (L): N 120.260 120.260 122.945 -2.685 RESID 410 (L): C 171.460 171.460 174.869 -3.409 RESID 410 (L): CA 51.350 51.350 53.229 -1.879 RESID 410 (L): CB 39.050 39.050 41.412 -2.362 RESID 410 (L): H 7.370 7.370 7.309 0.061 RESID 412 (T): N 107.350 107.350 115.138 -7.788 RESID 412 (T): C 171.370 171.370 175.302 -3.932 RESID 412 (T): CA 60.430 60.430 62.944 -2.514 RESID 412 (T): CB 68.450 68.450 68.633 -0.183 RESID 412 (T): H 8.020 8.020 8.386 -0.366 RESID 413 (D): N 119.010 119.010 121.999 -2.989 RESID 413 (D): C 171.650 171.650 176.372 -4.722 RESID 413 (D): CA 53.640 53.640 55.470 -1.830 RESID 413 (D): CB 39.170 39.170 40.968 -1.798 RESID 414 (K): N 116.840 116.840 116.905 -0.065 RESID 414 (K): C 169.410 169.410 174.513 -5.103 RESID 414 (K): CA 54.200 54.200 55.587 -1.387 RESID 414 (K): CB 31.610 31.610 34.833 -3.223 RESID 415 (I): N 118.470 118.470 119.061 -0.591 RESID 415 (I): C 172.080 172.080 174.958 -2.878 RESID 415 (I): CA 58.060 58.060 59.544 -1.484 RESID 415 (I): CB 38.030 38.030 40.456 -2.426 RESID 415 (I): H 8.990 8.990 8.522 0.468 RESID 416 (D): N 122.450 122.450 125.356 -2.906 RESID 416 (D): C 172.090 172.090 175.659 -3.569 RESID 416 (D): CA 56.180 56.180 56.156 0.024 RESID 416 (D): CB 40.360 40.360 43.379 -3.019 RESID 417 (A): N 113.150 113.150 120.167 -7.017 RESID 417 (A): C 171.870 171.870 175.011 -3.141 RESID 417 (A): CA 50.320 50.320 51.809 -1.489 RESID 417 (A): CB 19.100 19.100 22.775 -3.675 RESID 417 (A): H 7.370 7.370 7.846 -0.476 RESID 418 (A): N 124.680 124.680 122.920 1.760 RESID 418 (A): C 171.250 171.250 175.355 -4.105 RESID 418 (A): CA 49.990 49.990 51.269 -1.279 RESID 418 (A): CB 21.570 21.570 20.917 0.653 RESID 418 (A): H 8.000 8.000 8.588 -0.588 RESID 419 (L): N 123.840 123.840 125.728 -1.888 RESID 419 (L): C 171.530 171.530 174.493 -2.963 RESID 419 (L): CA 52.160 52.160 53.484 -1.324 RESID 419 (L): CB 44.410 44.410 45.576 -1.166 RESID 419 (L): H 8.770 8.770 8.879 -0.109 RESID 420 (F): N 128.490 128.490 128.359 0.131 RESID 420 (F): C 171.110 171.110 174.951 -3.841 RESID 420 (F): CA 57.140 57.140 56.451 0.689 RESID 420 (F): CB 38.020 38.020 40.063 -2.043 RESID 420 (F): H 8.970 8.970 8.744 0.226 RESID 421 (W): N 134.400 134.400 131.893 2.507 RESID 421 (W): C 170.620 170.620 175.735 -5.115 RESID 421 (W): CA 54.450 54.450 56.977 -2.527 RESID 421 (W): CB 27.920 27.920 28.963 -1.043 RESID 421 (W): H 8.980 8.980 9.202 -0.222 RESID 422 (M): N 124.640 124.640 125.261 -0.621 RESID 422 (M): C 171.890 171.890 174.960 -3.070 RESID 422 (M): CA 58.440 58.440 60.362 -1.922 RESID 422 (M): CB 29.010 29.010 29.890 -0.880 RESID 422 (M): H 6.990 6.990 7.846 -0.856 RESID 424 (N): N 108.180 108.180 112.920 -4.740 RESID 424 (N): C 173.660 173.660 176.744 -3.084 RESID 424 (N): CA 50.510 50.510 52.704 -2.194 RESID 424 (N): CB 38.140 38.140 39.463 -1.323 RESID 424 (N): H 6.970 6.970 8.026 -1.056 RESID 425 (G): N 109.250 109.250 109.320 -0.070 RESID 425 (G): C 171.710 171.710 174.114 -2.404 RESID 425 (G): CA 45.650 45.650 45.261 0.389 RESID 425 (G): H 8.190 8.190 8.615 -0.425 RESID 426 (K): N 121.410 121.410 121.906 -0.496 RESID 426 (K): C 170.680 170.680 175.582 -4.902 RESID 426 (K): CA 53.910 53.910 55.724 -1.814 RESID 426 (K): CB 32.100 32.100 33.433 -1.333 RESID 427 (T): N 115.760 115.760 118.560 -2.800 RESID 427 (T): C 170.690 170.690 173.629 -2.939 RESID 427 (T): CA 60.170 60.170 61.591 -1.421 RESID 427 (T): CB 69.720 69.720 69.342 0.378 RESID 427 (T): H 7.970 7.970 8.925 -0.955 RESID 428 (Y): N 124.420 124.420 125.197 -0.777 RESID 428 (Y): C 171.450 171.450 174.507 -3.057 RESID 428 (Y): CA 54.820 54.820 56.121 -1.301 RESID 428 (Y): CB 39.570 39.570 38.939 0.631 RESID 428 (Y): H 9.400 9.400 9.343 0.057 RESID 429 (F): N 119.010 119.010 123.614 -4.604 RESID 429 (F): C 172.380 172.380 174.742 -2.362 RESID 429 (F): CA 53.640 53.640 57.584 -3.944 RESID 429 (F): CB 40.240 40.240 40.284 -0.044 RESID 429 (F): H 8.550 8.550 9.312 -0.762 RESID 430 (F): N 122.000 122.000 124.501 -2.501 RESID 430 (F): C 172.420 172.420 174.308 -1.888 RESID 430 (F): CA 56.280 56.280 57.252 -0.972 RESID 430 (F): CB 39.400 39.400 40.742 -1.342 RESID 430 (F): H 9.260 9.260 9.419 -0.159 RESID 431 (R): N 123.290 123.290 124.287 -0.997 RESID 431 (R): C 173.080 173.080 176.589 -3.509 RESID 431 (R): CA 53.920 53.920 54.251 -0.331 RESID 431 (R): CB 30.370 30.370 31.547 -1.177 RESID 432 (G): N 121.860 121.860 118.179 3.681 RESID 432 (G): C 171.980 171.980 174.132 -2.152 RESID 432 (G): CA 46.490 46.490 46.976 -0.486 RESID 432 (G): H 9.930 9.930 9.710 0.220 RESID 433 (N): N 127.000 127.000 122.824 4.176 RESID 433 (N): C 172.050 172.050 174.572 -2.522 RESID 433 (N): CA 50.730 50.730 52.479 -1.749 RESID 433 (N): CB 36.350 36.350 39.139 -2.789 RESID 433 (N): H 8.440 8.440 8.506 -0.066 RESID 434 (K): N 119.690 119.690 120.822 -1.132 RESID 434 (K): C 172.350 172.350 174.258 -1.908 RESID 434 (K): CA 53.660 53.660 54.966 -1.306 RESID 434 (K): CB 36.440 36.440 36.477 -0.037 RESID 435 (Y): N 116.080 116.080 119.121 -3.041 RESID 435 (Y): C 169.690 169.690 173.713 -4.023 RESID 435 (Y): CA 54.850 54.850 55.468 -0.619 RESID 435 (Y): CB 41.040 41.040 41.463 -0.423 RESID 435 (Y): H 8.840 8.840 8.909 -0.069 RESID 436 (Y): N 118.380 118.380 120.861 -2.481 RESID 436 (Y): C 170.720 170.720 174.717 -3.997 RESID 436 (Y): CA 56.300 56.300 56.425 -0.125 RESID 436 (Y): CB 39.600 39.600 42.249 -2.649 RESID 436 (Y): H 9.200 9.200 9.626 -0.426 RESID 437 (R): N 124.500 124.500 124.804 -0.304 RESID 437 (R): C 169.600 169.600 174.531 -4.931 RESID 437 (R): CA 54.200 54.200 54.839 -0.639 RESID 437 (R): CB 29.870 29.870 30.698 -0.828 RESID 438 (F): N 130.100 130.100 128.006 2.094 RESID 438 (F): C 169.500 169.500 172.795 -3.295 RESID 438 (F): CA 56.250 56.250 55.780 0.470 RESID 438 (F): CB 41.900 41.900 42.726 -0.826 RESID 438 (F): H 9.480 9.480 9.383 0.097 RESID 439 (N): N 125.960 125.960 122.548 3.412 RESID 439 (N): C 172.650 172.650 174.841 -2.191 RESID 439 (N): CA 50.680 50.680 50.723 -0.043 RESID 439 (N): CB 37.910 37.910 40.681 -2.771 RESID 439 (N): H 7.610 7.610 7.419 0.191 RESID 440 (E): N 125.770 125.770 125.303 0.467 RESID 440 (E): C 175.540 175.540 176.743 -1.203 RESID 440 (E): CA 57.760 57.760 59.706 -1.946 RESID 440 (E): CB 28.320 28.320 29.544 -1.224 RESID 441 (E): N 119.290 119.290 117.877 1.413 RESID 441 (E): C 175.520 175.520 177.360 -1.840 RESID 441 (E): CA 58.290 58.290 58.384 -0.094 RESID 441 (E): CB 27.540 27.540 29.197 -1.657 RESID 442 (L): N 117.230 117.230 116.685 0.545 RESID 442 (L): C 173.760 173.760 177.417 -3.657 RESID 442 (L): CA 53.190 53.190 54.992 -1.802 RESID 442 (L): CB 40.410 40.410 42.632 -2.222 RESID 442 (L): H 7.240 7.240 7.191 0.048 RESID 443 (R): N 115.940 115.940 114.149 1.791 RESID 443 (R): C 172.310 172.310 174.913 -2.603 RESID 443 (R): CA 55.520 55.520 57.245 -1.725 RESID 443 (R): CB 24.640 24.640 28.997 -4.357 RESID 444 (A): N 118.710 118.710 118.390 0.320 RESID 444 (A): C 173.970 173.970 175.609 -1.639 RESID 444 (A): CA 50.190 50.190 51.433 -1.243 RESID 444 (A): CB 20.880 20.880 22.503 -1.623 RESID 444 (A): H 6.940 6.940 7.370 -0.430 RESID 445 (V): N 124.050 124.050 118.752 5.298 RESID 445 (V): C 172.770 172.770 176.253 -3.483 RESID 445 (V): CA 61.800 61.800 62.313 -0.513 RESID 445 (V): CB 31.490 31.490 32.155 -0.665 RESID 445 (V): H 8.190 8.190 8.295 -0.105 RESID 446 (D): N 128.650 128.650 125.495 3.155 RESID 446 (D): C 174.230 174.230 176.124 -1.894 RESID 446 (D): CA 54.170 54.170 54.377 -0.207 RESID 446 (D): CB 40.640 40.640 42.648 -2.008 RESID 447 (S): N 115.550 115.550 116.238 -0.688 RESID 447 (S): CA 59.650 59.650 59.662 -0.012 RESID 447 (S): CB 62.220 62.220 63.842 -1.622 RESID 447 (S): H 8.400 8.400 8.276 0.124 RESID 448 (E): N 116.070 116.070 117.219 -1.149 RESID 448 (E): C 171.320 171.320 174.822 -3.502 RESID 448 (E): CA 56.740 56.740 57.992 -1.252 RESID 448 (E): CB 25.820 25.820 28.782 -2.962 RESID 449 (Y): N 116.070 116.070 119.230 -3.160 RESID 449 (Y): C 170.400 170.400 174.004 -3.604 RESID 449 (Y): CA 55.960 55.960 55.355 0.605 RESID 449 (Y): CB 36.930 36.930 39.276 -2.346 RESID 449 (Y): H 7.450 7.450 7.520 -0.070 RESID 451 (K): N 118.500 118.500 117.885 0.615 RESID 451 (K): C 171.490 171.490 175.158 -3.668 RESID 451 (K): CA 53.420 53.420 54.362 -0.942 RESID 451 (K): CB 35.480 35.480 35.448 0.032 RESID 452 (N): N 120.060 120.060 119.563 0.497 RESID 452 (N): C 173.910 173.910 176.952 -3.042 RESID 452 (N): CA 52.780 52.780 53.320 -0.540 RESID 452 (N): CB 38.880 38.880 38.508 0.372 RESID 452 (N): H 8.480 8.480 8.443 0.037 RESID 453 (I): N 124.000 124.000 125.855 -1.855 RESID 453 (I): C 173.170 173.170 176.517 -3.347 RESID 453 (I): CA 63.060 63.060 63.547 -0.486 RESID 453 (I): CB 38.930 38.930 38.232 0.698 RESID 453 (I): H 8.390 8.390 9.031 -0.641 RESID 454 (K): N 123.470 123.470 118.643 4.827 RESID 454 (K): C 174.400 174.400 177.510 -3.110 RESID 454 (K): CA 57.370 57.370 57.233 0.137 RESID 454 (K): CB 30.070 30.070 31.294 -1.224 RESID 455 (V): N 118.870 118.870 116.449 2.421 RESID 455 (V): CA 64.620 64.620 64.721 -0.101 RESID 455 (V): CB 31.280 31.280 31.424 -0.144 RESID 455 (V): H 7.440 7.440 7.345 0.095 RESID 458 (G): N 113.440 113.440 112.828 0.612 RESID 458 (G): C 171.660 171.660 174.277 -2.617 RESID 458 (G): CA 43.320 43.320 45.123 -1.803 RESID 458 (G): H 8.570 8.570 8.645 -0.075 RESID 459 (I): N 125.290 125.290 123.767 1.523 RESID 459 (I): C 171.640 171.640 174.121 -2.481 RESID 459 (I): CA 50.850 50.850 56.828 -5.978 RESID 459 (I): CB 40.940 40.940 37.675 3.265 RESID 459 (I): H 7.920 7.920 7.743 0.177 RESID 461 (E): N 112.780 112.780 120.855 -8.075 RESID 461 (E): C 173.420 173.420 175.865 -2.445 RESID 461 (E): CA 54.490 54.490 56.404 -1.914 RESID 461 (E): CB 28.310 28.310 30.254 -1.944 RESID 462 (S): N 112.080 112.080 115.550 -3.470 RESID 462 (S): C 173.440 173.440 172.515 0.925 RESID 462 (S): CA 57.140 57.140 58.528 -1.388 RESID 462 (S): CB 61.250 61.250 61.815 -0.565 RESID 462 (S): H 8.430 8.430 8.365 0.065 RESID 464 (R): N 112.600 112.600 116.896 -4.296 RESID 464 (R): C 175.580 175.580 175.488 0.092 RESID 464 (R): CA 53.890 53.890 54.757 -0.867 RESID 464 (R): CB 30.160 30.160 33.138 -2.978 RESID 465 (G): N 107.330 107.330 106.734 0.596 RESID 465 (G): C 169.370 169.370 171.792 -2.422 RESID 465 (G): CA 44.460 44.460 46.148 -1.688 RESID 465 (G): H 7.830 7.830 7.724 0.106 RESID 466 (S): N 118.470 118.470 116.028 2.442 RESID 466 (S): C 170.800 170.800 173.189 -2.389 RESID 466 (S): CA 55.030 55.030 57.216 -2.186 RESID 466 (S): CB 63.420 63.420 64.089 -0.669 RESID 466 (S): H 9.370 9.370 8.555 0.815 RESID 467 (F): N 119.370 119.370 120.583 -1.213 RESID 467 (F): C 170.940 170.940 174.065 -3.125 RESID 467 (F): CA 54.910 54.910 55.958 -1.048 RESID 467 (F): CB 38.560 38.560 42.088 -3.528 RESID 467 (F): H 8.050 8.050 8.620 -0.570 RESID 468 (M): N 121.000 121.000 121.833 -0.833 RESID 468 (M): C 174.340 174.340 176.628 -2.288 RESID 468 (M): CA 54.890 54.890 54.929 -0.039 RESID 468 (M): CB 33.420 33.420 33.926 -0.506 RESID 468 (M): H 9.290 9.290 8.777 0.513 RESID 469 (G): N 109.250 109.250 111.386 -2.136 RESID 469 (G): C 172.270 172.270 175.153 -2.883 RESID 469 (G): CA 44.080 44.080 44.476 -0.396 RESID 469 (G): H 8.890 8.890 9.041 -0.151 RESID 471 (D): N 119.270 119.270 119.348 -0.078 RESID 471 (D): C 173.540 173.540 176.206 -2.666 RESID 471 (D): CA 52.330 52.330 53.904 -1.574 RESID 471 (D): CB 40.220 40.220 40.747 -0.527 RESID 473 (V): N 123.700 123.700 114.878 8.822 RESID 473 (V): C 172.150 172.150 175.157 -3.007 RESID 473 (V): CA 64.390 64.390 63.808 0.582 RESID 473 (V): CB 30.340 30.340 33.163 -2.823 RESID 473 (V): H 8.160 8.160 8.066 0.094 RESID 474 (F): N 115.610 115.610 118.597 -2.987 RESID 474 (F): C 173.070 173.070 174.195 -1.125 RESID 474 (F): CA 55.170 55.170 56.114 -0.944 RESID 474 (F): CB 41.090 41.090 40.727 0.363 RESID 474 (F): H 7.700 7.700 8.420 -0.720 RESID 475 (T): N 119.160 119.160 119.082 0.078 RESID 475 (T): C 169.600 169.600 172.710 -3.110 RESID 475 (T): CA 61.740 61.740 61.450 0.290 RESID 475 (T): CB 69.930 69.930 70.656 -0.726 RESID 475 (T): H 9.230 9.230 9.204 0.026 RESID 476 (Y): N 124.650 124.650 123.738 0.912 RESID 476 (Y): C 171.710 171.710 174.640 -2.930 RESID 476 (Y): CA 55.920 55.920 55.629 0.291 RESID 476 (Y): CB 39.570 39.570 39.669 -0.098 RESID 476 (Y): H 9.090 9.090 9.082 0.008 RESID 477 (F): N 116.510 116.510 122.727 -6.217 RESID 477 (F): C 172.140 172.140 174.482 -2.342 RESID 477 (F): CA 55.440 55.440 56.865 -1.425 RESID 477 (F): CB 41.910 41.910 42.486 -0.576 RESID 477 (F): H 8.560 8.560 9.460 -0.900 RESID 478 (Y): N 121.900 121.900 125.592 -3.692 RESID 478 (Y): C 171.560 171.560 173.507 -1.947 RESID 478 (Y): CA 55.640 55.640 56.931 -1.291 RESID 478 (Y): CB 41.640 41.640 42.594 -0.954 RESID 478 (Y): H 8.900 8.900 9.353 -0.453 RESID 479 (K): N 127.120 127.120 128.472 -1.352 RESID 479 (K): C 174.000 174.000 175.227 -1.227 RESID 479 (K): CA 57.780 57.780 55.883 1.897 RESID 479 (K): CB 34.960 34.960 34.747 0.213 RESID 482 (K): N 123.810 123.810 118.940 4.870 RESID 482 (K): C 170.590 170.590 174.825 -4.235 RESID 482 (K): CA 54.310 54.310 55.142 -0.832 RESID 482 (K): CB 35.710 35.710 34.761 0.949 RESID 483 (Y): N 113.720 113.720 118.928 -5.208 RESID 483 (Y): C 169.810 169.810 173.529 -3.719 RESID 483 (Y): CA 54.790 54.790 54.986 -0.196 RESID 483 (Y): CB 41.920 41.920 41.479 0.441 RESID 483 (Y): H 8.390 8.390 8.414 -0.024 RESID 484 (W): N 120.770 120.770 122.545 -1.775 RESID 484 (W): C 170.690 170.690 175.231 -4.541 RESID 484 (W): CA 57.990 57.990 56.102 1.888 RESID 484 (W): CB 33.890 33.890 33.422 0.467 RESID 484 (W): H 9.390 9.390 9.589 -0.199 RESID 486 (F): N 130.520 130.520 127.736 2.784 RESID 486 (F): C 170.400 170.400 173.186 -2.786 RESID 486 (F): CA 57.120 57.120 56.589 0.531 RESID 486 (F): CB 40.990 40.990 41.516 -0.526 RESID 486 (F): H 9.770 9.770 9.470 0.300 RESID 487 (N): N 127.350 127.350 125.811 1.539 RESID 487 (N): C 171.720 171.720 175.658 -3.938 RESID 487 (N): CA 51.960 51.960 52.490 -0.530 RESID 487 (N): CB 38.330 38.330 40.141 -1.811 RESID 487 (N): H 7.990 7.990 8.154 -0.164 RESID 488 (N): N 125.310 125.310 126.639 -1.329 RESID 488 (N): C 172.670 172.670 176.893 -4.223 RESID 488 (N): CA 54.580 54.580 55.898 -1.318 RESID 488 (N): CB 37.510 37.510 38.141 -0.631 RESID 488 (N): H 8.790 8.790 8.931 -0.141 RESID 489 (Q): N 118.250 118.250 119.785 -1.535 RESID 489 (Q): C 174.930 174.930 177.408 -2.478 RESID 489 (Q): CA 56.590 56.590 58.038 -1.448 RESID 489 (Q): CB 26.950 26.950 28.967 -2.017 RESID 489 (Q): H 8.350 8.350 7.943 0.407 RESID 490 (K): N 117.080 117.080 117.362 -0.282 RESID 490 (K): C 172.560 172.560 176.936 -4.376 RESID 490 (K): CA 55.200 55.200 56.554 -1.354 RESID 490 (K): CB 32.190 32.190 33.198 -1.008 RESID 491 (L): N 116.330 116.330 118.071 -1.741 RESID 491 (L): C 172.100 172.100 174.777 -2.677 RESID 491 (L): CA 54.410 54.410 55.695 -1.285 RESID 491 (L): CB 36.110 36.110 41.220 -5.110 RESID 491 (L): H 7.720 7.720 7.774 -0.054 RESID 492 (K): N 112.210 112.210 116.883 -4.673 RESID 492 (K): C 174.000 174.000 174.647 -0.647 RESID 492 (K): CA 53.920 53.920 54.963 -1.043 RESID 492 (K): CB 35.050 35.050 36.695 -1.645 RESID 493 (V): N 124.290 124.290 124.178 0.112 RESID 493 (V): C 172.770 172.770 176.171 -3.401 RESID 493 (V): CA 62.620 62.620 62.498 0.122 RESID 493 (V): CB 31.040 31.040 31.890 -0.850 RESID 493 (V): H 8.140 8.140 8.764 -0.624 RESID 494 (E): N 127.400 127.400 126.583 0.817 RESID 494 (E): C 171.240 171.240 174.999 -3.759 RESID 494 (E): CA 53.900 53.900 54.761 -0.861 RESID 494 (E): CB 29.460 29.460 29.830 -0.370 RESID 496 (G): N 110.170 110.170 110.045 0.125 RESID 496 (G): C 170.340 170.340 172.885 -2.545 RESID 496 (G): CA 43.790 43.790 44.800 -1.010 RESID 496 (G): H 8.380 8.380 8.719 -0.339 RESID 497 (Y): N 116.700 116.700 119.454 -2.754 RESID 497 (Y): C 170.680 170.680 174.036 -3.356 RESID 497 (Y): CA 55.880 55.880 54.784 1.096 RESID 497 (Y): CB 37.070 37.070 39.477 -2.407 RESID 497 (Y): H 7.100 7.100 7.809 -0.709 RESID 499 (K): N 118.550 118.550 117.312 1.238 RESID 499 (K): C 172.160 172.160 175.519 -3.359 RESID 499 (K): CA 53.450 53.450 54.508 -1.058 RESID 499 (K): CB 35.360 35.360 36.754 -1.394 RESID 501 (A): N 132.310 132.310 130.633 1.677 RESID 501 (A): C 176.620 176.620 179.420 -2.800 RESID 501 (A): CA 52.770 52.770 54.913 -2.143 RESID 501 (A): CB 16.730 16.730 18.494 -1.764 RESID 501 (A): H 8.910 8.910 9.332 -0.422 RESID 502 (L): N 116.370 116.370 119.019 -2.649 RESID 502 (L): C 174.590 174.590 178.515 -3.925 RESID 502 (L): CA 56.520 56.520 57.913 -1.393 RESID 502 (L): CB 38.500 38.500 41.820 -3.320 RESID 502 (L): H 7.090 7.090 7.966 -0.876 RESID 503 (R): N 117.390 117.390 119.061 -1.671 RESID 503 (R): C 175.440 175.440 177.902 -2.462 RESID 503 (R): CA 56.350 56.350 58.696 -2.346 RESID 503 (R): CB 29.270 29.270 30.335 -1.065 RESID 504 (D): N 115.000 115.000 118.530 -3.530 RESID 504 (D): C 174.190 174.190 177.560 -3.370 RESID 504 (D): CA 55.030 55.030 56.993 -1.963 RESID 504 (D): CB 38.490 38.490 41.313 -2.823 RESID 505 (W): N 116.270 116.270 119.306 -3.036 RESID 505 (W): C 174.200 174.200 177.717 -3.517 RESID 505 (W): CA 53.970 53.970 57.664 -3.694 RESID 505 (W): CB 29.670 29.670 29.706 -0.036 RESID 505 (W): H 7.620 7.620 8.004 -0.384 RESID 506 (M): N 109.460 109.460 116.140 -6.680 RESID 506 (M): C 172.980 172.980 177.670 -4.690 RESID 506 (M): CA 52.640 52.640 56.068 -3.428 RESID 506 (M): CB 29.630 29.630 32.693 -3.063 RESID 506 (M): H 6.430 6.430 7.961 -1.531 RESID 507 (G): N 106.190 106.190 104.527 1.663 RESID 507 (G): C 173.360 173.360 174.334 -0.974 RESID 507 (G): CA 45.630 45.630 44.750 0.880 RESID 507 (G): H 7.870 7.870 7.912 -0.042 RESID 508 (C): N 119.500 119.500 121.434 -1.934 RESID 508 (C): C 170.150 170.150 173.250 -3.100 RESID 508 (C): CA 53.990 53.990 56.373 -2.383 RESID 508 (C): CB 39.270 39.270 26.680 12.590 RESID 508 (C): H 7.790 7.790 8.332 -0.542 N HA C CA CB H RESID 320 (D): -0.928 ----- -1.485 -1.027 -2.519 ----- RESID 321 (G): -4.242 ----- -2.959 -0.090 ----- 0.074 RESID 322 (N): -1.025 ----- -2.547 -1.577 -3.191 1.397 RESID 323 (F): -5.862 ----- -1.576 -1.612 -3.912 -1.966 RESID 324 (D): 2.851 ----- -3.045 -0.016 -2.170 ----- RESID 325 (T): -6.041 ----- -3.524 -1.506 -5.966 -0.313 RESID 326 (V): -0.909 ----- -3.298 -0.376 0.111 -0.721 RESID 327 (A): -0.928 ----- -2.786 -1.774 -0.517 0.888 RESID 328 (M): 0.857 ----- -2.715 -2.139 ----- -0.767 RESID 329 (L): -0.481 ----- -3.860 -1.578 -3.968 -0.306 RESID 330 (R): 5.066 ----- -1.976 -2.417 ----- ----- RESID 331 (G): 0.794 ----- -3.637 -0.182 ----- -0.109 RESID 332 (E): -0.839 ----- -4.469 -1.848 0.641 ----- RESID 333 (M): 1.037 ----- -3.477 -0.332 -0.899 0.305 RESID 334 (F): 2.290 ----- -3.166 -1.710 2.066 -0.078 RESID 335 (V): -0.972 ----- -2.787 -1.143 1.096 -0.462 RESID 336 (F): -4.327 ----- -0.740 -0.596 -1.027 -0.943 RESID 337 (K): 0.418 ----- -5.332 0.566 0.025 ----- RESID 338 (E): 6.479 ----- -1.892 -1.352 -3.146 ----- RESID 339 (R): 4.440 ----- -3.339 -0.089 -2.690 ----- RESID 340 (W): 2.213 ----- -2.871 -0.241 -2.023 0.363 RESID 341 (F): -1.224 ----- -3.375 -0.480 -0.340 0.606 RESID 342 (W): -5.671 ----- -3.714 -0.042 0.155 0.162 RESID 344 (V): -1.175 ----- -1.928 -0.462 -0.180 -0.699 RESID 345 (R): -2.948 ----- -2.069 -1.232 -1.275 ----- RESID 346 (N): 1.870 ----- ----- -0.861 ----- 0.403 RESID 347 (N): 1.098 ----- -2.700 -2.589 -1.956 0.297 RESID 348 (Q): -2.433 ----- -2.639 -1.558 -1.876 -0.482 RESID 349 (V): 3.104 ----- -1.780 0.595 -1.234 0.008 RESID 350 (M): 2.681 ----- -3.553 0.689 -0.529 -0.921 RESID 351 (D): 1.188 ----- -2.872 0.160 -2.311 ----- RESID 352 (G): 1.177 ----- -3.456 -1.647 ----- -0.238 RESID 353 (Y): -4.062 ----- -3.716 1.188 -2.418 -0.587 RESID 355 (M): -0.529 ----- -3.801 -0.581 -1.331 0.463 RESID 357 (I): 2.755 ----- -2.032 -0.643 0.993 0.378 RESID 358 (G): -0.562 ----- -2.781 -1.651 ----- 0.092 RESID 359 (Q): -3.019 ----- -4.815 -2.789 -0.908 -0.249 RESID 362 (R): -0.808 ----- -2.876 1.123 -0.658 ----- RESID 363 (G): 2.374 ----- -0.948 -1.251 ----- 0.265 RESID 364 (L): -3.156 ----- ----- 3.293 -2.880 0.095 RESID 366 (A): -7.347 ----- -2.200 -1.924 -0.844 -1.028 RESID 367 (S): -1.030 ----- -0.570 -2.409 -2.867 -0.345 RESID 368 (I): -1.993 ----- -2.451 1.277 -1.470 -0.239 RESID 369 (N): -3.450 ----- ----- -0.882 -1.851 0.142 RESID 370 (T): -1.304 ----- -4.166 -0.390 -5.101 -0.243 RESID 371 (A): 2.766 ----- -1.799 -2.273 0.992 0.253 RESID 372 (Y): -0.860 ----- -5.051 -0.875 -1.546 0.603 RESID 373 (E): 0.526 ----- -3.470 -1.004 -1.192 ----- RESID 374 (R): -0.965 ----- -2.346 -0.544 -2.092 ----- RESID 375 (K): 1.751 ----- -3.470 -0.401 -1.995 ----- RESID 376 (D): 0.567 ----- -2.662 -0.800 -1.688 ----- RESID 377 (G): 0.612 ----- -2.597 -1.212 ----- 0.256 RESID 378 (K): -2.115 ----- -3.823 -0.641 -2.502 ----- RESID 379 (F): -4.187 ----- -3.081 -4.978 -0.065 0.005 RESID 380 (V): -0.683 ----- -3.065 -1.841 -0.205 0.138 RESID 381 (F): -5.130 ----- -2.037 -1.104 1.580 -0.644 RESID 382 (F): -3.270 ----- -0.973 -0.959 -2.184 -0.688 RESID 383 (K): -1.907 ----- -3.292 0.598 -0.370 ----- RESID 384 (G): 3.149 ----- -2.665 -0.119 ----- -0.764 RESID 385 (D): -0.251 ----- -3.036 -1.751 -3.621 ----- RESID 386 (K): -1.419 ----- -2.795 -1.389 1.431 ----- RESID 387 (H): -4.887 ----- -4.128 -0.743 -1.597 -0.667 RESID 388 (W): -0.652 ----- -3.876 2.070 1.736 -0.135 RESID 389 (V): ----- ----- ----- -0.826 -0.526 ----- RESID 391 (D): -3.460 ----- -3.007 -2.353 -1.374 ----- RESID 392 (E): 0.226 ----- ----- -1.114 ----- ----- RESID 394 (S): -0.538 ----- -2.937 -1.569 -1.041 0.299 RESID 395 (L): 7.447 ----- -2.261 -0.375 -2.895 0.222 RESID 396 (E): 3.680 ----- -3.432 -0.755 -1.438 ----- RESID 398 (G): 0.415 ----- ----- -0.506 ----- 0.024 RESID 399 (Y): -5.408 ----- -3.793 0.463 -1.283 -0.241 RESID 401 (K): -3.325 ----- -2.060 -1.232 0.029 ----- RESID 402 (H): 7.033 ----- -1.453 -0.507 -0.210 0.310 RESID 403 (I): 2.363 ----- -2.073 -0.675 -0.940 -0.038 RESID 405 (E): -1.668 ----- -1.736 -1.104 -2.301 ----- RESID 406 (L): 1.685 ----- -2.446 0.977 -3.026 0.217 RESID 407 (G): -3.552 ----- -3.766 -1.118 ----- -0.614 RESID 408 (R): -4.360 ----- -2.324 -0.869 -0.187 ----- RESID 409 (G): -3.649 ----- -2.839 0.331 ----- -0.058 RESID 410 (L): -2.685 ----- -3.409 -1.879 -2.362 0.061 RESID 412 (T): -7.788 ----- -3.932 -2.514 -0.183 -0.366 RESID 413 (D): -2.989 ----- -4.722 -1.830 -1.798 ----- RESID 414 (K): -0.065 ----- -5.103 -1.387 -3.223 ----- RESID 415 (I): -0.591 ----- -2.878 -1.484 -2.426 0.468 RESID 416 (D): -2.906 ----- -3.569 0.024 -3.019 ----- RESID 417 (A): -7.017 ----- -3.141 -1.489 -3.675 -0.476 RESID 418 (A): 1.760 ----- -4.105 -1.279 0.653 -0.588 RESID 419 (L): -1.888 ----- -2.963 -1.324 -1.166 -0.109 RESID 420 (F): 0.131 ----- -3.841 0.689 -2.043 0.226 RESID 421 (W): 2.507 ----- -5.115 -2.527 -1.043 -0.222 RESID 422 (M): -0.621 ----- -3.070 -1.922 -0.880 -0.856 RESID 424 (N): -4.740 ----- -3.084 -2.194 -1.323 -1.056 RESID 425 (G): -0.070 ----- -2.404 0.389 ----- -0.425 RESID 426 (K): -0.496 ----- -4.902 -1.814 -1.333 ----- RESID 427 (T): -2.800 ----- -2.939 -1.421 0.378 -0.955 RESID 428 (Y): -0.777 ----- -3.057 -1.301 0.631 0.057 RESID 429 (F): -4.604 ----- -2.362 -3.944 -0.044 -0.762 RESID 430 (F): -2.501 ----- -1.888 -0.972 -1.342 -0.159 RESID 431 (R): -0.997 ----- -3.509 -0.331 -1.177 ----- RESID 432 (G): 3.681 ----- -2.152 -0.486 ----- 0.220 RESID 433 (N): 4.176 ----- -2.522 -1.749 -2.789 -0.066 RESID 434 (K): -1.132 ----- -1.908 -1.306 -0.037 ----- RESID 435 (Y): -3.041 ----- -4.023 -0.619 -0.423 -0.069 RESID 436 (Y): -2.481 ----- -3.997 -0.125 -2.649 -0.426 RESID 437 (R): -0.304 ----- -4.931 -0.639 -0.828 ----- RESID 438 (F): 2.094 ----- -3.295 0.470 -0.826 0.097 RESID 439 (N): 3.412 ----- -2.191 -0.043 -2.771 0.191 RESID 440 (E): 0.467 ----- -1.203 -1.946 -1.224 ----- RESID 441 (E): 1.413 ----- -1.840 -0.094 -1.657 ----- RESID 442 (L): 0.545 ----- -3.657 -1.802 -2.222 0.048 RESID 443 (R): 1.791 ----- -2.603 -1.725 -4.357 ----- RESID 444 (A): 0.320 ----- -1.639 -1.243 -1.623 -0.430 RESID 445 (V): 5.298 ----- -3.483 -0.513 -0.665 -0.105 RESID 446 (D): 3.155 ----- -1.894 -0.207 -2.008 ----- RESID 447 (S): -0.688 ----- ----- -0.012 -1.622 0.124 RESID 448 (E): -1.149 ----- -3.502 -1.252 -2.962 ----- RESID 449 (Y): -3.160 ----- -3.604 0.605 -2.346 -0.070 RESID 451 (K): 0.615 ----- -3.668 -0.942 0.032 ----- RESID 452 (N): 0.497 ----- -3.042 -0.540 0.372 0.037 RESID 453 (I): -1.855 ----- -3.347 -0.486 0.698 -0.641 RESID 454 (K): 4.827 ----- -3.110 0.137 -1.224 ----- RESID 455 (V): 2.421 ----- ----- -0.101 -0.144 0.095 RESID 458 (G): 0.612 ----- -2.617 -1.803 ----- -0.075 RESID 459 (I): 1.523 ----- -2.481 -5.978 3.265 0.177 RESID 461 (E): -8.075 ----- -2.445 -1.914 -1.944 ----- RESID 462 (S): -3.470 ----- 0.925 -1.388 -0.565 0.065 RESID 464 (R): -4.296 ----- 0.092 -0.867 -2.978 ----- RESID 465 (G): 0.596 ----- -2.422 -1.688 ----- 0.106 RESID 466 (S): 2.442 ----- -2.389 -2.186 -0.669 0.815 RESID 467 (F): -1.213 ----- -3.125 -1.048 -3.528 -0.570 RESID 468 (M): -0.833 ----- -2.288 -0.039 -0.506 0.513 RESID 469 (G): -2.136 ----- -2.883 -0.396 ----- -0.151 RESID 471 (D): -0.078 ----- -2.666 -1.574 -0.527 ----- RESID 473 (V): 8.822 ----- -3.007 0.582 -2.823 0.094 RESID 474 (F): -2.987 ----- -1.125 -0.944 0.363 -0.720 RESID 475 (T): 0.078 ----- -3.110 0.290 -0.726 0.026 RESID 476 (Y): 0.912 ----- -2.930 0.291 -0.098 0.008 RESID 477 (F): -6.217 ----- -2.342 -1.425 -0.576 -0.900 RESID 478 (Y): -3.692 ----- -1.947 -1.291 -0.954 -0.453 RESID 479 (K): -1.352 ----- -1.227 1.897 0.213 ----- RESID 482 (K): 4.870 ----- -4.235 -0.832 0.949 ----- RESID 483 (Y): -5.208 ----- -3.719 -0.196 0.441 -0.024 RESID 484 (W): -1.775 ----- -4.541 1.888 0.467 -0.199 RESID 486 (F): 2.784 ----- -2.786 0.531 -0.526 0.300 RESID 487 (N): 1.539 ----- -3.938 -0.530 -1.811 -0.164 RESID 488 (N): -1.329 ----- -4.223 -1.318 -0.631 -0.141 RESID 489 (Q): -1.535 ----- -2.478 -1.448 -2.017 0.407 RESID 490 (K): -0.282 ----- -4.376 -1.354 -1.008 ----- RESID 491 (L): -1.741 ----- -2.677 -1.285 -5.110 -0.054 RESID 492 (K): -4.673 ----- -0.647 -1.043 -1.645 ----- RESID 493 (V): 0.112 ----- -3.401 0.122 -0.850 -0.624 RESID 494 (E): 0.817 ----- -3.759 -0.861 -0.370 ----- RESID 496 (G): 0.125 ----- -2.545 -1.010 ----- -0.339 RESID 497 (Y): -2.754 ----- -3.356 1.096 -2.407 -0.709 RESID 499 (K): 1.238 ----- -3.359 -1.058 -1.394 ----- RESID 501 (A): 1.677 ----- -2.800 -2.143 -1.764 -0.422 RESID 502 (L): -2.649 ----- -3.925 -1.393 -3.320 -0.876 RESID 503 (R): -1.671 ----- -2.462 -2.346 -1.065 ----- RESID 504 (D): -3.530 ----- -3.370 -1.963 -2.823 ----- RESID 505 (W): -3.036 ----- -3.517 -3.694 -0.036 -0.384 RESID 506 (M): -6.680 ----- -4.690 -3.428 -3.063 -1.531 RESID 507 (G): 1.663 ----- -0.974 0.880 ----- -0.042 RESID 508 (C): -1.934 ----- -3.100 -2.383 12.590 -0.542 DATA CS_STAT_INFO N RMS: 3.098 ppm Count: 163 Average Difference: 0.664 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.098 ppm Count: 156 Average Difference: 2.922 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 164 Average Difference: 0.940 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 2.381 ppm Count: 143 Average Difference: 1.112 +/- 2.112 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 114 Average Difference: 0.170 +/- 0.492 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.342 -2.062 RESID 319 (C): C 172.450 172.450 175.610 -3.160 RESID 319 (C): CA 54.120 54.120 59.272 -5.152 RESID 319 (C): CB 35.790 35.790 25.469 10.321 RESID 319 (C): H 7.840 7.840 8.498 -0.658 RESID 320 (D): N 119.490 119.490 120.299 -0.809 RESID 320 (D): C 175.400 175.400 176.977 -1.577 RESID 320 (D): CA 54.340 54.340 55.905 -1.565 RESID 320 (D): CB 38.850 38.850 41.394 -2.544 RESID 321 (G): N 104.340 104.340 108.613 -4.273 RESID 321 (G): C 170.010 170.010 172.640 -2.630 RESID 321 (G): CA 44.330 44.330 44.428 -0.098 RESID 321 (G): H 7.400 7.400 7.359 0.041 RESID 322 (N): N 116.480 116.480 117.331 -0.851 RESID 322 (N): C 171.640 171.640 174.570 -2.930 RESID 322 (N): CA 52.380 52.380 53.758 -1.377 RESID 322 (N): CB 34.920 34.920 38.275 -3.355 RESID 322 (N): H 9.680 9.680 8.373 1.307 RESID 323 (F): N 115.350 115.350 120.365 -5.015 RESID 323 (F): C 174.210 174.210 176.112 -1.902 RESID 323 (F): CA 55.380 55.380 57.542 -2.162 RESID 323 (F): CB 36.620 36.620 40.131 -3.511 RESID 323 (F): H 5.830 5.830 7.828 -1.998 RESID 324 (D): N 123.020 123.020 120.199 2.821 RESID 324 (D): C 173.680 173.680 176.337 -2.657 RESID 324 (D): CA 57.140 57.140 56.967 0.173 RESID 324 (D): CB 40.690 40.690 42.189 -1.499 RESID 325 (T): N 105.520 105.520 110.720 -5.200 RESID 325 (T): C 168.580 168.580 172.102 -3.522 RESID 325 (T): CA 60.900 60.900 62.399 -1.499 RESID 325 (T): CB 65.930 65.930 71.809 -5.879 RESID 325 (T): H 7.510 7.510 7.798 -0.288 RESID 326 (V): N 123.990 123.990 124.968 -0.978 RESID 326 (V): C 170.540 170.540 173.844 -3.304 RESID 326 (V): CA 60.760 60.760 61.116 -0.356 RESID 326 (V): CB 34.420 34.420 33.852 0.568 RESID 326 (V): H 7.590 7.590 8.271 -0.681 RESID 327 (A): N 127.500 127.500 128.645 -1.145 RESID 327 (A): C 171.890 171.890 174.609 -2.719 RESID 327 (A): CA 48.790 48.790 50.130 -1.340 RESID 327 (A): CB 22.630 22.630 23.143 -0.513 RESID 327 (A): H 9.320 9.320 8.648 0.672 RESID 328 (M): N 120.340 120.340 118.676 1.664 RESID 328 (M): C 172.020 172.020 174.554 -2.534 RESID 328 (M): CA 51.980 51.980 54.456 -2.476 RESID 328 (M): H 7.590 7.590 8.439 -0.849 RESID 329 (L): N 125.310 125.310 125.428 -0.118 RESID 329 (L): C 173.050 173.050 176.838 -3.788 RESID 329 (L): CA 52.430 52.430 54.081 -1.651 RESID 329 (L): CB 39.490 39.490 43.759 -4.269 RESID 329 (L): H 8.810 8.810 9.205 -0.395 RESID 330 (R): N 128.670 128.670 124.752 3.918 RESID 330 (R): C 174.170 174.170 176.045 -1.875 RESID 330 (R): CA 55.090 55.090 57.388 -2.298 RESID 331 (G): N 103.730 103.730 102.261 1.469 RESID 331 (G): C 170.600 170.600 174.231 -3.631 RESID 331 (G): CA 44.710 44.710 44.819 -0.109 RESID 331 (G): H 8.530 8.530 8.567 -0.037 RESID 332 (E): N 120.620 120.620 121.575 -0.955 RESID 332 (E): C 170.500 170.500 174.540 -4.040 RESID 332 (E): CA 53.020 53.020 54.697 -1.677 RESID 332 (E): CB 31.000 31.000 30.090 0.910 RESID 333 (M): N 123.040 123.040 124.264 -1.224 RESID 333 (M): C 171.330 171.330 174.161 -2.831 RESID 333 (M): CA 54.800 54.800 55.343 -0.543 RESID 333 (M): CB 32.080 32.080 32.939 -0.859 RESID 333 (M): H 8.110 8.110 8.555 -0.445 RESID 334 (F): N 125.980 125.980 125.950 0.030 RESID 334 (F): C 171.160 171.160 173.955 -2.795 RESID 334 (F): CA 55.140 55.140 56.334 -1.194 RESID 334 (F): CB 42.140 42.140 40.118 2.022 RESID 334 (F): H 8.960 8.960 8.714 0.246 RESID 335 (V): N 122.770 122.770 123.780 -1.010 RESID 335 (V): C 172.130 172.130 174.792 -2.662 RESID 335 (V): CA 60.110 60.110 61.214 -1.104 RESID 335 (V): CB 32.790 32.790 31.539 1.251 RESID 335 (V): H 8.600 8.600 8.944 -0.344 RESID 336 (F): N 124.470 124.470 128.575 -4.105 RESID 336 (F): C 173.710 173.710 174.418 -0.708 RESID 336 (F): CA 56.600 56.600 56.950 -0.350 RESID 336 (F): CB 40.360 40.360 41.171 -0.811 RESID 336 (F): H 8.350 8.350 9.062 -0.712 RESID 337 (K): N 124.820 124.820 124.049 0.771 RESID 337 (K): C 171.000 171.000 176.395 -5.395 RESID 337 (K): CA 56.800 56.800 55.750 1.050 RESID 337 (K): CB 35.580 35.580 35.002 0.578 RESID 338 (E): N 132.800 132.800 126.687 6.113 RESID 338 (E): C 174.450 174.450 176.437 -1.987 RESID 338 (E): CA 58.230 58.230 59.839 -1.609 RESID 338 (E): CB 25.610 25.610 28.926 -3.316 RESID 339 (R): N 123.480 123.480 118.154 5.326 RESID 339 (R): C 172.210 172.210 175.335 -3.125 RESID 339 (R): CA 55.350 55.350 55.407 -0.057 RESID 339 (R): CB 28.510 28.510 31.303 -2.793 RESID 340 (W): N 123.870 123.870 121.064 2.806 RESID 340 (W): C 171.350 171.350 174.336 -2.986 RESID 340 (W): CA 56.500 56.500 56.529 -0.029 RESID 340 (W): CB 32.000 32.000 33.750 -1.750 RESID 340 (W): H 8.620 8.620 8.317 0.303 RESID 341 (F): N 115.800 115.800 116.209 -0.409 RESID 341 (F): C 169.600 169.600 172.697 -3.097 RESID 341 (F): CA 54.890 54.890 55.338 -0.448 RESID 341 (F): CB 41.490 41.490 41.819 -0.329 RESID 341 (F): H 8.970 8.970 8.394 0.576 RESID 342 (W): N 116.890 116.890 120.800 -3.910 RESID 342 (W): C 171.160 171.160 174.462 -3.302 RESID 342 (W): CA 56.050 56.050 55.849 0.201 RESID 342 (W): CB 33.320 33.320 33.785 -0.465 RESID 342 (W): H 9.270 9.270 8.853 0.417 RESID 344 (V): N 120.270 120.270 122.407 -2.137 RESID 344 (V): C 171.570 171.570 175.093 -3.523 RESID 344 (V): CA 58.350 58.350 60.027 -1.677 RESID 344 (V): CB 33.170 33.170 31.712 1.458 RESID 344 (V): H 7.650 7.650 7.930 -0.280 RESID 345 (R): N 123.680 123.680 127.694 -4.014 RESID 345 (R): C 173.020 173.020 175.637 -2.617 RESID 345 (R): CA 54.760 54.760 53.909 0.851 RESID 345 (R): CB 32.120 32.120 30.042 2.078 RESID 346 (N): N 124.330 124.330 124.007 0.323 RESID 346 (N): CA 53.290 53.290 53.511 -0.221 RESID 346 (N): H 9.380 9.380 8.907 0.473 RESID 347 (N): N 112.720 112.720 113.166 -0.446 RESID 347 (N): C 170.830 170.830 173.360 -2.530 RESID 347 (N): CA 51.920 51.920 54.629 -2.709 RESID 347 (N): CB 36.400 36.400 38.049 -1.649 RESID 347 (N): H 8.750 8.750 8.678 0.072 RESID 348 (Q): N 113.940 113.940 114.907 -0.967 RESID 348 (Q): C 171.870 171.870 173.959 -2.089 RESID 348 (Q): CA 52.950 52.950 54.476 -1.526 RESID 348 (Q): CB 31.010 31.010 32.715 -1.704 RESID 348 (Q): H 7.050 7.050 7.701 -0.651 RESID 349 (V): N 124.270 124.270 123.859 0.411 RESID 349 (V): C 174.380 174.380 176.246 -1.866 RESID 349 (V): CA 62.160 62.160 62.509 -0.349 RESID 349 (V): CB 30.660 30.660 31.520 -0.860 RESID 349 (V): H 8.540 8.540 8.684 -0.144 RESID 350 (M): N 128.170 128.170 127.416 0.754 RESID 350 (M): C 173.040 173.040 176.649 -3.609 RESID 350 (M): CA 55.400 55.400 55.954 -0.554 RESID 350 (M): CB 32.370 32.370 33.595 -1.225 RESID 350 (M): H 8.010 8.010 8.904 -0.894 RESID 351 (D): N 121.540 121.540 121.852 -0.312 RESID 351 (D): C 174.270 174.270 176.983 -2.713 RESID 351 (D): CA 55.060 55.060 54.854 0.206 RESID 351 (D): CB 39.610 39.610 41.269 -1.659 RESID 352 (G): N 110.480 110.480 107.698 2.782 RESID 352 (G): C 169.810 169.810 173.865 -4.055 RESID 352 (G): CA 43.460 43.460 44.825 -1.365 RESID 352 (G): H 8.430 8.430 8.669 -0.239 RESID 353 (Y): N 116.590 116.590 122.230 -5.640 RESID 353 (Y): C 170.540 170.540 174.504 -3.964 RESID 353 (Y): CA 55.880 55.880 54.909 0.971 RESID 353 (Y): CB 36.450 36.450 37.804 -1.354 RESID 353 (Y): H 7.140 7.140 7.602 -0.462 RESID 355 (M): N 119.690 119.690 123.198 -3.508 RESID 355 (M): C 169.770 169.770 173.810 -4.040 RESID 355 (M): CA 51.790 51.790 52.206 -0.416 RESID 355 (M): CB 34.580 34.580 35.690 -1.110 RESID 355 (M): H 8.320 8.320 7.806 0.514 RESID 357 (I): N 128.410 128.410 125.207 3.203 RESID 357 (I): C 175.580 175.580 177.629 -2.049 RESID 357 (I): CA 64.980 64.980 65.602 -0.622 RESID 357 (I): CB 38.690 38.690 37.634 1.056 RESID 357 (I): H 9.000 9.000 8.726 0.274 RESID 358 (G): N 103.620 103.620 104.254 -0.634 RESID 358 (G): C 172.130 172.130 175.171 -3.041 RESID 358 (G): CA 44.490 44.490 46.098 -1.608 RESID 358 (G): H 8.620 8.620 8.636 -0.016 RESID 359 (Q): N 116.900 116.900 118.016 -1.116 RESID 359 (Q): C 172.420 172.420 176.159 -3.739 RESID 359 (Q): CA 55.160 55.160 57.106 -1.946 RESID 359 (Q): CB 27.940 27.940 29.231 -1.291 RESID 359 (Q): H 7.320 7.320 7.836 -0.516 RESID 362 (R): N 123.330 123.330 124.643 -1.313 RESID 362 (R): C 173.930 173.930 176.425 -2.495 RESID 362 (R): CA 58.710 58.710 57.779 0.930 RESID 362 (R): CB 28.120 28.120 29.272 -1.152 RESID 363 (G): N 113.280 113.280 112.711 0.569 RESID 363 (G): C 172.320 172.320 172.776 -0.456 RESID 363 (G): CA 43.440 43.440 44.712 -1.272 RESID 363 (G): H 8.560 8.560 8.198 0.362 RESID 364 (L): N 120.390 120.390 122.378 -1.988 RESID 364 (L): CA 55.550 55.550 51.720 3.830 RESID 364 (L): CB 39.720 39.720 42.418 -2.698 RESID 364 (L): H 7.630 7.630 7.664 -0.034 RESID 366 (A): N 112.730 112.730 119.885 -7.155 RESID 366 (A): C 174.680 174.680 176.877 -2.197 RESID 366 (A): CA 49.610 49.610 51.603 -1.993 RESID 366 (A): CB 19.060 19.060 19.816 -0.756 RESID 366 (A): H 7.000 7.000 8.045 -1.045 RESID 367 (S): N 112.050 112.050 114.011 -1.961 RESID 367 (S): C 173.030 173.030 173.146 -0.116 RESID 367 (S): CA 57.110 57.110 59.591 -2.481 RESID 367 (S): CB 59.200 59.200 61.596 -2.396 RESID 367 (S): H 8.090 8.090 8.536 -0.446 RESID 368 (I): N 114.470 114.470 116.300 -1.830 RESID 368 (I): C 172.110 172.110 174.199 -2.089 RESID 368 (I): CA 60.510 60.510 58.885 1.625 RESID 368 (I): CB 37.590 37.590 39.584 -1.994 RESID 368 (I): H 7.600 7.600 7.875 -0.275 RESID 369 (N): N 114.340 114.340 118.478 -4.138 RESID 369 (N): CA 54.010 54.010 54.956 -0.947 RESID 369 (N): CB 40.450 40.450 41.721 -1.271 RESID 369 (N): H 9.190 9.190 8.935 0.255 RESID 370 (T): N 109.290 109.290 111.788 -2.498 RESID 370 (T): C 167.900 167.900 172.067 -4.167 RESID 370 (T): CA 61.130 61.130 61.471 -0.341 RESID 370 (T): CB 67.520 67.520 72.683 -5.164 RESID 370 (T): H 7.470 7.470 7.936 -0.466 RESID 371 (A): N 126.300 126.300 123.776 2.524 RESID 371 (A): C 172.740 172.740 174.712 -1.972 RESID 371 (A): CA 49.920 49.920 52.101 -2.181 RESID 371 (A): CB 22.420 22.420 21.320 1.100 RESID 371 (A): H 8.670 8.670 8.361 0.309 RESID 372 (Y): N 117.070 117.070 118.459 -1.389 RESID 372 (Y): C 167.960 167.960 173.102 -5.142 RESID 372 (Y): CA 55.360 55.360 56.312 -0.952 RESID 372 (Y): CB 39.450 39.450 41.141 -1.691 RESID 372 (Y): H 8.850 8.850 8.623 0.227 RESID 373 (E): N 122.650 122.650 122.423 0.227 RESID 373 (E): C 172.140 172.140 175.840 -3.700 RESID 373 (E): CA 53.000 53.000 54.327 -1.327 RESID 373 (E): CB 30.020 30.020 31.108 -1.088 RESID 374 (R): N 123.910 123.910 126.085 -2.175 RESID 374 (R): C 174.590 174.590 177.040 -2.450 RESID 374 (R): CA 53.660 53.660 54.561 -0.901 RESID 374 (R): CB 29.900 29.900 31.729 -1.829 RESID 375 (K): N 121.670 121.670 119.572 2.098 RESID 375 (K): C 174.370 174.370 177.977 -3.607 RESID 375 (K): CA 58.770 58.770 59.208 -0.438 RESID 375 (K): CB 30.340 30.340 32.278 -1.938 RESID 376 (D): N 114.870 114.870 115.903 -1.033 RESID 376 (D): C 174.310 174.310 177.048 -2.738 RESID 376 (D): CA 52.210 52.210 54.139 -1.929 RESID 376 (D): CB 38.190 38.190 40.444 -2.254 RESID 377 (G): N 109.050 109.050 107.664 1.386 RESID 377 (G): C 171.700 171.700 174.023 -2.323 RESID 377 (G): CA 43.560 43.560 44.505 -0.945 RESID 377 (G): H 7.920 7.920 7.242 0.678 RESID 378 (K): N 119.440 119.440 122.259 -2.819 RESID 378 (K): C 172.100 172.100 175.361 -3.261 RESID 378 (K): CA 55.820 55.820 56.457 -0.637 RESID 378 (K): CB 30.130 30.130 33.165 -3.035 RESID 379 (F): N 119.230 119.230 120.298 -1.068 RESID 379 (F): C 171.750 171.750 174.888 -3.138 RESID 379 (F): CA 51.660 51.660 56.419 -4.759 RESID 379 (F): CB 38.840 38.840 39.337 -0.497 RESID 379 (F): H 8.500 8.500 8.659 -0.159 RESID 380 (V): N 123.080 123.080 123.243 -0.163 RESID 380 (V): C 171.660 171.660 174.750 -3.090 RESID 380 (V): CA 59.300 59.300 61.184 -1.885 RESID 380 (V): CB 30.940 30.940 31.493 -0.553 RESID 380 (V): H 8.740 8.740 8.769 -0.029 RESID 381 (F): N 122.010 122.010 126.922 -4.912 RESID 381 (F): C 172.770 172.770 174.842 -2.072 RESID 381 (F): CA 55.060 55.060 56.107 -1.047 RESID 381 (F): CB 42.870 42.870 41.697 1.173 RESID 381 (F): H 8.710 8.710 9.470 -0.760 RESID 382 (F): N 119.140 119.140 122.377 -3.237 RESID 382 (F): C 173.300 173.300 174.058 -0.758 RESID 382 (F): CA 56.280 56.280 57.291 -1.011 RESID 382 (F): CB 40.680 40.680 43.107 -2.427 RESID 382 (F): H 8.780 8.780 9.525 -0.745 RESID 383 (K): N 121.980 121.980 124.167 -2.187 RESID 383 (K): C 173.400 173.400 176.819 -3.419 RESID 383 (K): CA 56.600 56.600 55.741 0.859 RESID 383 (K): CB 33.860 33.860 34.848 -0.988 RESID 384 (G): N 121.230 121.230 118.483 2.747 RESID 384 (G): C 170.470 170.470 173.382 -2.912 RESID 384 (G): CA 46.330 46.330 47.091 -0.761 RESID 384 (G): H 9.090 9.090 9.805 -0.715 RESID 385 (D): N 123.940 123.940 123.326 0.614 RESID 385 (D): C 172.720 172.720 175.299 -2.579 RESID 385 (D): CA 52.120 52.120 53.237 -1.117 RESID 385 (D): CB 37.900 37.900 41.471 -3.571 RESID 386 (K): N 118.020 118.020 119.466 -1.446 RESID 386 (K): C 172.130 172.130 174.885 -2.755 RESID 386 (K): CA 53.240 53.240 54.466 -1.226 RESID 386 (K): CB 36.030 36.030 34.862 1.168 RESID 387 (H): N 112.460 112.460 116.871 -4.411 RESID 387 (H): C 169.230 169.230 173.301 -4.071 RESID 387 (H): CA 53.270 53.270 54.016 -0.746 RESID 387 (H): CB 30.880 30.880 32.554 -1.674 RESID 387 (H): H 8.180 8.180 8.898 -0.718 RESID 388 (W): N 121.170 121.170 121.206 -0.036 RESID 388 (W): C 170.610 170.610 174.544 -3.934 RESID 388 (W): CA 58.100 58.100 56.088 2.012 RESID 388 (W): CB 34.210 34.210 32.800 1.410 RESID 388 (W): H 9.160 9.160 9.247 -0.087 RESID 389 (V): CA 59.630 59.630 60.598 -0.968 RESID 389 (V): CB 31.780 31.780 32.177 -0.397 RESID 391 (D): N 121.310 121.310 124.650 -3.340 RESID 391 (D): C 173.460 173.460 176.090 -2.630 RESID 391 (D): CA 51.080 51.080 52.752 -1.673 RESID 391 (D): CB 39.890 39.890 41.731 -1.841 RESID 392 (E): N 124.540 124.540 124.987 -0.447 RESID 392 (E): CA 58.220 58.220 59.050 -0.830 RESID 394 (S): N 116.210 116.210 114.305 1.905 RESID 394 (S): C 170.920 170.920 172.636 -1.716 RESID 394 (S): CA 56.680 56.680 57.260 -0.580 RESID 394 (S): CB 62.780 62.780 66.076 -3.296 RESID 394 (S): H 8.210 8.210 8.064 0.146 RESID 395 (L): N 133.510 133.510 123.182 10.328 RESID 395 (L): C 173.970 173.970 176.258 -2.288 RESID 395 (L): CA 54.170 54.170 54.054 0.116 RESID 395 (L): CB 39.540 39.540 42.576 -3.036 RESID 395 (L): H 8.640 8.640 8.554 0.086 RESID 396 (E): N 130.330 130.330 125.991 4.339 RESID 396 (E): C 171.360 171.360 174.657 -3.297 RESID 396 (E): CA 54.100 54.100 54.745 -0.645 RESID 396 (E): CB 28.120 28.120 28.987 -0.867 RESID 398 (G): N 109.700 109.700 109.535 0.165 RESID 398 (G): CA 44.040 44.040 45.079 -1.039 RESID 398 (G): H 8.540 8.540 8.751 -0.211 RESID 399 (Y): N 117.160 117.160 120.254 -3.094 RESID 399 (Y): C 170.500 170.500 174.151 -3.651 RESID 399 (Y): CA 55.970 55.970 55.040 0.930 RESID 399 (Y): CB 36.750 36.750 39.526 -2.776 RESID 399 (Y): H 7.290 7.290 7.640 -0.350 RESID 401 (K): N 116.010 116.010 116.858 -0.848 RESID 401 (K): C 173.160 173.160 174.784 -1.624 RESID 401 (K): CA 53.050 53.050 54.316 -1.266 RESID 401 (K): CB 36.600 36.600 36.370 0.230 RESID 402 (H): N 125.670 125.670 119.061 6.609 RESID 402 (H): C 175.960 175.960 177.574 -1.614 RESID 402 (H): CA 56.810 56.810 57.928 -1.119 RESID 402 (H): CB 29.700 29.700 30.864 -1.164 RESID 402 (H): H 9.090 9.090 8.465 0.625 RESID 403 (I): N 125.460 125.460 124.152 1.308 RESID 403 (I): C 175.500 175.500 177.474 -1.974 RESID 403 (I): CA 64.820 64.820 65.175 -0.355 RESID 403 (I): CB 36.370 36.370 37.901 -1.531 RESID 403 (I): H 8.360 8.360 8.185 0.175 RESID 405 (E): N 115.940 115.940 117.912 -1.972 RESID 405 (E): C 175.530 175.530 177.598 -2.068 RESID 405 (E): CA 55.550 55.550 57.726 -2.176 RESID 405 (E): CB 27.770 27.770 30.058 -2.288 RESID 406 (L): N 122.370 122.370 120.126 2.244 RESID 406 (L): C 173.990 173.990 176.779 -2.789 RESID 406 (L): CA 56.460 56.460 55.976 0.484 RESID 406 (L): CB 40.450 40.450 43.075 -2.625 RESID 406 (L): H 7.790 7.790 7.505 0.285 RESID 407 (G): N 100.420 100.420 103.433 -3.013 RESID 407 (G): C 168.370 168.370 171.873 -3.503 RESID 407 (G): CA 43.710 43.710 45.256 -1.546 RESID 407 (G): H 6.570 6.570 7.238 -0.668 RESID 408 (R): N 119.880 119.880 120.851 -0.971 RESID 408 (R): C 174.320 174.320 176.757 -2.437 RESID 408 (R): CA 55.360 55.360 55.453 -0.093 RESID 408 (R): CB 30.230 30.230 31.399 -1.169 RESID 409 (G): N 110.180 110.180 111.910 -1.730 RESID 409 (G): C 171.480 171.480 173.974 -2.494 RESID 409 (G): CA 44.660 44.660 45.097 -0.437 RESID 409 (G): H 8.470 8.470 8.783 -0.313 RESID 410 (L): N 120.260 120.260 121.348 -1.088 RESID 410 (L): C 171.460 171.460 174.746 -3.286 RESID 410 (L): CA 51.350 51.350 51.388 -0.038 RESID 410 (L): CB 39.050 39.050 42.046 -2.996 RESID 410 (L): H 7.370 7.370 7.486 -0.116 RESID 412 (T): N 107.350 107.350 114.586 -7.236 RESID 412 (T): C 171.370 171.370 174.942 -3.572 RESID 412 (T): CA 60.430 60.430 62.737 -2.307 RESID 412 (T): CB 68.450 68.450 68.660 -0.210 RESID 412 (T): H 8.020 8.020 8.436 -0.416 RESID 413 (D): N 119.010 119.010 120.933 -1.923 RESID 413 (D): C 171.650 171.650 176.543 -4.893 RESID 413 (D): CA 53.640 53.640 55.055 -1.415 RESID 413 (D): CB 39.170 39.170 41.187 -2.017 RESID 414 (K): N 116.840 116.840 117.707 -0.867 RESID 414 (K): C 169.410 169.410 174.806 -5.396 RESID 414 (K): CA 54.200 54.200 55.342 -1.141 RESID 414 (K): CB 31.610 31.610 34.679 -3.069 RESID 415 (I): N 118.470 118.470 119.328 -0.858 RESID 415 (I): C 172.080 172.080 175.058 -2.978 RESID 415 (I): CA 58.060 58.060 59.465 -1.405 RESID 415 (I): CB 38.030 38.030 40.020 -1.990 RESID 415 (I): H 8.990 8.990 8.568 0.422 RESID 416 (D): N 122.450 122.450 125.522 -3.072 RESID 416 (D): C 172.090 172.090 175.603 -3.513 RESID 416 (D): CA 56.180 56.180 56.247 -0.067 RESID 416 (D): CB 40.360 40.360 43.140 -2.780 RESID 417 (A): N 113.150 113.150 119.969 -6.819 RESID 417 (A): C 171.870 171.870 175.064 -3.194 RESID 417 (A): CA 50.320 50.320 51.646 -1.326 RESID 417 (A): CB 19.100 19.100 22.826 -3.726 RESID 417 (A): H 7.370 7.370 7.744 -0.374 RESID 418 (A): N 124.680 124.680 123.078 1.602 RESID 418 (A): C 171.250 171.250 175.385 -4.135 RESID 418 (A): CA 49.990 49.990 51.073 -1.083 RESID 418 (A): CB 21.570 21.570 20.937 0.633 RESID 418 (A): H 8.000 8.000 8.573 -0.573 RESID 419 (L): N 123.840 123.840 125.613 -1.773 RESID 419 (L): C 171.530 171.530 174.412 -2.882 RESID 419 (L): CA 52.160 52.160 53.450 -1.290 RESID 419 (L): CB 44.410 44.410 45.910 -1.500 RESID 419 (L): H 8.770 8.770 8.818 -0.048 RESID 420 (F): N 128.490 128.490 127.764 0.726 RESID 420 (F): C 171.110 171.110 174.685 -3.575 RESID 420 (F): CA 57.140 57.140 55.933 1.207 RESID 420 (F): CB 38.020 38.020 40.315 -2.295 RESID 420 (F): H 8.970 8.970 8.623 0.347 RESID 421 (W): N 134.400 134.400 131.914 2.486 RESID 421 (W): C 170.620 170.620 175.585 -4.965 RESID 421 (W): CA 54.450 54.450 56.964 -2.514 RESID 421 (W): CB 27.920 27.920 29.414 -1.494 RESID 421 (W): H 8.980 8.980 9.347 -0.367 RESID 422 (M): N 124.640 124.640 125.208 -0.568 RESID 422 (M): C 171.890 171.890 175.017 -3.127 RESID 422 (M): CA 58.440 58.440 60.173 -1.733 RESID 422 (M): CB 29.010 29.010 29.748 -0.738 RESID 422 (M): H 6.990 6.990 7.828 -0.838 RESID 424 (N): N 108.180 108.180 113.113 -4.933 RESID 424 (N): C 173.660 173.660 176.211 -2.551 RESID 424 (N): CA 50.510 50.510 52.627 -2.117 RESID 424 (N): CB 38.140 38.140 38.939 -0.799 RESID 424 (N): H 6.970 6.970 8.056 -1.086 RESID 425 (G): N 109.250 109.250 109.690 -0.440 RESID 425 (G): C 171.710 171.710 173.810 -2.100 RESID 425 (G): CA 45.650 45.650 45.815 -0.165 RESID 425 (G): H 8.190 8.190 8.565 -0.375 RESID 426 (K): N 121.410 121.410 119.512 1.898 RESID 426 (K): C 170.680 170.680 175.087 -4.407 RESID 426 (K): CA 53.910 53.910 54.265 -0.355 RESID 426 (K): CB 32.100 32.100 35.827 -3.727 RESID 427 (T): N 115.760 115.760 117.955 -2.195 RESID 427 (T): C 170.690 170.690 173.445 -2.755 RESID 427 (T): CA 60.170 60.170 61.706 -1.536 RESID 427 (T): CB 69.720 69.720 69.178 0.542 RESID 427 (T): H 7.970 7.970 8.940 -0.970 RESID 428 (Y): N 124.420 124.420 125.391 -0.971 RESID 428 (Y): C 171.450 171.450 174.517 -3.067 RESID 428 (Y): CA 54.820 54.820 55.911 -1.091 RESID 428 (Y): CB 39.570 39.570 38.764 0.806 RESID 428 (Y): H 9.400 9.400 9.360 0.040 RESID 429 (F): N 119.010 119.010 123.394 -4.384 RESID 429 (F): C 172.380 172.380 174.796 -2.416 RESID 429 (F): CA 53.640 53.640 57.581 -3.941 RESID 429 (F): CB 40.240 40.240 39.964 0.276 RESID 429 (F): H 8.550 8.550 9.068 -0.518 RESID 430 (F): N 122.000 122.000 124.385 -2.385 RESID 430 (F): C 172.420 172.420 174.292 -1.872 RESID 430 (F): CA 56.280 56.280 57.263 -0.983 RESID 430 (F): CB 39.400 39.400 40.870 -1.470 RESID 430 (F): H 9.260 9.260 9.456 -0.196 RESID 431 (R): N 123.290 123.290 124.324 -1.034 RESID 431 (R): C 173.080 173.080 176.636 -3.556 RESID 431 (R): CA 53.920 53.920 54.384 -0.464 RESID 431 (R): CB 30.370 30.370 31.488 -1.118 RESID 432 (G): N 121.860 121.860 118.032 3.828 RESID 432 (G): C 171.980 171.980 173.993 -2.013 RESID 432 (G): CA 46.490 46.490 46.732 -0.242 RESID 432 (G): H 9.930 9.930 9.907 0.023 RESID 433 (N): N 127.000 127.000 122.991 4.009 RESID 433 (N): C 172.050 172.050 174.552 -2.502 RESID 433 (N): CA 50.730 50.730 52.780 -2.050 RESID 433 (N): CB 36.350 36.350 39.046 -2.696 RESID 433 (N): H 8.440 8.440 8.607 -0.167 RESID 434 (K): N 119.690 119.690 121.042 -1.352 RESID 434 (K): C 172.350 172.350 174.246 -1.896 RESID 434 (K): CA 53.660 53.660 55.203 -1.543 RESID 434 (K): CB 36.440 36.440 36.162 0.278 RESID 435 (Y): N 116.080 116.080 120.510 -4.430 RESID 435 (Y): C 169.690 169.690 173.715 -4.025 RESID 435 (Y): CA 54.850 54.850 55.405 -0.555 RESID 435 (Y): CB 41.040 41.040 41.615 -0.575 RESID 435 (Y): H 8.840 8.840 9.204 -0.364 RESID 436 (Y): N 118.380 118.380 121.331 -2.951 RESID 436 (Y): C 170.720 170.720 174.735 -4.015 RESID 436 (Y): CA 56.300 56.300 56.398 -0.098 RESID 436 (Y): CB 39.600 39.600 41.370 -1.770 RESID 436 (Y): H 9.200 9.200 9.651 -0.451 RESID 437 (R): N 124.500 124.500 126.143 -1.643 RESID 437 (R): C 169.600 169.600 174.790 -5.190 RESID 437 (R): CA 54.200 54.200 54.751 -0.551 RESID 437 (R): CB 29.870 29.870 30.075 -0.205 RESID 438 (F): N 130.100 130.100 127.977 2.123 RESID 438 (F): C 169.500 169.500 172.856 -3.356 RESID 438 (F): CA 56.250 56.250 56.597 -0.347 RESID 438 (F): CB 41.900 41.900 42.055 -0.155 RESID 438 (F): H 9.480 9.480 9.270 0.210 RESID 439 (N): N 125.960 125.960 124.663 1.297 RESID 439 (N): C 172.650 172.650 175.005 -2.355 RESID 439 (N): CA 50.680 50.680 50.570 0.110 RESID 439 (N): CB 37.910 37.910 39.967 -2.057 RESID 439 (N): H 7.610 7.610 7.729 -0.119 RESID 440 (E): N 125.770 125.770 125.163 0.607 RESID 440 (E): C 175.540 175.540 178.453 -2.913 RESID 440 (E): CA 57.760 57.760 60.118 -2.358 RESID 440 (E): CB 28.320 28.320 29.698 -1.378 RESID 441 (E): N 119.290 119.290 119.107 0.183 RESID 441 (E): C 175.520 175.520 177.895 -2.375 RESID 441 (E): CA 58.290 58.290 58.599 -0.309 RESID 441 (E): CB 27.540 27.540 29.200 -1.660 RESID 442 (L): N 117.230 117.230 116.006 1.224 RESID 442 (L): C 173.760 173.760 176.728 -2.968 RESID 442 (L): CA 53.190 53.190 54.416 -1.226 RESID 442 (L): CB 40.410 40.410 42.621 -2.211 RESID 442 (L): H 7.240 7.240 7.256 -0.016 RESID 443 (R): N 115.940 115.940 115.328 0.612 RESID 443 (R): C 172.310 172.310 174.959 -2.649 RESID 443 (R): CA 55.520 55.520 56.957 -1.437 RESID 443 (R): CB 24.640 24.640 27.976 -3.336 RESID 444 (A): N 118.710 118.710 118.190 0.520 RESID 444 (A): C 173.970 173.970 175.590 -1.620 RESID 444 (A): CA 50.190 50.190 51.452 -1.262 RESID 444 (A): CB 20.880 20.880 22.788 -1.909 RESID 444 (A): H 6.940 6.940 7.195 -0.255 RESID 445 (V): N 124.050 124.050 119.579 4.471 RESID 445 (V): C 172.770 172.770 176.150 -3.380 RESID 445 (V): CA 61.800 61.800 62.107 -0.307 RESID 445 (V): CB 31.490 31.490 32.066 -0.576 RESID 445 (V): H 8.190 8.190 8.329 -0.139 RESID 446 (D): N 128.650 128.650 124.705 3.945 RESID 446 (D): C 174.230 174.230 176.089 -1.859 RESID 446 (D): CA 54.170 54.170 54.967 -0.797 RESID 446 (D): CB 40.640 40.640 42.414 -1.774 RESID 447 (S): N 115.550 115.550 116.430 -0.880 RESID 447 (S): CA 59.650 59.650 59.614 0.036 RESID 447 (S): CB 62.220 62.220 63.773 -1.553 RESID 447 (S): H 8.400 8.400 8.328 0.072 RESID 448 (E): N 116.070 116.070 118.266 -2.196 RESID 448 (E): C 171.320 171.320 174.592 -3.272 RESID 448 (E): CA 56.740 56.740 57.781 -1.041 RESID 448 (E): CB 25.820 25.820 27.544 -1.724 RESID 449 (Y): N 116.070 116.070 119.074 -3.004 RESID 449 (Y): C 170.400 170.400 173.215 -2.815 RESID 449 (Y): CA 55.960 55.960 55.290 0.670 RESID 449 (Y): CB 36.930 36.930 39.482 -2.552 RESID 449 (Y): H 7.450 7.450 7.742 -0.292 RESID 451 (K): N 118.500 118.500 117.828 0.672 RESID 451 (K): C 171.490 171.490 175.215 -3.725 RESID 451 (K): CA 53.420 53.420 53.562 -0.142 RESID 451 (K): CB 35.480 35.480 35.820 -0.340 RESID 452 (N): N 120.060 120.060 119.699 0.361 RESID 452 (N): C 173.910 173.910 177.266 -3.356 RESID 452 (N): CA 52.780 52.780 53.753 -0.973 RESID 452 (N): CB 38.880 38.880 38.517 0.363 RESID 452 (N): H 8.480 8.480 8.478 0.002 RESID 453 (I): N 124.000 124.000 126.673 -2.673 RESID 453 (I): C 173.170 173.170 176.496 -3.326 RESID 453 (I): CA 63.060 63.060 62.969 0.091 RESID 453 (I): CB 38.930 38.930 38.319 0.612 RESID 453 (I): H 8.390 8.390 9.135 -0.745 RESID 454 (K): N 123.470 123.470 119.964 3.506 RESID 454 (K): C 174.400 174.400 177.320 -2.920 RESID 454 (K): CA 57.370 57.370 58.742 -1.372 RESID 454 (K): CB 30.070 30.070 32.054 -1.984 RESID 455 (V): N 118.870 118.870 117.081 1.789 RESID 455 (V): CA 64.620 64.620 64.818 -0.198 RESID 455 (V): CB 31.280 31.280 31.410 -0.130 RESID 455 (V): H 7.440 7.440 7.329 0.111 RESID 458 (G): N 113.440 113.440 113.858 -0.418 RESID 458 (G): C 171.660 171.660 174.002 -2.342 RESID 458 (G): CA 43.320 43.320 44.883 -1.563 RESID 458 (G): H 8.570 8.570 8.838 -0.268 RESID 459 (I): N 125.290 125.290 124.165 1.125 RESID 459 (I): C 171.640 171.640 174.626 -2.986 RESID 459 (I): CA 50.850 50.850 57.764 -6.914 RESID 459 (I): CB 40.940 40.940 37.082 3.858 RESID 459 (I): H 7.920 7.920 7.665 0.255 RESID 461 (E): N 112.780 112.780 122.004 -9.224 RESID 461 (E): C 173.420 173.420 176.227 -2.807 RESID 461 (E): CA 54.490 54.490 56.805 -2.315 RESID 461 (E): CB 28.310 28.310 29.972 -1.662 RESID 462 (S): N 112.080 112.080 117.018 -4.938 RESID 462 (S): C 173.440 173.440 172.198 1.242 RESID 462 (S): CA 57.140 57.140 58.660 -1.520 RESID 462 (S): CB 61.250 61.250 61.652 -0.402 RESID 462 (S): H 8.430 8.430 8.592 -0.162 RESID 464 (R): N 112.600 112.600 118.902 -6.302 RESID 464 (R): C 175.580 175.580 174.864 0.716 RESID 464 (R): CA 53.890 53.890 54.950 -1.060 RESID 464 (R): CB 30.160 30.160 32.275 -2.115 RESID 465 (G): N 107.330 107.330 106.293 1.037 RESID 465 (G): C 169.370 169.370 171.977 -2.607 RESID 465 (G): CA 44.460 44.460 45.816 -1.356 RESID 465 (G): H 7.830 7.830 7.827 0.003 RESID 466 (S): N 118.470 118.470 118.057 0.413 RESID 466 (S): C 170.800 170.800 173.196 -2.396 RESID 466 (S): CA 55.030 55.030 57.101 -2.071 RESID 466 (S): CB 63.420 63.420 64.558 -1.138 RESID 466 (S): H 9.370 9.370 8.555 0.815 RESID 467 (F): N 119.370 119.370 120.299 -0.929 RESID 467 (F): C 170.940 170.940 173.832 -2.892 RESID 467 (F): CA 54.910 54.910 56.131 -1.221 RESID 467 (F): CB 38.560 38.560 42.169 -3.609 RESID 467 (F): H 8.050 8.050 8.497 -0.447 RESID 468 (M): N 121.000 121.000 121.693 -0.693 RESID 468 (M): C 174.340 174.340 176.346 -2.006 RESID 468 (M): CA 54.890 54.890 54.347 0.543 RESID 468 (M): CB 33.420 33.420 34.110 -0.690 RESID 468 (M): H 9.290 9.290 8.673 0.617 RESID 469 (G): N 109.250 109.250 112.434 -3.184 RESID 469 (G): C 172.270 172.270 175.185 -2.915 RESID 469 (G): CA 44.080 44.080 44.312 -0.232 RESID 469 (G): H 8.890 8.890 8.818 0.072 RESID 471 (D): N 119.270 119.270 119.308 -0.038 RESID 471 (D): C 173.540 173.540 176.125 -2.585 RESID 471 (D): CA 52.330 52.330 54.049 -1.719 RESID 471 (D): CB 40.220 40.220 40.550 -0.330 RESID 473 (V): N 123.700 123.700 114.848 8.852 RESID 473 (V): C 172.150 172.150 175.298 -3.148 RESID 473 (V): CA 64.390 64.390 64.032 0.358 RESID 473 (V): CB 30.340 30.340 33.088 -2.748 RESID 473 (V): H 8.160 8.160 8.006 0.154 RESID 474 (F): N 115.610 115.610 118.876 -3.266 RESID 474 (F): C 173.070 173.070 174.247 -1.177 RESID 474 (F): CA 55.170 55.170 55.751 -0.581 RESID 474 (F): CB 41.090 41.090 39.544 1.546 RESID 474 (F): H 7.700 7.700 8.325 -0.625 RESID 475 (T): N 119.160 119.160 120.303 -1.143 RESID 475 (T): C 169.600 169.600 172.769 -3.169 RESID 475 (T): CA 61.740 61.740 61.292 0.448 RESID 475 (T): CB 69.930 69.930 70.674 -0.744 RESID 475 (T): H 9.230 9.230 9.114 0.116 RESID 476 (Y): N 124.650 124.650 123.176 1.474 RESID 476 (Y): C 171.710 171.710 174.534 -2.824 RESID 476 (Y): CA 55.920 55.920 55.362 0.558 RESID 476 (Y): CB 39.570 39.570 40.454 -0.884 RESID 476 (Y): H 9.090 9.090 9.036 0.054 RESID 477 (F): N 116.510 116.510 121.730 -5.220 RESID 477 (F): C 172.140 172.140 174.337 -2.197 RESID 477 (F): CA 55.440 55.440 56.616 -1.176 RESID 477 (F): CB 41.910 41.910 42.924 -1.014 RESID 477 (F): H 8.560 8.560 9.471 -0.911 RESID 478 (Y): N 121.900 121.900 125.543 -3.643 RESID 478 (Y): C 171.560 171.560 173.567 -2.007 RESID 478 (Y): CA 55.640 55.640 56.912 -1.272 RESID 478 (Y): CB 41.640 41.640 42.435 -0.795 RESID 478 (Y): H 8.900 8.900 9.375 -0.475 RESID 479 (K): N 127.120 127.120 128.154 -1.034 RESID 479 (K): C 174.000 174.000 175.404 -1.404 RESID 479 (K): CA 57.780 57.780 56.047 1.733 RESID 479 (K): CB 34.960 34.960 34.849 0.111 RESID 482 (K): N 123.810 123.810 118.146 5.664 RESID 482 (K): C 170.590 170.590 174.837 -4.247 RESID 482 (K): CA 54.310 54.310 54.981 -0.671 RESID 482 (K): CB 35.710 35.710 35.299 0.411 RESID 483 (Y): N 113.720 113.720 117.678 -3.958 RESID 483 (Y): C 169.810 169.810 173.590 -3.780 RESID 483 (Y): CA 54.790 54.790 55.289 -0.499 RESID 483 (Y): CB 41.920 41.920 41.573 0.347 RESID 483 (Y): H 8.390 8.390 8.703 -0.313 RESID 484 (W): N 120.770 120.770 123.026 -2.256 RESID 484 (W): C 170.690 170.690 175.361 -4.671 RESID 484 (W): CA 57.990 57.990 56.211 1.779 RESID 484 (W): CB 33.890 33.890 33.439 0.451 RESID 484 (W): H 9.390 9.390 9.630 -0.240 RESID 486 (F): N 130.520 130.520 128.051 2.469 RESID 486 (F): C 170.400 170.400 173.189 -2.789 RESID 486 (F): CA 57.120 57.120 56.524 0.596 RESID 486 (F): CB 40.990 40.990 41.044 -0.054 RESID 486 (F): H 9.770 9.770 9.457 0.313 RESID 487 (N): N 127.350 127.350 126.601 0.749 RESID 487 (N): C 171.720 171.720 175.719 -3.999 RESID 487 (N): CA 51.960 51.960 52.153 -0.193 RESID 487 (N): CB 38.330 38.330 39.485 -1.155 RESID 487 (N): H 7.990 7.990 7.826 0.164 RESID 488 (N): N 125.310 125.310 125.428 -0.118 RESID 488 (N): C 172.670 172.670 176.529 -3.859 RESID 488 (N): CA 54.580 54.580 55.349 -0.769 RESID 488 (N): CB 37.510 37.510 38.239 -0.729 RESID 488 (N): H 8.790 8.790 9.112 -0.322 RESID 489 (Q): N 118.250 118.250 117.616 0.634 RESID 489 (Q): C 174.930 174.930 176.683 -1.753 RESID 489 (Q): CA 56.590 56.590 57.187 -0.597 RESID 489 (Q): CB 26.950 26.950 29.061 -2.111 RESID 489 (Q): H 8.350 8.350 8.470 -0.120 RESID 490 (K): N 117.080 117.080 117.042 0.038 RESID 490 (K): C 172.560 172.560 176.566 -4.006 RESID 490 (K): CA 55.200 55.200 55.868 -0.668 RESID 490 (K): CB 32.190 32.190 33.975 -1.785 RESID 491 (L): N 116.330 116.330 119.814 -3.484 RESID 491 (L): C 172.100 172.100 174.532 -2.432 RESID 491 (L): CA 54.410 54.410 55.847 -1.437 RESID 491 (L): CB 36.110 36.110 40.739 -4.629 RESID 491 (L): H 7.720 7.720 8.255 -0.535 RESID 492 (K): N 112.210 112.210 116.784 -4.574 RESID 492 (K): C 174.000 174.000 174.841 -0.841 RESID 492 (K): CA 53.920 53.920 54.852 -0.932 RESID 492 (K): CB 35.050 35.050 36.509 -1.459 RESID 493 (V): N 124.290 124.290 124.784 -0.494 RESID 493 (V): C 172.770 172.770 176.226 -3.456 RESID 493 (V): CA 62.620 62.620 62.693 -0.073 RESID 493 (V): CB 31.040 31.040 31.436 -0.395 RESID 493 (V): H 8.140 8.140 8.514 -0.374 RESID 494 (E): N 127.400 127.400 128.028 -0.628 RESID 494 (E): C 171.240 171.240 175.134 -3.894 RESID 494 (E): CA 53.900 53.900 55.003 -1.103 RESID 494 (E): CB 29.460 29.460 29.485 -0.025 RESID 496 (G): N 110.170 110.170 108.763 1.407 RESID 496 (G): C 170.340 170.340 172.845 -2.505 RESID 496 (G): CA 43.790 43.790 44.922 -1.132 RESID 496 (G): H 8.380 8.380 8.645 -0.265 RESID 497 (Y): N 116.700 116.700 119.613 -2.913 RESID 497 (Y): C 170.680 170.680 174.226 -3.546 RESID 497 (Y): CA 55.880 55.880 54.638 1.242 RESID 497 (Y): CB 37.070 37.070 39.294 -2.224 RESID 497 (Y): H 7.100 7.100 7.701 -0.601 RESID 499 (K): N 118.550 118.550 118.607 -0.057 RESID 499 (K): C 172.160 172.160 175.727 -3.567 RESID 499 (K): CA 53.450 53.450 54.462 -1.012 RESID 499 (K): CB 35.360 35.360 36.008 -0.648 RESID 501 (A): N 132.310 132.310 130.125 2.185 RESID 501 (A): C 176.620 176.620 179.234 -2.614 RESID 501 (A): CA 52.770 52.770 54.978 -2.208 RESID 501 (A): CB 16.730 16.730 18.950 -2.220 RESID 501 (A): H 8.910 8.910 9.193 -0.283 RESID 502 (L): N 116.370 116.370 119.323 -2.953 RESID 502 (L): C 174.590 174.590 178.561 -3.971 RESID 502 (L): CA 56.520 56.520 58.222 -1.702 RESID 502 (L): CB 38.500 38.500 41.694 -3.193 RESID 502 (L): H 7.090 7.090 8.197 -1.107 RESID 503 (R): N 117.390 117.390 118.442 -1.052 RESID 503 (R): C 175.440 175.440 177.218 -1.778 RESID 503 (R): CA 56.350 56.350 58.627 -2.277 RESID 503 (R): CB 29.270 29.270 29.838 -0.568 RESID 504 (D): N 115.000 115.000 117.683 -2.683 RESID 504 (D): C 174.190 174.190 176.782 -2.592 RESID 504 (D): CA 55.030 55.030 56.479 -1.449 RESID 504 (D): CB 38.490 38.490 42.258 -3.768 RESID 505 (W): N 116.270 116.270 119.769 -3.499 RESID 505 (W): C 174.200 174.200 176.743 -2.543 RESID 505 (W): CA 53.970 53.970 57.524 -3.554 RESID 505 (W): CB 29.670 29.670 30.723 -1.053 RESID 505 (W): H 7.620 7.620 7.946 -0.326 RESID 506 (M): N 109.460 109.460 113.588 -4.128 RESID 506 (M): C 172.980 172.980 177.716 -4.736 RESID 506 (M): CA 52.640 52.640 55.775 -3.135 RESID 506 (M): CB 29.630 29.630 32.961 -3.330 RESID 506 (M): H 6.430 6.430 7.972 -1.542 RESID 507 (G): N 106.190 106.190 104.232 1.958 RESID 507 (G): C 173.360 173.360 174.675 -1.315 RESID 507 (G): CA 45.630 45.630 45.100 0.530 RESID 507 (G): H 7.870 7.870 7.716 0.154 RESID 508 (C): N 119.500 119.500 121.140 -1.640 RESID 508 (C): C 170.150 170.150 172.856 -2.706 RESID 508 (C): CA 53.990 53.990 56.535 -2.545 RESID 508 (C): CB 39.270 39.270 26.901 12.369 RESID 508 (C): H 7.790 7.790 8.175 -0.385 N HA C CA CB H RESID 320 (D): -0.809 ----- -1.577 -1.565 -2.544 ----- RESID 321 (G): -4.273 ----- -2.630 -0.098 ----- 0.041 RESID 322 (N): -0.851 ----- -2.930 -1.377 -3.355 1.307 RESID 323 (F): -5.015 ----- -1.902 -2.162 -3.511 -1.998 RESID 324 (D): 2.821 ----- -2.657 0.173 -1.499 ----- RESID 325 (T): -5.200 ----- -3.522 -1.499 -5.879 -0.288 RESID 326 (V): -0.978 ----- -3.304 -0.356 0.568 -0.681 RESID 327 (A): -1.145 ----- -2.719 -1.340 -0.513 0.672 RESID 328 (M): 1.664 ----- -2.534 -2.476 ----- -0.849 RESID 329 (L): -0.118 ----- -3.788 -1.651 -4.269 -0.395 RESID 330 (R): 3.918 ----- -1.875 -2.298 ----- ----- RESID 331 (G): 1.469 ----- -3.631 -0.109 ----- -0.037 RESID 332 (E): -0.955 ----- -4.040 -1.677 0.910 ----- RESID 333 (M): -1.224 ----- -2.831 -0.543 -0.859 -0.445 RESID 334 (F): 0.030 ----- -2.795 -1.194 2.022 0.246 RESID 335 (V): -1.010 ----- -2.662 -1.104 1.251 -0.344 RESID 336 (F): -4.105 ----- -0.708 -0.350 -0.811 -0.712 RESID 337 (K): 0.771 ----- -5.395 1.050 0.578 ----- RESID 338 (E): 6.113 ----- -1.987 -1.609 -3.316 ----- RESID 339 (R): 5.326 ----- -3.125 -0.057 -2.793 ----- RESID 340 (W): 2.806 ----- -2.986 -0.029 -1.750 0.303 RESID 341 (F): -0.409 ----- -3.097 -0.448 -0.329 0.576 RESID 342 (W): -3.910 ----- -3.302 0.201 -0.465 0.417 RESID 344 (V): -2.137 ----- -3.523 -1.677 1.458 -0.280 RESID 345 (R): -4.014 ----- -2.617 0.851 2.078 ----- RESID 346 (N): 0.323 ----- ----- -0.221 ----- 0.473 RESID 347 (N): -0.446 ----- -2.530 -2.709 -1.649 0.072 RESID 348 (Q): -0.967 ----- -2.089 -1.526 -1.704 -0.651 RESID 349 (V): 0.411 ----- -1.866 -0.349 -0.860 -0.144 RESID 350 (M): 0.754 ----- -3.609 -0.554 -1.225 -0.894 RESID 351 (D): -0.312 ----- -2.713 0.206 -1.659 ----- RESID 352 (G): 2.782 ----- -4.055 -1.365 ----- -0.239 RESID 353 (Y): -5.640 ----- -3.964 0.971 -1.354 -0.462 RESID 355 (M): -3.508 ----- -4.040 -0.416 -1.110 0.514 RESID 357 (I): 3.203 ----- -2.049 -0.622 1.056 0.274 RESID 358 (G): -0.634 ----- -3.041 -1.608 ----- -0.016 RESID 359 (Q): -1.116 ----- -3.739 -1.946 -1.291 -0.516 RESID 362 (R): -1.313 ----- -2.495 0.930 -1.152 ----- RESID 363 (G): 0.569 ----- -0.456 -1.272 ----- 0.362 RESID 364 (L): -1.988 ----- ----- 3.830 -2.698 -0.034 RESID 366 (A): -7.155 ----- -2.197 -1.993 -0.756 -1.045 RESID 367 (S): -1.961 ----- -0.116 -2.481 -2.396 -0.446 RESID 368 (I): -1.830 ----- -2.089 1.625 -1.994 -0.275 RESID 369 (N): -4.138 ----- ----- -0.947 -1.271 0.255 RESID 370 (T): -2.498 ----- -4.167 -0.341 -5.164 -0.466 RESID 371 (A): 2.524 ----- -1.972 -2.181 1.100 0.309 RESID 372 (Y): -1.389 ----- -5.142 -0.952 -1.691 0.227 RESID 373 (E): 0.227 ----- -3.700 -1.327 -1.088 ----- RESID 374 (R): -2.175 ----- -2.450 -0.901 -1.829 ----- RESID 375 (K): 2.098 ----- -3.607 -0.438 -1.938 ----- RESID 376 (D): -1.033 ----- -2.738 -1.929 -2.254 ----- RESID 377 (G): 1.386 ----- -2.323 -0.945 ----- 0.678 RESID 378 (K): -2.819 ----- -3.261 -0.637 -3.035 ----- RESID 379 (F): -1.068 ----- -3.138 -4.759 -0.497 -0.159 RESID 380 (V): -0.163 ----- -3.090 -1.885 -0.553 -0.029 RESID 381 (F): -4.912 ----- -2.072 -1.047 1.173 -0.760 RESID 382 (F): -3.237 ----- -0.758 -1.011 -2.427 -0.745 RESID 383 (K): -2.187 ----- -3.419 0.859 -0.988 ----- RESID 384 (G): 2.747 ----- -2.912 -0.761 ----- -0.715 RESID 385 (D): 0.614 ----- -2.579 -1.117 -3.571 ----- RESID 386 (K): -1.446 ----- -2.755 -1.226 1.168 ----- RESID 387 (H): -4.411 ----- -4.071 -0.746 -1.674 -0.718 RESID 388 (W): -0.036 ----- -3.934 2.012 1.410 -0.087 RESID 389 (V): ----- ----- ----- -0.968 -0.397 ----- RESID 391 (D): -3.340 ----- -2.630 -1.673 -1.841 ----- RESID 392 (E): -0.447 ----- ----- -0.830 ----- ----- RESID 394 (S): 1.905 ----- -1.716 -0.580 -3.296 0.146 RESID 395 (L): 10.328 ----- -2.288 0.116 -3.036 0.086 RESID 396 (E): 4.339 ----- -3.297 -0.645 -0.867 ----- RESID 398 (G): 0.165 ----- ----- -1.039 ----- -0.211 RESID 399 (Y): -3.094 ----- -3.651 0.930 -2.776 -0.350 RESID 401 (K): -0.848 ----- -1.624 -1.266 0.230 ----- RESID 402 (H): 6.609 ----- -1.614 -1.119 -1.164 0.625 RESID 403 (I): 1.308 ----- -1.974 -0.355 -1.531 0.175 RESID 405 (E): -1.972 ----- -2.068 -2.176 -2.288 ----- RESID 406 (L): 2.244 ----- -2.789 0.484 -2.625 0.285 RESID 407 (G): -3.013 ----- -3.503 -1.546 ----- -0.668 RESID 408 (R): -0.971 ----- -2.437 -0.093 -1.169 ----- RESID 409 (G): -1.730 ----- -2.494 -0.437 ----- -0.313 RESID 410 (L): -1.088 ----- -3.286 -0.038 -2.996 -0.116 RESID 412 (T): -7.236 ----- -3.572 -2.307 -0.210 -0.416 RESID 413 (D): -1.923 ----- -4.893 -1.415 -2.017 ----- RESID 414 (K): -0.867 ----- -5.396 -1.141 -3.069 ----- RESID 415 (I): -0.858 ----- -2.978 -1.405 -1.990 0.422 RESID 416 (D): -3.072 ----- -3.513 -0.067 -2.780 ----- RESID 417 (A): -6.819 ----- -3.194 -1.326 -3.726 -0.374 RESID 418 (A): 1.602 ----- -4.135 -1.083 0.633 -0.573 RESID 419 (L): -1.773 ----- -2.882 -1.290 -1.500 -0.048 RESID 420 (F): 0.726 ----- -3.575 1.207 -2.295 0.347 RESID 421 (W): 2.486 ----- -4.965 -2.514 -1.494 -0.367 RESID 422 (M): -0.568 ----- -3.127 -1.733 -0.738 -0.838 RESID 424 (N): -4.933 ----- -2.551 -2.117 -0.799 -1.086 RESID 425 (G): -0.440 ----- -2.100 -0.165 ----- -0.375 RESID 426 (K): 1.898 ----- -4.407 -0.355 -3.727 ----- RESID 427 (T): -2.195 ----- -2.755 -1.536 0.542 -0.970 RESID 428 (Y): -0.971 ----- -3.067 -1.091 0.806 0.040 RESID 429 (F): -4.384 ----- -2.416 -3.941 0.276 -0.518 RESID 430 (F): -2.385 ----- -1.872 -0.983 -1.470 -0.196 RESID 431 (R): -1.034 ----- -3.556 -0.464 -1.118 ----- RESID 432 (G): 3.828 ----- -2.013 -0.242 ----- 0.023 RESID 433 (N): 4.009 ----- -2.502 -2.050 -2.696 -0.167 RESID 434 (K): -1.352 ----- -1.896 -1.543 0.278 ----- RESID 435 (Y): -4.430 ----- -4.025 -0.555 -0.575 -0.364 RESID 436 (Y): -2.951 ----- -4.015 -0.098 -1.770 -0.451 RESID 437 (R): -1.643 ----- -5.190 -0.551 -0.205 ----- RESID 438 (F): 2.123 ----- -3.356 -0.347 -0.155 0.210 RESID 439 (N): 1.297 ----- -2.355 0.110 -2.057 -0.119 RESID 440 (E): 0.607 ----- -2.913 -2.358 -1.378 ----- RESID 441 (E): 0.183 ----- -2.375 -0.309 -1.660 ----- RESID 442 (L): 1.224 ----- -2.968 -1.226 -2.211 -0.016 RESID 443 (R): 0.612 ----- -2.649 -1.437 -3.336 ----- RESID 444 (A): 0.520 ----- -1.620 -1.262 -1.909 -0.255 RESID 445 (V): 4.471 ----- -3.380 -0.307 -0.576 -0.139 RESID 446 (D): 3.945 ----- -1.859 -0.797 -1.774 ----- RESID 447 (S): -0.880 ----- ----- 0.036 -1.553 0.072 RESID 448 (E): -2.196 ----- -3.272 -1.041 -1.724 ----- RESID 449 (Y): -3.004 ----- -2.815 0.670 -2.552 -0.292 RESID 451 (K): 0.672 ----- -3.725 -0.142 -0.340 ----- RESID 452 (N): 0.361 ----- -3.356 -0.973 0.363 0.002 RESID 453 (I): -2.673 ----- -3.326 0.091 0.612 -0.745 RESID 454 (K): 3.506 ----- -2.920 -1.372 -1.984 ----- RESID 455 (V): 1.789 ----- ----- -0.198 -0.130 0.111 RESID 458 (G): -0.418 ----- -2.342 -1.563 ----- -0.268 RESID 459 (I): 1.125 ----- -2.986 -6.914 3.858 0.255 RESID 461 (E): -9.224 ----- -2.807 -2.315 -1.662 ----- RESID 462 (S): -4.938 ----- 1.242 -1.520 -0.402 -0.162 RESID 464 (R): -6.302 ----- 0.716 -1.060 -2.115 ----- RESID 465 (G): 1.037 ----- -2.607 -1.356 ----- 0.003 RESID 466 (S): 0.413 ----- -2.396 -2.071 -1.138 0.815 RESID 467 (F): -0.929 ----- -2.892 -1.221 -3.609 -0.447 RESID 468 (M): -0.693 ----- -2.006 0.543 -0.690 0.617 RESID 469 (G): -3.184 ----- -2.915 -0.232 ----- 0.072 RESID 471 (D): -0.038 ----- -2.585 -1.719 -0.330 ----- RESID 473 (V): 8.852 ----- -3.148 0.358 -2.748 0.154 RESID 474 (F): -3.266 ----- -1.177 -0.581 1.546 -0.625 RESID 475 (T): -1.143 ----- -3.169 0.448 -0.744 0.116 RESID 476 (Y): 1.474 ----- -2.824 0.558 -0.884 0.054 RESID 477 (F): -5.220 ----- -2.197 -1.176 -1.014 -0.911 RESID 478 (Y): -3.643 ----- -2.007 -1.272 -0.795 -0.475 RESID 479 (K): -1.034 ----- -1.404 1.733 0.111 ----- RESID 482 (K): 5.664 ----- -4.247 -0.671 0.411 ----- RESID 483 (Y): -3.958 ----- -3.780 -0.499 0.347 -0.313 RESID 484 (W): -2.256 ----- -4.671 1.779 0.451 -0.240 RESID 486 (F): 2.469 ----- -2.789 0.596 -0.054 0.313 RESID 487 (N): 0.749 ----- -3.999 -0.193 -1.155 0.164 RESID 488 (N): -0.118 ----- -3.859 -0.769 -0.729 -0.322 RESID 489 (Q): 0.634 ----- -1.753 -0.597 -2.111 -0.120 RESID 490 (K): 0.038 ----- -4.006 -0.668 -1.785 ----- RESID 491 (L): -3.484 ----- -2.432 -1.437 -4.629 -0.535 RESID 492 (K): -4.574 ----- -0.841 -0.932 -1.459 ----- RESID 493 (V): -0.494 ----- -3.456 -0.073 -0.395 -0.374 RESID 494 (E): -0.628 ----- -3.894 -1.103 -0.025 ----- RESID 496 (G): 1.407 ----- -2.505 -1.132 ----- -0.265 RESID 497 (Y): -2.913 ----- -3.546 1.242 -2.224 -0.601 RESID 499 (K): -0.057 ----- -3.567 -1.012 -0.648 ----- RESID 501 (A): 2.185 ----- -2.614 -2.208 -2.220 -0.283 RESID 502 (L): -2.953 ----- -3.971 -1.702 -3.193 -1.107 RESID 503 (R): -1.052 ----- -1.778 -2.277 -0.568 ----- RESID 504 (D): -2.683 ----- -2.592 -1.449 -3.768 ----- RESID 505 (W): -3.499 ----- -2.543 -3.554 -1.053 -0.326 RESID 506 (M): -4.128 ----- -4.736 -3.135 -3.330 -1.542 RESID 507 (G): 1.958 ----- -1.315 0.530 ----- 0.154 RESID 508 (C): -1.640 ----- -2.706 -2.545 12.369 -0.385 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 163 Average Difference: 0.692 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.045 ppm Count: 156 Average Difference: 2.861 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 164 Average Difference: 0.904 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 2.391 ppm Count: 143 Average Difference: 1.096 +/- 2.132 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 114 Average Difference: 0.196 +/- 0.489 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.631 -2.351 RESID 319 (C): C 172.450 172.450 175.581 -3.131 RESID 319 (C): CA 54.120 54.120 58.719 -4.599 RESID 319 (C): CB 35.790 35.790 25.782 10.008 RESID 319 (C): H 7.840 7.840 8.177 -0.337 RESID 320 (D): N 119.490 119.490 121.147 -1.657 RESID 320 (D): C 175.400 175.400 176.944 -1.544 RESID 320 (D): CA 54.340 54.340 55.694 -1.354 RESID 320 (D): CB 38.850 38.850 41.069 -2.219 RESID 321 (G): N 104.340 104.340 107.979 -3.639 RESID 321 (G): C 170.010 170.010 173.270 -3.260 RESID 321 (G): CA 44.330 44.330 44.238 0.092 RESID 321 (G): H 7.400 7.400 7.128 0.272 RESID 322 (N): N 116.480 116.480 118.014 -1.534 RESID 322 (N): C 171.640 171.640 174.168 -2.528 RESID 322 (N): CA 52.380 52.380 54.139 -1.759 RESID 322 (N): CB 34.920 34.920 38.379 -3.459 RESID 322 (N): H 9.680 9.680 8.415 1.265 RESID 323 (F): N 115.350 115.350 120.273 -4.923 RESID 323 (F): C 174.210 174.210 176.211 -2.001 RESID 323 (F): CA 55.380 55.380 57.493 -2.114 RESID 323 (F): CB 36.620 36.620 40.128 -3.508 RESID 323 (F): H 5.830 5.830 7.828 -1.998 RESID 324 (D): N 123.020 123.020 120.715 2.305 RESID 324 (D): C 173.680 173.680 176.128 -2.448 RESID 324 (D): CA 57.140 57.140 57.114 0.027 RESID 324 (D): CB 40.690 40.690 42.702 -2.011 RESID 325 (T): N 105.520 105.520 110.456 -4.936 RESID 325 (T): C 168.580 168.580 172.022 -3.442 RESID 325 (T): CA 60.900 60.900 62.589 -1.689 RESID 325 (T): CB 65.930 65.930 71.530 -5.600 RESID 325 (T): H 7.510 7.510 7.798 -0.288 RESID 326 (V): N 123.990 123.990 125.218 -1.228 RESID 326 (V): C 170.540 170.540 173.828 -3.288 RESID 326 (V): CA 60.760 60.760 60.936 -0.176 RESID 326 (V): CB 34.420 34.420 34.119 0.301 RESID 326 (V): H 7.590 7.590 8.256 -0.666 RESID 327 (A): N 127.500 127.500 128.341 -0.841 RESID 327 (A): C 171.890 171.890 174.528 -2.638 RESID 327 (A): CA 48.790 48.790 50.303 -1.513 RESID 327 (A): CB 22.630 22.630 22.987 -0.357 RESID 327 (A): H 9.320 9.320 8.684 0.636 RESID 328 (M): N 120.340 120.340 118.483 1.857 RESID 328 (M): C 172.020 172.020 174.753 -2.733 RESID 328 (M): CA 51.980 51.980 53.956 -1.976 RESID 328 (M): H 7.590 7.590 8.367 -0.777 RESID 329 (L): N 125.310 125.310 126.647 -1.337 RESID 329 (L): C 173.050 173.050 176.282 -3.232 RESID 329 (L): CA 52.430 52.430 54.053 -1.623 RESID 329 (L): CB 39.490 39.490 42.032 -2.542 RESID 329 (L): H 8.810 8.810 9.290 -0.480 RESID 330 (R): N 128.670 128.670 124.225 4.445 RESID 330 (R): C 174.170 174.170 176.547 -2.377 RESID 330 (R): CA 55.090 55.090 57.133 -2.043 RESID 331 (G): N 103.730 103.730 103.682 0.048 RESID 331 (G): C 170.600 170.600 174.279 -3.679 RESID 331 (G): CA 44.710 44.710 44.962 -0.252 RESID 331 (G): H 8.530 8.530 8.663 -0.133 RESID 332 (E): N 120.620 120.620 121.877 -1.257 RESID 332 (E): C 170.500 170.500 174.771 -4.271 RESID 332 (E): CA 53.020 53.020 54.915 -1.895 RESID 332 (E): CB 31.000 31.000 30.693 0.307 RESID 333 (M): N 123.040 123.040 123.213 -0.173 RESID 333 (M): C 171.330 171.330 174.431 -3.101 RESID 333 (M): CA 54.800 54.800 55.191 -0.391 RESID 333 (M): CB 32.080 32.080 33.587 -1.507 RESID 333 (M): H 8.110 8.110 8.544 -0.434 RESID 334 (F): N 125.980 125.980 125.499 0.481 RESID 334 (F): C 171.160 171.160 174.040 -2.880 RESID 334 (F): CA 55.140 55.140 56.702 -1.562 RESID 334 (F): CB 42.140 42.140 40.711 1.429 RESID 334 (F): H 8.960 8.960 8.933 0.027 RESID 335 (V): N 122.770 122.770 124.150 -1.380 RESID 335 (V): C 172.130 172.130 174.902 -2.772 RESID 335 (V): CA 60.110 60.110 61.153 -1.043 RESID 335 (V): CB 32.790 32.790 31.837 0.953 RESID 335 (V): H 8.600 8.600 8.906 -0.306 RESID 336 (F): N 124.470 124.470 128.776 -4.306 RESID 336 (F): C 173.710 173.710 174.576 -0.866 RESID 336 (F): CA 56.600 56.600 57.246 -0.646 RESID 336 (F): CB 40.360 40.360 41.451 -1.091 RESID 336 (F): H 8.350 8.350 9.508 -1.158 RESID 337 (K): N 124.820 124.820 123.565 1.255 RESID 337 (K): C 171.000 171.000 176.278 -5.278 RESID 337 (K): CA 56.800 56.800 56.375 0.425 RESID 337 (K): CB 35.580 35.580 35.360 0.220 RESID 338 (E): N 132.800 132.800 126.223 6.577 RESID 338 (E): C 174.450 174.450 176.127 -1.677 RESID 338 (E): CA 58.230 58.230 59.615 -1.385 RESID 338 (E): CB 25.610 25.610 28.787 -3.177 RESID 339 (R): N 123.480 123.480 119.650 3.830 RESID 339 (R): C 172.210 172.210 175.390 -3.180 RESID 339 (R): CA 55.350 55.350 55.331 0.019 RESID 339 (R): CB 28.510 28.510 31.028 -2.518 RESID 340 (W): N 123.870 123.870 121.270 2.600 RESID 340 (W): C 171.350 171.350 174.334 -2.984 RESID 340 (W): CA 56.500 56.500 56.679 -0.180 RESID 340 (W): CB 32.000 32.000 34.176 -2.176 RESID 340 (W): H 8.620 8.620 8.307 0.313 RESID 341 (F): N 115.800 115.800 116.011 -0.211 RESID 341 (F): C 169.600 169.600 173.264 -3.664 RESID 341 (F): CA 54.890 54.890 55.602 -0.712 RESID 341 (F): CB 41.490 41.490 41.828 -0.338 RESID 341 (F): H 8.970 8.970 8.716 0.254 RESID 342 (W): N 116.890 116.890 122.425 -5.535 RESID 342 (W): C 171.160 171.160 175.065 -3.905 RESID 342 (W): CA 56.050 56.050 56.336 -0.286 RESID 342 (W): CB 33.320 33.320 33.395 -0.075 RESID 342 (W): H 9.270 9.270 9.296 -0.026 RESID 344 (V): N 120.270 120.270 123.166 -2.896 RESID 344 (V): C 171.570 171.570 174.652 -3.082 RESID 344 (V): CA 58.350 58.350 60.373 -2.023 RESID 344 (V): CB 33.170 33.170 31.127 2.043 RESID 344 (V): H 7.650 7.650 7.668 -0.018 RESID 345 (R): N 123.680 123.680 127.201 -3.521 RESID 345 (R): C 173.020 173.020 175.132 -2.112 RESID 345 (R): CA 54.760 54.760 54.811 -0.051 RESID 345 (R): CB 32.120 32.120 31.731 0.389 RESID 346 (N): N 124.330 124.330 122.860 1.470 RESID 346 (N): CA 53.290 53.290 53.593 -0.302 RESID 346 (N): H 9.380 9.380 8.971 0.409 RESID 347 (N): N 112.720 112.720 113.180 -0.460 RESID 347 (N): C 170.830 170.830 173.500 -2.670 RESID 347 (N): CA 51.920 51.920 54.447 -2.527 RESID 347 (N): CB 36.400 36.400 38.199 -1.799 RESID 347 (N): H 8.750 8.750 8.601 0.149 RESID 348 (Q): N 113.940 113.940 115.601 -1.661 RESID 348 (Q): C 171.870 171.870 173.902 -2.032 RESID 348 (Q): CA 52.950 52.950 54.383 -1.433 RESID 348 (Q): CB 31.010 31.010 32.138 -1.127 RESID 348 (Q): H 7.050 7.050 7.695 -0.645 RESID 349 (V): N 124.270 124.270 122.135 2.135 RESID 349 (V): C 174.380 174.380 175.479 -1.099 RESID 349 (V): CA 62.160 62.160 61.713 0.447 RESID 349 (V): CB 30.660 30.660 31.795 -1.135 RESID 349 (V): H 8.540 8.540 8.414 0.126 RESID 350 (M): N 128.170 128.170 128.674 -0.504 RESID 350 (M): C 173.040 173.040 175.972 -2.932 RESID 350 (M): CA 55.400 55.400 55.865 -0.465 RESID 350 (M): CB 32.370 32.370 33.713 -1.343 RESID 350 (M): H 8.010 8.010 8.744 -0.734 RESID 351 (D): N 121.540 121.540 126.334 -4.794 RESID 351 (D): C 174.270 174.270 177.137 -2.867 RESID 351 (D): CA 55.060 55.060 55.805 -0.745 RESID 351 (D): CB 39.610 39.610 41.045 -1.435 RESID 352 (G): N 110.480 110.480 110.060 0.420 RESID 352 (G): C 169.810 169.810 173.698 -3.888 RESID 352 (G): CA 43.460 43.460 44.861 -1.401 RESID 352 (G): H 8.430 8.430 8.708 -0.278 RESID 353 (Y): N 116.590 116.590 121.922 -5.332 RESID 353 (Y): C 170.540 170.540 174.522 -3.982 RESID 353 (Y): CA 55.880 55.880 55.215 0.665 RESID 353 (Y): CB 36.450 36.450 38.214 -1.764 RESID 353 (Y): H 7.140 7.140 7.703 -0.563 RESID 355 (M): N 119.690 119.690 120.771 -1.081 RESID 355 (M): C 169.770 169.770 173.546 -3.776 RESID 355 (M): CA 51.790 51.790 51.814 -0.024 RESID 355 (M): CB 34.580 34.580 35.324 -0.744 RESID 355 (M): H 8.320 8.320 7.825 0.495 RESID 357 (I): N 128.410 128.410 125.255 3.155 RESID 357 (I): C 175.580 175.580 177.561 -1.981 RESID 357 (I): CA 64.980 64.980 65.575 -0.595 RESID 357 (I): CB 38.690 38.690 37.828 0.862 RESID 357 (I): H 9.000 9.000 8.696 0.304 RESID 358 (G): N 103.620 103.620 103.063 0.557 RESID 358 (G): C 172.130 172.130 174.459 -2.329 RESID 358 (G): CA 44.490 44.490 45.560 -1.070 RESID 358 (G): H 8.620 8.620 8.532 0.088 RESID 359 (Q): N 116.900 116.900 119.315 -2.415 RESID 359 (Q): C 172.420 172.420 176.721 -4.301 RESID 359 (Q): CA 55.160 55.160 57.385 -2.224 RESID 359 (Q): CB 27.940 27.940 29.304 -1.364 RESID 359 (Q): H 7.320 7.320 7.693 -0.373 RESID 362 (R): N 123.330 123.330 124.520 -1.190 RESID 362 (R): C 173.930 173.930 176.785 -2.855 RESID 362 (R): CA 58.710 58.710 58.133 0.577 RESID 362 (R): CB 28.120 28.120 29.057 -0.937 RESID 363 (G): N 113.280 113.280 112.439 0.841 RESID 363 (G): C 172.320 172.320 172.780 -0.460 RESID 363 (G): CA 43.440 43.440 44.838 -1.398 RESID 363 (G): H 8.560 8.560 8.427 0.133 RESID 364 (L): N 120.390 120.390 123.532 -3.142 RESID 364 (L): CA 55.550 55.550 51.814 3.736 RESID 364 (L): CB 39.720 39.720 42.649 -2.929 RESID 364 (L): H 7.630 7.630 7.743 -0.113 RESID 366 (A): N 112.730 112.730 119.587 -6.857 RESID 366 (A): C 174.680 174.680 177.037 -2.357 RESID 366 (A): CA 49.610 49.610 51.676 -2.066 RESID 366 (A): CB 19.060 19.060 19.705 -0.645 RESID 366 (A): H 7.000 7.000 8.035 -1.035 RESID 367 (S): N 112.050 112.050 114.774 -2.724 RESID 367 (S): C 173.030 173.030 173.352 -0.322 RESID 367 (S): CA 57.110 57.110 59.736 -2.626 RESID 367 (S): CB 59.200 59.200 61.692 -2.492 RESID 367 (S): H 8.090 8.090 8.815 -0.725 RESID 368 (I): N 114.470 114.470 116.203 -1.733 RESID 368 (I): C 172.110 172.110 174.260 -2.150 RESID 368 (I): CA 60.510 60.510 58.847 1.663 RESID 368 (I): CB 37.590 37.590 39.614 -2.024 RESID 368 (I): H 7.600 7.600 7.871 -0.271 RESID 369 (N): N 114.340 114.340 118.091 -3.751 RESID 369 (N): CA 54.010 54.010 54.933 -0.923 RESID 369 (N): CB 40.450 40.450 41.596 -1.146 RESID 369 (N): H 9.190 9.190 8.963 0.227 RESID 370 (T): N 109.290 109.290 109.952 -0.662 RESID 370 (T): C 167.900 167.900 172.136 -4.236 RESID 370 (T): CA 61.130 61.130 61.282 -0.152 RESID 370 (T): CB 67.520 67.520 72.626 -5.106 RESID 370 (T): H 7.470 7.470 7.709 -0.239 RESID 371 (A): N 126.300 126.300 124.019 2.281 RESID 371 (A): C 172.740 172.740 174.644 -1.904 RESID 371 (A): CA 49.920 49.920 51.691 -1.771 RESID 371 (A): CB 22.420 22.420 21.747 0.673 RESID 371 (A): H 8.670 8.670 8.499 0.171 RESID 372 (Y): N 117.070 117.070 117.817 -0.747 RESID 372 (Y): C 167.960 167.960 173.084 -5.124 RESID 372 (Y): CA 55.360 55.360 56.508 -1.148 RESID 372 (Y): CB 39.450 39.450 39.620 -0.170 RESID 372 (Y): H 8.850 8.850 8.186 0.664 RESID 373 (E): N 122.650 122.650 120.553 2.097 RESID 373 (E): C 172.140 172.140 175.931 -3.791 RESID 373 (E): CA 53.000 53.000 55.135 -2.135 RESID 373 (E): CB 30.020 30.020 31.339 -1.319 RESID 374 (R): N 123.910 123.910 124.628 -0.718 RESID 374 (R): C 174.590 174.590 175.605 -1.015 RESID 374 (R): CA 53.660 53.660 54.099 -0.439 RESID 374 (R): CB 29.900 29.900 31.948 -2.048 RESID 375 (K): N 121.670 121.670 119.450 2.220 RESID 375 (K): C 174.370 174.370 177.590 -3.220 RESID 375 (K): CA 58.770 58.770 58.382 0.388 RESID 375 (K): CB 30.340 30.340 32.778 -2.438 RESID 376 (D): N 114.870 114.870 118.021 -3.151 RESID 376 (D): C 174.310 174.310 177.296 -2.986 RESID 376 (D): CA 52.210 52.210 55.671 -3.461 RESID 376 (D): CB 38.190 38.190 41.681 -3.491 RESID 377 (G): N 109.050 109.050 108.017 1.033 RESID 377 (G): C 171.700 171.700 174.199 -2.499 RESID 377 (G): CA 43.560 43.560 44.500 -0.940 RESID 377 (G): H 7.920 7.920 8.324 -0.404 RESID 378 (K): N 119.440 119.440 121.364 -1.924 RESID 378 (K): C 172.100 172.100 175.655 -3.555 RESID 378 (K): CA 55.820 55.820 56.619 -0.799 RESID 378 (K): CB 30.130 30.130 33.086 -2.956 RESID 379 (F): N 119.230 119.230 118.334 0.896 RESID 379 (F): C 171.750 171.750 174.829 -3.079 RESID 379 (F): CA 51.660 51.660 56.278 -4.618 RESID 379 (F): CB 38.840 38.840 39.256 -0.416 RESID 379 (F): H 8.500 8.500 8.362 0.138 RESID 380 (V): N 123.080 123.080 121.443 1.637 RESID 380 (V): C 171.660 171.660 174.343 -2.683 RESID 380 (V): CA 59.300 59.300 60.894 -1.594 RESID 380 (V): CB 30.940 30.940 32.065 -1.125 RESID 380 (V): H 8.740 8.740 8.582 0.158 RESID 381 (F): N 122.010 122.010 125.740 -3.730 RESID 381 (F): C 172.770 172.770 174.700 -1.930 RESID 381 (F): CA 55.060 55.060 55.813 -0.753 RESID 381 (F): CB 42.870 42.870 41.511 1.359 RESID 381 (F): H 8.710 8.710 9.272 -0.562 RESID 382 (F): N 119.140 119.140 122.715 -3.575 RESID 382 (F): C 173.300 173.300 174.271 -0.971 RESID 382 (F): CA 56.280 56.280 57.315 -1.035 RESID 382 (F): CB 40.680 40.680 43.158 -2.478 RESID 382 (F): H 8.780 8.780 9.528 -0.748 RESID 383 (K): N 121.980 121.980 123.813 -1.833 RESID 383 (K): C 173.400 173.400 176.774 -3.374 RESID 383 (K): CA 56.600 56.600 55.882 0.718 RESID 383 (K): CB 33.860 33.860 34.481 -0.621 RESID 384 (G): N 121.230 121.230 118.298 2.932 RESID 384 (G): C 170.470 170.470 173.537 -3.067 RESID 384 (G): CA 46.330 46.330 46.998 -0.668 RESID 384 (G): H 9.090 9.090 9.951 -0.861 RESID 385 (D): N 123.940 123.940 123.874 0.066 RESID 385 (D): C 172.720 172.720 175.773 -3.053 RESID 385 (D): CA 52.120 52.120 53.859 -1.740 RESID 385 (D): CB 37.900 37.900 41.564 -3.664 RESID 386 (K): N 118.020 118.020 119.688 -1.668 RESID 386 (K): C 172.130 172.130 174.905 -2.775 RESID 386 (K): CA 53.240 53.240 54.697 -1.457 RESID 386 (K): CB 36.030 36.030 34.442 1.588 RESID 387 (H): N 112.460 112.460 117.256 -4.796 RESID 387 (H): C 169.230 169.230 173.024 -3.794 RESID 387 (H): CA 53.270 53.270 54.214 -0.944 RESID 387 (H): CB 30.880 30.880 32.149 -1.269 RESID 387 (H): H 8.180 8.180 8.277 -0.097 RESID 388 (W): N 121.170 121.170 122.045 -0.875 RESID 388 (W): C 170.610 170.610 174.521 -3.911 RESID 388 (W): CA 58.100 58.100 55.989 2.111 RESID 388 (W): CB 34.210 34.210 32.897 1.313 RESID 388 (W): H 9.160 9.160 9.271 -0.111 RESID 389 (V): CA 59.630 59.630 60.534 -0.904 RESID 389 (V): CB 31.780 31.780 32.587 -0.808 RESID 391 (D): N 121.310 121.310 125.376 -4.066 RESID 391 (D): C 173.460 173.460 176.258 -2.798 RESID 391 (D): CA 51.080 51.080 53.355 -2.275 RESID 391 (D): CB 39.890 39.890 41.069 -1.179 RESID 392 (E): N 124.540 124.540 124.825 -0.285 RESID 392 (E): CA 58.220 58.220 59.298 -1.078 RESID 394 (S): N 116.210 116.210 115.515 0.695 RESID 394 (S): C 170.920 170.920 173.044 -2.124 RESID 394 (S): CA 56.680 56.680 57.166 -0.486 RESID 394 (S): CB 62.780 62.780 65.216 -2.436 RESID 394 (S): H 8.210 8.210 8.032 0.178 RESID 395 (L): N 133.510 133.510 123.807 9.703 RESID 395 (L): C 173.970 173.970 176.060 -2.090 RESID 395 (L): CA 54.170 54.170 54.031 0.139 RESID 395 (L): CB 39.540 39.540 42.756 -3.216 RESID 395 (L): H 8.640 8.640 8.511 0.129 RESID 396 (E): N 130.330 130.330 127.337 2.993 RESID 396 (E): C 171.360 171.360 174.799 -3.439 RESID 396 (E): CA 54.100 54.100 54.737 -0.637 RESID 396 (E): CB 28.120 28.120 29.247 -1.127 RESID 398 (G): N 109.700 109.700 109.311 0.389 RESID 398 (G): CA 44.040 44.040 44.761 -0.721 RESID 398 (G): H 8.540 8.540 8.649 -0.109 RESID 399 (Y): N 117.160 117.160 121.768 -4.608 RESID 399 (Y): C 170.500 170.500 174.343 -3.843 RESID 399 (Y): CA 55.970 55.970 55.383 0.587 RESID 399 (Y): CB 36.750 36.750 38.462 -1.712 RESID 399 (Y): H 7.290 7.290 7.531 -0.241 RESID 401 (K): N 116.010 116.010 118.156 -2.146 RESID 401 (K): C 173.160 173.160 175.524 -2.364 RESID 401 (K): CA 53.050 53.050 54.312 -1.262 RESID 401 (K): CB 36.600 36.600 36.455 0.145 RESID 402 (H): N 125.670 125.670 118.661 7.009 RESID 402 (H): C 175.960 175.960 177.228 -1.268 RESID 402 (H): CA 56.810 56.810 57.831 -1.021 RESID 402 (H): CB 29.700 29.700 30.303 -0.603 RESID 402 (H): H 9.090 9.090 8.700 0.390 RESID 403 (I): N 125.460 125.460 122.670 2.790 RESID 403 (I): C 175.500 175.500 177.223 -1.723 RESID 403 (I): CA 64.820 64.820 65.404 -0.584 RESID 403 (I): CB 36.370 36.370 37.694 -1.324 RESID 403 (I): H 8.360 8.360 8.148 0.212 RESID 405 (E): N 115.940 115.940 117.751 -1.811 RESID 405 (E): C 175.530 175.530 177.206 -1.676 RESID 405 (E): CA 55.550 55.550 57.172 -1.622 RESID 405 (E): CB 27.770 27.770 30.360 -2.590 RESID 406 (L): N 122.370 122.370 120.214 2.156 RESID 406 (L): C 173.990 173.990 176.617 -2.627 RESID 406 (L): CA 56.460 56.460 55.679 0.781 RESID 406 (L): CB 40.450 40.450 43.431 -2.981 RESID 406 (L): H 7.790 7.790 7.432 0.358 RESID 407 (G): N 100.420 100.420 104.175 -3.755 RESID 407 (G): C 168.370 168.370 171.970 -3.600 RESID 407 (G): CA 43.710 43.710 45.380 -1.670 RESID 407 (G): H 6.570 6.570 7.258 -0.688 RESID 408 (R): N 119.880 119.880 122.496 -2.616 RESID 408 (R): C 174.320 174.320 176.755 -2.435 RESID 408 (R): CA 55.360 55.360 56.303 -0.943 RESID 408 (R): CB 30.230 30.230 30.607 -0.377 RESID 409 (G): N 110.180 110.180 113.387 -3.207 RESID 409 (G): C 171.480 171.480 174.304 -2.824 RESID 409 (G): CA 44.660 44.660 44.767 -0.107 RESID 409 (G): H 8.470 8.470 8.691 -0.221 RESID 410 (L): N 120.260 120.260 122.150 -1.890 RESID 410 (L): C 171.460 171.460 174.817 -3.357 RESID 410 (L): CA 51.350 51.350 52.338 -0.988 RESID 410 (L): CB 39.050 39.050 41.840 -2.790 RESID 410 (L): H 7.370 7.370 7.338 0.032 RESID 412 (T): N 107.350 107.350 113.555 -6.205 RESID 412 (T): C 171.370 171.370 175.335 -3.965 RESID 412 (T): CA 60.430 60.430 62.976 -2.546 RESID 412 (T): CB 68.450 68.450 68.715 -0.265 RESID 412 (T): H 8.020 8.020 8.538 -0.518 RESID 413 (D): N 119.010 119.010 121.640 -2.630 RESID 413 (D): C 171.650 171.650 176.298 -4.648 RESID 413 (D): CA 53.640 53.640 55.295 -1.655 RESID 413 (D): CB 39.170 39.170 40.970 -1.800 RESID 414 (K): N 116.840 116.840 116.933 -0.093 RESID 414 (K): C 169.410 169.410 174.558 -5.148 RESID 414 (K): CA 54.200 54.200 55.548 -1.348 RESID 414 (K): CB 31.610 31.610 34.895 -3.285 RESID 415 (I): N 118.470 118.470 119.388 -0.918 RESID 415 (I): C 172.080 172.080 174.990 -2.910 RESID 415 (I): CA 58.060 58.060 59.523 -1.462 RESID 415 (I): CB 38.030 38.030 39.868 -1.839 RESID 415 (I): H 8.990 8.990 8.558 0.432 RESID 416 (D): N 122.450 122.450 125.563 -3.113 RESID 416 (D): C 172.090 172.090 175.661 -3.571 RESID 416 (D): CA 56.180 56.180 56.227 -0.048 RESID 416 (D): CB 40.360 40.360 43.409 -3.049 RESID 417 (A): N 113.150 113.150 119.849 -6.699 RESID 417 (A): C 171.870 171.870 174.988 -3.118 RESID 417 (A): CA 50.320 50.320 51.829 -1.509 RESID 417 (A): CB 19.100 19.100 22.714 -3.614 RESID 417 (A): H 7.370 7.370 7.797 -0.427 RESID 418 (A): N 124.680 124.680 121.249 3.431 RESID 418 (A): C 171.250 171.250 174.887 -3.637 RESID 418 (A): CA 49.990 49.990 51.281 -1.291 RESID 418 (A): CB 21.570 21.570 21.372 0.198 RESID 418 (A): H 8.000 8.000 8.343 -0.343 RESID 419 (L): N 123.840 123.840 123.680 0.160 RESID 419 (L): C 171.530 171.530 174.312 -2.782 RESID 419 (L): CA 52.160 52.160 53.769 -1.609 RESID 419 (L): CB 44.410 44.410 46.140 -1.730 RESID 419 (L): H 8.770 8.770 8.915 -0.145 RESID 420 (F): N 128.490 128.490 127.771 0.719 RESID 420 (F): C 171.110 171.110 174.675 -3.565 RESID 420 (F): CA 57.140 57.140 55.980 1.160 RESID 420 (F): CB 38.020 38.020 40.371 -2.351 RESID 420 (F): H 8.970 8.970 8.591 0.379 RESID 421 (W): N 134.400 134.400 131.988 2.412 RESID 421 (W): C 170.620 170.620 175.471 -4.851 RESID 421 (W): CA 54.450 54.450 56.965 -2.515 RESID 421 (W): CB 27.920 27.920 29.391 -1.471 RESID 421 (W): H 8.980 8.980 9.310 -0.330 RESID 422 (M): N 124.640 124.640 124.659 -0.019 RESID 422 (M): C 171.890 171.890 175.358 -3.468 RESID 422 (M): CA 58.440 58.440 60.457 -2.017 RESID 422 (M): CB 29.010 29.010 29.755 -0.745 RESID 422 (M): H 6.990 6.990 7.796 -0.806 RESID 424 (N): N 108.180 108.180 113.177 -4.997 RESID 424 (N): C 173.660 173.660 176.059 -2.399 RESID 424 (N): CA 50.510 50.510 52.469 -1.959 RESID 424 (N): CB 38.140 38.140 38.654 -0.514 RESID 424 (N): H 6.970 6.970 8.161 -1.191 RESID 425 (G): N 109.250 109.250 109.337 -0.087 RESID 425 (G): C 171.710 171.710 173.887 -2.177 RESID 425 (G): CA 45.650 45.650 45.959 -0.309 RESID 425 (G): H 8.190 8.190 8.167 0.023 RESID 426 (K): N 121.410 121.410 119.209 2.201 RESID 426 (K): C 170.680 170.680 174.994 -4.314 RESID 426 (K): CA 53.910 53.910 54.522 -0.612 RESID 426 (K): CB 32.100 32.100 36.110 -4.010 RESID 427 (T): N 115.760 115.760 118.273 -2.513 RESID 427 (T): C 170.690 170.690 173.565 -2.875 RESID 427 (T): CA 60.170 60.170 61.892 -1.722 RESID 427 (T): CB 69.720 69.720 69.969 -0.249 RESID 427 (T): H 7.970 7.970 8.678 -0.709 RESID 428 (Y): N 124.420 124.420 124.716 -0.296 RESID 428 (Y): C 171.450 171.450 174.472 -3.022 RESID 428 (Y): CA 54.820 54.820 56.085 -1.265 RESID 428 (Y): CB 39.570 39.570 39.826 -0.256 RESID 428 (Y): H 9.400 9.400 9.494 -0.094 RESID 429 (F): N 119.010 119.010 123.115 -4.105 RESID 429 (F): C 172.380 172.380 174.754 -2.374 RESID 429 (F): CA 53.640 53.640 57.264 -3.624 RESID 429 (F): CB 40.240 40.240 40.748 -0.508 RESID 429 (F): H 8.550 8.550 9.301 -0.751 RESID 430 (F): N 122.000 122.000 124.010 -2.010 RESID 430 (F): C 172.420 172.420 174.249 -1.829 RESID 430 (F): CA 56.280 56.280 57.194 -0.914 RESID 430 (F): CB 39.400 39.400 40.853 -1.453 RESID 430 (F): H 9.260 9.260 9.401 -0.141 RESID 431 (R): N 123.290 123.290 124.370 -1.080 RESID 431 (R): C 173.080 173.080 176.501 -3.421 RESID 431 (R): CA 53.920 53.920 54.452 -0.532 RESID 431 (R): CB 30.370 30.370 31.558 -1.188 RESID 432 (G): N 121.860 121.860 118.172 3.688 RESID 432 (G): C 171.980 171.980 174.087 -2.107 RESID 432 (G): CA 46.490 46.490 46.592 -0.102 RESID 432 (G): H 9.930 9.930 9.615 0.315 RESID 433 (N): N 127.000 127.000 123.011 3.989 RESID 433 (N): C 172.050 172.050 174.652 -2.602 RESID 433 (N): CA 50.730 50.730 52.569 -1.839 RESID 433 (N): CB 36.350 36.350 38.978 -2.628 RESID 433 (N): H 8.440 8.440 8.742 -0.302 RESID 434 (K): N 119.690 119.690 120.502 -0.812 RESID 434 (K): C 172.350 172.350 174.167 -1.817 RESID 434 (K): CA 53.660 53.660 55.679 -2.019 RESID 434 (K): CB 36.440 36.440 37.161 -0.721 RESID 435 (Y): N 116.080 116.080 119.313 -3.233 RESID 435 (Y): C 169.690 169.690 173.785 -4.095 RESID 435 (Y): CA 54.850 54.850 55.329 -0.479 RESID 435 (Y): CB 41.040 41.040 41.384 -0.344 RESID 435 (Y): H 8.840 8.840 8.957 -0.117 RESID 436 (Y): N 118.380 118.380 120.704 -2.324 RESID 436 (Y): C 170.720 170.720 174.872 -4.152 RESID 436 (Y): CA 56.300 56.300 56.376 -0.076 RESID 436 (Y): CB 39.600 39.600 42.324 -2.724 RESID 436 (Y): H 9.200 9.200 9.649 -0.449 RESID 437 (R): N 124.500 124.500 123.656 0.844 RESID 437 (R): C 169.600 169.600 174.664 -5.064 RESID 437 (R): CA 54.200 54.200 54.713 -0.513 RESID 437 (R): CB 29.870 29.870 31.151 -1.281 RESID 438 (F): N 130.100 130.100 128.206 1.894 RESID 438 (F): C 169.500 169.500 173.152 -3.652 RESID 438 (F): CA 56.250 56.250 56.390 -0.140 RESID 438 (F): CB 41.900 41.900 41.860 0.040 RESID 438 (F): H 9.480 9.480 9.465 0.015 RESID 439 (N): N 125.960 125.960 125.860 0.100 RESID 439 (N): C 172.650 172.650 174.705 -2.055 RESID 439 (N): CA 50.680 50.680 51.222 -0.542 RESID 439 (N): CB 37.910 37.910 39.703 -1.794 RESID 439 (N): H 7.610 7.610 8.386 -0.776 RESID 440 (E): N 125.770 125.770 126.438 -0.668 RESID 440 (E): C 175.540 175.540 177.024 -1.484 RESID 440 (E): CA 57.760 57.760 58.770 -1.010 RESID 440 (E): CB 28.320 28.320 29.715 -1.395 RESID 441 (E): N 119.290 119.290 117.547 1.743 RESID 441 (E): C 175.520 175.520 178.078 -2.558 RESID 441 (E): CA 58.290 58.290 58.361 -0.071 RESID 441 (E): CB 27.540 27.540 29.494 -1.954 RESID 442 (L): N 117.230 117.230 116.245 0.985 RESID 442 (L): C 173.760 173.760 176.750 -2.990 RESID 442 (L): CA 53.190 53.190 54.564 -1.374 RESID 442 (L): CB 40.410 40.410 42.705 -2.295 RESID 442 (L): H 7.240 7.240 7.840 -0.600 RESID 443 (R): N 115.940 115.940 114.981 0.959 RESID 443 (R): C 172.310 172.310 174.764 -2.454 RESID 443 (R): CA 55.520 55.520 56.814 -1.294 RESID 443 (R): CB 24.640 24.640 27.546 -2.906 RESID 444 (A): N 118.710 118.710 118.436 0.274 RESID 444 (A): C 173.970 173.970 175.473 -1.503 RESID 444 (A): CA 50.190 50.190 51.406 -1.216 RESID 444 (A): CB 20.880 20.880 22.731 -1.851 RESID 444 (A): H 6.940 6.940 7.247 -0.307 RESID 445 (V): N 124.050 124.050 118.988 5.062 RESID 445 (V): C 172.770 172.770 175.846 -3.076 RESID 445 (V): CA 61.800 61.800 62.039 -0.239 RESID 445 (V): CB 31.490 31.490 32.222 -0.732 RESID 445 (V): H 8.190 8.190 8.547 -0.357 RESID 446 (D): N 128.650 128.650 126.437 2.213 RESID 446 (D): C 174.230 174.230 175.845 -1.615 RESID 446 (D): CA 54.170 54.170 54.917 -0.747 RESID 446 (D): CB 40.640 40.640 42.092 -1.452 RESID 447 (S): N 115.550 115.550 116.136 -0.586 RESID 447 (S): CA 59.650 59.650 59.385 0.265 RESID 447 (S): CB 62.220 62.220 63.839 -1.619 RESID 447 (S): H 8.400 8.400 8.209 0.191 RESID 448 (E): N 116.070 116.070 119.078 -3.008 RESID 448 (E): C 171.320 171.320 174.029 -2.709 RESID 448 (E): CA 56.740 56.740 57.473 -0.733 RESID 448 (E): CB 25.820 25.820 29.295 -3.475 RESID 449 (Y): N 116.070 116.070 116.857 -0.787 RESID 449 (Y): C 170.400 170.400 173.561 -3.161 RESID 449 (Y): CA 55.960 55.960 55.325 0.635 RESID 449 (Y): CB 36.930 36.930 39.828 -2.897 RESID 449 (Y): H 7.450 7.450 7.726 -0.276 RESID 451 (K): N 118.500 118.500 117.691 0.809 RESID 451 (K): C 171.490 171.490 175.414 -3.924 RESID 451 (K): CA 53.420 53.420 54.352 -0.932 RESID 451 (K): CB 35.480 35.480 34.923 0.557 RESID 452 (N): N 120.060 120.060 119.252 0.808 RESID 452 (N): C 173.910 173.910 177.006 -3.096 RESID 452 (N): CA 52.780 52.780 53.392 -0.612 RESID 452 (N): CB 38.880 38.880 38.688 0.192 RESID 452 (N): H 8.480 8.480 8.355 0.125 RESID 453 (I): N 124.000 124.000 126.848 -2.848 RESID 453 (I): C 173.170 173.170 176.719 -3.549 RESID 453 (I): CA 63.060 63.060 63.495 -0.435 RESID 453 (I): CB 38.930 38.930 38.328 0.602 RESID 453 (I): H 8.390 8.390 9.083 -0.693 RESID 454 (K): N 123.470 123.470 119.612 3.858 RESID 454 (K): C 174.400 174.400 177.569 -3.169 RESID 454 (K): CA 57.370 57.370 58.683 -1.313 RESID 454 (K): CB 30.070 30.070 31.971 -1.901 RESID 455 (V): N 118.870 118.870 116.583 2.287 RESID 455 (V): CA 64.620 64.620 64.753 -0.133 RESID 455 (V): CB 31.280 31.280 31.513 -0.233 RESID 455 (V): H 7.440 7.440 7.391 0.049 RESID 458 (G): N 113.440 113.440 111.564 1.876 RESID 458 (G): C 171.660 171.660 173.824 -2.164 RESID 458 (G): CA 43.320 43.320 44.839 -1.519 RESID 458 (G): H 8.570 8.570 8.393 0.177 RESID 459 (I): N 125.290 125.290 123.838 1.452 RESID 459 (I): C 171.640 171.640 174.350 -2.710 RESID 459 (I): CA 50.850 50.850 57.279 -6.429 RESID 459 (I): CB 40.940 40.940 37.213 3.727 RESID 459 (I): H 7.920 7.920 7.873 0.047 RESID 461 (E): N 112.780 112.780 120.265 -7.485 RESID 461 (E): C 173.420 173.420 175.868 -2.448 RESID 461 (E): CA 54.490 54.490 56.144 -1.653 RESID 461 (E): CB 28.310 28.310 29.943 -1.633 RESID 462 (S): N 112.080 112.080 115.042 -2.962 RESID 462 (S): C 173.440 173.440 172.580 0.860 RESID 462 (S): CA 57.140 57.140 58.517 -1.377 RESID 462 (S): CB 61.250 61.250 62.057 -0.807 RESID 462 (S): H 8.430 8.430 8.420 0.010 RESID 464 (R): N 112.600 112.600 118.228 -5.628 RESID 464 (R): C 175.580 175.580 175.280 0.300 RESID 464 (R): CA 53.890 53.890 54.717 -0.827 RESID 464 (R): CB 30.160 30.160 32.707 -2.547 RESID 465 (G): N 107.330 107.330 106.438 0.892 RESID 465 (G): C 169.370 169.370 172.043 -2.673 RESID 465 (G): CA 44.460 44.460 45.970 -1.510 RESID 465 (G): H 7.830 7.830 7.712 0.118 RESID 466 (S): N 118.470 118.470 116.852 1.618 RESID 466 (S): C 170.800 170.800 173.105 -2.305 RESID 466 (S): CA 55.030 55.030 57.336 -2.306 RESID 466 (S): CB 63.420 63.420 63.518 -0.098 RESID 466 (S): H 9.370 9.370 8.581 0.789 RESID 467 (F): N 119.370 119.370 120.236 -0.866 RESID 467 (F): C 170.940 170.940 174.138 -3.198 RESID 467 (F): CA 54.910 54.910 55.753 -0.843 RESID 467 (F): CB 38.560 38.560 41.678 -3.118 RESID 467 (F): H 8.050 8.050 8.522 -0.472 RESID 468 (M): N 121.000 121.000 122.838 -1.838 RESID 468 (M): C 174.340 174.340 176.270 -1.930 RESID 468 (M): CA 54.890 54.890 55.209 -0.319 RESID 468 (M): CB 33.420 33.420 34.287 -0.867 RESID 468 (M): H 9.290 9.290 8.826 0.464 RESID 469 (G): N 109.250 109.250 111.393 -2.143 RESID 469 (G): C 172.270 172.270 175.968 -3.698 RESID 469 (G): CA 44.080 44.080 44.586 -0.506 RESID 469 (G): H 8.890 8.890 8.997 -0.107 RESID 471 (D): N 119.270 119.270 119.217 0.053 RESID 471 (D): C 173.540 173.540 175.818 -2.278 RESID 471 (D): CA 52.330 52.330 53.836 -1.506 RESID 471 (D): CB 40.220 40.220 40.901 -0.681 RESID 473 (V): N 123.700 123.700 113.410 10.290 RESID 473 (V): C 172.150 172.150 175.048 -2.898 RESID 473 (V): CA 64.390 64.390 63.925 0.465 RESID 473 (V): CB 30.340 30.340 33.590 -3.250 RESID 473 (V): H 8.160 8.160 8.449 -0.289 RESID 474 (F): N 115.610 115.610 118.334 -2.724 RESID 474 (F): C 173.070 173.070 173.939 -0.869 RESID 474 (F): CA 55.170 55.170 56.338 -1.168 RESID 474 (F): CB 41.090 41.090 41.841 -0.751 RESID 474 (F): H 7.700 7.700 8.258 -0.558 RESID 475 (T): N 119.160 119.160 119.610 -0.450 RESID 475 (T): C 169.600 169.600 172.835 -3.235 RESID 475 (T): CA 61.740 61.740 61.311 0.429 RESID 475 (T): CB 69.930 69.930 70.281 -0.351 RESID 475 (T): H 9.230 9.230 9.186 0.044 RESID 476 (Y): N 124.650 124.650 124.145 0.505 RESID 476 (Y): C 171.710 171.710 174.694 -2.984 RESID 476 (Y): CA 55.920 55.920 55.907 0.013 RESID 476 (Y): CB 39.570 39.570 39.150 0.420 RESID 476 (Y): H 9.090 9.090 8.971 0.119 RESID 477 (F): N 116.510 116.510 123.005 -6.495 RESID 477 (F): C 172.140 172.140 174.720 -2.580 RESID 477 (F): CA 55.440 55.440 57.057 -1.617 RESID 477 (F): CB 41.910 41.910 42.360 -0.450 RESID 477 (F): H 8.560 8.560 9.441 -0.881 RESID 478 (Y): N 121.900 121.900 124.807 -2.907 RESID 478 (Y): C 171.560 171.560 173.552 -1.992 RESID 478 (Y): CA 55.640 55.640 57.178 -1.538 RESID 478 (Y): CB 41.640 41.640 42.645 -1.005 RESID 478 (Y): H 8.900 8.900 9.330 -0.430 RESID 479 (K): N 127.120 127.120 128.596 -1.476 RESID 479 (K): C 174.000 174.000 175.249 -1.249 RESID 479 (K): CA 57.780 57.780 55.986 1.794 RESID 479 (K): CB 34.960 34.960 34.786 0.174 RESID 482 (K): N 123.810 123.810 119.468 4.342 RESID 482 (K): C 170.590 170.590 175.103 -4.513 RESID 482 (K): CA 54.310 54.310 55.465 -1.155 RESID 482 (K): CB 35.710 35.710 34.260 1.450 RESID 483 (Y): N 113.720 113.720 118.531 -4.811 RESID 483 (Y): C 169.810 169.810 173.450 -3.640 RESID 483 (Y): CA 54.790 54.790 55.063 -0.273 RESID 483 (Y): CB 41.920 41.920 41.884 0.036 RESID 483 (Y): H 8.390 8.390 8.790 -0.400 RESID 484 (W): N 120.770 120.770 121.641 -0.871 RESID 484 (W): C 170.690 170.690 175.236 -4.546 RESID 484 (W): CA 57.990 57.990 56.148 1.841 RESID 484 (W): CB 33.890 33.890 33.698 0.192 RESID 484 (W): H 9.390 9.390 9.485 -0.095 RESID 486 (F): N 130.520 130.520 127.799 2.721 RESID 486 (F): C 170.400 170.400 173.304 -2.904 RESID 486 (F): CA 57.120 57.120 56.546 0.574 RESID 486 (F): CB 40.990 40.990 41.487 -0.497 RESID 486 (F): H 9.770 9.770 9.462 0.308 RESID 487 (N): N 127.350 127.350 126.020 1.330 RESID 487 (N): C 171.720 171.720 175.707 -3.987 RESID 487 (N): CA 51.960 51.960 52.472 -0.512 RESID 487 (N): CB 38.330 38.330 39.499 -1.169 RESID 487 (N): H 7.990 7.990 7.897 0.093 RESID 488 (N): N 125.310 125.310 126.295 -0.985 RESID 488 (N): C 172.670 172.670 176.913 -4.243 RESID 488 (N): CA 54.580 54.580 55.530 -0.950 RESID 488 (N): CB 37.510 37.510 38.412 -0.902 RESID 488 (N): H 8.790 8.790 8.991 -0.201 RESID 489 (Q): N 118.250 118.250 119.358 -1.108 RESID 489 (Q): C 174.930 174.930 177.014 -2.084 RESID 489 (Q): CA 56.590 56.590 58.027 -1.437 RESID 489 (Q): CB 26.950 26.950 29.067 -2.117 RESID 489 (Q): H 8.350 8.350 8.156 0.194 RESID 490 (K): N 117.080 117.080 117.390 -0.310 RESID 490 (K): C 172.560 172.560 176.503 -3.943 RESID 490 (K): CA 55.200 55.200 55.904 -0.704 RESID 490 (K): CB 32.190 32.190 33.483 -1.293 RESID 491 (L): N 116.330 116.330 119.173 -2.843 RESID 491 (L): C 172.100 172.100 174.617 -2.517 RESID 491 (L): CA 54.410 54.410 55.555 -1.145 RESID 491 (L): CB 36.110 36.110 41.177 -5.067 RESID 491 (L): H 7.720 7.720 7.740 -0.020 RESID 492 (K): N 112.210 112.210 117.059 -4.849 RESID 492 (K): C 174.000 174.000 174.953 -0.953 RESID 492 (K): CA 53.920 53.920 55.102 -1.182 RESID 492 (K): CB 35.050 35.050 36.355 -1.305 RESID 493 (V): N 124.290 124.290 125.767 -1.477 RESID 493 (V): C 172.770 172.770 176.316 -3.546 RESID 493 (V): CA 62.620 62.620 62.950 -0.330 RESID 493 (V): CB 31.040 31.040 31.794 -0.754 RESID 493 (V): H 8.140 8.140 8.928 -0.788 RESID 494 (E): N 127.400 127.400 127.008 0.392 RESID 494 (E): C 171.240 171.240 175.014 -3.774 RESID 494 (E): CA 53.900 53.900 55.103 -1.203 RESID 494 (E): CB 29.460 29.460 29.517 -0.057 RESID 496 (G): N 110.170 110.170 107.905 2.265 RESID 496 (G): C 170.340 170.340 173.033 -2.693 RESID 496 (G): CA 43.790 43.790 45.330 -1.540 RESID 496 (G): H 8.380 8.380 8.556 -0.176 RESID 497 (Y): N 116.700 116.700 119.266 -2.566 RESID 497 (Y): C 170.680 170.680 174.360 -3.680 RESID 497 (Y): CA 55.880 55.880 54.649 1.231 RESID 497 (Y): CB 37.070 37.070 40.072 -3.002 RESID 497 (Y): H 7.100 7.100 7.814 -0.714 RESID 499 (K): N 118.550 118.550 119.243 -0.693 RESID 499 (K): C 172.160 172.160 175.821 -3.661 RESID 499 (K): CA 53.450 53.450 54.482 -1.032 RESID 499 (K): CB 35.360 35.360 35.493 -0.133 RESID 501 (A): N 132.310 132.310 129.621 2.689 RESID 501 (A): C 176.620 176.620 178.998 -2.378 RESID 501 (A): CA 52.770 52.770 54.490 -1.720 RESID 501 (A): CB 16.730 16.730 18.528 -1.798 RESID 501 (A): H 8.910 8.910 9.229 -0.320 RESID 502 (L): N 116.370 116.370 119.161 -2.791 RESID 502 (L): C 174.590 174.590 178.433 -3.843 RESID 502 (L): CA 56.520 56.520 58.005 -1.485 RESID 502 (L): CB 38.500 38.500 41.664 -3.164 RESID 502 (L): H 7.090 7.090 8.067 -0.977 RESID 503 (R): N 117.390 117.390 118.027 -0.637 RESID 503 (R): C 175.440 175.440 176.977 -1.537 RESID 503 (R): CA 56.350 56.350 57.842 -1.492 RESID 503 (R): CB 29.270 29.270 29.419 -0.149 RESID 504 (D): N 115.000 115.000 118.731 -3.731 RESID 504 (D): C 174.190 174.190 176.700 -2.510 RESID 504 (D): CA 55.030 55.030 57.214 -2.184 RESID 504 (D): CB 38.490 38.490 41.700 -3.210 RESID 505 (W): N 116.270 116.270 118.605 -2.335 RESID 505 (W): C 174.200 174.200 177.279 -3.079 RESID 505 (W): CA 53.970 53.970 57.843 -3.873 RESID 505 (W): CB 29.670 29.670 30.530 -0.860 RESID 505 (W): H 7.620 7.620 7.952 -0.332 RESID 506 (M): N 109.460 109.460 114.255 -4.795 RESID 506 (M): C 172.980 172.980 178.071 -5.091 RESID 506 (M): CA 52.640 52.640 56.289 -3.649 RESID 506 (M): CB 29.630 29.630 33.080 -3.450 RESID 506 (M): H 6.430 6.430 8.112 -1.682 RESID 507 (G): N 106.190 106.190 104.017 2.173 RESID 507 (G): C 173.360 173.360 174.513 -1.153 RESID 507 (G): CA 45.630 45.630 44.815 0.815 RESID 507 (G): H 7.870 7.870 7.940 -0.070 RESID 508 (C): N 119.500 119.500 121.936 -2.436 RESID 508 (C): C 170.150 170.150 173.203 -3.053 RESID 508 (C): CA 53.990 53.990 56.575 -2.585 RESID 508 (C): CB 39.270 39.270 27.198 12.072 RESID 508 (C): H 7.790 7.790 8.214 -0.424 N HA C CA CB H RESID 320 (D): -1.657 ----- -1.544 -1.354 -2.219 ----- RESID 321 (G): -3.639 ----- -3.260 0.092 ----- 0.272 RESID 322 (N): -1.534 ----- -2.528 -1.759 -3.459 1.265 RESID 323 (F): -4.923 ----- -2.001 -2.114 -3.508 -1.998 RESID 324 (D): 2.305 ----- -2.448 0.027 -2.011 ----- RESID 325 (T): -4.936 ----- -3.442 -1.689 -5.600 -0.288 RESID 326 (V): -1.228 ----- -3.288 -0.176 0.301 -0.666 RESID 327 (A): -0.841 ----- -2.638 -1.513 -0.357 0.636 RESID 328 (M): 1.857 ----- -2.733 -1.976 ----- -0.777 RESID 329 (L): -1.337 ----- -3.232 -1.623 -2.542 -0.480 RESID 330 (R): 4.445 ----- -2.377 -2.043 ----- ----- RESID 331 (G): 0.048 ----- -3.679 -0.252 ----- -0.133 RESID 332 (E): -1.257 ----- -4.271 -1.895 0.307 ----- RESID 333 (M): -0.173 ----- -3.101 -0.391 -1.507 -0.434 RESID 334 (F): 0.481 ----- -2.880 -1.562 1.429 0.027 RESID 335 (V): -1.380 ----- -2.772 -1.043 0.953 -0.306 RESID 336 (F): -4.306 ----- -0.866 -0.646 -1.091 -1.158 RESID 337 (K): 1.255 ----- -5.278 0.425 0.220 ----- RESID 338 (E): 6.577 ----- -1.677 -1.385 -3.177 ----- RESID 339 (R): 3.830 ----- -3.180 0.019 -2.518 ----- RESID 340 (W): 2.600 ----- -2.984 -0.180 -2.176 0.313 RESID 341 (F): -0.211 ----- -3.664 -0.712 -0.338 0.254 RESID 342 (W): -5.535 ----- -3.905 -0.286 -0.075 -0.026 RESID 344 (V): -2.896 ----- -3.082 -2.023 2.043 -0.018 RESID 345 (R): -3.521 ----- -2.112 -0.051 0.389 ----- RESID 346 (N): 1.470 ----- ----- -0.302 ----- 0.409 RESID 347 (N): -0.460 ----- -2.670 -2.527 -1.799 0.149 RESID 348 (Q): -1.661 ----- -2.032 -1.433 -1.127 -0.645 RESID 349 (V): 2.135 ----- -1.099 0.447 -1.135 0.126 RESID 350 (M): -0.504 ----- -2.932 -0.465 -1.343 -0.734 RESID 351 (D): -4.794 ----- -2.867 -0.745 -1.435 ----- RESID 352 (G): 0.420 ----- -3.888 -1.401 ----- -0.278 RESID 353 (Y): -5.332 ----- -3.982 0.665 -1.764 -0.563 RESID 355 (M): -1.081 ----- -3.776 -0.024 -0.744 0.495 RESID 357 (I): 3.155 ----- -1.981 -0.595 0.862 0.304 RESID 358 (G): 0.557 ----- -2.329 -1.070 ----- 0.088 RESID 359 (Q): -2.415 ----- -4.301 -2.224 -1.364 -0.373 RESID 362 (R): -1.190 ----- -2.855 0.577 -0.937 ----- RESID 363 (G): 0.841 ----- -0.460 -1.398 ----- 0.133 RESID 364 (L): -3.142 ----- ----- 3.736 -2.929 -0.113 RESID 366 (A): -6.857 ----- -2.357 -2.066 -0.645 -1.035 RESID 367 (S): -2.724 ----- -0.322 -2.626 -2.492 -0.725 RESID 368 (I): -1.733 ----- -2.150 1.663 -2.024 -0.271 RESID 369 (N): -3.751 ----- ----- -0.923 -1.146 0.227 RESID 370 (T): -0.662 ----- -4.236 -0.152 -5.106 -0.239 RESID 371 (A): 2.281 ----- -1.904 -1.771 0.673 0.171 RESID 372 (Y): -0.747 ----- -5.124 -1.148 -0.170 0.664 RESID 373 (E): 2.097 ----- -3.791 -2.135 -1.319 ----- RESID 374 (R): -0.718 ----- -1.015 -0.439 -2.048 ----- RESID 375 (K): 2.220 ----- -3.220 0.388 -2.438 ----- RESID 376 (D): -3.151 ----- -2.986 -3.461 -3.491 ----- RESID 377 (G): 1.033 ----- -2.499 -0.940 ----- -0.404 RESID 378 (K): -1.924 ----- -3.555 -0.799 -2.956 ----- RESID 379 (F): 0.896 ----- -3.079 -4.618 -0.416 0.138 RESID 380 (V): 1.637 ----- -2.683 -1.594 -1.125 0.158 RESID 381 (F): -3.730 ----- -1.930 -0.753 1.359 -0.562 RESID 382 (F): -3.575 ----- -0.971 -1.035 -2.478 -0.748 RESID 383 (K): -1.833 ----- -3.374 0.718 -0.621 ----- RESID 384 (G): 2.932 ----- -3.067 -0.668 ----- -0.861 RESID 385 (D): 0.066 ----- -3.053 -1.740 -3.664 ----- RESID 386 (K): -1.668 ----- -2.775 -1.457 1.588 ----- RESID 387 (H): -4.796 ----- -3.794 -0.944 -1.269 -0.097 RESID 388 (W): -0.875 ----- -3.911 2.111 1.313 -0.111 RESID 389 (V): ----- ----- ----- -0.904 -0.808 ----- RESID 391 (D): -4.066 ----- -2.798 -2.275 -1.179 ----- RESID 392 (E): -0.285 ----- ----- -1.078 ----- ----- RESID 394 (S): 0.695 ----- -2.124 -0.486 -2.436 0.178 RESID 395 (L): 9.703 ----- -2.090 0.139 -3.216 0.129 RESID 396 (E): 2.993 ----- -3.439 -0.637 -1.127 ----- RESID 398 (G): 0.389 ----- ----- -0.721 ----- -0.109 RESID 399 (Y): -4.608 ----- -3.843 0.587 -1.712 -0.241 RESID 401 (K): -2.146 ----- -2.364 -1.262 0.145 ----- RESID 402 (H): 7.009 ----- -1.268 -1.021 -0.603 0.390 RESID 403 (I): 2.790 ----- -1.723 -0.584 -1.324 0.212 RESID 405 (E): -1.811 ----- -1.676 -1.622 -2.590 ----- RESID 406 (L): 2.156 ----- -2.627 0.781 -2.981 0.358 RESID 407 (G): -3.755 ----- -3.600 -1.670 ----- -0.688 RESID 408 (R): -2.616 ----- -2.435 -0.943 -0.377 ----- RESID 409 (G): -3.207 ----- -2.824 -0.107 ----- -0.221 RESID 410 (L): -1.890 ----- -3.357 -0.988 -2.790 0.032 RESID 412 (T): -6.205 ----- -3.965 -2.546 -0.265 -0.518 RESID 413 (D): -2.630 ----- -4.648 -1.655 -1.800 ----- RESID 414 (K): -0.093 ----- -5.148 -1.348 -3.285 ----- RESID 415 (I): -0.918 ----- -2.910 -1.462 -1.839 0.432 RESID 416 (D): -3.113 ----- -3.571 -0.048 -3.049 ----- RESID 417 (A): -6.699 ----- -3.118 -1.509 -3.614 -0.427 RESID 418 (A): 3.431 ----- -3.637 -1.291 0.198 -0.343 RESID 419 (L): 0.160 ----- -2.782 -1.609 -1.730 -0.145 RESID 420 (F): 0.719 ----- -3.565 1.160 -2.351 0.379 RESID 421 (W): 2.412 ----- -4.851 -2.515 -1.471 -0.330 RESID 422 (M): -0.019 ----- -3.468 -2.017 -0.745 -0.806 RESID 424 (N): -4.997 ----- -2.399 -1.959 -0.514 -1.191 RESID 425 (G): -0.087 ----- -2.177 -0.309 ----- 0.023 RESID 426 (K): 2.201 ----- -4.314 -0.612 -4.010 ----- RESID 427 (T): -2.513 ----- -2.875 -1.722 -0.249 -0.709 RESID 428 (Y): -0.296 ----- -3.022 -1.265 -0.256 -0.094 RESID 429 (F): -4.105 ----- -2.374 -3.624 -0.508 -0.751 RESID 430 (F): -2.010 ----- -1.829 -0.914 -1.453 -0.141 RESID 431 (R): -1.080 ----- -3.421 -0.532 -1.188 ----- RESID 432 (G): 3.688 ----- -2.107 -0.102 ----- 0.315 RESID 433 (N): 3.989 ----- -2.602 -1.839 -2.628 -0.302 RESID 434 (K): -0.812 ----- -1.817 -2.019 -0.721 ----- RESID 435 (Y): -3.233 ----- -4.095 -0.479 -0.344 -0.117 RESID 436 (Y): -2.324 ----- -4.152 -0.076 -2.724 -0.449 RESID 437 (R): 0.844 ----- -5.064 -0.513 -1.281 ----- RESID 438 (F): 1.894 ----- -3.652 -0.140 0.040 0.015 RESID 439 (N): 0.100 ----- -2.055 -0.542 -1.794 -0.776 RESID 440 (E): -0.668 ----- -1.484 -1.010 -1.395 ----- RESID 441 (E): 1.743 ----- -2.558 -0.071 -1.954 ----- RESID 442 (L): 0.985 ----- -2.990 -1.374 -2.295 -0.600 RESID 443 (R): 0.959 ----- -2.454 -1.294 -2.906 ----- RESID 444 (A): 0.274 ----- -1.503 -1.216 -1.851 -0.307 RESID 445 (V): 5.062 ----- -3.076 -0.239 -0.732 -0.357 RESID 446 (D): 2.213 ----- -1.615 -0.747 -1.452 ----- RESID 447 (S): -0.586 ----- ----- 0.265 -1.619 0.191 RESID 448 (E): -3.008 ----- -2.709 -0.733 -3.475 ----- RESID 449 (Y): -0.787 ----- -3.161 0.635 -2.897 -0.276 RESID 451 (K): 0.809 ----- -3.924 -0.932 0.557 ----- RESID 452 (N): 0.808 ----- -3.096 -0.612 0.192 0.125 RESID 453 (I): -2.848 ----- -3.549 -0.435 0.602 -0.693 RESID 454 (K): 3.858 ----- -3.169 -1.313 -1.901 ----- RESID 455 (V): 2.287 ----- ----- -0.133 -0.233 0.049 RESID 458 (G): 1.876 ----- -2.164 -1.519 ----- 0.177 RESID 459 (I): 1.452 ----- -2.710 -6.429 3.727 0.047 RESID 461 (E): -7.485 ----- -2.448 -1.653 -1.633 ----- RESID 462 (S): -2.962 ----- 0.860 -1.377 -0.807 0.010 RESID 464 (R): -5.628 ----- 0.300 -0.827 -2.547 ----- RESID 465 (G): 0.892 ----- -2.673 -1.510 ----- 0.118 RESID 466 (S): 1.618 ----- -2.305 -2.306 -0.098 0.789 RESID 467 (F): -0.866 ----- -3.198 -0.843 -3.118 -0.472 RESID 468 (M): -1.838 ----- -1.930 -0.319 -0.867 0.464 RESID 469 (G): -2.143 ----- -3.698 -0.506 ----- -0.107 RESID 471 (D): 0.053 ----- -2.278 -1.506 -0.681 ----- RESID 473 (V): 10.290 ----- -2.898 0.465 -3.250 -0.289 RESID 474 (F): -2.724 ----- -0.869 -1.168 -0.751 -0.558 RESID 475 (T): -0.450 ----- -3.235 0.429 -0.351 0.044 RESID 476 (Y): 0.505 ----- -2.984 0.013 0.420 0.119 RESID 477 (F): -6.495 ----- -2.580 -1.617 -0.450 -0.881 RESID 478 (Y): -2.907 ----- -1.992 -1.538 -1.005 -0.430 RESID 479 (K): -1.476 ----- -1.249 1.794 0.174 ----- RESID 482 (K): 4.342 ----- -4.513 -1.155 1.450 ----- RESID 483 (Y): -4.811 ----- -3.640 -0.273 0.036 -0.400 RESID 484 (W): -0.871 ----- -4.546 1.841 0.192 -0.095 RESID 486 (F): 2.721 ----- -2.904 0.574 -0.497 0.308 RESID 487 (N): 1.330 ----- -3.987 -0.512 -1.169 0.093 RESID 488 (N): -0.985 ----- -4.243 -0.950 -0.902 -0.201 RESID 489 (Q): -1.108 ----- -2.084 -1.437 -2.117 0.194 RESID 490 (K): -0.310 ----- -3.943 -0.704 -1.293 ----- RESID 491 (L): -2.843 ----- -2.517 -1.145 -5.067 -0.020 RESID 492 (K): -4.849 ----- -0.953 -1.182 -1.305 ----- RESID 493 (V): -1.477 ----- -3.546 -0.330 -0.754 -0.788 RESID 494 (E): 0.392 ----- -3.774 -1.203 -0.057 ----- RESID 496 (G): 2.265 ----- -2.693 -1.540 ----- -0.176 RESID 497 (Y): -2.566 ----- -3.680 1.231 -3.002 -0.714 RESID 499 (K): -0.693 ----- -3.661 -1.032 -0.133 ----- RESID 501 (A): 2.689 ----- -2.378 -1.720 -1.798 -0.320 RESID 502 (L): -2.791 ----- -3.843 -1.485 -3.164 -0.977 RESID 503 (R): -0.637 ----- -1.537 -1.492 -0.149 ----- RESID 504 (D): -3.731 ----- -2.510 -2.184 -3.210 ----- RESID 505 (W): -2.335 ----- -3.079 -3.873 -0.860 -0.332 RESID 506 (M): -4.795 ----- -5.091 -3.649 -3.450 -1.682 RESID 507 (G): 2.173 ----- -1.153 0.815 ----- -0.070 RESID 508 (C): -2.436 ----- -3.053 -2.585 12.072 -0.424 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 163 Average Difference: 0.643 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.045 ppm Count: 156 Average Difference: 2.856 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 164 Average Difference: 0.962 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 2.364 ppm Count: 143 Average Difference: 1.143 +/- 2.076 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 114 Average Difference: 0.201 +/- 0.484 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.896 -2.616 RESID 319 (C): C 172.450 172.450 175.403 -2.953 RESID 319 (C): CA 54.120 54.120 59.141 -5.021 RESID 319 (C): CB 35.790 35.790 25.774 10.016 RESID 319 (C): H 7.840 7.840 8.618 -0.778 RESID 320 (D): N 119.490 119.490 121.072 -1.582 RESID 320 (D): C 175.400 175.400 176.823 -1.423 RESID 320 (D): CA 54.340 54.340 55.303 -0.963 RESID 320 (D): CB 38.850 38.850 41.533 -2.683 RESID 321 (G): N 104.340 104.340 107.223 -2.883 RESID 321 (G): C 170.010 170.010 173.106 -3.096 RESID 321 (G): CA 44.330 44.330 43.968 0.362 RESID 321 (G): H 7.400 7.400 7.259 0.141 RESID 322 (N): N 116.480 116.480 117.473 -0.993 RESID 322 (N): C 171.640 171.640 174.194 -2.554 RESID 322 (N): CA 52.380 52.380 54.197 -1.817 RESID 322 (N): CB 34.920 34.920 37.325 -2.405 RESID 322 (N): H 9.680 9.680 8.457 1.223 RESID 323 (F): N 115.350 115.350 118.694 -3.344 RESID 323 (F): C 174.210 174.210 175.974 -1.764 RESID 323 (F): CA 55.380 55.380 57.449 -2.069 RESID 323 (F): CB 36.620 36.620 40.144 -3.524 RESID 323 (F): H 5.830 5.830 7.573 -1.743 RESID 324 (D): N 123.020 123.020 119.188 3.832 RESID 324 (D): C 173.680 173.680 176.114 -2.434 RESID 324 (D): CA 57.140 57.140 56.487 0.653 RESID 324 (D): CB 40.690 40.690 43.729 -3.039 RESID 325 (T): N 105.520 105.520 112.398 -6.878 RESID 325 (T): C 168.580 168.580 171.980 -3.400 RESID 325 (T): CA 60.900 60.900 62.806 -1.906 RESID 325 (T): CB 65.930 65.930 71.652 -5.722 RESID 325 (T): H 7.510 7.510 7.807 -0.297 RESID 326 (V): N 123.990 123.990 125.602 -1.612 RESID 326 (V): C 170.540 170.540 173.750 -3.210 RESID 326 (V): CA 60.760 60.760 61.076 -0.316 RESID 326 (V): CB 34.420 34.420 34.046 0.374 RESID 326 (V): H 7.590 7.590 8.242 -0.652 RESID 327 (A): N 127.500 127.500 128.496 -0.996 RESID 327 (A): C 171.890 171.890 174.516 -2.626 RESID 327 (A): CA 48.790 48.790 50.491 -1.701 RESID 327 (A): CB 22.630 22.630 23.020 -0.390 RESID 327 (A): H 9.320 9.320 8.517 0.803 RESID 328 (M): N 120.340 120.340 118.826 1.514 RESID 328 (M): C 172.020 172.020 174.705 -2.685 RESID 328 (M): CA 51.980 51.980 54.217 -2.237 RESID 328 (M): H 7.590 7.590 8.372 -0.782 RESID 329 (L): N 125.310 125.310 125.696 -0.386 RESID 329 (L): C 173.050 173.050 177.051 -4.001 RESID 329 (L): CA 52.430 52.430 54.210 -1.780 RESID 329 (L): CB 39.490 39.490 43.466 -3.976 RESID 329 (L): H 8.810 8.810 9.297 -0.487 RESID 330 (R): N 128.670 128.670 123.193 5.477 RESID 330 (R): C 174.170 174.170 176.588 -2.418 RESID 330 (R): CA 55.090 55.090 57.141 -2.050 RESID 331 (G): N 103.730 103.730 103.258 0.472 RESID 331 (G): C 170.600 170.600 174.319 -3.719 RESID 331 (G): CA 44.710 44.710 45.192 -0.482 RESID 331 (G): H 8.530 8.530 8.681 -0.151 RESID 332 (E): N 120.620 120.620 121.390 -0.770 RESID 332 (E): C 170.500 170.500 174.428 -3.928 RESID 332 (E): CA 53.020 53.020 54.651 -1.631 RESID 332 (E): CB 31.000 31.000 30.758 0.242 RESID 333 (M): N 123.040 123.040 122.988 0.052 RESID 333 (M): C 171.330 171.330 174.224 -2.894 RESID 333 (M): CA 54.800 54.800 55.338 -0.538 RESID 333 (M): CB 32.080 32.080 33.317 -1.237 RESID 333 (M): H 8.110 8.110 8.459 -0.349 RESID 334 (F): N 125.980 125.980 125.763 0.217 RESID 334 (F): C 171.160 171.160 174.021 -2.861 RESID 334 (F): CA 55.140 55.140 56.733 -1.593 RESID 334 (F): CB 42.140 42.140 40.869 1.271 RESID 334 (F): H 8.960 8.960 8.774 0.186 RESID 335 (V): N 122.770 122.770 123.363 -0.593 RESID 335 (V): C 172.130 172.130 174.778 -2.648 RESID 335 (V): CA 60.110 60.110 61.058 -0.948 RESID 335 (V): CB 32.790 32.790 32.047 0.743 RESID 335 (V): H 8.600 8.600 8.937 -0.337 RESID 336 (F): N 124.470 124.470 127.878 -3.408 RESID 336 (F): C 173.710 173.710 174.428 -0.718 RESID 336 (F): CA 56.600 56.600 56.893 -0.293 RESID 336 (F): CB 40.360 40.360 42.241 -1.881 RESID 336 (F): H 8.350 8.350 9.408 -1.058 RESID 337 (K): N 124.820 124.820 124.139 0.681 RESID 337 (K): C 171.000 171.000 176.354 -5.354 RESID 337 (K): CA 56.800 56.800 56.423 0.376 RESID 337 (K): CB 35.580 35.580 35.188 0.392 RESID 338 (E): N 132.800 132.800 126.215 6.585 RESID 338 (E): C 174.450 174.450 176.228 -1.778 RESID 338 (E): CA 58.230 58.230 59.446 -1.216 RESID 338 (E): CB 25.610 25.610 28.920 -3.310 RESID 339 (R): N 123.480 123.480 119.635 3.845 RESID 339 (R): C 172.210 172.210 175.097 -2.887 RESID 339 (R): CA 55.350 55.350 55.174 0.176 RESID 339 (R): CB 28.510 28.510 30.221 -1.711 RESID 340 (W): N 123.870 123.870 121.327 2.543 RESID 340 (W): C 171.350 171.350 174.246 -2.896 RESID 340 (W): CA 56.500 56.500 56.411 0.089 RESID 340 (W): CB 32.000 32.000 33.444 -1.444 RESID 340 (W): H 8.620 8.620 8.086 0.534 RESID 341 (F): N 115.800 115.800 116.514 -0.714 RESID 341 (F): C 169.600 169.600 173.070 -3.470 RESID 341 (F): CA 54.890 54.890 55.334 -0.444 RESID 341 (F): CB 41.490 41.490 41.705 -0.215 RESID 341 (F): H 8.970 8.970 8.543 0.427 RESID 342 (W): N 116.890 116.890 121.448 -4.558 RESID 342 (W): C 171.160 171.160 174.814 -3.654 RESID 342 (W): CA 56.050 56.050 56.089 -0.039 RESID 342 (W): CB 33.320 33.320 33.685 -0.365 RESID 342 (W): H 9.270 9.270 9.135 0.135 RESID 344 (V): N 120.270 120.270 122.739 -2.469 RESID 344 (V): C 171.570 171.570 174.618 -3.048 RESID 344 (V): CA 58.350 58.350 60.139 -1.788 RESID 344 (V): CB 33.170 33.170 32.147 1.023 RESID 344 (V): H 7.650 7.650 7.804 -0.154 RESID 345 (R): N 123.680 123.680 126.814 -3.134 RESID 345 (R): C 173.020 173.020 175.223 -2.203 RESID 345 (R): CA 54.760 54.760 53.918 0.842 RESID 345 (R): CB 32.120 32.120 30.230 1.890 RESID 346 (N): N 124.330 124.330 123.598 0.732 RESID 346 (N): CA 53.290 53.290 53.559 -0.269 RESID 346 (N): H 9.380 9.380 8.791 0.589 RESID 347 (N): N 112.720 112.720 112.206 0.514 RESID 347 (N): C 170.830 170.830 173.462 -2.632 RESID 347 (N): CA 51.920 51.920 54.809 -2.889 RESID 347 (N): CB 36.400 36.400 37.996 -1.596 RESID 347 (N): H 8.750 8.750 8.878 -0.128 RESID 348 (Q): N 113.940 113.940 114.747 -0.807 RESID 348 (Q): C 171.870 171.870 174.416 -2.546 RESID 348 (Q): CA 52.950 52.950 54.486 -1.536 RESID 348 (Q): CB 31.010 31.010 33.405 -2.395 RESID 348 (Q): H 7.050 7.050 7.669 -0.619 RESID 349 (V): N 124.270 124.270 123.679 0.591 RESID 349 (V): C 174.380 174.380 175.950 -1.570 RESID 349 (V): CA 62.160 62.160 62.267 -0.107 RESID 349 (V): CB 30.660 30.660 31.709 -1.049 RESID 349 (V): H 8.540 8.540 8.665 -0.125 RESID 350 (M): N 128.170 128.170 126.790 1.380 RESID 350 (M): C 173.040 173.040 176.615 -3.575 RESID 350 (M): CA 55.400 55.400 56.074 -0.674 RESID 350 (M): CB 32.370 32.370 33.878 -1.508 RESID 350 (M): H 8.010 8.010 8.857 -0.847 RESID 351 (D): N 121.540 121.540 120.101 1.439 RESID 351 (D): C 174.270 174.270 176.726 -2.456 RESID 351 (D): CA 55.060 55.060 55.383 -0.323 RESID 351 (D): CB 39.610 39.610 41.253 -1.643 RESID 352 (G): N 110.480 110.480 107.929 2.551 RESID 352 (G): C 169.810 169.810 173.365 -3.555 RESID 352 (G): CA 43.460 43.460 44.897 -1.437 RESID 352 (G): H 8.430 8.430 8.627 -0.197 RESID 353 (Y): N 116.590 116.590 120.404 -3.814 RESID 353 (Y): C 170.540 170.540 174.039 -3.499 RESID 353 (Y): CA 55.880 55.880 54.480 1.400 RESID 353 (Y): CB 36.450 36.450 38.840 -2.390 RESID 353 (Y): H 7.140 7.140 7.622 -0.482 RESID 355 (M): N 119.690 119.690 122.988 -3.298 RESID 355 (M): C 169.770 169.770 173.642 -3.872 RESID 355 (M): CA 51.790 51.790 52.042 -0.252 RESID 355 (M): CB 34.580 34.580 35.531 -0.951 RESID 355 (M): H 8.320 8.320 7.849 0.471 RESID 357 (I): N 128.410 128.410 124.574 3.836 RESID 357 (I): C 175.580 175.580 177.680 -2.100 RESID 357 (I): CA 64.980 64.980 65.561 -0.581 RESID 357 (I): CB 38.690 38.690 37.666 1.024 RESID 357 (I): H 9.000 9.000 8.636 0.364 RESID 358 (G): N 103.620 103.620 104.454 -0.834 RESID 358 (G): C 172.130 172.130 175.487 -3.357 RESID 358 (G): CA 44.490 44.490 46.233 -1.743 RESID 358 (G): H 8.620 8.620 8.566 0.054 RESID 359 (Q): N 116.900 116.900 118.415 -1.515 RESID 359 (Q): C 172.420 172.420 176.446 -4.026 RESID 359 (Q): CA 55.160 55.160 58.280 -3.120 RESID 359 (Q): CB 27.940 27.940 29.054 -1.114 RESID 359 (Q): H 7.320 7.320 7.759 -0.439 RESID 362 (R): N 123.330 123.330 123.773 -0.443 RESID 362 (R): C 173.930 173.930 176.382 -2.452 RESID 362 (R): CA 58.710 58.710 57.656 1.054 RESID 362 (R): CB 28.120 28.120 28.804 -0.684 RESID 363 (G): N 113.280 113.280 112.333 0.947 RESID 363 (G): C 172.320 172.320 172.488 -0.168 RESID 363 (G): CA 43.440 43.440 44.652 -1.212 RESID 363 (G): H 8.560 8.560 8.080 0.480 RESID 364 (L): N 120.390 120.390 122.144 -1.754 RESID 364 (L): CA 55.550 55.550 51.417 4.133 RESID 364 (L): CB 39.720 39.720 42.386 -2.666 RESID 364 (L): H 7.630 7.630 7.675 -0.045 RESID 366 (A): N 112.730 112.730 120.096 -7.366 RESID 366 (A): C 174.680 174.680 176.758 -2.078 RESID 366 (A): CA 49.610 49.610 51.654 -2.044 RESID 366 (A): CB 19.060 19.060 19.806 -0.746 RESID 366 (A): H 7.000 7.000 8.020 -1.020 RESID 367 (S): N 112.050 112.050 114.681 -2.631 RESID 367 (S): C 173.030 173.030 173.760 -0.730 RESID 367 (S): CA 57.110 57.110 59.646 -2.536 RESID 367 (S): CB 59.200 59.200 61.538 -2.337 RESID 367 (S): H 8.090 8.090 8.773 -0.683 RESID 368 (I): N 114.470 114.470 118.080 -3.610 RESID 368 (I): C 172.110 172.110 174.386 -2.276 RESID 368 (I): CA 60.510 60.510 58.997 1.513 RESID 368 (I): CB 37.590 37.590 39.719 -2.129 RESID 368 (I): H 7.600 7.600 8.170 -0.570 RESID 369 (N): N 114.340 114.340 117.422 -3.082 RESID 369 (N): CA 54.010 54.010 54.358 -0.348 RESID 369 (N): CB 40.450 40.450 42.299 -1.849 RESID 369 (N): H 9.190 9.190 8.923 0.267 RESID 370 (T): N 109.290 109.290 114.048 -4.758 RESID 370 (T): C 167.900 167.900 172.016 -4.116 RESID 370 (T): CA 61.130 61.130 61.889 -0.759 RESID 370 (T): CB 67.520 67.520 72.708 -5.188 RESID 370 (T): H 7.470 7.470 8.012 -0.542 RESID 371 (A): N 126.300 126.300 125.651 0.649 RESID 371 (A): C 172.740 172.740 174.622 -1.882 RESID 371 (A): CA 49.920 49.920 51.837 -1.917 RESID 371 (A): CB 22.420 22.420 21.648 0.772 RESID 371 (A): H 8.670 8.670 8.575 0.095 RESID 372 (Y): N 117.070 117.070 118.859 -1.789 RESID 372 (Y): C 167.960 167.960 172.941 -4.981 RESID 372 (Y): CA 55.360 55.360 56.708 -1.347 RESID 372 (Y): CB 39.450 39.450 40.537 -1.087 RESID 372 (Y): H 8.850 8.850 8.269 0.581 RESID 373 (E): N 122.650 122.650 120.157 2.493 RESID 373 (E): C 172.140 172.140 175.563 -3.423 RESID 373 (E): CA 53.000 53.000 54.847 -1.847 RESID 373 (E): CB 30.020 30.020 31.081 -1.061 RESID 374 (R): N 123.910 123.910 121.860 2.050 RESID 374 (R): C 174.590 174.590 176.533 -1.943 RESID 374 (R): CA 53.660 53.660 54.269 -0.609 RESID 374 (R): CB 29.900 29.900 31.425 -1.525 RESID 375 (K): N 121.670 121.670 119.803 1.867 RESID 375 (K): C 174.370 174.370 177.598 -3.228 RESID 375 (K): CA 58.770 58.770 59.038 -0.268 RESID 375 (K): CB 30.340 30.340 32.473 -2.133 RESID 376 (D): N 114.870 114.870 116.099 -1.229 RESID 376 (D): C 174.310 174.310 177.053 -2.743 RESID 376 (D): CA 52.210 52.210 53.967 -1.757 RESID 376 (D): CB 38.190 38.190 40.294 -2.104 RESID 377 (G): N 109.050 109.050 108.377 0.673 RESID 377 (G): C 171.700 171.700 173.606 -1.906 RESID 377 (G): CA 43.560 43.560 44.995 -1.435 RESID 377 (G): H 7.920 7.920 7.563 0.357 RESID 378 (K): N 119.440 119.440 120.826 -1.386 RESID 378 (K): C 172.100 172.100 175.378 -3.278 RESID 378 (K): CA 55.820 55.820 54.639 1.181 RESID 378 (K): CB 30.130 30.130 33.697 -3.567 RESID 379 (F): N 119.230 119.230 119.603 -0.373 RESID 379 (F): C 171.750 171.750 174.885 -3.135 RESID 379 (F): CA 51.660 51.660 56.408 -4.748 RESID 379 (F): CB 38.840 38.840 38.961 -0.121 RESID 379 (F): H 8.500 8.500 8.526 -0.026 RESID 380 (V): N 123.080 123.080 122.644 0.436 RESID 380 (V): C 171.660 171.660 174.608 -2.948 RESID 380 (V): CA 59.300 59.300 61.023 -1.723 RESID 380 (V): CB 30.940 30.940 31.763 -0.823 RESID 380 (V): H 8.740 8.740 8.733 0.007 RESID 381 (F): N 122.010 122.010 126.444 -4.434 RESID 381 (F): C 172.770 172.770 174.823 -2.053 RESID 381 (F): CA 55.060 55.060 55.931 -0.871 RESID 381 (F): CB 42.870 42.870 41.277 1.593 RESID 381 (F): H 8.710 8.710 9.298 -0.588 RESID 382 (F): N 119.140 119.140 123.359 -4.219 RESID 382 (F): C 173.300 173.300 174.226 -0.926 RESID 382 (F): CA 56.280 56.280 57.350 -1.070 RESID 382 (F): CB 40.680 40.680 42.296 -1.616 RESID 382 (F): H 8.780 8.780 9.511 -0.731 RESID 383 (K): N 121.980 121.980 124.785 -2.805 RESID 383 (K): C 173.400 173.400 176.387 -2.987 RESID 383 (K): CA 56.600 56.600 55.631 0.969 RESID 383 (K): CB 33.860 33.860 34.222 -0.362 RESID 384 (G): N 121.230 121.230 117.173 4.057 RESID 384 (G): C 170.470 170.470 174.144 -3.674 RESID 384 (G): CA 46.330 46.330 46.872 -0.542 RESID 384 (G): H 9.090 9.090 9.027 0.063 RESID 385 (D): N 123.940 123.940 124.289 -0.349 RESID 385 (D): C 172.720 172.720 175.739 -3.019 RESID 385 (D): CA 52.120 52.120 53.859 -1.740 RESID 385 (D): CB 37.900 37.900 41.502 -3.602 RESID 386 (K): N 118.020 118.020 119.493 -1.473 RESID 386 (K): C 172.130 172.130 174.790 -2.660 RESID 386 (K): CA 53.240 53.240 54.675 -1.435 RESID 386 (K): CB 36.030 36.030 34.776 1.254 RESID 387 (H): N 112.460 112.460 117.347 -4.887 RESID 387 (H): C 169.230 169.230 173.024 -3.794 RESID 387 (H): CA 53.270 53.270 54.104 -0.834 RESID 387 (H): CB 30.880 30.880 32.612 -1.732 RESID 387 (H): H 8.180 8.180 8.658 -0.478 RESID 388 (W): N 121.170 121.170 121.140 0.030 RESID 388 (W): C 170.610 170.610 174.565 -3.955 RESID 388 (W): CA 58.100 58.100 56.018 2.082 RESID 388 (W): CB 34.210 34.210 33.101 1.109 RESID 388 (W): H 9.160 9.160 9.199 -0.039 RESID 389 (V): CA 59.630 59.630 60.630 -1.000 RESID 389 (V): CB 31.780 31.780 32.501 -0.721 RESID 391 (D): N 121.310 121.310 126.080 -4.770 RESID 391 (D): C 173.460 173.460 176.312 -2.852 RESID 391 (D): CA 51.080 51.080 53.840 -2.760 RESID 391 (D): CB 39.890 39.890 40.966 -1.076 RESID 392 (E): N 124.540 124.540 124.965 -0.425 RESID 392 (E): CA 58.220 58.220 59.284 -1.064 RESID 394 (S): N 116.210 116.210 115.859 0.351 RESID 394 (S): C 170.920 170.920 172.810 -1.890 RESID 394 (S): CA 56.680 56.680 57.358 -0.678 RESID 394 (S): CB 62.780 62.780 64.838 -2.058 RESID 394 (S): H 8.210 8.210 7.792 0.418 RESID 395 (L): N 133.510 133.510 126.874 6.636 RESID 395 (L): C 173.970 173.970 176.181 -2.211 RESID 395 (L): CA 54.170 54.170 53.756 0.414 RESID 395 (L): CB 39.540 39.540 42.589 -3.049 RESID 395 (L): H 8.640 8.640 8.500 0.140 RESID 396 (E): N 130.330 130.330 127.074 3.256 RESID 396 (E): C 171.360 171.360 174.691 -3.331 RESID 396 (E): CA 54.100 54.100 54.874 -0.774 RESID 396 (E): CB 28.120 28.120 29.341 -1.221 RESID 398 (G): N 109.700 109.700 109.694 0.006 RESID 398 (G): CA 44.040 44.040 44.701 -0.661 RESID 398 (G): H 8.540 8.540 8.651 -0.111 RESID 399 (Y): N 117.160 117.160 120.159 -2.999 RESID 399 (Y): C 170.500 170.500 173.988 -3.488 RESID 399 (Y): CA 55.970 55.970 54.704 1.266 RESID 399 (Y): CB 36.750 36.750 38.974 -2.224 RESID 399 (Y): H 7.290 7.290 7.893 -0.603 RESID 401 (K): N 116.010 116.010 120.170 -4.160 RESID 401 (K): C 173.160 173.160 175.401 -2.241 RESID 401 (K): CA 53.050 53.050 54.372 -1.322 RESID 401 (K): CB 36.600 36.600 35.647 0.953 RESID 402 (H): N 125.670 125.670 118.317 7.353 RESID 402 (H): C 175.960 175.960 177.471 -1.511 RESID 402 (H): CA 56.810 56.810 57.182 -0.372 RESID 402 (H): CB 29.700 29.700 30.355 -0.655 RESID 402 (H): H 9.090 9.090 8.427 0.663 RESID 403 (I): N 125.460 125.460 121.912 3.548 RESID 403 (I): C 175.500 175.500 177.512 -2.012 RESID 403 (I): CA 64.820 64.820 65.680 -0.860 RESID 403 (I): CB 36.370 36.370 37.502 -1.131 RESID 403 (I): H 8.360 8.360 8.214 0.146 RESID 405 (E): N 115.940 115.940 118.023 -2.083 RESID 405 (E): C 175.530 175.530 177.325 -1.795 RESID 405 (E): CA 55.550 55.550 57.574 -2.024 RESID 405 (E): CB 27.770 27.770 29.719 -1.949 RESID 406 (L): N 122.370 122.370 119.455 2.915 RESID 406 (L): C 173.990 173.990 176.942 -2.952 RESID 406 (L): CA 56.460 56.460 55.747 0.713 RESID 406 (L): CB 40.450 40.450 43.373 -2.923 RESID 406 (L): H 7.790 7.790 7.456 0.334 RESID 407 (G): N 100.420 100.420 104.422 -4.002 RESID 407 (G): C 168.370 168.370 172.032 -3.662 RESID 407 (G): CA 43.710 43.710 45.086 -1.376 RESID 407 (G): H 6.570 6.570 7.255 -0.685 RESID 408 (R): N 119.880 119.880 122.289 -2.409 RESID 408 (R): C 174.320 174.320 176.819 -2.499 RESID 408 (R): CA 55.360 55.360 55.060 0.300 RESID 408 (R): CB 30.230 30.230 30.505 -0.275 RESID 409 (G): N 110.180 110.180 113.943 -3.763 RESID 409 (G): C 171.480 171.480 174.409 -2.929 RESID 409 (G): CA 44.660 44.660 44.452 0.208 RESID 409 (G): H 8.470 8.470 8.607 -0.137 RESID 410 (L): N 120.260 120.260 121.905 -1.645 RESID 410 (L): C 171.460 171.460 175.384 -3.924 RESID 410 (L): CA 51.350 51.350 53.441 -2.091 RESID 410 (L): CB 39.050 39.050 41.345 -2.295 RESID 410 (L): H 7.370 7.370 7.366 0.004 RESID 412 (T): N 107.350 107.350 113.309 -5.959 RESID 412 (T): C 171.370 171.370 174.278 -2.908 RESID 412 (T): CA 60.430 60.430 62.338 -1.908 RESID 412 (T): CB 68.450 68.450 68.295 0.155 RESID 412 (T): H 8.020 8.020 8.483 -0.463 RESID 413 (D): N 119.010 119.010 120.247 -1.237 RESID 413 (D): C 171.650 171.650 176.238 -4.588 RESID 413 (D): CA 53.640 53.640 54.887 -1.247 RESID 413 (D): CB 39.170 39.170 41.698 -2.528 RESID 414 (K): N 116.840 116.840 117.753 -0.913 RESID 414 (K): C 169.410 169.410 174.483 -5.073 RESID 414 (K): CA 54.200 54.200 55.636 -1.436 RESID 414 (K): CB 31.610 31.610 34.924 -3.314 RESID 415 (I): N 118.470 118.470 118.874 -0.404 RESID 415 (I): C 172.080 172.080 175.025 -2.945 RESID 415 (I): CA 58.060 58.060 59.409 -1.349 RESID 415 (I): CB 38.030 38.030 40.105 -2.075 RESID 415 (I): H 8.990 8.990 8.521 0.469 RESID 416 (D): N 122.450 122.450 123.883 -1.433 RESID 416 (D): C 172.090 172.090 175.443 -3.353 RESID 416 (D): CA 56.180 56.180 55.699 0.481 RESID 416 (D): CB 40.360 40.360 43.843 -3.483 RESID 417 (A): N 113.150 113.150 120.293 -7.143 RESID 417 (A): C 171.870 171.870 174.966 -3.096 RESID 417 (A): CA 50.320 50.320 51.988 -1.668 RESID 417 (A): CB 19.100 19.100 22.735 -3.635 RESID 417 (A): H 7.370 7.370 7.741 -0.371 RESID 418 (A): N 124.680 124.680 122.867 1.813 RESID 418 (A): C 171.250 171.250 175.185 -3.935 RESID 418 (A): CA 49.990 49.990 51.091 -1.101 RESID 418 (A): CB 21.570 21.570 20.707 0.863 RESID 418 (A): H 8.000 8.000 8.415 -0.415 RESID 419 (L): N 123.840 123.840 125.632 -1.792 RESID 419 (L): C 171.530 171.530 174.521 -2.991 RESID 419 (L): CA 52.160 52.160 53.311 -1.151 RESID 419 (L): CB 44.410 44.410 45.555 -1.145 RESID 419 (L): H 8.770 8.770 8.825 -0.055 RESID 420 (F): N 128.490 128.490 128.270 0.220 RESID 420 (F): C 171.110 171.110 174.863 -3.753 RESID 420 (F): CA 57.140 57.140 56.390 0.750 RESID 420 (F): CB 38.020 38.020 40.156 -2.136 RESID 420 (F): H 8.970 8.970 8.723 0.247 RESID 421 (W): N 134.400 134.400 131.865 2.535 RESID 421 (W): C 170.620 170.620 175.753 -5.133 RESID 421 (W): CA 54.450 54.450 56.955 -2.505 RESID 421 (W): CB 27.920 27.920 29.279 -1.359 RESID 421 (W): H 8.980 8.980 9.238 -0.258 RESID 422 (M): N 124.640 124.640 125.558 -0.918 RESID 422 (M): C 171.890 171.890 174.985 -3.095 RESID 422 (M): CA 58.440 58.440 60.309 -1.869 RESID 422 (M): CB 29.010 29.010 29.864 -0.854 RESID 422 (M): H 6.990 6.990 7.865 -0.875 RESID 424 (N): N 108.180 108.180 113.490 -5.310 RESID 424 (N): C 173.660 173.660 176.780 -3.120 RESID 424 (N): CA 50.510 50.510 52.968 -2.458 RESID 424 (N): CB 38.140 38.140 39.803 -1.663 RESID 424 (N): H 6.970 6.970 8.103 -1.133 RESID 425 (G): N 109.250 109.250 109.159 0.091 RESID 425 (G): C 171.710 171.710 173.868 -2.158 RESID 425 (G): CA 45.650 45.650 45.063 0.587 RESID 425 (G): H 8.190 8.190 8.699 -0.509 RESID 426 (K): N 121.410 121.410 121.707 -0.297 RESID 426 (K): C 170.680 170.680 175.548 -4.868 RESID 426 (K): CA 53.910 53.910 55.230 -1.320 RESID 426 (K): CB 32.100 32.100 33.976 -1.876 RESID 427 (T): N 115.760 115.760 118.048 -2.288 RESID 427 (T): C 170.690 170.690 173.628 -2.938 RESID 427 (T): CA 60.170 60.170 61.852 -1.682 RESID 427 (T): CB 69.720 69.720 69.553 0.167 RESID 427 (T): H 7.970 7.970 8.359 -0.389 RESID 428 (Y): N 124.420 124.420 124.723 -0.303 RESID 428 (Y): C 171.450 171.450 174.481 -3.031 RESID 428 (Y): CA 54.820 54.820 55.979 -1.159 RESID 428 (Y): CB 39.570 39.570 39.012 0.558 RESID 428 (Y): H 9.400 9.400 9.347 0.053 RESID 429 (F): N 119.010 119.010 123.464 -4.454 RESID 429 (F): C 172.380 172.380 174.745 -2.365 RESID 429 (F): CA 53.640 53.640 57.676 -4.036 RESID 429 (F): CB 40.240 40.240 40.113 0.127 RESID 429 (F): H 8.550 8.550 9.135 -0.585 RESID 430 (F): N 122.000 122.000 124.320 -2.320 RESID 430 (F): C 172.420 172.420 174.204 -1.784 RESID 430 (F): CA 56.280 56.280 57.097 -0.817 RESID 430 (F): CB 39.400 39.400 40.917 -1.517 RESID 430 (F): H 9.260 9.260 9.436 -0.176 RESID 431 (R): N 123.290 123.290 124.098 -0.808 RESID 431 (R): C 173.080 173.080 176.671 -3.591 RESID 431 (R): CA 53.920 53.920 54.494 -0.574 RESID 431 (R): CB 30.370 30.370 31.838 -1.468 RESID 432 (G): N 121.860 121.860 118.450 3.410 RESID 432 (G): C 171.980 171.980 173.715 -1.735 RESID 432 (G): CA 46.490 46.490 47.139 -0.649 RESID 432 (G): H 9.930 9.930 9.944 -0.014 RESID 433 (N): N 127.000 127.000 122.620 4.380 RESID 433 (N): C 172.050 172.050 174.464 -2.414 RESID 433 (N): CA 50.730 50.730 52.302 -1.572 RESID 433 (N): CB 36.350 36.350 39.302 -2.952 RESID 433 (N): H 8.440 8.440 8.326 0.114 RESID 434 (K): N 119.690 119.690 121.180 -1.490 RESID 434 (K): C 172.350 172.350 174.289 -1.939 RESID 434 (K): CA 53.660 53.660 55.170 -1.510 RESID 434 (K): CB 36.440 36.440 36.109 0.331 RESID 435 (Y): N 116.080 116.080 120.507 -4.427 RESID 435 (Y): C 169.690 169.690 173.768 -4.078 RESID 435 (Y): CA 54.850 54.850 55.454 -0.604 RESID 435 (Y): CB 41.040 41.040 41.279 -0.239 RESID 435 (Y): H 8.840 8.840 9.064 -0.224 RESID 436 (Y): N 118.380 118.380 122.296 -3.916 RESID 436 (Y): C 170.720 170.720 174.771 -4.051 RESID 436 (Y): CA 56.300 56.300 56.337 -0.037 RESID 436 (Y): CB 39.600 39.600 41.570 -1.970 RESID 436 (Y): H 9.200 9.200 9.719 -0.519 RESID 437 (R): N 124.500 124.500 125.005 -0.505 RESID 437 (R): C 169.600 169.600 174.844 -5.244 RESID 437 (R): CA 54.200 54.200 54.650 -0.450 RESID 437 (R): CB 29.870 29.870 30.588 -0.718 RESID 438 (F): N 130.100 130.100 128.224 1.876 RESID 438 (F): C 169.500 169.500 173.351 -3.851 RESID 438 (F): CA 56.250 56.250 56.797 -0.547 RESID 438 (F): CB 41.900 41.900 40.982 0.918 RESID 438 (F): H 9.480 9.480 9.311 0.169 RESID 439 (N): N 125.960 125.960 127.025 -1.065 RESID 439 (N): C 172.650 172.650 175.277 -2.627 RESID 439 (N): CA 50.680 50.680 51.257 -0.577 RESID 439 (N): CB 37.910 37.910 38.714 -0.804 RESID 439 (N): H 7.610 7.610 8.454 -0.844 RESID 440 (E): N 125.770 125.770 125.470 0.300 RESID 440 (E): C 175.540 175.540 177.446 -1.906 RESID 440 (E): CA 57.760 57.760 59.368 -1.608 RESID 440 (E): CB 28.320 28.320 29.398 -1.078 RESID 441 (E): N 119.290 119.290 117.594 1.696 RESID 441 (E): C 175.520 175.520 178.089 -2.569 RESID 441 (E): CA 58.290 58.290 58.315 -0.025 RESID 441 (E): CB 27.540 27.540 29.488 -1.948 RESID 442 (L): N 117.230 117.230 116.540 0.690 RESID 442 (L): C 173.760 173.760 177.007 -3.247 RESID 442 (L): CA 53.190 53.190 54.589 -1.399 RESID 442 (L): CB 40.410 40.410 42.701 -2.291 RESID 442 (L): H 7.240 7.240 7.630 -0.390 RESID 443 (R): N 115.940 115.940 115.014 0.926 RESID 443 (R): C 172.310 172.310 174.754 -2.444 RESID 443 (R): CA 55.520 55.520 57.022 -1.502 RESID 443 (R): CB 24.640 24.640 28.163 -3.522 RESID 444 (A): N 118.710 118.710 118.422 0.288 RESID 444 (A): C 173.970 173.970 175.643 -1.673 RESID 444 (A): CA 50.190 50.190 51.174 -0.984 RESID 444 (A): CB 20.880 20.880 22.786 -1.906 RESID 444 (A): H 6.940 6.940 7.310 -0.370 RESID 445 (V): N 124.050 124.050 119.140 4.910 RESID 445 (V): C 172.770 172.770 175.987 -3.217 RESID 445 (V): CA 61.800 61.800 62.606 -0.806 RESID 445 (V): CB 31.490 31.490 31.822 -0.332 RESID 445 (V): H 8.190 8.190 8.315 -0.125 RESID 446 (D): N 128.650 128.650 126.379 2.271 RESID 446 (D): C 174.230 174.230 176.162 -1.932 RESID 446 (D): CA 54.170 54.170 54.670 -0.500 RESID 446 (D): CB 40.640 40.640 41.688 -1.048 RESID 447 (S): N 115.550 115.550 115.382 0.168 RESID 447 (S): CA 59.650 59.650 59.306 0.344 RESID 447 (S): CB 62.220 62.220 63.866 -1.646 RESID 447 (S): H 8.400 8.400 8.166 0.234 RESID 448 (E): N 116.070 116.070 120.429 -4.359 RESID 448 (E): C 171.320 171.320 173.882 -2.562 RESID 448 (E): CA 56.740 56.740 57.344 -0.604 RESID 448 (E): CB 25.820 25.820 29.105 -3.285 RESID 449 (Y): N 116.070 116.070 116.908 -0.838 RESID 449 (Y): C 170.400 170.400 173.961 -3.561 RESID 449 (Y): CA 55.960 55.960 55.412 0.548 RESID 449 (Y): CB 36.930 36.930 40.269 -3.338 RESID 449 (Y): H 7.450 7.450 7.793 -0.343 RESID 451 (K): N 118.500 118.500 117.206 1.294 RESID 451 (K): C 171.490 171.490 175.208 -3.718 RESID 451 (K): CA 53.420 53.420 54.366 -0.946 RESID 451 (K): CB 35.480 35.480 35.305 0.175 RESID 452 (N): N 120.060 120.060 119.375 0.685 RESID 452 (N): C 173.910 173.910 177.055 -3.145 RESID 452 (N): CA 52.780 52.780 53.458 -0.678 RESID 452 (N): CB 38.880 38.880 38.562 0.318 RESID 452 (N): H 8.480 8.480 8.432 0.048 RESID 453 (I): N 124.000 124.000 126.989 -2.989 RESID 453 (I): C 173.170 173.170 176.745 -3.575 RESID 453 (I): CA 63.060 63.060 63.445 -0.385 RESID 453 (I): CB 38.930 38.930 38.296 0.634 RESID 453 (I): H 8.390 8.390 9.036 -0.646 RESID 454 (K): N 123.470 123.470 119.419 4.051 RESID 454 (K): C 174.400 174.400 177.481 -3.081 RESID 454 (K): CA 57.370 57.370 58.483 -1.113 RESID 454 (K): CB 30.070 30.070 32.000 -1.930 RESID 455 (V): N 118.870 118.870 116.373 2.497 RESID 455 (V): CA 64.620 64.620 64.837 -0.217 RESID 455 (V): CB 31.280 31.280 31.495 -0.215 RESID 455 (V): H 7.440 7.440 7.403 0.037 RESID 458 (G): N 113.440 113.440 113.134 0.306 RESID 458 (G): C 171.660 171.660 174.395 -2.735 RESID 458 (G): CA 43.320 43.320 44.915 -1.595 RESID 458 (G): H 8.570 8.570 8.622 -0.052 RESID 459 (I): N 125.290 125.290 124.459 0.831 RESID 459 (I): C 171.640 171.640 174.353 -2.713 RESID 459 (I): CA 50.850 50.850 57.376 -6.526 RESID 459 (I): CB 40.940 40.940 37.101 3.839 RESID 459 (I): H 7.920 7.920 7.807 0.113 RESID 461 (E): N 112.780 112.780 121.493 -8.713 RESID 461 (E): C 173.420 173.420 176.088 -2.668 RESID 461 (E): CA 54.490 54.490 56.879 -2.389 RESID 461 (E): CB 28.310 28.310 30.052 -1.742 RESID 462 (S): N 112.080 112.080 115.998 -3.918 RESID 462 (S): C 173.440 173.440 172.552 0.888 RESID 462 (S): CA 57.140 57.140 58.704 -1.564 RESID 462 (S): CB 61.250 61.250 61.501 -0.251 RESID 462 (S): H 8.430 8.430 8.565 -0.135 RESID 464 (R): N 112.600 112.600 118.403 -5.803 RESID 464 (R): C 175.580 175.580 174.935 0.645 RESID 464 (R): CA 53.890 53.890 54.866 -0.976 RESID 464 (R): CB 30.160 30.160 32.576 -2.416 RESID 465 (G): N 107.330 107.330 106.279 1.051 RESID 465 (G): C 169.370 169.370 172.034 -2.664 RESID 465 (G): CA 44.460 44.460 45.949 -1.489 RESID 465 (G): H 7.830 7.830 7.764 0.066 RESID 466 (S): N 118.470 118.470 117.829 0.641 RESID 466 (S): C 170.800 170.800 173.190 -2.390 RESID 466 (S): CA 55.030 55.030 57.073 -2.043 RESID 466 (S): CB 63.420 63.420 64.029 -0.609 RESID 466 (S): H 9.370 9.370 8.588 0.782 RESID 467 (F): N 119.370 119.370 120.505 -1.135 RESID 467 (F): C 170.940 170.940 174.044 -3.104 RESID 467 (F): CA 54.910 54.910 55.928 -1.018 RESID 467 (F): CB 38.560 38.560 41.931 -3.371 RESID 467 (F): H 8.050 8.050 8.590 -0.540 RESID 468 (M): N 121.000 121.000 123.284 -2.284 RESID 468 (M): C 174.340 174.340 176.077 -1.737 RESID 468 (M): CA 54.890 54.890 54.960 -0.070 RESID 468 (M): CB 33.420 33.420 34.575 -1.155 RESID 468 (M): H 9.290 9.290 8.782 0.508 RESID 469 (G): N 109.250 109.250 110.572 -1.322 RESID 469 (G): C 172.270 172.270 175.576 -3.306 RESID 469 (G): CA 44.080 44.080 44.511 -0.431 RESID 469 (G): H 8.890 8.890 8.711 0.179 RESID 471 (D): N 119.270 119.270 118.789 0.481 RESID 471 (D): C 173.540 173.540 176.262 -2.722 RESID 471 (D): CA 52.330 52.330 53.642 -1.312 RESID 471 (D): CB 40.220 40.220 40.727 -0.507 RESID 473 (V): N 123.700 123.700 115.026 8.674 RESID 473 (V): C 172.150 172.150 175.323 -3.173 RESID 473 (V): CA 64.390 64.390 64.494 -0.104 RESID 473 (V): CB 30.340 30.340 32.736 -2.396 RESID 473 (V): H 8.160 8.160 8.054 0.106 RESID 474 (F): N 115.610 115.610 118.453 -2.843 RESID 474 (F): C 173.070 173.070 174.319 -1.249 RESID 474 (F): CA 55.170 55.170 56.052 -0.882 RESID 474 (F): CB 41.090 41.090 39.911 1.179 RESID 474 (F): H 7.700 7.700 8.939 -1.239 RESID 475 (T): N 119.160 119.160 120.342 -1.182 RESID 475 (T): C 169.600 169.600 172.819 -3.219 RESID 475 (T): CA 61.740 61.740 61.395 0.345 RESID 475 (T): CB 69.930 69.930 70.503 -0.573 RESID 475 (T): H 9.230 9.230 9.159 0.071 RESID 476 (Y): N 124.650 124.650 123.552 1.098 RESID 476 (Y): C 171.710 171.710 174.535 -2.825 RESID 476 (Y): CA 55.920 55.920 55.907 0.013 RESID 476 (Y): CB 39.570 39.570 40.120 -0.550 RESID 476 (Y): H 9.090 9.090 9.024 0.066 RESID 477 (F): N 116.510 116.510 122.445 -5.935 RESID 477 (F): C 172.140 172.140 174.436 -2.296 RESID 477 (F): CA 55.440 55.440 56.749 -1.309 RESID 477 (F): CB 41.910 41.910 42.735 -0.825 RESID 477 (F): H 8.560 8.560 9.567 -1.007 RESID 478 (Y): N 121.900 121.900 125.816 -3.916 RESID 478 (Y): C 171.560 171.560 173.608 -2.048 RESID 478 (Y): CA 55.640 55.640 56.944 -1.304 RESID 478 (Y): CB 41.640 41.640 42.464 -0.824 RESID 478 (Y): H 8.900 8.900 9.347 -0.447 RESID 479 (K): N 127.120 127.120 128.430 -1.310 RESID 479 (K): C 174.000 174.000 175.233 -1.233 RESID 479 (K): CA 57.780 57.780 56.087 1.693 RESID 479 (K): CB 34.960 34.960 34.600 0.360 RESID 482 (K): N 123.810 123.810 119.466 4.344 RESID 482 (K): C 170.590 170.590 175.071 -4.481 RESID 482 (K): CA 54.310 54.310 55.600 -1.290 RESID 482 (K): CB 35.710 35.710 34.681 1.029 RESID 483 (Y): N 113.720 113.720 117.511 -3.791 RESID 483 (Y): C 169.810 169.810 173.459 -3.649 RESID 483 (Y): CA 54.790 54.790 55.571 -0.781 RESID 483 (Y): CB 41.920 41.920 42.105 -0.185 RESID 483 (Y): H 8.390 8.390 8.599 -0.209 RESID 484 (W): N 120.770 120.770 122.623 -1.853 RESID 484 (W): C 170.690 170.690 175.233 -4.543 RESID 484 (W): CA 57.990 57.990 56.027 1.963 RESID 484 (W): CB 33.890 33.890 33.616 0.274 RESID 484 (W): H 9.390 9.390 9.673 -0.283 RESID 486 (F): N 130.520 130.520 127.933 2.587 RESID 486 (F): C 170.400 170.400 173.380 -2.980 RESID 486 (F): CA 57.120 57.120 56.755 0.365 RESID 486 (F): CB 40.990 40.990 40.918 0.072 RESID 486 (F): H 9.770 9.770 9.431 0.339 RESID 487 (N): N 127.350 127.350 127.075 0.275 RESID 487 (N): C 171.720 171.720 175.826 -4.106 RESID 487 (N): CA 51.960 51.960 52.220 -0.260 RESID 487 (N): CB 38.330 38.330 38.815 -0.485 RESID 487 (N): H 7.990 7.990 8.140 -0.150 RESID 488 (N): N 125.310 125.310 126.510 -1.200 RESID 488 (N): C 172.670 172.670 176.936 -4.266 RESID 488 (N): CA 54.580 54.580 55.770 -1.190 RESID 488 (N): CB 37.510 37.510 38.114 -0.604 RESID 488 (N): H 8.790 8.790 9.003 -0.213 RESID 489 (Q): N 118.250 118.250 118.978 -0.728 RESID 489 (Q): C 174.930 174.930 176.882 -1.952 RESID 489 (Q): CA 56.590 56.590 58.130 -1.540 RESID 489 (Q): CB 26.950 26.950 28.971 -2.021 RESID 489 (Q): H 8.350 8.350 8.015 0.335 RESID 490 (K): N 117.080 117.080 117.084 -0.004 RESID 490 (K): C 172.560 172.560 176.687 -4.127 RESID 490 (K): CA 55.200 55.200 55.817 -0.617 RESID 490 (K): CB 32.190 32.190 33.731 -1.541 RESID 491 (L): N 116.330 116.330 118.651 -2.321 RESID 491 (L): C 172.100 172.100 174.531 -2.431 RESID 491 (L): CA 54.410 54.410 55.785 -1.375 RESID 491 (L): CB 36.110 36.110 41.027 -4.917 RESID 491 (L): H 7.720 7.720 8.111 -0.391 RESID 492 (K): N 112.210 112.210 116.785 -4.575 RESID 492 (K): C 174.000 174.000 174.816 -0.816 RESID 492 (K): CA 53.920 53.920 54.645 -0.725 RESID 492 (K): CB 35.050 35.050 36.499 -1.449 RESID 493 (V): N 124.290 124.290 124.685 -0.395 RESID 493 (V): C 172.770 172.770 176.156 -3.386 RESID 493 (V): CA 62.620 62.620 63.102 -0.482 RESID 493 (V): CB 31.040 31.040 31.309 -0.269 RESID 493 (V): H 8.140 8.140 8.560 -0.420 RESID 494 (E): N 127.400 127.400 128.335 -0.935 RESID 494 (E): C 171.240 171.240 174.946 -3.706 RESID 494 (E): CA 53.900 53.900 55.546 -1.646 RESID 494 (E): CB 29.460 29.460 29.705 -0.245 RESID 496 (G): N 110.170 110.170 107.263 2.907 RESID 496 (G): C 170.340 170.340 173.114 -2.774 RESID 496 (G): CA 43.790 43.790 45.004 -1.214 RESID 496 (G): H 8.380 8.380 8.826 -0.446 RESID 497 (Y): N 116.700 116.700 120.264 -3.564 RESID 497 (Y): C 170.680 170.680 174.077 -3.397 RESID 497 (Y): CA 55.880 55.880 54.797 1.083 RESID 497 (Y): CB 37.070 37.070 39.375 -2.305 RESID 497 (Y): H 7.100 7.100 7.889 -0.789 RESID 499 (K): N 118.550 118.550 116.960 1.590 RESID 499 (K): C 172.160 172.160 174.874 -2.714 RESID 499 (K): CA 53.450 53.450 54.819 -1.369 RESID 499 (K): CB 35.360 35.360 34.652 0.708 RESID 501 (A): N 132.310 132.310 131.179 1.131 RESID 501 (A): C 176.620 176.620 178.995 -2.375 RESID 501 (A): CA 52.770 52.770 54.516 -1.746 RESID 501 (A): CB 16.730 16.730 19.107 -2.377 RESID 501 (A): H 8.910 8.910 9.355 -0.445 RESID 502 (L): N 116.370 116.370 119.453 -3.083 RESID 502 (L): C 174.590 174.590 178.337 -3.747 RESID 502 (L): CA 56.520 56.520 58.492 -1.972 RESID 502 (L): CB 38.500 38.500 41.840 -3.340 RESID 502 (L): H 7.090 7.090 7.753 -0.663 RESID 503 (R): N 117.390 117.390 118.813 -1.423 RESID 503 (R): C 175.440 175.440 176.739 -1.299 RESID 503 (R): CA 56.350 56.350 58.411 -2.061 RESID 503 (R): CB 29.270 29.270 29.902 -0.632 RESID 504 (D): N 115.000 115.000 117.391 -2.391 RESID 504 (D): C 174.190 174.190 176.392 -2.202 RESID 504 (D): CA 55.030 55.030 56.200 -1.170 RESID 504 (D): CB 38.490 38.490 42.150 -3.660 RESID 505 (W): N 116.270 116.270 118.402 -2.132 RESID 505 (W): C 174.200 174.200 177.166 -2.966 RESID 505 (W): CA 53.970 53.970 57.882 -3.912 RESID 505 (W): CB 29.670 29.670 30.599 -0.930 RESID 505 (W): H 7.620 7.620 8.029 -0.409 RESID 506 (M): N 109.460 109.460 114.586 -5.126 RESID 506 (M): C 172.980 172.980 177.758 -4.778 RESID 506 (M): CA 52.640 52.640 55.298 -2.658 RESID 506 (M): CB 29.630 29.630 32.556 -2.926 RESID 506 (M): H 6.430 6.430 7.636 -1.206 RESID 507 (G): N 106.190 106.190 105.414 0.776 RESID 507 (G): C 173.360 173.360 174.643 -1.283 RESID 507 (G): CA 45.630 45.630 45.342 0.288 RESID 507 (G): H 7.870 7.870 7.882 -0.012 RESID 508 (C): N 119.500 119.500 120.863 -1.363 RESID 508 (C): C 170.150 170.150 173.099 -2.949 RESID 508 (C): CA 53.990 53.990 56.407 -2.417 RESID 508 (C): CB 39.270 39.270 27.575 11.695 RESID 508 (C): H 7.790 7.790 8.139 -0.349 N HA C CA CB H RESID 320 (D): -1.582 ----- -1.423 -0.963 -2.683 ----- RESID 321 (G): -2.883 ----- -3.096 0.362 ----- 0.141 RESID 322 (N): -0.993 ----- -2.554 -1.817 -2.405 1.223 RESID 323 (F): -3.344 ----- -1.764 -2.069 -3.524 -1.743 RESID 324 (D): 3.832 ----- -2.434 0.653 -3.039 ----- RESID 325 (T): -6.878 ----- -3.400 -1.906 -5.722 -0.297 RESID 326 (V): -1.612 ----- -3.210 -0.316 0.374 -0.652 RESID 327 (A): -0.996 ----- -2.626 -1.701 -0.390 0.803 RESID 328 (M): 1.514 ----- -2.685 -2.237 ----- -0.782 RESID 329 (L): -0.386 ----- -4.001 -1.780 -3.976 -0.487 RESID 330 (R): 5.477 ----- -2.418 -2.050 ----- ----- RESID 331 (G): 0.472 ----- -3.719 -0.482 ----- -0.151 RESID 332 (E): -0.770 ----- -3.928 -1.631 0.242 ----- RESID 333 (M): 0.052 ----- -2.894 -0.538 -1.237 -0.349 RESID 334 (F): 0.217 ----- -2.861 -1.593 1.271 0.186 RESID 335 (V): -0.593 ----- -2.648 -0.948 0.743 -0.337 RESID 336 (F): -3.408 ----- -0.718 -0.293 -1.881 -1.058 RESID 337 (K): 0.681 ----- -5.354 0.376 0.392 ----- RESID 338 (E): 6.585 ----- -1.778 -1.216 -3.310 ----- RESID 339 (R): 3.845 ----- -2.887 0.176 -1.711 ----- RESID 340 (W): 2.543 ----- -2.896 0.089 -1.444 0.534 RESID 341 (F): -0.714 ----- -3.470 -0.444 -0.215 0.427 RESID 342 (W): -4.558 ----- -3.654 -0.039 -0.365 0.135 RESID 344 (V): -2.469 ----- -3.048 -1.788 1.023 -0.154 RESID 345 (R): -3.134 ----- -2.203 0.842 1.890 ----- RESID 346 (N): 0.732 ----- ----- -0.269 ----- 0.589 RESID 347 (N): 0.514 ----- -2.632 -2.889 -1.596 -0.128 RESID 348 (Q): -0.807 ----- -2.546 -1.536 -2.395 -0.619 RESID 349 (V): 0.591 ----- -1.570 -0.107 -1.049 -0.125 RESID 350 (M): 1.380 ----- -3.575 -0.674 -1.508 -0.847 RESID 351 (D): 1.439 ----- -2.456 -0.323 -1.643 ----- RESID 352 (G): 2.551 ----- -3.555 -1.437 ----- -0.197 RESID 353 (Y): -3.814 ----- -3.499 1.400 -2.390 -0.482 RESID 355 (M): -3.298 ----- -3.872 -0.252 -0.951 0.471 RESID 357 (I): 3.836 ----- -2.100 -0.581 1.024 0.364 RESID 358 (G): -0.834 ----- -3.357 -1.743 ----- 0.054 RESID 359 (Q): -1.515 ----- -4.026 -3.120 -1.114 -0.439 RESID 362 (R): -0.443 ----- -2.452 1.054 -0.684 ----- RESID 363 (G): 0.947 ----- -0.168 -1.212 ----- 0.480 RESID 364 (L): -1.754 ----- ----- 4.133 -2.666 -0.045 RESID 366 (A): -7.366 ----- -2.078 -2.044 -0.746 -1.020 RESID 367 (S): -2.631 ----- -0.730 -2.536 -2.337 -0.683 RESID 368 (I): -3.610 ----- -2.276 1.513 -2.129 -0.570 RESID 369 (N): -3.082 ----- ----- -0.348 -1.849 0.267 RESID 370 (T): -4.758 ----- -4.116 -0.759 -5.188 -0.542 RESID 371 (A): 0.649 ----- -1.882 -1.917 0.772 0.095 RESID 372 (Y): -1.789 ----- -4.981 -1.347 -1.087 0.581 RESID 373 (E): 2.493 ----- -3.423 -1.847 -1.061 ----- RESID 374 (R): 2.050 ----- -1.943 -0.609 -1.525 ----- RESID 375 (K): 1.867 ----- -3.228 -0.268 -2.133 ----- RESID 376 (D): -1.229 ----- -2.743 -1.757 -2.104 ----- RESID 377 (G): 0.673 ----- -1.906 -1.435 ----- 0.357 RESID 378 (K): -1.386 ----- -3.278 1.181 -3.567 ----- RESID 379 (F): -0.373 ----- -3.135 -4.748 -0.121 -0.026 RESID 380 (V): 0.436 ----- -2.948 -1.723 -0.823 0.007 RESID 381 (F): -4.434 ----- -2.053 -0.871 1.593 -0.588 RESID 382 (F): -4.219 ----- -0.926 -1.070 -1.616 -0.731 RESID 383 (K): -2.805 ----- -2.987 0.969 -0.362 ----- RESID 384 (G): 4.057 ----- -3.674 -0.542 ----- 0.063 RESID 385 (D): -0.349 ----- -3.019 -1.740 -3.602 ----- RESID 386 (K): -1.473 ----- -2.660 -1.435 1.254 ----- RESID 387 (H): -4.887 ----- -3.794 -0.834 -1.732 -0.478 RESID 388 (W): 0.030 ----- -3.955 2.082 1.109 -0.039 RESID 389 (V): ----- ----- ----- -1.000 -0.721 ----- RESID 391 (D): -4.770 ----- -2.852 -2.760 -1.076 ----- RESID 392 (E): -0.425 ----- ----- -1.064 ----- ----- RESID 394 (S): 0.351 ----- -1.890 -0.678 -2.058 0.418 RESID 395 (L): 6.636 ----- -2.211 0.414 -3.049 0.140 RESID 396 (E): 3.256 ----- -3.331 -0.774 -1.221 ----- RESID 398 (G): 0.006 ----- ----- -0.661 ----- -0.111 RESID 399 (Y): -2.999 ----- -3.488 1.266 -2.224 -0.603 RESID 401 (K): -4.160 ----- -2.241 -1.322 0.953 ----- RESID 402 (H): 7.353 ----- -1.511 -0.372 -0.655 0.663 RESID 403 (I): 3.548 ----- -2.012 -0.860 -1.131 0.146 RESID 405 (E): -2.083 ----- -1.795 -2.024 -1.949 ----- RESID 406 (L): 2.915 ----- -2.952 0.713 -2.923 0.334 RESID 407 (G): -4.002 ----- -3.662 -1.376 ----- -0.685 RESID 408 (R): -2.409 ----- -2.499 0.300 -0.275 ----- RESID 409 (G): -3.763 ----- -2.929 0.208 ----- -0.137 RESID 410 (L): -1.645 ----- -3.924 -2.091 -2.295 0.004 RESID 412 (T): -5.959 ----- -2.908 -1.908 0.155 -0.463 RESID 413 (D): -1.237 ----- -4.588 -1.247 -2.528 ----- RESID 414 (K): -0.913 ----- -5.073 -1.436 -3.314 ----- RESID 415 (I): -0.404 ----- -2.945 -1.349 -2.075 0.469 RESID 416 (D): -1.433 ----- -3.353 0.481 -3.483 ----- RESID 417 (A): -7.143 ----- -3.096 -1.668 -3.635 -0.371 RESID 418 (A): 1.813 ----- -3.935 -1.101 0.863 -0.415 RESID 419 (L): -1.792 ----- -2.991 -1.151 -1.145 -0.055 RESID 420 (F): 0.220 ----- -3.753 0.750 -2.136 0.247 RESID 421 (W): 2.535 ----- -5.133 -2.505 -1.359 -0.258 RESID 422 (M): -0.918 ----- -3.095 -1.869 -0.854 -0.875 RESID 424 (N): -5.310 ----- -3.120 -2.458 -1.663 -1.133 RESID 425 (G): 0.091 ----- -2.158 0.587 ----- -0.509 RESID 426 (K): -0.297 ----- -4.868 -1.320 -1.876 ----- RESID 427 (T): -2.288 ----- -2.938 -1.682 0.167 -0.389 RESID 428 (Y): -0.303 ----- -3.031 -1.159 0.558 0.053 RESID 429 (F): -4.454 ----- -2.365 -4.036 0.127 -0.585 RESID 430 (F): -2.320 ----- -1.784 -0.817 -1.517 -0.176 RESID 431 (R): -0.808 ----- -3.591 -0.574 -1.468 ----- RESID 432 (G): 3.410 ----- -1.735 -0.649 ----- -0.014 RESID 433 (N): 4.380 ----- -2.414 -1.572 -2.952 0.114 RESID 434 (K): -1.490 ----- -1.939 -1.510 0.331 ----- RESID 435 (Y): -4.427 ----- -4.078 -0.604 -0.239 -0.224 RESID 436 (Y): -3.916 ----- -4.051 -0.037 -1.970 -0.519 RESID 437 (R): -0.505 ----- -5.244 -0.450 -0.718 ----- RESID 438 (F): 1.876 ----- -3.851 -0.547 0.918 0.169 RESID 439 (N): -1.065 ----- -2.627 -0.577 -0.804 -0.844 RESID 440 (E): 0.300 ----- -1.906 -1.608 -1.078 ----- RESID 441 (E): 1.696 ----- -2.569 -0.025 -1.948 ----- RESID 442 (L): 0.690 ----- -3.247 -1.399 -2.291 -0.390 RESID 443 (R): 0.926 ----- -2.444 -1.502 -3.522 ----- RESID 444 (A): 0.288 ----- -1.673 -0.984 -1.906 -0.370 RESID 445 (V): 4.910 ----- -3.217 -0.806 -0.332 -0.125 RESID 446 (D): 2.271 ----- -1.932 -0.500 -1.048 ----- RESID 447 (S): 0.168 ----- ----- 0.344 -1.646 0.234 RESID 448 (E): -4.359 ----- -2.562 -0.604 -3.285 ----- RESID 449 (Y): -0.838 ----- -3.561 0.548 -3.338 -0.343 RESID 451 (K): 1.294 ----- -3.718 -0.946 0.175 ----- RESID 452 (N): 0.685 ----- -3.145 -0.678 0.318 0.048 RESID 453 (I): -2.989 ----- -3.575 -0.385 0.634 -0.646 RESID 454 (K): 4.051 ----- -3.081 -1.113 -1.930 ----- RESID 455 (V): 2.497 ----- ----- -0.217 -0.215 0.037 RESID 458 (G): 0.306 ----- -2.735 -1.595 ----- -0.052 RESID 459 (I): 0.831 ----- -2.713 -6.526 3.839 0.113 RESID 461 (E): -8.713 ----- -2.668 -2.389 -1.742 ----- RESID 462 (S): -3.918 ----- 0.888 -1.564 -0.251 -0.135 RESID 464 (R): -5.803 ----- 0.645 -0.976 -2.416 ----- RESID 465 (G): 1.051 ----- -2.664 -1.489 ----- 0.066 RESID 466 (S): 0.641 ----- -2.390 -2.043 -0.609 0.782 RESID 467 (F): -1.135 ----- -3.104 -1.018 -3.371 -0.540 RESID 468 (M): -2.284 ----- -1.737 -0.070 -1.155 0.508 RESID 469 (G): -1.322 ----- -3.306 -0.431 ----- 0.179 RESID 471 (D): 0.481 ----- -2.722 -1.312 -0.507 ----- RESID 473 (V): 8.674 ----- -3.173 -0.104 -2.396 0.106 RESID 474 (F): -2.843 ----- -1.249 -0.882 1.179 -1.239 RESID 475 (T): -1.182 ----- -3.219 0.345 -0.573 0.071 RESID 476 (Y): 1.098 ----- -2.825 0.013 -0.550 0.066 RESID 477 (F): -5.935 ----- -2.296 -1.309 -0.825 -1.007 RESID 478 (Y): -3.916 ----- -2.048 -1.304 -0.824 -0.447 RESID 479 (K): -1.310 ----- -1.233 1.693 0.360 ----- RESID 482 (K): 4.344 ----- -4.481 -1.290 1.029 ----- RESID 483 (Y): -3.791 ----- -3.649 -0.781 -0.185 -0.209 RESID 484 (W): -1.853 ----- -4.543 1.963 0.274 -0.283 RESID 486 (F): 2.587 ----- -2.980 0.365 0.072 0.339 RESID 487 (N): 0.275 ----- -4.106 -0.260 -0.485 -0.150 RESID 488 (N): -1.200 ----- -4.266 -1.190 -0.604 -0.213 RESID 489 (Q): -0.728 ----- -1.952 -1.540 -2.021 0.335 RESID 490 (K): -0.004 ----- -4.127 -0.617 -1.541 ----- RESID 491 (L): -2.321 ----- -2.431 -1.375 -4.917 -0.391 RESID 492 (K): -4.575 ----- -0.816 -0.725 -1.449 ----- RESID 493 (V): -0.395 ----- -3.386 -0.482 -0.269 -0.420 RESID 494 (E): -0.935 ----- -3.706 -1.646 -0.245 ----- RESID 496 (G): 2.907 ----- -2.774 -1.214 ----- -0.446 RESID 497 (Y): -3.564 ----- -3.397 1.083 -2.305 -0.789 RESID 499 (K): 1.590 ----- -2.714 -1.369 0.708 ----- RESID 501 (A): 1.131 ----- -2.375 -1.746 -2.377 -0.445 RESID 502 (L): -3.083 ----- -3.747 -1.972 -3.340 -0.663 RESID 503 (R): -1.423 ----- -1.299 -2.061 -0.632 ----- RESID 504 (D): -2.391 ----- -2.202 -1.170 -3.660 ----- RESID 505 (W): -2.132 ----- -2.966 -3.912 -0.930 -0.409 RESID 506 (M): -5.126 ----- -4.778 -2.658 -2.926 -1.206 RESID 507 (G): 0.776 ----- -1.283 0.288 ----- -0.012 RESID 508 (C): -1.363 ----- -2.949 -2.417 11.695 -0.349 DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 163 Average Difference: 0.700 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.042 ppm Count: 156 Average Difference: 2.860 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 164 Average Difference: 0.939 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 2.335 ppm Count: 143 Average Difference: 1.068 +/- 2.083 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 114 Average Difference: 0.189 +/- 0.485 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 319 (C): N 116.280 116.280 118.186 -1.906 RESID 319 (C): C 172.450 172.450 175.276 -2.826 RESID 319 (C): CA 54.120 54.120 59.023 -4.903 RESID 319 (C): CB 35.790 35.790 25.801 9.989 RESID 319 (C): H 7.840 7.840 8.569 -0.729 RESID 320 (D): N 119.490 119.490 121.269 -1.779 RESID 320 (D): C 175.400 175.400 176.612 -1.212 RESID 320 (D): CA 54.340 54.340 54.995 -0.654 RESID 320 (D): CB 38.850 38.850 41.227 -2.377 RESID 321 (G): N 104.340 104.340 106.328 -1.988 RESID 321 (G): C 170.010 170.010 173.164 -3.154 RESID 321 (G): CA 44.330 44.330 44.011 0.319 RESID 321 (G): H 7.400 7.400 7.239 0.161 RESID 322 (N): N 116.480 116.480 117.151 -0.671 RESID 322 (N): C 171.640 171.640 175.198 -3.558 RESID 322 (N): CA 52.380 52.380 54.172 -1.792 RESID 322 (N): CB 34.920 34.920 37.033 -2.113 RESID 322 (N): H 9.680 9.680 8.542 1.138 RESID 323 (F): N 115.350 115.350 118.755 -3.405 RESID 323 (F): C 174.210 174.210 176.263 -2.053 RESID 323 (F): CA 55.380 55.380 58.191 -2.811 RESID 323 (F): CB 36.620 36.620 40.098 -3.478 RESID 323 (F): H 5.830 5.830 7.695 -1.865 RESID 324 (D): N 123.020 123.020 119.739 3.281 RESID 324 (D): C 173.680 173.680 176.593 -2.913 RESID 324 (D): CA 57.140 57.140 56.495 0.645 RESID 324 (D): CB 40.690 40.690 42.199 -1.509 RESID 325 (T): N 105.520 105.520 111.700 -6.180 RESID 325 (T): C 168.580 168.580 172.033 -3.453 RESID 325 (T): CA 60.900 60.900 62.621 -1.721 RESID 325 (T): CB 65.930 65.930 71.616 -5.686 RESID 325 (T): H 7.510 7.510 7.738 -0.228 RESID 326 (V): N 123.990 123.990 125.144 -1.154 RESID 326 (V): C 170.540 170.540 173.949 -3.409 RESID 326 (V): CA 60.760 60.760 60.832 -0.072 RESID 326 (V): CB 34.420 34.420 34.565 -0.145 RESID 326 (V): H 7.590 7.590 8.300 -0.710 RESID 327 (A): N 127.500 127.500 128.519 -1.019 RESID 327 (A): C 171.890 171.890 174.453 -2.563 RESID 327 (A): CA 48.790 48.790 50.216 -1.426 RESID 327 (A): CB 22.630 22.630 23.034 -0.404 RESID 327 (A): H 9.320 9.320 8.830 0.490 RESID 328 (M): N 120.340 120.340 118.550 1.790 RESID 328 (M): C 172.020 172.020 174.609 -2.589 RESID 328 (M): CA 51.980 51.980 54.335 -2.355 RESID 328 (M): H 7.590 7.590 8.346 -0.756 RESID 329 (L): N 125.310 125.310 125.461 -0.151 RESID 329 (L): C 173.050 173.050 176.692 -3.642 RESID 329 (L): CA 52.430 52.430 53.947 -1.517 RESID 329 (L): CB 39.490 39.490 43.172 -3.682 RESID 329 (L): H 8.810 8.810 9.359 -0.549 RESID 330 (R): N 128.670 128.670 125.394 3.276 RESID 330 (R): C 174.170 174.170 176.115 -1.945 RESID 330 (R): CA 55.090 55.090 57.097 -2.007 RESID 331 (G): N 103.730 103.730 102.893 0.837 RESID 331 (G): C 170.600 170.600 174.147 -3.547 RESID 331 (G): CA 44.710 44.710 44.947 -0.237 RESID 331 (G): H 8.530 8.530 8.654 -0.124 RESID 332 (E): N 120.620 120.620 121.890 -1.270 RESID 332 (E): C 170.500 170.500 174.467 -3.967 RESID 332 (E): CA 53.020 53.020 54.893 -1.873 RESID 332 (E): CB 31.000 31.000 30.533 0.467 RESID 333 (M): N 123.040 123.040 123.595 -0.555 RESID 333 (M): C 171.330 171.330 174.214 -2.884 RESID 333 (M): CA 54.800 54.800 55.286 -0.486 RESID 333 (M): CB 32.080 32.080 33.144 -1.064 RESID 333 (M): H 8.110 8.110 8.483 -0.373 RESID 334 (F): N 125.980 125.980 125.820 0.160 RESID 334 (F): C 171.160 171.160 173.901 -2.741 RESID 334 (F): CA 55.140 55.140 56.664 -1.524 RESID 334 (F): CB 42.140 42.140 40.730 1.411 RESID 334 (F): H 8.960 8.960 8.787 0.173 RESID 335 (V): N 122.770 122.770 123.543 -0.773 RESID 335 (V): C 172.130 172.130 174.777 -2.647 RESID 335 (V): CA 60.110 60.110 61.020 -0.910 RESID 335 (V): CB 32.790 32.790 32.102 0.688 RESID 335 (V): H 8.600 8.600 8.749 -0.149 RESID 336 (F): N 124.470 124.470 128.666 -4.196 RESID 336 (F): C 173.710 173.710 174.513 -0.803 RESID 336 (F): CA 56.600 56.600 57.045 -0.445 RESID 336 (F): CB 40.360 40.360 41.379 -1.019 RESID 336 (F): H 8.350 8.350 9.112 -0.762 RESID 337 (K): N 124.820 124.820 124.512 0.308 RESID 337 (K): C 171.000 171.000 176.234 -5.234 RESID 337 (K): CA 56.800 56.800 54.903 1.897 RESID 337 (K): CB 35.580 35.580 34.158 1.422 RESID 338 (E): N 132.800 132.800 126.502 6.298 RESID 338 (E): C 174.450 174.450 176.770 -2.320 RESID 338 (E): CA 58.230 58.230 59.907 -1.677 RESID 338 (E): CB 25.610 25.610 28.905 -3.295 RESID 339 (R): N 123.480 123.480 118.856 4.624 RESID 339 (R): C 172.210 172.210 175.699 -3.489 RESID 339 (R): CA 55.350 55.350 55.831 -0.481 RESID 339 (R): CB 28.510 28.510 31.042 -2.532 RESID 340 (W): N 123.870 123.870 120.936 2.934 RESID 340 (W): C 171.350 171.350 174.477 -3.127 RESID 340 (W): CA 56.500 56.500 56.536 -0.036 RESID 340 (W): CB 32.000 32.000 33.764 -1.764 RESID 340 (W): H 8.620 8.620 8.174 0.446 RESID 341 (F): N 115.800 115.800 115.929 -0.129 RESID 341 (F): C 169.600 169.600 172.922 -3.322 RESID 341 (F): CA 54.890 54.890 55.591 -0.701 RESID 341 (F): CB 41.490 41.490 42.100 -0.610 RESID 341 (F): H 8.970 8.970 8.775 0.195 RESID 342 (W): N 116.890 116.890 120.732 -3.842 RESID 342 (W): C 171.160 171.160 174.572 -3.412 RESID 342 (W): CA 56.050 56.050 56.057 -0.007 RESID 342 (W): CB 33.320 33.320 33.897 -0.577 RESID 342 (W): H 9.270 9.270 9.031 0.239 RESID 344 (V): N 120.270 120.270 121.935 -1.665 RESID 344 (V): C 171.570 171.570 174.556 -2.986 RESID 344 (V): CA 58.350 58.350 59.849 -1.499 RESID 344 (V): CB 33.170 33.170 32.393 0.777 RESID 344 (V): H 7.650 7.650 7.764 -0.114 RESID 345 (R): N 123.680 123.680 126.447 -2.767 RESID 345 (R): C 173.020 173.020 175.147 -2.127 RESID 345 (R): CA 54.760 54.760 54.336 0.424 RESID 345 (R): CB 32.120 32.120 30.389 1.731 RESID 346 (N): N 124.330 124.330 123.493 0.837 RESID 346 (N): CA 53.290 53.290 53.495 -0.205 RESID 346 (N): H 9.380 9.380 8.775 0.605 RESID 347 (N): N 112.720 112.720 113.627 -0.907 RESID 347 (N): C 170.830 170.830 173.239 -2.409 RESID 347 (N): CA 51.920 51.920 54.770 -2.850 RESID 347 (N): CB 36.400 36.400 38.515 -2.115 RESID 347 (N): H 8.750 8.750 8.753 -0.003 RESID 348 (Q): N 113.940 113.940 115.649 -1.709 RESID 348 (Q): C 171.870 171.870 174.099 -2.229 RESID 348 (Q): CA 52.950 52.950 54.654 -1.704 RESID 348 (Q): CB 31.010 31.010 32.386 -1.375 RESID 348 (Q): H 7.050 7.050 7.748 -0.698 RESID 349 (V): N 124.270 124.270 123.303 0.967 RESID 349 (V): C 174.380 174.380 175.827 -1.447 RESID 349 (V): CA 62.160 62.160 61.491 0.669 RESID 349 (V): CB 30.660 30.660 31.669 -1.010 RESID 349 (V): H 8.540 8.540 8.655 -0.115 RESID 350 (M): N 128.170 128.170 127.982 0.188 RESID 350 (M): C 173.040 173.040 176.365 -3.325 RESID 350 (M): CA 55.400 55.400 56.214 -0.813 RESID 350 (M): CB 32.370 32.370 33.858 -1.488 RESID 350 (M): H 8.010 8.010 8.543 -0.533 RESID 351 (D): N 121.540 121.540 123.161 -1.621 RESID 351 (D): C 174.270 174.270 177.196 -2.926 RESID 351 (D): CA 55.060 55.060 55.421 -0.361 RESID 351 (D): CB 39.610 39.610 41.522 -1.912 RESID 352 (G): N 110.480 110.480 110.715 -0.235 RESID 352 (G): C 169.810 169.810 173.305 -3.495 RESID 352 (G): CA 43.460 43.460 44.835 -1.375 RESID 352 (G): H 8.430 8.430 8.691 -0.261 RESID 353 (Y): N 116.590 116.590 121.345 -4.755 RESID 353 (Y): C 170.540 170.540 174.159 -3.619 RESID 353 (Y): CA 55.880 55.880 54.778 1.102 RESID 353 (Y): CB 36.450 36.450 38.725 -2.276 RESID 353 (Y): H 7.140 7.140 7.613 -0.473 RESID 355 (M): N 119.690 119.690 121.975 -2.285 RESID 355 (M): C 169.770 169.770 173.850 -4.080 RESID 355 (M): CA 51.790 51.790 52.108 -0.318 RESID 355 (M): CB 34.580 34.580 35.801 -1.221 RESID 355 (M): H 8.320 8.320 7.931 0.389 RESID 357 (I): N 128.410 128.410 124.410 4.000 RESID 357 (I): C 175.580 175.580 177.882 -2.302 RESID 357 (I): CA 64.980 64.980 65.773 -0.793 RESID 357 (I): CB 38.690 38.690 37.735 0.955 RESID 357 (I): H 9.000 9.000 8.751 0.249 RESID 358 (G): N 103.620 103.620 104.102 -0.482 RESID 358 (G): C 172.130 172.130 175.304 -3.174 RESID 358 (G): CA 44.490 44.490 46.366 -1.876 RESID 358 (G): H 8.620 8.620 8.639 -0.019 RESID 359 (Q): N 116.900 116.900 119.071 -2.171 RESID 359 (Q): C 172.420 172.420 176.496 -4.076 RESID 359 (Q): CA 55.160 55.160 57.688 -2.528 RESID 359 (Q): CB 27.940 27.940 28.997 -1.057 RESID 359 (Q): H 7.320 7.320 7.742 -0.422 RESID 362 (R): N 123.330 123.330 125.973 -2.643 RESID 362 (R): C 173.930 173.930 176.392 -2.462 RESID 362 (R): CA 58.710 58.710 57.737 0.973 RESID 362 (R): CB 28.120 28.120 29.002 -0.882 RESID 363 (G): N 113.280 113.280 112.554 0.726 RESID 363 (G): C 172.320 172.320 172.801 -0.481 RESID 363 (G): CA 43.440 43.440 44.778 -1.338 RESID 363 (G): H 8.560 8.560 8.188 0.372 RESID 364 (L): N 120.390 120.390 122.391 -2.001 RESID 364 (L): CA 55.550 55.550 51.834 3.716 RESID 364 (L): CB 39.720 39.720 42.173 -2.453 RESID 364 (L): H 7.630 7.630 7.649 -0.019 RESID 366 (A): N 112.730 112.730 119.584 -6.854 RESID 366 (A): C 174.680 174.680 176.895 -2.215 RESID 366 (A): CA 49.610 49.610 51.382 -1.772 RESID 366 (A): CB 19.060 19.060 19.942 -0.882 RESID 366 (A): H 7.000 7.000 8.024 -1.024 RESID 367 (S): N 112.050 112.050 114.155 -2.105 RESID 367 (S): C 173.030 173.030 173.670 -0.640 RESID 367 (S): CA 57.110 57.110 59.903 -2.793 RESID 367 (S): CB 59.200 59.200 61.402 -2.202 RESID 367 (S): H 8.090 8.090 8.538 -0.448 RESID 368 (I): N 114.470 114.470 116.507 -2.037 RESID 368 (I): C 172.110 172.110 174.273 -2.163 RESID 368 (I): CA 60.510 60.510 58.982 1.528 RESID 368 (I): CB 37.590 37.590 39.123 -1.533 RESID 368 (I): H 7.600 7.600 7.832 -0.232 RESID 369 (N): N 114.340 114.340 117.338 -2.998 RESID 369 (N): CA 54.010 54.010 54.022 -0.012 RESID 369 (N): CB 40.450 40.450 42.542 -2.092 RESID 369 (N): H 9.190 9.190 8.927 0.263 RESID 370 (T): N 109.290 109.290 114.399 -5.109 RESID 370 (T): C 167.900 167.900 172.147 -4.247 RESID 370 (T): CA 61.130 61.130 61.690 -0.560 RESID 370 (T): CB 67.520 67.520 72.674 -5.154 RESID 370 (T): H 7.470 7.470 8.142 -0.672 RESID 371 (A): N 126.300 126.300 125.520 0.780 RESID 371 (A): C 172.740 172.740 174.596 -1.856 RESID 371 (A): CA 49.920 49.920 52.318 -2.398 RESID 371 (A): CB 22.420 22.420 21.498 0.922 RESID 371 (A): H 8.670 8.670 8.504 0.166 RESID 372 (Y): N 117.070 117.070 119.451 -2.381 RESID 372 (Y): C 167.960 167.960 172.845 -4.885 RESID 372 (Y): CA 55.360 55.360 56.376 -1.016 RESID 372 (Y): CB 39.450 39.450 41.039 -1.589 RESID 372 (Y): H 8.850 8.850 8.588 0.262 RESID 373 (E): N 122.650 122.650 122.244 0.406 RESID 373 (E): C 172.140 172.140 175.561 -3.421 RESID 373 (E): CA 53.000 53.000 54.022 -1.022 RESID 373 (E): CB 30.020 30.020 30.967 -0.947 RESID 374 (R): N 123.910 123.910 125.335 -1.425 RESID 374 (R): C 174.590 174.590 176.141 -1.551 RESID 374 (R): CA 53.660 53.660 53.768 -0.108 RESID 374 (R): CB 29.900 29.900 31.984 -2.084 RESID 375 (K): N 121.670 121.670 120.438 1.232 RESID 375 (K): C 174.370 174.370 177.344 -2.974 RESID 375 (K): CA 58.770 58.770 58.649 0.121 RESID 375 (K): CB 30.340 30.340 32.336 -1.996 RESID 376 (D): N 114.870 114.870 116.161 -1.291 RESID 376 (D): C 174.310 174.310 176.840 -2.530 RESID 376 (D): CA 52.210 52.210 54.990 -2.780 RESID 376 (D): CB 38.190 38.190 41.177 -2.987 RESID 377 (G): N 109.050 109.050 106.065 2.985 RESID 377 (G): C 171.700 171.700 173.503 -1.803 RESID 377 (G): CA 43.560 43.560 44.651 -1.091 RESID 377 (G): H 7.920 7.920 7.674 0.246 RESID 378 (K): N 119.440 119.440 121.038 -1.598 RESID 378 (K): C 172.100 172.100 175.112 -3.012 RESID 378 (K): CA 55.820 55.820 55.090 0.730 RESID 378 (K): CB 30.130 30.130 33.662 -3.532 RESID 379 (F): N 119.230 119.230 118.623 0.607 RESID 379 (F): C 171.750 171.750 174.649 -2.899 RESID 379 (F): CA 51.660 51.660 56.082 -4.422 RESID 379 (F): CB 38.840 38.840 39.519 -0.679 RESID 379 (F): H 8.500 8.500 8.504 -0.004 RESID 380 (V): N 123.080 123.080 121.776 1.304 RESID 380 (V): C 171.660 171.660 174.351 -2.691 RESID 380 (V): CA 59.300 59.300 60.884 -1.584 RESID 380 (V): CB 30.940 30.940 32.227 -1.286 RESID 380 (V): H 8.740 8.740 8.641 0.099 RESID 381 (F): N 122.010 122.010 125.768 -3.758 RESID 381 (F): C 172.770 172.770 174.655 -1.885 RESID 381 (F): CA 55.060 55.060 55.714 -0.654 RESID 381 (F): CB 42.870 42.870 41.465 1.405 RESID 381 (F): H 8.710 8.710 9.201 -0.491 RESID 382 (F): N 119.140 119.140 122.458 -3.318 RESID 382 (F): C 173.300 173.300 174.229 -0.929 RESID 382 (F): CA 56.280 56.280 57.034 -0.754 RESID 382 (F): CB 40.680 40.680 42.391 -1.711 RESID 382 (F): H 8.780 8.780 9.489 -0.709 RESID 383 (K): N 121.980 121.980 123.803 -1.823 RESID 383 (K): C 173.400 173.400 176.298 -2.898 RESID 383 (K): CA 56.600 56.600 55.900 0.700 RESID 383 (K): CB 33.860 33.860 34.717 -0.857 RESID 384 (G): N 121.230 121.230 117.908 3.322 RESID 384 (G): C 170.470 170.470 173.990 -3.520 RESID 384 (G): CA 46.330 46.330 47.034 -0.704 RESID 384 (G): H 9.090 9.090 9.105 -0.015 RESID 385 (D): N 123.940 123.940 123.943 -0.003 RESID 385 (D): C 172.720 172.720 175.448 -2.728 RESID 385 (D): CA 52.120 52.120 53.580 -1.460 RESID 385 (D): CB 37.900 37.900 41.330 -3.430 RESID 386 (K): N 118.020 118.020 119.385 -1.365 RESID 386 (K): C 172.130 172.130 174.918 -2.788 RESID 386 (K): CA 53.240 53.240 54.546 -1.306 RESID 386 (K): CB 36.030 36.030 34.849 1.181 RESID 387 (H): N 112.460 112.460 117.259 -4.799 RESID 387 (H): C 169.230 169.230 173.446 -4.216 RESID 387 (H): CA 53.270 53.270 54.102 -0.832 RESID 387 (H): CB 30.880 30.880 32.661 -1.781 RESID 387 (H): H 8.180 8.180 8.741 -0.561 RESID 388 (W): N 121.170 121.170 121.910 -0.740 RESID 388 (W): C 170.610 170.610 174.704 -4.094 RESID 388 (W): CA 58.100 58.100 56.079 2.021 RESID 388 (W): CB 34.210 34.210 32.519 1.691 RESID 388 (W): H 9.160 9.160 9.364 -0.204 RESID 389 (V): CA 59.630 59.630 60.761 -1.131 RESID 389 (V): CB 31.780 31.780 31.760 0.020 RESID 391 (D): N 121.310 121.310 125.772 -4.462 RESID 391 (D): C 173.460 173.460 176.245 -2.785 RESID 391 (D): CA 51.080 51.080 53.344 -2.264 RESID 391 (D): CB 39.890 39.890 41.047 -1.157 RESID 392 (E): N 124.540 124.540 124.784 -0.244 RESID 392 (E): CA 58.220 58.220 59.231 -1.011 RESID 394 (S): N 116.210 116.210 115.781 0.429 RESID 394 (S): C 170.920 170.920 172.819 -1.899 RESID 394 (S): CA 56.680 56.680 57.344 -0.665 RESID 394 (S): CB 62.780 62.780 64.951 -2.171 RESID 394 (S): H 8.210 8.210 7.926 0.284 RESID 395 (L): N 133.510 133.510 125.792 7.718 RESID 395 (L): C 173.970 173.970 176.082 -2.112 RESID 395 (L): CA 54.170 54.170 53.944 0.226 RESID 395 (L): CB 39.540 39.540 42.590 -3.050 RESID 395 (L): H 8.640 8.640 8.678 -0.038 RESID 396 (E): N 130.330 130.330 127.785 2.545 RESID 396 (E): C 171.360 171.360 174.826 -3.466 RESID 396 (E): CA 54.100 54.100 55.188 -1.088 RESID 396 (E): CB 28.120 28.120 29.242 -1.122 RESID 398 (G): N 109.700 109.700 109.777 -0.077 RESID 398 (G): CA 44.040 44.040 44.666 -0.626 RESID 398 (G): H 8.540 8.540 8.571 -0.031 RESID 399 (Y): N 117.160 117.160 122.645 -5.485 RESID 399 (Y): C 170.500 170.500 174.366 -3.866 RESID 399 (Y): CA 55.970 55.970 55.588 0.382 RESID 399 (Y): CB 36.750 36.750 38.122 -1.372 RESID 399 (Y): H 7.290 7.290 7.655 -0.365 RESID 401 (K): N 116.010 116.010 118.088 -2.078 RESID 401 (K): C 173.160 173.160 174.985 -1.825 RESID 401 (K): CA 53.050 53.050 54.165 -1.115 RESID 401 (K): CB 36.600 36.600 36.370 0.230 RESID 402 (H): N 125.670 125.670 118.677 6.993 RESID 402 (H): C 175.960 175.960 177.621 -1.661 RESID 402 (H): CA 56.810 56.810 57.748 -0.938 RESID 402 (H): CB 29.700 29.700 30.955 -1.255 RESID 402 (H): H 9.090 9.090 8.490 0.600 RESID 403 (I): N 125.460 125.460 123.528 1.932 RESID 403 (I): C 175.500 175.500 177.674 -2.174 RESID 403 (I): CA 64.820 64.820 64.966 -0.146 RESID 403 (I): CB 36.370 36.370 37.782 -1.412 RESID 403 (I): H 8.360 8.360 7.948 0.412 RESID 405 (E): N 115.940 115.940 117.673 -1.733 RESID 405 (E): C 175.530 175.530 177.860 -2.330 RESID 405 (E): CA 55.550 55.550 57.288 -1.738 RESID 405 (E): CB 27.770 27.770 29.946 -2.176 RESID 406 (L): N 122.370 122.370 119.678 2.692 RESID 406 (L): C 173.990 173.990 176.576 -2.586 RESID 406 (L): CA 56.460 56.460 55.414 1.046 RESID 406 (L): CB 40.450 40.450 43.079 -2.629 RESID 406 (L): H 7.790 7.790 7.469 0.321 RESID 407 (G): N 100.420 100.420 103.677 -3.257 RESID 407 (G): C 168.370 168.370 172.218 -3.848 RESID 407 (G): CA 43.710 43.710 44.943 -1.233 RESID 407 (G): H 6.570 6.570 7.205 -0.635 RESID 408 (R): N 119.880 119.880 121.411 -1.531 RESID 408 (R): C 174.320 174.320 176.637 -2.317 RESID 408 (R): CA 55.360 55.360 55.296 0.064 RESID 408 (R): CB 30.230 30.230 31.389 -1.159 RESID 409 (G): N 110.180 110.180 111.308 -1.128 RESID 409 (G): C 171.480 171.480 174.051 -2.571 RESID 409 (G): CA 44.660 44.660 44.808 -0.148 RESID 409 (G): H 8.470 8.470 8.706 -0.236 RESID 410 (L): N 120.260 120.260 121.828 -1.568 RESID 410 (L): C 171.460 171.460 174.800 -3.340 RESID 410 (L): CA 51.350 51.350 51.649 -0.299 RESID 410 (L): CB 39.050 39.050 41.666 -2.616 RESID 410 (L): H 7.370 7.370 7.400 -0.030 RESID 412 (T): N 107.350 107.350 113.036 -5.686 RESID 412 (T): C 171.370 171.370 174.889 -3.519 RESID 412 (T): CA 60.430 60.430 62.830 -2.400 RESID 412 (T): CB 68.450 68.450 68.874 -0.424 RESID 412 (T): H 8.020 8.020 8.505 -0.485 RESID 413 (D): N 119.010 119.010 121.119 -2.109 RESID 413 (D): C 171.650 171.650 176.327 -4.677 RESID 413 (D): CA 53.640 53.640 54.987 -1.347 RESID 413 (D): CB 39.170 39.170 41.393 -2.223 RESID 414 (K): N 116.840 116.840 117.175 -0.335 RESID 414 (K): C 169.410 169.410 174.530 -5.120 RESID 414 (K): CA 54.200 54.200 55.613 -1.413 RESID 414 (K): CB 31.610 31.610 35.033 -3.423 RESID 415 (I): N 118.470 118.470 119.323 -0.853 RESID 415 (I): C 172.080 172.080 175.000 -2.920 RESID 415 (I): CA 58.060 58.060 59.493 -1.433 RESID 415 (I): CB 38.030 38.030 39.748 -1.718 RESID 415 (I): H 8.990 8.990 8.526 0.464 RESID 416 (D): N 122.450 122.450 125.494 -3.044 RESID 416 (D): C 172.090 172.090 175.616 -3.526 RESID 416 (D): CA 56.180 56.180 56.243 -0.063 RESID 416 (D): CB 40.360 40.360 43.086 -2.726 RESID 417 (A): N 113.150 113.150 119.833 -6.683 RESID 417 (A): C 171.870 171.870 174.935 -3.065 RESID 417 (A): CA 50.320 50.320 51.791 -1.472 RESID 417 (A): CB 19.100 19.100 22.706 -3.606 RESID 417 (A): H 7.370 7.370 7.677 -0.307 RESID 418 (A): N 124.680 124.680 122.357 2.323 RESID 418 (A): C 171.250 171.250 175.285 -4.035 RESID 418 (A): CA 49.990 49.990 51.023 -1.034 RESID 418 (A): CB 21.570 21.570 20.691 0.879 RESID 418 (A): H 8.000 8.000 8.455 -0.455 RESID 419 (L): N 123.840 123.840 125.919 -2.079 RESID 419 (L): C 171.530 171.530 174.520 -2.990 RESID 419 (L): CA 52.160 52.160 53.401 -1.241 RESID 419 (L): CB 44.410 44.410 45.353 -0.943 RESID 419 (L): H 8.770 8.770 8.961 -0.191 RESID 420 (F): N 128.490 128.490 128.409 0.081 RESID 420 (F): C 171.110 171.110 174.756 -3.646 RESID 420 (F): CA 57.140 57.140 56.262 0.878 RESID 420 (F): CB 38.020 38.020 40.439 -2.419 RESID 420 (F): H 8.970 8.970 8.717 0.253 RESID 421 (W): N 134.400 134.400 132.038 2.362 RESID 421 (W): C 170.620 170.620 175.624 -5.004 RESID 421 (W): CA 54.450 54.450 56.694 -2.244 RESID 421 (W): CB 27.920 27.920 29.412 -1.492 RESID 421 (W): H 8.980 8.980 9.288 -0.308 RESID 422 (M): N 124.640 124.640 125.273 -0.633 RESID 422 (M): C 171.890 171.890 174.991 -3.101 RESID 422 (M): CA 58.440 58.440 60.252 -1.812 RESID 422 (M): CB 29.010 29.010 29.694 -0.684 RESID 422 (M): H 6.990 6.990 7.805 -0.815 RESID 424 (N): N 108.180 108.180 114.017 -5.837 RESID 424 (N): C 173.660 173.660 176.845 -3.185 RESID 424 (N): CA 50.510 50.510 52.909 -2.399 RESID 424 (N): CB 38.140 38.140 39.166 -1.026 RESID 424 (N): H 6.970 6.970 8.046 -1.076 RESID 425 (G): N 109.250 109.250 109.681 -0.431 RESID 425 (G): C 171.710 171.710 174.215 -2.505 RESID 425 (G): CA 45.650 45.650 45.702 -0.052 RESID 425 (G): H 8.190 8.190 8.692 -0.502 RESID 426 (K): N 121.410 121.410 120.381 1.029 RESID 426 (K): C 170.680 170.680 175.119 -4.439 RESID 426 (K): CA 53.910 53.910 54.447 -0.537 RESID 426 (K): CB 32.100 32.100 35.262 -3.162 RESID 427 (T): N 115.760 115.760 117.151 -1.391 RESID 427 (T): C 170.690 170.690 173.520 -2.830 RESID 427 (T): CA 60.170 60.170 61.688 -1.518 RESID 427 (T): CB 69.720 69.720 69.871 -0.151 RESID 427 (T): H 7.970 7.970 8.950 -0.980 RESID 428 (Y): N 124.420 124.420 124.913 -0.493 RESID 428 (Y): C 171.450 171.450 174.668 -3.218 RESID 428 (Y): CA 54.820 54.820 56.075 -1.254 RESID 428 (Y): CB 39.570 39.570 38.857 0.713 RESID 428 (Y): H 9.400 9.400 9.445 -0.045 RESID 429 (F): N 119.010 119.010 123.349 -4.339 RESID 429 (F): C 172.380 172.380 174.828 -2.448 RESID 429 (F): CA 53.640 53.640 57.715 -4.074 RESID 429 (F): CB 40.240 40.240 40.319 -0.079 RESID 429 (F): H 8.550 8.550 8.998 -0.448 RESID 430 (F): N 122.000 122.000 123.979 -1.979 RESID 430 (F): C 172.420 172.420 174.185 -1.765 RESID 430 (F): CA 56.280 56.280 57.141 -0.861 RESID 430 (F): CB 39.400 39.400 41.115 -1.715 RESID 430 (F): H 9.260 9.260 9.450 -0.190 RESID 431 (R): N 123.290 123.290 123.869 -0.579 RESID 431 (R): C 173.080 173.080 176.487 -3.407 RESID 431 (R): CA 53.920 53.920 54.603 -0.683 RESID 431 (R): CB 30.370 30.370 31.738 -1.367 RESID 432 (G): N 121.860 121.860 118.191 3.669 RESID 432 (G): C 171.980 171.980 173.985 -2.005 RESID 432 (G): CA 46.490 46.490 46.830 -0.340 RESID 432 (G): H 9.930 9.930 9.566 0.364 RESID 433 (N): N 127.000 127.000 123.094 3.906 RESID 433 (N): C 172.050 172.050 174.535 -2.485 RESID 433 (N): CA 50.730 50.730 52.496 -1.766 RESID 433 (N): CB 36.350 36.350 38.997 -2.647 RESID 433 (N): H 8.440 8.440 8.573 -0.133 RESID 434 (K): N 119.690 119.690 120.737 -1.047 RESID 434 (K): C 172.350 172.350 174.238 -1.888 RESID 434 (K): CA 53.660 53.660 55.138 -1.478 RESID 434 (K): CB 36.440 36.440 36.310 0.130 RESID 435 (Y): N 116.080 116.080 120.497 -4.417 RESID 435 (Y): C 169.690 169.690 173.625 -3.935 RESID 435 (Y): CA 54.850 54.850 55.401 -0.551 RESID 435 (Y): CB 41.040 41.040 41.434 -0.394 RESID 435 (Y): H 8.840 8.840 9.205 -0.365 RESID 436 (Y): N 118.380 118.380 120.958 -2.578 RESID 436 (Y): C 170.720 170.720 175.038 -4.318 RESID 436 (Y): CA 56.300 56.300 56.192 0.108 RESID 436 (Y): CB 39.600 39.600 42.049 -2.449 RESID 436 (Y): H 9.200 9.200 9.600 -0.400 RESID 437 (R): N 124.500 124.500 123.440 1.060 RESID 437 (R): C 169.600 169.600 174.642 -5.042 RESID 437 (R): CA 54.200 54.200 54.574 -0.374 RESID 437 (R): CB 29.870 29.870 30.899 -1.029 RESID 438 (F): N 130.100 130.100 128.117 1.983 RESID 438 (F): C 169.500 169.500 172.935 -3.435 RESID 438 (F): CA 56.250 56.250 56.474 -0.224 RESID 438 (F): CB 41.900 41.900 41.796 0.104 RESID 438 (F): H 9.480 9.480 9.443 0.037 RESID 439 (N): N 125.960 125.960 124.864 1.096 RESID 439 (N): C 172.650 172.650 175.060 -2.410 RESID 439 (N): CA 50.680 50.680 51.007 -0.327 RESID 439 (N): CB 37.910 37.910 40.308 -2.398 RESID 439 (N): H 7.610 7.610 8.278 -0.668 RESID 440 (E): N 125.770 125.770 126.605 -0.835 RESID 440 (E): C 175.540 175.540 177.958 -2.418 RESID 440 (E): CA 57.760 57.760 59.821 -2.061 RESID 440 (E): CB 28.320 28.320 29.724 -1.404 RESID 441 (E): N 119.290 119.290 119.163 0.127 RESID 441 (E): C 175.520 175.520 178.154 -2.634 RESID 441 (E): CA 58.290 58.290 58.654 -0.364 RESID 441 (E): CB 27.540 27.540 29.016 -1.476 RESID 442 (L): N 117.230 117.230 117.320 -0.090 RESID 442 (L): C 173.760 173.760 177.339 -3.579 RESID 442 (L): CA 53.190 53.190 54.995 -1.805 RESID 442 (L): CB 40.410 40.410 41.995 -1.585 RESID 442 (L): H 7.240 7.240 7.709 -0.469 RESID 443 (R): N 115.940 115.940 115.852 0.088 RESID 443 (R): C 172.310 172.310 174.675 -2.365 RESID 443 (R): CA 55.520 55.520 56.854 -1.334 RESID 443 (R): CB 24.640 24.640 28.771 -4.131 RESID 444 (A): N 118.710 118.710 117.934 0.776 RESID 444 (A): C 173.970 173.970 175.389 -1.419 RESID 444 (A): CA 50.190 50.190 51.522 -1.332 RESID 444 (A): CB 20.880 20.880 22.677 -1.797 RESID 444 (A): H 6.940 6.940 7.178 -0.238 RESID 445 (V): N 124.050 124.050 119.579 4.471 RESID 445 (V): C 172.770 172.770 175.769 -2.999 RESID 445 (V): CA 61.800 61.800 62.062 -0.263 RESID 445 (V): CB 31.490 31.490 32.164 -0.675 RESID 445 (V): H 8.190 8.190 8.232 -0.042 RESID 446 (D): N 128.650 128.650 125.692 2.958 RESID 446 (D): C 174.230 174.230 176.522 -2.292 RESID 446 (D): CA 54.170 54.170 55.069 -0.899 RESID 446 (D): CB 40.640 40.640 42.288 -1.648 RESID 447 (S): N 115.550 115.550 116.340 -0.790 RESID 447 (S): CA 59.650 59.650 58.849 0.801 RESID 447 (S): CB 62.220 62.220 64.096 -1.876 RESID 447 (S): H 8.400 8.400 8.255 0.145 RESID 448 (E): N 116.070 116.070 116.373 -0.303 RESID 448 (E): C 171.320 171.320 174.427 -3.107 RESID 448 (E): CA 56.740 56.740 57.767 -1.027 RESID 448 (E): CB 25.820 25.820 29.030 -3.210 RESID 449 (Y): N 116.070 116.070 118.716 -2.646 RESID 449 (Y): C 170.400 170.400 174.001 -3.601 RESID 449 (Y): CA 55.960 55.960 55.315 0.645 RESID 449 (Y): CB 36.930 36.930 39.172 -2.242 RESID 449 (Y): H 7.450 7.450 7.469 -0.019 RESID 451 (K): N 118.500 118.500 119.024 -0.524 RESID 451 (K): C 171.490 171.490 175.177 -3.687 RESID 451 (K): CA 53.420 53.420 54.633 -1.212 RESID 451 (K): CB 35.480 35.480 34.932 0.548 RESID 452 (N): N 120.060 120.060 118.129 1.931 RESID 452 (N): C 173.910 173.910 177.345 -3.435 RESID 452 (N): CA 52.780 52.780 53.968 -1.188 RESID 452 (N): CB 38.880 38.880 38.674 0.206 RESID 452 (N): H 8.480 8.480 8.578 -0.098 RESID 453 (I): N 124.000 124.000 126.341 -2.341 RESID 453 (I): C 173.170 173.170 176.676 -3.506 RESID 453 (I): CA 63.060 63.060 63.073 -0.013 RESID 453 (I): CB 38.930 38.930 38.351 0.579 RESID 453 (I): H 8.390 8.390 8.985 -0.595 RESID 454 (K): N 123.470 123.470 119.925 3.545 RESID 454 (K): C 174.400 174.400 177.457 -3.057 RESID 454 (K): CA 57.370 57.370 57.938 -0.568 RESID 454 (K): CB 30.070 30.070 31.467 -1.397 RESID 455 (V): N 118.870 118.870 116.654 2.216 RESID 455 (V): CA 64.620 64.620 64.606 0.014 RESID 455 (V): CB 31.280 31.280 31.369 -0.089 RESID 455 (V): H 7.440 7.440 7.308 0.132 RESID 458 (G): N 113.440 113.440 111.736 1.704 RESID 458 (G): C 171.660 171.660 174.343 -2.683 RESID 458 (G): CA 43.320 43.320 44.964 -1.644 RESID 458 (G): H 8.570 8.570 8.608 -0.038 RESID 459 (I): N 125.290 125.290 124.726 0.564 RESID 459 (I): C 171.640 171.640 174.285 -2.645 RESID 459 (I): CA 50.850 50.850 57.256 -6.406 RESID 459 (I): CB 40.940 40.940 36.904 4.036 RESID 459 (I): H 7.920 7.920 7.812 0.108 RESID 461 (E): N 112.780 112.780 119.182 -6.402 RESID 461 (E): C 173.420 173.420 176.298 -2.878 RESID 461 (E): CA 54.490 54.490 56.597 -2.107 RESID 461 (E): CB 28.310 28.310 29.576 -1.266 RESID 462 (S): N 112.080 112.080 116.599 -4.519 RESID 462 (S): C 173.440 173.440 172.666 0.774 RESID 462 (S): CA 57.140 57.140 58.838 -1.698 RESID 462 (S): CB 61.250 61.250 61.829 -0.579 RESID 462 (S): H 8.430 8.430 8.382 0.048 RESID 464 (R): N 112.600 112.600 117.825 -5.225 RESID 464 (R): C 175.580 175.580 174.804 0.776 RESID 464 (R): CA 53.890 53.890 55.776 -1.887 RESID 464 (R): CB 30.160 30.160 32.332 -2.172 RESID 465 (G): N 107.330 107.330 108.308 -0.978 RESID 465 (G): C 169.370 169.370 172.145 -2.775 RESID 465 (G): CA 44.460 44.460 45.576 -1.116 RESID 465 (G): H 7.830 7.830 7.920 -0.090 RESID 466 (S): N 118.470 118.470 118.754 -0.284 RESID 466 (S): C 170.800 170.800 173.039 -2.239 RESID 466 (S): CA 55.030 55.030 56.465 -1.435 RESID 466 (S): CB 63.420 63.420 63.489 -0.069 RESID 466 (S): H 9.370 9.370 8.579 0.791 RESID 467 (F): N 119.370 119.370 119.838 -0.468 RESID 467 (F): C 170.940 170.940 174.282 -3.342 RESID 467 (F): CA 54.910 54.910 55.537 -0.627 RESID 467 (F): CB 38.560 38.560 41.723 -3.163 RESID 467 (F): H 8.050 8.050 8.094 -0.044 RESID 468 (M): N 121.000 121.000 122.412 -1.412 RESID 468 (M): C 174.340 174.340 176.153 -1.813 RESID 468 (M): CA 54.890 54.890 54.876 0.014 RESID 468 (M): CB 33.420 33.420 34.574 -1.154 RESID 468 (M): H 9.290 9.290 8.723 0.567 RESID 469 (G): N 109.250 109.250 110.872 -1.622 RESID 469 (G): C 172.270 172.270 176.039 -3.769 RESID 469 (G): CA 44.080 44.080 44.455 -0.375 RESID 469 (G): H 8.890 8.890 8.950 -0.060 RESID 471 (D): N 119.270 119.270 118.462 0.808 RESID 471 (D): C 173.540 173.540 175.818 -2.278 RESID 471 (D): CA 52.330 52.330 53.894 -1.563 RESID 471 (D): CB 40.220 40.220 40.649 -0.429 RESID 473 (V): N 123.700 123.700 114.553 9.147 RESID 473 (V): C 172.150 172.150 175.080 -2.930 RESID 473 (V): CA 64.390 64.390 64.322 0.068 RESID 473 (V): CB 30.340 30.340 32.936 -2.596 RESID 473 (V): H 8.160 8.160 8.446 -0.286 RESID 474 (F): N 115.610 115.610 117.997 -2.387 RESID 474 (F): C 173.070 173.070 173.813 -0.743 RESID 474 (F): CA 55.170 55.170 56.075 -0.905 RESID 474 (F): CB 41.090 41.090 41.774 -0.684 RESID 474 (F): H 7.700 7.700 8.724 -1.024 RESID 475 (T): N 119.160 119.160 119.264 -0.104 RESID 475 (T): C 169.600 169.600 172.868 -3.268 RESID 475 (T): CA 61.740 61.740 61.313 0.427 RESID 475 (T): CB 69.930 69.930 70.469 -0.539 RESID 475 (T): H 9.230 9.230 9.160 0.070 RESID 476 (Y): N 124.650 124.650 123.524 1.126 RESID 476 (Y): C 171.710 171.710 174.678 -2.968 RESID 476 (Y): CA 55.920 55.920 55.590 0.330 RESID 476 (Y): CB 39.570 39.570 39.421 0.149 RESID 476 (Y): H 9.090 9.090 9.018 0.072 RESID 477 (F): N 116.510 116.510 123.199 -6.689 RESID 477 (F): C 172.140 172.140 174.450 -2.310 RESID 477 (F): CA 55.440 55.440 56.744 -1.304 RESID 477 (F): CB 41.910 41.910 41.902 0.008 RESID 477 (F): H 8.560 8.560 9.542 -0.982 RESID 478 (Y): N 121.900 121.900 127.475 -5.575 RESID 478 (Y): C 171.560 171.560 173.720 -2.160 RESID 478 (Y): CA 55.640 55.640 57.037 -1.397 RESID 478 (Y): CB 41.640 41.640 41.828 -0.188 RESID 478 (Y): H 8.900 8.900 9.311 -0.411 RESID 479 (K): N 127.120 127.120 128.492 -1.372 RESID 479 (K): C 174.000 174.000 175.343 -1.343 RESID 479 (K): CA 57.780 57.780 56.263 1.517 RESID 479 (K): CB 34.960 34.960 34.635 0.325 RESID 482 (K): N 123.810 123.810 118.202 5.608 RESID 482 (K): C 170.590 170.590 174.506 -3.916 RESID 482 (K): CA 54.310 54.310 55.104 -0.794 RESID 482 (K): CB 35.710 35.710 36.410 -0.700 RESID 483 (Y): N 113.720 113.720 116.825 -3.105 RESID 483 (Y): C 169.810 169.810 173.632 -3.822 RESID 483 (Y): CA 54.790 54.790 55.234 -0.444 RESID 483 (Y): CB 41.920 41.920 41.764 0.156 RESID 483 (Y): H 8.390 8.390 8.578 -0.188 RESID 484 (W): N 120.770 120.770 122.625 -1.855 RESID 484 (W): C 170.690 170.690 175.519 -4.829 RESID 484 (W): CA 57.990 57.990 56.274 1.716 RESID 484 (W): CB 33.890 33.890 33.078 0.812 RESID 484 (W): H 9.390 9.390 9.781 -0.391 RESID 486 (F): N 130.520 130.520 127.912 2.608 RESID 486 (F): C 170.400 170.400 173.522 -3.122 RESID 486 (F): CA 57.120 57.120 57.112 0.007 RESID 486 (F): CB 40.990 40.990 40.980 0.010 RESID 486 (F): H 9.770 9.770 9.431 0.339 RESID 487 (N): N 127.350 127.350 127.020 0.330 RESID 487 (N): C 171.720 171.720 175.894 -4.174 RESID 487 (N): CA 51.960 51.960 52.612 -0.652 RESID 487 (N): CB 38.330 38.330 39.000 -0.670 RESID 487 (N): H 7.990 7.990 8.203 -0.213 RESID 488 (N): N 125.310 125.310 126.714 -1.404 RESID 488 (N): C 172.670 172.670 176.903 -4.233 RESID 488 (N): CA 54.580 54.580 55.756 -1.176 RESID 488 (N): CB 37.510 37.510 38.338 -0.828 RESID 488 (N): H 8.790 8.790 8.995 -0.205 RESID 489 (Q): N 118.250 118.250 119.530 -1.280 RESID 489 (Q): C 174.930 174.930 177.017 -2.087 RESID 489 (Q): CA 56.590 56.590 58.012 -1.422 RESID 489 (Q): CB 26.950 26.950 28.960 -2.010 RESID 489 (Q): H 8.350 8.350 8.233 0.117 RESID 490 (K): N 117.080 117.080 116.897 0.183 RESID 490 (K): C 172.560 172.560 176.662 -4.102 RESID 490 (K): CA 55.200 55.200 56.307 -1.107 RESID 490 (K): CB 32.190 32.190 33.330 -1.140 RESID 491 (L): N 116.330 116.330 119.498 -3.168 RESID 491 (L): C 172.100 172.100 174.284 -2.184 RESID 491 (L): CA 54.410 54.410 55.676 -1.266 RESID 491 (L): CB 36.110 36.110 40.698 -4.588 RESID 491 (L): H 7.720 7.720 7.935 -0.215 RESID 492 (K): N 112.210 112.210 116.582 -4.372 RESID 492 (K): C 174.000 174.000 174.651 -0.651 RESID 492 (K): CA 53.920 53.920 54.964 -1.044 RESID 492 (K): CB 35.050 35.050 36.561 -1.511 RESID 493 (V): N 124.290 124.290 124.335 -0.045 RESID 493 (V): C 172.770 172.770 176.136 -3.366 RESID 493 (V): CA 62.620 62.620 62.695 -0.075 RESID 493 (V): CB 31.040 31.040 31.733 -0.693 RESID 493 (V): H 8.140 8.140 8.595 -0.455 RESID 494 (E): N 127.400 127.400 127.017 0.383 RESID 494 (E): C 171.240 171.240 175.039 -3.799 RESID 494 (E): CA 53.900 53.900 54.798 -0.898 RESID 494 (E): CB 29.460 29.460 29.505 -0.045 RESID 496 (G): N 110.170 110.170 108.935 1.235 RESID 496 (G): C 170.340 170.340 173.338 -2.998 RESID 496 (G): CA 43.790 43.790 45.133 -1.343 RESID 496 (G): H 8.380 8.380 8.492 -0.112 RESID 497 (Y): N 116.700 116.700 119.776 -3.076 RESID 497 (Y): C 170.680 170.680 174.401 -3.721 RESID 497 (Y): CA 55.880 55.880 54.719 1.161 RESID 497 (Y): CB 37.070 37.070 39.293 -2.223 RESID 497 (Y): H 7.100 7.100 7.692 -0.592 RESID 499 (K): N 118.550 118.550 118.466 0.084 RESID 499 (K): C 172.160 172.160 175.558 -3.398 RESID 499 (K): CA 53.450 53.450 54.280 -0.830 RESID 499 (K): CB 35.360 35.360 35.544 -0.184 RESID 501 (A): N 132.310 132.310 131.460 0.850 RESID 501 (A): C 176.620 176.620 178.816 -2.196 RESID 501 (A): CA 52.770 52.770 54.880 -2.110 RESID 501 (A): CB 16.730 16.730 18.848 -2.118 RESID 501 (A): H 8.910 8.910 9.040 -0.130 RESID 502 (L): N 116.370 116.370 118.728 -2.358 RESID 502 (L): C 174.590 174.590 178.712 -4.122 RESID 502 (L): CA 56.520 56.520 57.796 -1.276 RESID 502 (L): CB 38.500 38.500 41.659 -3.159 RESID 502 (L): H 7.090 7.090 7.839 -0.749 RESID 503 (R): N 117.390 117.390 119.675 -2.285 RESID 503 (R): C 175.440 175.440 177.810 -2.370 RESID 503 (R): CA 56.350 56.350 58.673 -2.323 RESID 503 (R): CB 29.270 29.270 30.008 -0.738 RESID 504 (D): N 115.000 115.000 118.375 -3.375 RESID 504 (D): C 174.190 174.190 176.586 -2.396 RESID 504 (D): CA 55.030 55.030 57.296 -2.266 RESID 504 (D): CB 38.490 38.490 41.185 -2.695 RESID 505 (W): N 116.270 116.270 117.838 -1.568 RESID 505 (W): C 174.200 174.200 177.466 -3.266 RESID 505 (W): CA 53.970 53.970 57.445 -3.475 RESID 505 (W): CB 29.670 29.670 30.447 -0.777 RESID 505 (W): H 7.620 7.620 7.667 -0.047 RESID 506 (M): N 109.460 109.460 114.579 -5.119 RESID 506 (M): C 172.980 172.980 178.001 -5.021 RESID 506 (M): CA 52.640 52.640 55.737 -3.097 RESID 506 (M): CB 29.630 29.630 32.728 -3.098 RESID 506 (M): H 6.430 6.430 7.975 -1.545 RESID 507 (G): N 106.190 106.190 104.722 1.468 RESID 507 (G): C 173.360 173.360 174.531 -1.171 RESID 507 (G): CA 45.630 45.630 44.802 0.828 RESID 507 (G): H 7.870 7.870 7.927 -0.057 RESID 508 (C): N 119.500 119.500 121.667 -2.167 RESID 508 (C): C 170.150 170.150 173.296 -3.146 RESID 508 (C): CA 53.990 53.990 57.071 -3.081 RESID 508 (C): CB 39.270 39.270 26.978 12.292 RESID 508 (C): H 7.790 7.790 8.142 -0.352 N HA C CA CB H RESID 320 (D): -1.779 ----- -1.212 -0.654 -2.377 ----- RESID 321 (G): -1.988 ----- -3.154 0.319 ----- 0.161 RESID 322 (N): -0.671 ----- -3.558 -1.792 -2.113 1.138 RESID 323 (F): -3.405 ----- -2.053 -2.811 -3.478 -1.865 RESID 324 (D): 3.281 ----- -2.913 0.645 -1.509 ----- RESID 325 (T): -6.180 ----- -3.453 -1.721 -5.686 -0.228 RESID 326 (V): -1.154 ----- -3.409 -0.072 -0.145 -0.710 RESID 327 (A): -1.019 ----- -2.563 -1.426 -0.404 0.490 RESID 328 (M): 1.790 ----- -2.589 -2.355 ----- -0.756 RESID 329 (L): -0.151 ----- -3.642 -1.517 -3.682 -0.549 RESID 330 (R): 3.276 ----- -1.945 -2.007 ----- ----- RESID 331 (G): 0.837 ----- -3.547 -0.237 ----- -0.124 RESID 332 (E): -1.270 ----- -3.967 -1.873 0.467 ----- RESID 333 (M): -0.555 ----- -2.884 -0.486 -1.064 -0.373 RESID 334 (F): 0.160 ----- -2.741 -1.524 1.411 0.173 RESID 335 (V): -0.773 ----- -2.647 -0.910 0.688 -0.149 RESID 336 (F): -4.196 ----- -0.803 -0.445 -1.019 -0.762 RESID 337 (K): 0.308 ----- -5.234 1.897 1.422 ----- RESID 338 (E): 6.298 ----- -2.320 -1.677 -3.295 ----- RESID 339 (R): 4.624 ----- -3.489 -0.481 -2.532 ----- RESID 340 (W): 2.934 ----- -3.127 -0.036 -1.764 0.446 RESID 341 (F): -0.129 ----- -3.322 -0.701 -0.610 0.195 RESID 342 (W): -3.842 ----- -3.412 -0.007 -0.577 0.239 RESID 344 (V): -1.665 ----- -2.986 -1.499 0.777 -0.114 RESID 345 (R): -2.767 ----- -2.127 0.424 1.731 ----- RESID 346 (N): 0.837 ----- ----- -0.205 ----- 0.605 RESID 347 (N): -0.907 ----- -2.409 -2.850 -2.115 -0.003 RESID 348 (Q): -1.709 ----- -2.229 -1.704 -1.375 -0.698 RESID 349 (V): 0.967 ----- -1.447 0.669 -1.010 -0.115 RESID 350 (M): 0.188 ----- -3.325 -0.813 -1.488 -0.533 RESID 351 (D): -1.621 ----- -2.926 -0.361 -1.912 ----- RESID 352 (G): -0.235 ----- -3.495 -1.375 ----- -0.261 RESID 353 (Y): -4.755 ----- -3.619 1.102 -2.276 -0.473 RESID 355 (M): -2.285 ----- -4.080 -0.318 -1.221 0.389 RESID 357 (I): 4.000 ----- -2.302 -0.793 0.955 0.249 RESID 358 (G): -0.482 ----- -3.174 -1.876 ----- -0.019 RESID 359 (Q): -2.171 ----- -4.076 -2.528 -1.057 -0.422 RESID 362 (R): -2.643 ----- -2.462 0.973 -0.882 ----- RESID 363 (G): 0.726 ----- -0.481 -1.338 ----- 0.372 RESID 364 (L): -2.001 ----- ----- 3.716 -2.453 -0.019 RESID 366 (A): -6.854 ----- -2.215 -1.772 -0.882 -1.024 RESID 367 (S): -2.105 ----- -0.640 -2.793 -2.202 -0.448 RESID 368 (I): -2.037 ----- -2.163 1.528 -1.533 -0.232 RESID 369 (N): -2.998 ----- ----- -0.012 -2.092 0.263 RESID 370 (T): -5.109 ----- -4.247 -0.560 -5.154 -0.672 RESID 371 (A): 0.780 ----- -1.856 -2.398 0.922 0.166 RESID 372 (Y): -2.381 ----- -4.885 -1.016 -1.589 0.262 RESID 373 (E): 0.406 ----- -3.421 -1.022 -0.947 ----- RESID 374 (R): -1.425 ----- -1.551 -0.108 -2.084 ----- RESID 375 (K): 1.232 ----- -2.974 0.121 -1.996 ----- RESID 376 (D): -1.291 ----- -2.530 -2.780 -2.987 ----- RESID 377 (G): 2.985 ----- -1.803 -1.091 ----- 0.246 RESID 378 (K): -1.598 ----- -3.012 0.730 -3.532 ----- RESID 379 (F): 0.607 ----- -2.899 -4.422 -0.679 -0.004 RESID 380 (V): 1.304 ----- -2.691 -1.584 -1.286 0.099 RESID 381 (F): -3.758 ----- -1.885 -0.654 1.405 -0.491 RESID 382 (F): -3.318 ----- -0.929 -0.754 -1.711 -0.709 RESID 383 (K): -1.823 ----- -2.898 0.700 -0.857 ----- RESID 384 (G): 3.322 ----- -3.520 -0.704 ----- -0.015 RESID 385 (D): -0.003 ----- -2.728 -1.460 -3.430 ----- RESID 386 (K): -1.365 ----- -2.788 -1.306 1.181 ----- RESID 387 (H): -4.799 ----- -4.216 -0.832 -1.781 -0.561 RESID 388 (W): -0.740 ----- -4.094 2.021 1.691 -0.204 RESID 389 (V): ----- ----- ----- -1.131 0.020 ----- RESID 391 (D): -4.462 ----- -2.785 -2.264 -1.157 ----- RESID 392 (E): -0.244 ----- ----- -1.011 ----- ----- RESID 394 (S): 0.429 ----- -1.899 -0.665 -2.171 0.284 RESID 395 (L): 7.718 ----- -2.112 0.226 -3.050 -0.038 RESID 396 (E): 2.545 ----- -3.466 -1.088 -1.122 ----- RESID 398 (G): -0.077 ----- ----- -0.626 ----- -0.031 RESID 399 (Y): -5.485 ----- -3.866 0.382 -1.372 -0.365 RESID 401 (K): -2.078 ----- -1.825 -1.115 0.230 ----- RESID 402 (H): 6.993 ----- -1.661 -0.938 -1.255 0.600 RESID 403 (I): 1.932 ----- -2.174 -0.146 -1.412 0.412 RESID 405 (E): -1.733 ----- -2.330 -1.738 -2.176 ----- RESID 406 (L): 2.692 ----- -2.586 1.046 -2.629 0.321 RESID 407 (G): -3.257 ----- -3.848 -1.233 ----- -0.635 RESID 408 (R): -1.531 ----- -2.317 0.064 -1.159 ----- RESID 409 (G): -1.128 ----- -2.571 -0.148 ----- -0.236 RESID 410 (L): -1.568 ----- -3.340 -0.299 -2.616 -0.030 RESID 412 (T): -5.686 ----- -3.519 -2.400 -0.424 -0.485 RESID 413 (D): -2.109 ----- -4.677 -1.347 -2.223 ----- RESID 414 (K): -0.335 ----- -5.120 -1.413 -3.423 ----- RESID 415 (I): -0.853 ----- -2.920 -1.433 -1.718 0.464 RESID 416 (D): -3.044 ----- -3.526 -0.063 -2.726 ----- RESID 417 (A): -6.683 ----- -3.065 -1.472 -3.606 -0.307 RESID 418 (A): 2.323 ----- -4.035 -1.034 0.879 -0.455 RESID 419 (L): -2.079 ----- -2.990 -1.241 -0.943 -0.191 RESID 420 (F): 0.081 ----- -3.646 0.878 -2.419 0.253 RESID 421 (W): 2.362 ----- -5.004 -2.244 -1.492 -0.308 RESID 422 (M): -0.633 ----- -3.101 -1.812 -0.684 -0.815 RESID 424 (N): -5.837 ----- -3.185 -2.399 -1.026 -1.076 RESID 425 (G): -0.431 ----- -2.505 -0.052 ----- -0.502 RESID 426 (K): 1.029 ----- -4.439 -0.537 -3.162 ----- RESID 427 (T): -1.391 ----- -2.830 -1.518 -0.151 -0.980 RESID 428 (Y): -0.493 ----- -3.218 -1.254 0.713 -0.045 RESID 429 (F): -4.339 ----- -2.448 -4.074 -0.079 -0.448 RESID 430 (F): -1.979 ----- -1.765 -0.861 -1.715 -0.190 RESID 431 (R): -0.579 ----- -3.407 -0.683 -1.367 ----- RESID 432 (G): 3.669 ----- -2.005 -0.340 ----- 0.364 RESID 433 (N): 3.906 ----- -2.485 -1.766 -2.647 -0.133 RESID 434 (K): -1.047 ----- -1.888 -1.478 0.130 ----- RESID 435 (Y): -4.417 ----- -3.935 -0.551 -0.394 -0.365 RESID 436 (Y): -2.578 ----- -4.318 0.108 -2.449 -0.400 RESID 437 (R): 1.060 ----- -5.042 -0.374 -1.029 ----- RESID 438 (F): 1.983 ----- -3.435 -0.224 0.104 0.037 RESID 439 (N): 1.096 ----- -2.410 -0.327 -2.398 -0.668 RESID 440 (E): -0.835 ----- -2.418 -2.061 -1.404 ----- RESID 441 (E): 0.127 ----- -2.634 -0.364 -1.476 ----- RESID 442 (L): -0.090 ----- -3.579 -1.805 -1.585 -0.469 RESID 443 (R): 0.088 ----- -2.365 -1.334 -4.131 ----- RESID 444 (A): 0.776 ----- -1.419 -1.332 -1.797 -0.238 RESID 445 (V): 4.471 ----- -2.999 -0.263 -0.675 -0.042 RESID 446 (D): 2.958 ----- -2.292 -0.899 -1.648 ----- RESID 447 (S): -0.790 ----- ----- 0.801 -1.876 0.145 RESID 448 (E): -0.303 ----- -3.107 -1.027 -3.210 ----- RESID 449 (Y): -2.646 ----- -3.601 0.645 -2.242 -0.019 RESID 451 (K): -0.524 ----- -3.687 -1.212 0.548 ----- RESID 452 (N): 1.931 ----- -3.435 -1.188 0.206 -0.098 RESID 453 (I): -2.341 ----- -3.506 -0.013 0.579 -0.595 RESID 454 (K): 3.545 ----- -3.057 -0.568 -1.397 ----- RESID 455 (V): 2.216 ----- ----- 0.014 -0.089 0.132 RESID 458 (G): 1.704 ----- -2.683 -1.644 ----- -0.038 RESID 459 (I): 0.564 ----- -2.645 -6.406 4.036 0.108 RESID 461 (E): -6.402 ----- -2.878 -2.107 -1.266 ----- RESID 462 (S): -4.519 ----- 0.774 -1.698 -0.579 0.048 RESID 464 (R): -5.225 ----- 0.776 -1.887 -2.172 ----- RESID 465 (G): -0.978 ----- -2.775 -1.116 ----- -0.090 RESID 466 (S): -0.284 ----- -2.239 -1.435 -0.069 0.791 RESID 467 (F): -0.468 ----- -3.342 -0.627 -3.163 -0.044 RESID 468 (M): -1.412 ----- -1.813 0.014 -1.154 0.567 RESID 469 (G): -1.622 ----- -3.769 -0.375 ----- -0.060 RESID 471 (D): 0.808 ----- -2.278 -1.563 -0.429 ----- RESID 473 (V): 9.147 ----- -2.930 0.068 -2.596 -0.286 RESID 474 (F): -2.387 ----- -0.743 -0.905 -0.684 -1.024 RESID 475 (T): -0.104 ----- -3.268 0.427 -0.539 0.070 RESID 476 (Y): 1.126 ----- -2.968 0.330 0.149 0.072 RESID 477 (F): -6.689 ----- -2.310 -1.304 0.008 -0.982 RESID 478 (Y): -5.575 ----- -2.160 -1.397 -0.188 -0.411 RESID 479 (K): -1.372 ----- -1.343 1.517 0.325 ----- RESID 482 (K): 5.608 ----- -3.916 -0.794 -0.700 ----- RESID 483 (Y): -3.105 ----- -3.822 -0.444 0.156 -0.188 RESID 484 (W): -1.855 ----- -4.829 1.716 0.812 -0.391 RESID 486 (F): 2.608 ----- -3.122 0.007 0.010 0.339 RESID 487 (N): 0.330 ----- -4.174 -0.652 -0.670 -0.213 RESID 488 (N): -1.404 ----- -4.233 -1.176 -0.828 -0.205 RESID 489 (Q): -1.280 ----- -2.087 -1.422 -2.010 0.117 RESID 490 (K): 0.183 ----- -4.102 -1.107 -1.140 ----- RESID 491 (L): -3.168 ----- -2.184 -1.266 -4.588 -0.215 RESID 492 (K): -4.372 ----- -0.651 -1.044 -1.511 ----- RESID 493 (V): -0.045 ----- -3.366 -0.075 -0.693 -0.455 RESID 494 (E): 0.383 ----- -3.799 -0.898 -0.045 ----- RESID 496 (G): 1.235 ----- -2.998 -1.343 ----- -0.112 RESID 497 (Y): -3.076 ----- -3.721 1.161 -2.223 -0.592 RESID 499 (K): 0.084 ----- -3.398 -0.830 -0.184 ----- RESID 501 (A): 0.850 ----- -2.196 -2.110 -2.118 -0.130 RESID 502 (L): -2.358 ----- -4.122 -1.276 -3.159 -0.749 RESID 503 (R): -2.285 ----- -2.370 -2.323 -0.738 ----- RESID 504 (D): -3.375 ----- -2.396 -2.266 -2.695 ----- RESID 505 (W): -1.568 ----- -3.266 -3.475 -0.777 -0.047 RESID 506 (M): -5.119 ----- -5.021 -3.097 -3.098 -1.545 RESID 507 (G): 1.468 ----- -1.171 0.828 ----- -0.057 RESID 508 (C): -2.167 ----- -3.146 -3.081 12.292 -0.352 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 163 Average Difference: 0.717 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.068 ppm Count: 156 Average Difference: 2.887 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 164 Average Difference: 0.915 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 2.325 ppm Count: 143 Average Difference: 1.082 +/- 2.065 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 114 Average Difference: 0.184 +/- 0.459 ppm