For BMRB entry 19699: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 121.166 1.425 RESID 2 (H): C 174.514 174.514 174.869 -0.355 RESID 2 (H): CA 54.301 54.301 55.551 -1.250 RESID 2 (H): CB 28.454 28.454 28.828 -0.374 RESID 2 (H): H 8.695 8.695 8.736 -0.041 RESID 3 (S): N 120.223 120.223 117.762 2.461 RESID 3 (S): C 175.623 175.623 175.029 0.594 RESID 3 (S): CA 58.703 58.703 58.805 -0.102 RESID 3 (S): CB 63.275 63.275 64.008 -0.733 RESID 3 (S): H 8.797 8.797 8.421 0.376 RESID 4 (L): N 126.300 126.300 126.663 -0.363 RESID 4 (L): C 175.677 175.677 176.049 -0.372 RESID 4 (L): CA 53.049 53.049 53.631 -0.582 RESID 4 (L): CB 41.607 41.607 41.797 -0.190 RESID 4 (L): H 8.332 8.332 8.192 0.140 RESID 5 (G): N 108.289 108.289 107.439 0.850 RESID 5 (G): C 171.743 171.743 173.324 -1.581 RESID 5 (G): CA 43.650 43.650 44.108 -0.459 RESID 5 (G): H 7.737 7.737 7.643 0.094 RESID 6 (C): N 112.366 112.366 122.853 -10.487 RESID 6 (C): C 172.715 172.715 174.489 -1.774 RESID 6 (C): CA 54.724 54.724 57.327 -2.603 RESID 6 (C): CB 48.588 48.588 28.740 19.848 RESID 6 (C): H 7.688 7.688 8.064 -0.376 RESID 7 (Y): N 122.399 122.399 119.852 2.547 RESID 7 (Y): C 174.024 174.024 174.408 -0.384 RESID 7 (Y): CA 56.653 56.653 56.123 0.530 RESID 7 (Y): CB 39.522 39.522 41.531 -2.009 RESID 7 (Y): H 8.733 8.733 8.916 -0.183 RESID 8 (F): N 123.806 123.806 122.275 1.531 RESID 8 (F): C 175.708 175.708 175.632 0.076 RESID 8 (F): CA 56.708 56.708 56.751 -0.043 RESID 8 (F): CB 39.575 39.575 40.924 -1.349 RESID 8 (F): H 9.088 9.088 8.958 0.130 RESID 9 (K): N 121.663 121.663 123.542 -1.879 RESID 9 (K): C 176.024 176.024 175.475 0.549 RESID 9 (K): CA 51.389 51.389 53.991 -2.602 RESID 9 (K): CB 37.561 37.561 36.911 0.650 RESID 9 (K): H 9.284 9.284 9.169 0.115 RESID 10 (G): N 109.739 109.739 108.351 1.388 RESID 10 (G): C 172.722 172.722 173.518 -0.796 RESID 10 (G): CA 44.202 44.202 43.953 0.249 RESID 10 (G): H 8.755 8.755 8.680 0.075 RESID 11 (I): N 122.761 122.761 123.710 -0.949 RESID 11 (I): C 174.106 174.106 174.951 -0.845 RESID 11 (I): CA 60.112 60.112 60.132 -0.020 RESID 11 (I): CB 42.745 42.745 41.820 0.925 RESID 11 (I): H 8.212 8.212 8.805 -0.593 RESID 12 (N): N 127.675 127.675 126.639 1.036 RESID 12 (N): CA 49.739 49.739 51.066 -1.327 RESID 12 (N): CB 37.585 37.585 38.070 -0.485 RESID 12 (N): H 9.050 9.050 8.736 0.314 RESID 13 (P): C 176.450 176.450 176.525 -0.075 RESID 14 (T): N 115.695 115.695 112.970 2.725 RESID 14 (T): C 173.172 173.172 174.074 -0.902 RESID 14 (T): CA 59.908 59.908 60.209 -0.301 RESID 14 (T): CB 70.727 70.727 72.187 -1.460 RESID 14 (T): H 9.320 9.320 8.598 0.722 RESID 15 (K): N 123.952 123.952 124.181 -0.229 RESID 15 (K): C 177.147 177.147 176.287 0.860 RESID 15 (K): CA 55.686 55.686 55.951 -0.265 RESID 15 (K): CB 31.964 31.964 33.461 -1.496 RESID 15 (K): H 8.534 8.534 8.453 0.081 RESID 16 (V): N 129.976 129.976 126.501 3.475 RESID 16 (V): CA 58.944 58.944 59.316 -0.371 RESID 16 (V): CB 32.014 32.014 32.117 -0.103 RESID 16 (V): H 8.836 8.836 8.422 0.414 RESID 17 (P): C 176.397 176.397 175.584 0.813 RESID 18 (S): N 117.885 117.885 117.420 0.465 RESID 18 (S): C 174.516 174.516 174.304 0.212 RESID 18 (S): CA 56.695 56.695 57.420 -0.725 RESID 18 (S): CB 64.232 64.232 64.832 -0.600 RESID 18 (S): H 8.303 8.303 7.806 0.497 RESID 19 (S): N 120.346 120.346 117.776 2.570 RESID 19 (S): C 173.829 173.829 174.708 -0.879 RESID 19 (S): CA 58.080 58.080 59.019 -0.939 RESID 19 (S): CB 62.659 62.659 63.456 -0.797 RESID 19 (S): H 8.679 8.679 8.363 0.316 RESID 20 (D): N 126.377 126.377 124.900 1.477 RESID 20 (D): CA 52.384 52.384 53.016 -0.632 RESID 20 (D): CB 41.535 41.535 42.151 -0.616 RESID 20 (D): H 8.247 8.247 7.559 0.688 RESID 21 (P): C 177.616 177.616 176.883 0.733 RESID 22 (R): N 119.127 119.127 117.302 1.825 RESID 22 (R): C 175.307 175.307 176.269 -0.962 RESID 22 (R): CA 55.414 55.414 55.827 -0.413 RESID 22 (R): CB 28.805 28.805 30.892 -2.087 RESID 22 (R): H 8.692 8.692 8.294 0.398 RESID 23 (T): N 120.270 120.270 118.813 1.457 RESID 23 (T): C 172.509 172.509 173.989 -1.480 RESID 23 (T): CA 63.089 63.089 63.531 -0.442 RESID 23 (T): CB 69.254 69.254 69.543 -0.289 RESID 23 (T): H 8.265 8.265 8.399 -0.134 RESID 24 (V): N 129.461 129.461 128.514 0.947 RESID 24 (V): C 174.663 174.663 174.551 0.112 RESID 24 (V): CA 60.984 60.984 61.750 -0.766 RESID 24 (V): CB 31.604 31.604 32.001 -0.397 RESID 24 (V): H 8.992 8.992 8.894 0.098 RESID 25 (L): N 126.449 126.449 129.468 -3.019 RESID 25 (L): C 174.669 174.669 175.578 -0.909 RESID 25 (L): CA 52.247 52.247 53.344 -1.097 RESID 25 (L): CB 44.162 44.162 42.532 1.629 RESID 25 (L): H 9.281 9.281 8.694 0.587 RESID 26 (K): N 120.574 120.574 125.044 -4.470 RESID 26 (K): C 175.637 175.637 174.900 0.737 RESID 26 (K): CA 53.665 53.665 54.794 -1.129 RESID 26 (K): CB 36.820 36.820 35.594 1.226 RESID 26 (K): H 8.832 8.832 8.890 -0.058 RESID 27 (C): N 126.079 126.079 126.624 -0.545 RESID 27 (C): C 172.527 172.527 174.432 -1.905 RESID 27 (C): CA 52.428 52.428 58.143 -5.715 RESID 27 (C): CB 44.628 44.628 26.661 17.967 RESID 27 (C): H 8.709 8.709 8.915 -0.206 RESID 28 (T): N 122.887 122.887 121.756 1.131 RESID 28 (T): C 172.844 172.844 173.971 -1.127 RESID 28 (T): CA 64.228 64.228 63.394 0.834 RESID 28 (T): CB 68.222 68.222 69.147 -0.925 RESID 28 (T): H 8.086 8.086 8.397 -0.311 RESID 29 (L): N 127.761 127.761 129.224 -1.463 RESID 29 (L): CA 50.361 50.361 50.941 -0.580 RESID 29 (L): CB 39.791 39.791 43.299 -3.508 RESID 29 (L): H 8.452 8.452 8.050 0.402 RESID 30 (P): C 174.451 174.451 175.826 -1.375 RESID 31 (D): N 120.693 120.693 122.568 -1.875 RESID 31 (D): C 175.442 175.442 175.204 0.238 RESID 31 (D): CA 52.922 52.922 53.902 -0.980 RESID 31 (D): CB 38.245 38.245 39.760 -1.515 RESID 31 (D): H 8.380 8.380 8.495 -0.115 RESID 32 (V): N 127.962 127.962 123.843 4.119 RESID 32 (V): C 173.841 173.841 175.378 -1.537 RESID 32 (V): CA 60.968 60.968 61.580 -0.612 RESID 32 (V): CB 33.402 33.402 33.505 -0.103 RESID 32 (V): H 7.195 7.195 7.727 -0.532 RESID 33 (K): N 127.967 127.967 129.750 -1.783 RESID 33 (K): C 176.805 176.805 175.788 1.017 RESID 33 (K): CA 54.758 54.758 55.440 -0.682 RESID 33 (K): CB 30.073 30.073 31.438 -1.365 RESID 33 (K): H 8.375 8.375 8.863 -0.488 RESID 34 (V): N 110.772 110.772 115.202 -4.430 RESID 34 (V): C 174.766 174.766 174.177 0.589 RESID 34 (V): CA 56.939 56.939 58.830 -1.891 RESID 34 (V): CB 34.674 34.674 35.360 -0.686 RESID 34 (V): H 6.445 6.445 7.505 -1.060 RESID 35 (N): N 123.757 123.757 121.297 2.460 RESID 35 (N): C 173.218 173.218 174.237 -1.019 RESID 35 (N): CA 53.636 53.636 53.470 0.166 RESID 35 (N): CB 36.128 36.128 36.868 -0.740 RESID 35 (N): H 8.723 8.723 8.756 -0.033 RESID 36 (A): N 124.355 124.355 126.775 -2.420 RESID 36 (A): C 175.731 175.731 174.995 0.736 RESID 36 (A): H 7.176 7.176 8.184 -1.008 RESID 37 (S): N 116.842 116.842 113.764 3.078 RESID 37 (S): C 173.137 173.137 172.755 0.382 RESID 37 (S): CA 56.592 56.592 57.193 -0.601 RESID 37 (S): CB 65.760 65.760 66.825 -1.065 RESID 37 (S): H 8.185 8.185 7.793 0.392 RESID 38 (W): N 123.519 123.519 121.363 2.156 RESID 38 (W): C 174.100 174.100 176.179 -2.079 RESID 38 (W): CA 54.834 54.834 55.753 -0.919 RESID 38 (W): CB 28.594 28.594 33.928 -5.334 RESID 38 (W): H 8.895 8.895 9.129 -0.234 RESID 39 (T): N 120.476 120.476 119.653 0.823 RESID 39 (T): C 174.400 174.400 173.825 0.575 RESID 39 (T): CA 61.580 61.580 61.635 -0.055 RESID 39 (T): CB 70.182 70.182 70.427 -0.244 RESID 39 (T): H 9.073 9.073 9.083 -0.010 RESID 40 (L): N 129.561 129.561 127.805 1.756 RESID 40 (L): C 173.008 173.008 175.672 -2.664 RESID 40 (L): H 10.036 10.036 9.079 0.957 RESID 41 (E): N 126.217 126.217 123.108 3.109 RESID 41 (E): C 174.208 174.208 175.069 -0.861 RESID 41 (E): CA 53.151 53.151 54.340 -1.189 RESID 41 (E): CB 31.092 31.092 33.782 -2.690 RESID 41 (E): H 8.504 8.504 8.641 -0.137 RESID 42 (W): N 131.942 131.942 127.632 4.310 RESID 42 (W): C 174.332 174.332 175.925 -1.593 RESID 42 (W): CA 55.084 55.084 56.941 -1.857 RESID 42 (W): CB 27.913 27.913 30.387 -2.474 RESID 42 (W): H 9.446 9.446 9.055 0.391 RESID 43 (V): N 127.871 127.871 123.637 4.234 RESID 43 (V): C 175.693 175.693 174.953 0.740 RESID 43 (V): CA 62.219 62.219 60.995 1.224 RESID 43 (V): CB 31.454 31.454 35.033 -3.579 RESID 43 (V): H 9.065 9.065 9.366 -0.301 RESID 44 (V): N 129.882 129.882 126.621 3.261 RESID 44 (V): C 176.740 176.740 176.304 0.436 RESID 44 (V): CA 61.175 61.175 61.160 0.015 RESID 44 (V): CB 28.485 28.485 32.094 -3.609 RESID 44 (V): H 8.895 8.895 8.957 -0.062 RESID 45 (V): N 125.719 125.719 129.566 -3.847 RESID 45 (V): C 179.320 179.320 176.470 2.850 RESID 45 (V): CA 66.862 66.862 65.883 0.979 RESID 45 (V): CB 31.205 31.205 32.050 -0.845 RESID 45 (V): H 7.462 7.462 8.245 -0.783 RESID 46 (N): N 114.964 114.964 116.076 -1.112 RESID 46 (N): C 175.545 175.545 176.005 -0.460 RESID 46 (N): CA 54.810 54.810 55.211 -0.401 RESID 46 (N): CB 36.077 36.077 38.537 -2.460 RESID 46 (N): H 8.550 8.550 7.651 0.899 RESID 47 (L): N 117.360 117.360 116.690 0.670 RESID 47 (L): C 175.920 175.920 176.671 -0.751 RESID 47 (L): CA 53.266 53.266 54.754 -1.488 RESID 47 (L): CB 41.645 41.645 42.529 -0.884 RESID 47 (L): H 7.023 7.023 7.638 -0.615 RESID 48 (H): N 116.042 116.042 115.860 0.182 RESID 48 (H): C 172.021 172.021 174.161 -2.140 RESID 48 (H): CA 55.594 55.594 57.134 -1.540 RESID 48 (H): CB 26.230 26.230 26.785 -0.555 RESID 48 (H): H 7.581 7.581 7.819 -0.238 RESID 49 (T): N 107.923 107.923 111.567 -3.644 RESID 49 (T): C 171.828 171.828 172.344 -0.516 RESID 49 (T): CA 58.493 58.493 60.680 -2.187 RESID 49 (T): CB 68.152 68.152 71.374 -3.222 RESID 49 (T): H 7.011 7.011 7.859 -0.848 RESID 50 (S): N 114.393 114.393 115.257 -0.864 RESID 50 (S): C 172.904 172.904 173.142 -0.238 RESID 50 (S): CA 55.318 55.318 56.855 -1.537 RESID 50 (S): CB 66.748 66.748 66.462 0.286 RESID 50 (S): H 8.066 8.066 8.292 -0.226 RESID 51 (V): N 123.100 123.100 120.272 2.828 RESID 51 (V): C 176.585 176.585 175.530 1.055 RESID 51 (V): CA 63.214 63.214 62.488 0.726 RESID 51 (V): CB 31.351 31.351 32.757 -1.406 RESID 51 (V): H 8.667 8.667 8.638 0.029 RESID 52 (D): N 129.313 129.313 128.375 0.938 RESID 52 (D): C 173.916 173.916 174.742 -0.826 RESID 52 (D): CA 56.742 56.742 54.526 2.216 RESID 52 (D): CB 39.928 39.928 39.102 0.827 RESID 52 (D): H 9.402 9.402 8.483 0.919 RESID 53 (V): N 118.437 118.437 122.816 -4.379 RESID 53 (V): C 175.402 175.402 173.409 1.993 RESID 53 (V): CA 59.768 59.768 61.627 -1.859 RESID 53 (V): CB 34.846 34.846 34.863 -0.017 RESID 53 (V): H 7.080 7.080 8.449 -1.369 RESID 54 (T): N 115.972 115.972 118.604 -2.632 RESID 54 (T): C 174.081 174.081 173.436 0.645 RESID 54 (T): CA 58.682 58.682 59.775 -1.093 RESID 54 (T): CB 70.590 70.590 71.594 -1.004 RESID 54 (T): H 9.682 9.682 9.026 0.656 RESID 55 (S): N 117.493 117.493 118.792 -1.299 RESID 55 (S): C 172.532 172.532 172.865 -0.333 RESID 55 (S): CA 58.440 58.440 56.943 1.497 RESID 55 (S): CB 64.406 64.406 65.016 -0.610 RESID 55 (S): H 9.115 9.115 8.329 0.786 RESID 56 (Y): N 127.570 127.570 126.495 1.075 RESID 56 (Y): C 173.235 173.235 175.459 -2.224 RESID 56 (Y): CA 58.291 58.291 56.145 2.146 RESID 56 (Y): CB 40.634 40.634 40.904 -0.270 RESID 56 (Y): H 8.706 8.706 9.378 -0.672 RESID 57 (Y): N 126.921 126.921 120.821 6.100 RESID 57 (Y): C 175.189 175.189 175.199 -0.010 RESID 57 (Y): CA 54.410 54.410 56.244 -1.834 RESID 57 (Y): CB 40.543 40.543 43.027 -2.484 RESID 57 (Y): H 9.160 9.160 9.711 -0.551 RESID 58 (E): N 114.689 114.689 121.209 -6.520 RESID 58 (E): C 176.098 176.098 174.817 1.281 RESID 58 (E): CA 55.321 55.321 55.450 -0.129 RESID 58 (E): CB 33.997 33.997 34.125 -0.128 RESID 58 (E): H 7.814 7.814 8.982 -1.168 RESID 59 (S): N 118.144 118.144 120.901 -2.757 RESID 59 (S): C 172.474 172.474 173.169 -0.695 RESID 59 (S): CA 56.261 56.261 56.402 -0.141 RESID 59 (S): CB 67.299 67.299 65.226 2.073 RESID 59 (S): H 9.059 9.059 8.891 0.168 RESID 60 (S): N 120.314 120.314 113.836 6.478 RESID 60 (S): CA 56.956 56.956 56.408 0.548 RESID 60 (S): CB 65.027 65.027 64.230 0.797 RESID 60 (S): H 9.489 9.489 8.668 0.821 RESID 61 (P): C 175.753 175.753 176.978 -1.225 RESID 62 (N): N 110.807 110.807 112.101 -1.294 RESID 62 (N): C 174.630 174.630 175.056 -0.426 RESID 62 (N): CA 51.410 51.410 53.495 -2.085 RESID 62 (N): CB 39.956 39.956 40.624 -0.668 RESID 62 (N): H 7.693 7.693 7.986 -0.293 RESID 63 (S): N 115.903 115.903 116.780 -0.877 RESID 63 (S): C 171.926 171.926 173.611 -1.685 RESID 63 (S): CA 57.927 57.927 57.302 0.625 RESID 63 (S): CB 64.472 64.472 64.787 -0.315 RESID 63 (S): H 7.636 7.636 8.289 -0.653 RESID 64 (E): N 128.229 128.229 125.654 2.575 RESID 64 (E): CA 55.327 55.327 54.314 1.013 RESID 64 (E): CB 25.436 25.436 30.048 -4.612 RESID 64 (E): H 9.432 9.432 8.695 0.737 RESID 65 (P): C 175.912 175.912 176.373 -0.461 RESID 66 (R): N 125.093 125.093 123.195 1.898 RESID 66 (R): C 175.221 175.221 175.196 0.025 RESID 66 (R): CA 53.753 53.753 53.180 0.573 RESID 66 (R): CB 32.172 32.172 34.301 -2.129 RESID 66 (R): H 8.054 8.054 8.747 -0.693 RESID 67 (F): N 126.028 126.028 122.497 3.531 RESID 67 (F): C 174.478 174.478 174.898 -0.420 RESID 67 (F): CA 58.896 58.896 59.200 -0.304 RESID 67 (F): CB 38.054 38.054 38.471 -0.417 RESID 67 (F): H 9.078 9.078 8.923 0.155 RESID 68 (L): N 127.080 127.080 128.833 -1.753 RESID 68 (L): C 175.994 175.994 175.646 0.348 RESID 68 (L): CA 54.872 54.872 55.867 -0.995 RESID 68 (L): CB 44.775 44.775 43.398 1.377 RESID 68 (L): H 8.477 8.477 8.528 -0.051 RESID 69 (R): N 111.037 111.037 111.660 -0.623 RESID 69 (R): C 172.738 172.738 173.363 -0.625 RESID 69 (R): CA 54.926 54.926 54.615 0.311 RESID 69 (R): CB 29.729 29.729 31.965 -2.236 RESID 69 (R): H 6.560 6.560 7.088 -0.528 RESID 70 (A): N 124.959 124.959 122.990 1.969 RESID 70 (A): C 177.538 177.538 175.956 1.582 RESID 70 (A): CA 50.155 50.155 51.236 -1.081 RESID 70 (A): CB 18.600 18.600 22.154 -3.554 RESID 70 (A): H 8.749 8.749 8.406 0.343 RESID 71 (I): N 120.318 120.318 123.212 -2.894 RESID 71 (I): C 174.971 174.971 175.343 -0.372 RESID 71 (I): CA 59.181 59.181 60.054 -0.873 RESID 71 (I): CB 40.500 40.500 42.170 -1.670 RESID 71 (I): H 8.532 8.532 9.224 -0.692 RESID 72 (L): N 124.858 124.858 126.490 -1.632 RESID 72 (L): C 176.383 176.383 177.447 -1.064 RESID 72 (L): CA 56.146 56.146 55.532 0.614 RESID 72 (L): CB 40.535 40.535 42.452 -1.917 RESID 72 (L): H 8.370 8.370 8.765 -0.395 RESID 73 (N): N 118.206 118.206 120.605 -2.399 RESID 73 (N): C 174.181 174.181 175.032 -0.851 RESID 73 (N): CA 50.689 50.689 52.340 -1.651 RESID 73 (N): CB 36.110 36.110 37.174 -1.064 RESID 73 (N): H 8.220 8.220 8.697 -0.477 RESID 74 (F): N 123.331 123.331 124.189 -0.858 RESID 74 (F): C 176.458 176.458 175.375 1.083 RESID 74 (F): CA 59.394 59.394 60.261 -0.867 RESID 74 (F): CB 39.548 39.548 39.592 -0.044 RESID 74 (F): H 7.606 7.606 8.333 -0.727 RESID 75 (T): N 109.350 109.350 111.590 -2.240 RESID 75 (T): H 7.826 7.826 7.914 -0.088 RESID 76 (P): C 176.832 176.832 176.193 0.639 RESID 77 (M): N 122.265 122.265 117.614 4.651 RESID 77 (M): C 176.515 176.515 175.645 0.870 RESID 77 (M): CA 55.525 55.525 54.775 0.750 RESID 77 (M): CB 30.039 30.039 32.563 -2.524 RESID 77 (M): H 8.404 8.404 8.333 0.071 RESID 78 (H): N 123.575 123.575 119.639 3.936 RESID 78 (H): C 175.951 175.951 175.582 0.369 RESID 78 (H): CA 55.574 55.574 55.647 -0.073 RESID 78 (H): CB 29.895 29.895 29.262 0.633 RESID 78 (H): H 8.469 8.469 7.833 0.636 RESID 80 (L): C 177.711 177.711 176.411 1.300 RESID 81 (R): N 119.707 119.707 120.962 -1.255 RESID 81 (R): C 177.060 177.060 174.873 2.187 RESID 81 (R): H 8.368 8.368 8.303 0.065 RESID 82 (T): N 114.163 114.163 111.577 2.586 RESID 82 (T): C 174.712 174.712 174.097 0.615 RESID 82 (T): CA 62.533 62.533 63.217 -0.684 RESID 82 (T): H 7.936 7.936 8.201 -0.265 RESID 83 (K): N 121.875 121.875 119.550 2.325 RESID 83 (K): C 175.855 175.855 176.294 -0.439 RESID 83 (K): CA 55.700 55.700 54.855 0.845 RESID 83 (K): CB 32.322 32.322 33.309 -0.987 RESID 83 (K): H 8.092 8.092 7.726 0.366 RESID 84 (N): N 118.272 118.272 120.964 -2.692 RESID 84 (N): C 176.216 176.216 175.245 0.971 RESID 84 (N): CA 52.602 52.602 52.790 -0.188 RESID 84 (N): CB 38.706 38.706 37.718 0.988 RESID 84 (N): H 8.163 8.163 8.661 -0.498 RESID 85 (L): N 123.394 123.394 124.219 -0.825 RESID 85 (L): C 176.987 176.987 177.022 -0.035 RESID 85 (L): CA 54.266 54.266 54.825 -0.559 RESID 85 (L): CB 40.497 40.497 42.756 -2.259 RESID 85 (L): H 8.382 8.382 7.900 0.482 RESID 86 (L): N 122.330 122.330 122.616 -0.286 RESID 86 (L): C 175.867 175.867 176.743 -0.876 RESID 86 (L): CA 54.615 54.615 54.916 -0.301 RESID 86 (L): CB 42.488 42.488 42.173 0.314 RESID 86 (L): H 8.350 8.350 8.578 -0.228 RESID 87 (K): N 121.964 121.964 122.246 -0.282 RESID 87 (K): C 179.215 179.215 178.273 0.942 RESID 87 (K): CA 54.413 54.413 53.966 0.447 RESID 87 (K): CB 35.919 35.919 34.175 1.744 RESID 87 (K): H 9.560 9.560 8.824 0.736 RESID 88 (V): N 124.714 124.714 121.592 3.122 RESID 88 (V): C 181.289 181.289 177.988 3.301 RESID 88 (V): CA 66.731 66.731 66.347 0.384 RESID 88 (V): CB 30.096 30.096 31.799 -1.703 RESID 88 (V): H 8.331 8.331 8.835 -0.503 RESID 89 (K): N 119.721 119.721 116.831 2.890 RESID 89 (K): C 176.988 176.988 176.291 0.697 RESID 89 (K): CA 54.733 54.733 58.629 -3.896 RESID 89 (K): CB 30.437 30.437 31.155 -0.718 RESID 89 (K): H 8.356 8.356 8.201 0.155 RESID 90 (D): N 117.057 117.057 118.099 -1.042 RESID 90 (D): C 174.938 174.938 175.982 -1.044 RESID 90 (D): CA 54.722 54.722 54.389 0.333 RESID 90 (D): CB 42.585 42.585 41.031 1.554 RESID 90 (D): H 7.613 7.613 7.695 -0.082 RESID 91 (G): N 104.457 104.457 105.795 -1.338 RESID 91 (G): C 172.136 172.136 173.198 -1.062 RESID 91 (G): CA 44.478 44.478 44.676 -0.198 RESID 91 (G): H 8.078 8.078 8.004 0.074 RESID 92 (F): N 117.903 117.903 118.766 -0.863 RESID 92 (F): C 173.925 173.925 174.233 -0.308 RESID 92 (F): CA 56.773 56.773 56.774 -0.001 RESID 92 (F): CB 42.583 42.583 40.862 1.721 RESID 92 (F): H 7.038 7.038 7.644 -0.606 RESID 93 (Q): N 123.497 123.497 124.554 -1.057 RESID 93 (Q): C 173.550 173.550 174.451 -0.901 RESID 93 (Q): CA 53.751 53.751 53.914 -0.163 RESID 93 (Q): CB 33.893 33.893 30.505 3.388 RESID 93 (Q): H 8.716 8.716 8.878 -0.162 RESID 94 (V): N 130.740 130.740 129.504 1.236 RESID 94 (V): C 176.502 176.502 175.488 1.014 RESID 94 (V): CA 61.531 61.531 62.190 -0.659 RESID 94 (V): CB 32.147 32.147 32.742 -0.595 RESID 94 (V): H 9.180 9.180 8.737 0.443 RESID 95 (D): N 128.925 128.925 128.050 0.875 RESID 95 (D): C 175.655 175.655 175.955 -0.300 RESID 95 (D): CA 54.302 54.302 54.831 -0.529 RESID 95 (D): CB 40.101 40.101 41.632 -1.531 RESID 95 (D): H 8.397 8.397 8.774 -0.377 RESID 96 (N): N 126.934 126.934 124.027 2.907 RESID 96 (N): C 176.193 176.193 174.742 1.451 RESID 96 (N): CA 51.702 51.702 51.903 -0.201 RESID 96 (N): CB 38.784 38.784 38.424 0.360 RESID 96 (N): H 8.367 8.367 8.617 -0.250 RESID 97 (S): N 117.606 117.606 116.091 1.515 RESID 97 (S): C 176.522 176.522 174.869 1.653 RESID 97 (S): CA 58.237 58.237 57.212 1.025 RESID 97 (S): CB 63.473 63.473 64.630 -1.157 RESID 97 (S): H 8.645 8.645 8.681 -0.036 RESID 98 (T): N 115.391 115.391 118.625 -3.234 RESID 98 (T): C 175.591 175.591 175.507 0.084 RESID 98 (T): CA 61.477 61.477 62.677 -1.200 RESID 98 (T): CB 68.670 68.670 68.901 -0.231 RESID 98 (T): H 8.722 8.722 8.971 -0.249 RESID 99 (D): N 120.196 120.196 121.254 -1.058 RESID 99 (D): C 176.485 176.485 177.365 -0.880 RESID 99 (D): CA 54.177 54.177 55.647 -1.470 RESID 99 (D): CB 42.256 42.256 41.224 1.032 RESID 99 (D): H 8.326 8.326 8.075 0.251 RESID 100 (N): N 118.377 118.377 117.939 0.438 RESID 100 (N): C 176.916 176.916 176.711 0.205 RESID 100 (N): CA 52.768 52.768 54.404 -1.636 RESID 100 (N): CB 37.948 37.948 39.095 -1.147 RESID 100 (N): H 7.905 7.905 8.097 -0.192 RESID 101 (G): N 110.470 110.470 106.019 4.451 RESID 101 (G): C 173.824 173.824 174.525 -0.701 RESID 101 (G): CA 45.458 45.458 45.620 -0.162 RESID 101 (G): H 8.450 8.450 8.569 -0.119 RESID 102 (N): N 121.816 121.816 118.818 2.998 RESID 102 (N): C 174.402 174.402 175.126 -0.724 RESID 102 (N): CA 51.446 51.446 52.575 -1.129 RESID 102 (N): CB 40.494 40.494 38.826 1.668 RESID 102 (N): H 8.707 8.707 8.245 0.462 RESID 103 (G): N 108.784 108.784 106.911 1.873 RESID 103 (G): C 174.814 174.814 174.025 0.789 RESID 103 (G): CA 47.206 47.206 45.410 1.796 RESID 103 (G): H 7.977 7.977 7.799 0.178 RESID 104 (G): N 114.736 114.736 112.933 1.803 RESID 104 (G): C 174.470 174.470 174.281 0.189 RESID 104 (G): CA 45.274 45.274 45.091 0.183 RESID 104 (G): H 8.589 8.589 8.804 -0.215 RESID 105 (N): N 120.001 120.001 121.085 -1.084 RESID 105 (N): C 171.914 171.914 173.577 -1.663 RESID 105 (N): CA 52.052 52.052 53.550 -1.498 RESID 105 (N): CB 36.579 36.579 39.351 -2.772 RESID 105 (N): H 7.561 7.561 7.589 -0.028 RESID 106 (L): N 122.396 122.396 124.016 -1.620 RESID 106 (L): C 175.196 175.196 174.664 0.532 RESID 106 (L): CA 52.957 52.957 53.424 -0.467 RESID 106 (L): CB 41.741 41.741 42.979 -1.238 RESID 106 (L): H 7.775 7.775 7.803 -0.028 RESID 107 (Y): N 123.722 123.722 126.870 -3.148 RESID 107 (Y): C 175.955 175.955 175.845 0.110 RESID 107 (Y): CA 55.879 55.879 56.747 -0.868 RESID 107 (Y): CB 39.562 39.562 38.550 1.012 RESID 107 (Y): H 9.210 9.210 8.975 0.235 RESID 108 (V): N 121.472 121.472 124.878 -3.406 RESID 108 (V): C 177.065 177.065 175.593 1.472 RESID 108 (V): CA 60.035 60.035 60.864 -0.829 RESID 108 (V): CB 32.041 32.041 32.981 -0.940 RESID 108 (V): H 8.991 8.991 8.715 0.276 RESID 109 (Y): N 129.064 129.064 127.967 1.097 RESID 109 (Y): CA 57.187 57.187 57.132 0.055 RESID 109 (Y): CB 37.223 37.223 38.048 -0.825 RESID 109 (Y): H 9.242 9.242 8.194 1.048 RESID 110 (P): C 176.067 176.067 176.509 -0.442 RESID 111 (N): N 112.749 112.749 116.027 -3.278 RESID 111 (N): C 175.296 175.296 175.375 -0.079 RESID 111 (N): CA 52.972 52.972 53.608 -0.636 RESID 111 (N): CB 36.505 36.505 38.018 -1.513 RESID 111 (N): H 8.031 8.031 8.291 -0.260 RESID 112 (A): N 124.990 124.990 122.583 2.407 RESID 112 (A): C 178.295 178.295 176.972 1.323 RESID 112 (A): CA 52.211 52.211 51.839 0.372 RESID 112 (A): CB 18.690 18.690 19.791 -1.101 RESID 112 (A): H 7.678 7.678 7.405 0.273 RESID 113 (T): N 116.898 116.898 115.858 1.040 RESID 113 (T): C 175.601 175.601 176.325 -0.724 RESID 113 (T): CA 63.391 63.391 63.320 0.071 RESID 113 (T): CB 69.220 69.220 69.508 -0.288 RESID 113 (T): H 8.530 8.530 8.161 0.369 RESID 114 (T): N 122.908 122.908 119.917 2.991 RESID 114 (T): C 175.178 175.178 176.724 -1.546 RESID 114 (T): CA 63.941 63.941 64.828 -0.887 RESID 114 (T): CB 68.628 68.628 68.447 0.181 RESID 114 (T): H 8.530 8.530 8.407 0.123 RESID 115 (G): N 114.662 114.662 109.499 5.163 RESID 115 (G): C 175.853 175.853 176.249 -0.396 RESID 115 (G): CA 45.060 45.060 46.821 -1.761 RESID 115 (G): H 8.822 8.822 8.403 0.419 RESID 116 (S): N 118.029 118.029 117.226 0.803 RESID 116 (S): C 176.740 176.740 177.061 -0.321 RESID 116 (S): CA 61.370 61.370 60.420 0.950 RESID 116 (S): CB 62.652 62.652 62.558 0.094 RESID 116 (S): H 8.138 8.138 7.988 0.150 RESID 117 (A): N 124.981 124.981 125.866 -0.885 RESID 117 (A): C 178.629 178.629 179.788 -1.159 RESID 117 (A): CA 54.730 54.730 55.180 -0.450 RESID 117 (A): CB 17.293 17.293 18.421 -1.128 RESID 117 (A): H 8.787 8.787 8.004 0.783 RESID 118 (D): N 115.338 115.338 116.832 -1.494 RESID 118 (D): C 176.339 176.339 177.345 -1.006 RESID 118 (D): CA 55.247 55.247 56.459 -1.212 RESID 118 (D): CB 40.254 40.254 40.612 -0.358 RESID 118 (D): H 7.937 7.937 8.216 -0.280 RESID 119 (S): N 115.239 115.239 113.743 1.496 RESID 119 (S): C 173.992 173.992 174.370 -0.378 RESID 119 (S): CA 57.490 57.490 58.271 -0.781 RESID 119 (S): CB 64.406 64.406 63.141 1.265 RESID 119 (S): H 7.831 7.831 7.406 0.425 RESID 120 (V): N 124.259 124.259 125.108 -0.849 RESID 120 (V): C 175.395 175.395 175.957 -0.562 RESID 120 (V): CA 62.132 62.132 63.938 -1.806 RESID 120 (V): CB 31.292 31.292 32.090 -0.798 RESID 120 (V): H 7.360 7.360 7.288 0.072 RESID 121 (R): N 129.213 129.213 124.995 4.218 RESID 121 (R): C 174.280 174.280 174.023 0.257 RESID 121 (R): CA 55.023 55.023 52.687 2.336 RESID 121 (R): CB 33.303 33.303 34.572 -1.269 RESID 121 (R): H 9.752 9.752 9.057 0.695 RESID 122 (C): N 119.036 119.036 121.495 -2.459 RESID 122 (C): C 174.282 174.282 173.476 0.806 RESID 122 (C): CA 54.809 54.809 57.288 -2.479 RESID 122 (C): CB 46.263 46.263 28.136 18.127 RESID 122 (C): H 8.568 8.568 8.656 -0.088 RESID 123 (R): N 124.532 124.532 129.813 -5.281 RESID 123 (R): C 175.100 175.100 174.207 0.893 RESID 123 (R): CA 55.158 55.158 55.334 -0.176 RESID 123 (R): CB 30.910 30.910 32.512 -1.602 RESID 123 (R): H 9.099 9.099 8.865 0.234 RESID 124 (L): N 132.168 132.168 128.284 3.884 RESID 124 (L): C 173.758 173.758 174.436 -0.678 RESID 124 (L): H 10.076 10.076 9.295 0.781 RESID 125 (R): N 128.271 128.271 128.830 -0.559 RESID 125 (R): C 175.505 175.505 174.468 1.037 RESID 125 (R): CA 53.601 53.601 54.060 -0.459 RESID 125 (R): CB 30.799 30.799 32.541 -1.742 RESID 125 (R): H 9.086 9.086 9.166 -0.080 RESID 126 (M): N 108.020 108.020 128.340 -20.320 RESID 126 (M): C 174.911 174.911 173.903 1.008 RESID 126 (M): CA 54.118 54.118 54.634 -0.516 RESID 126 (M): CB 33.459 33.459 35.197 -1.738 RESID 126 (M): H 9.003 9.003 8.948 0.055 RESID 127 (C): N 126.794 126.794 126.317 0.477 RESID 127 (C): CA 52.185 52.185 55.644 -3.459 RESID 127 (C): CB 46.262 46.262 26.521 19.741 RESID 127 (C): H 8.849 8.849 8.819 0.030 RESID 128 (P): C 174.880 174.880 175.430 -0.550 RESID 129 (W): N 118.064 118.064 120.764 -2.700 RESID 129 (W): C 173.252 173.252 176.181 -2.929 RESID 129 (W): CA 55.336 55.336 55.581 -0.246 RESID 129 (W): CB 32.046 32.046 32.768 -0.722 RESID 129 (W): H 7.775 7.775 8.648 -0.873 RESID 130 (T): N 112.900 112.900 113.003 -0.103 RESID 130 (T): C 172.690 172.690 173.608 -0.918 RESID 130 (T): CA 58.923 58.923 60.027 -1.104 RESID 130 (T): CB 69.380 69.380 71.429 -2.049 RESID 130 (T): H 8.810 8.810 8.420 0.390 RESID 131 (S): N 122.448 122.448 115.689 6.759 RESID 131 (S): C 174.399 174.399 173.811 0.588 RESID 131 (S): CA 58.582 58.582 57.723 0.859 RESID 131 (S): CB 63.356 63.356 64.448 -1.092 RESID 131 (S): H 8.898 8.898 8.625 0.273 RESID 132 (N): N 124.196 124.196 121.837 2.359 RESID 132 (N): C 175.577 175.577 175.959 -0.382 RESID 132 (N): CA 52.167 52.167 51.732 0.435 RESID 132 (N): CB 38.071 38.071 39.211 -1.140 RESID 132 (N): H 8.785 8.785 7.476 1.309 RESID 133 (S): N 120.691 120.691 123.342 -2.651 RESID 133 (S): C 174.574 174.574 175.508 -0.934 RESID 133 (S): CA 59.820 59.820 60.190 -0.370 RESID 133 (S): CB 62.342 62.342 63.092 -0.750 RESID 133 (S): H 8.580 8.580 8.740 -0.160 RESID 134 (K): N 119.450 119.450 119.559 -0.109 RESID 134 (K): C 176.698 176.698 176.920 -0.222 RESID 134 (K): CA 55.687 55.687 56.951 -1.264 RESID 134 (K): CB 31.360 31.360 32.652 -1.292 RESID 134 (K): H 7.904 7.904 8.106 -0.202 RESID 135 (M): N 121.695 121.695 119.036 2.659 RESID 135 (M): C 175.354 175.354 176.000 -0.646 RESID 135 (M): CA 55.498 55.498 55.789 -0.291 RESID 135 (M): CB 33.295 33.295 33.155 0.140 RESID 135 (M): H 7.343 7.343 7.529 -0.186 RESID 136 (T): N 114.220 114.220 111.683 2.537 RESID 136 (T): C 173.806 173.806 173.204 0.602 RESID 136 (T): CA 61.228 61.228 61.166 0.062 RESID 136 (T): CB 69.201 69.201 69.830 -0.629 RESID 136 (T): H 8.633 8.633 8.384 0.249 RESID 137 (A): N 125.205 125.205 122.458 2.747 RESID 137 (A): C 173.600 173.600 174.496 -0.896 RESID 137 (A): CA 49.842 49.842 49.990 -0.148 RESID 137 (A): CB 19.128 19.128 20.732 -1.604 RESID 137 (A): H 7.637 7.637 7.438 0.199 RESID 138 (P): C 175.117 175.117 175.760 -0.643 RESID 139 (D): N 121.528 121.528 120.405 1.123 RESID 139 (D): C 174.966 174.966 177.044 -2.078 RESID 139 (D): CA 51.577 51.577 52.069 -0.492 RESID 139 (D): CB 40.743 40.743 41.410 -0.667 RESID 139 (D): H 7.299 7.299 8.128 -0.829 RESID 140 (E): N 118.631 118.631 119.832 -1.201 RESID 140 (E): C 178.914 178.914 178.422 0.492 RESID 140 (E): CA 59.806 59.806 60.437 -0.631 RESID 140 (E): CB 28.518 28.518 29.685 -1.167 RESID 140 (E): H 8.524 8.524 8.667 -0.143 RESID 141 (E): N 119.900 119.900 119.211 0.689 RESID 141 (E): C 178.162 178.162 179.009 -0.847 RESID 141 (E): CA 58.649 58.649 59.374 -0.725 RESID 141 (E): CB 28.407 28.407 29.294 -0.887 RESID 141 (E): H 8.116 8.116 8.484 -0.368 RESID 142 (M): N 121.303 121.303 118.618 2.685 RESID 142 (M): C 178.689 178.689 178.925 -0.236 RESID 142 (M): CA 59.370 59.370 59.362 0.007 RESID 142 (M): CB 33.252 33.252 32.772 0.480 RESID 142 (M): H 7.989 7.989 8.933 -0.944 RESID 143 (L): N 117.901 117.901 119.581 -1.680 RESID 143 (L): C 180.619 180.619 178.459 2.160 RESID 143 (L): CA 57.813 57.813 57.699 0.114 RESID 143 (L): CB 40.269 40.269 41.567 -1.298 RESID 143 (L): H 8.485 8.485 8.338 0.147 RESID 144 (R): N 120.175 120.175 117.109 3.066 RESID 144 (R): C 180.648 180.648 178.877 1.771 RESID 144 (R): CA 59.250 59.250 59.622 -0.372 RESID 144 (R): CB 28.925 28.925 30.242 -1.317 RESID 144 (R): H 7.900 7.900 8.258 -0.358 RESID 145 (K): N 119.936 119.936 119.194 0.742 RESID 145 (K): C 178.813 178.813 178.995 -0.182 RESID 145 (K): CA 58.624 58.624 59.214 -0.590 RESID 145 (K): CB 32.063 32.063 32.457 -0.394 RESID 145 (K): H 7.850 7.850 8.003 -0.153 RESID 146 (M): N 115.986 115.986 117.437 -1.451 RESID 146 (M): C 176.094 176.094 176.618 -0.524 RESID 146 (M): CA 55.267 55.267 55.929 -0.662 RESID 146 (M): CB 32.898 32.898 32.606 0.292 RESID 146 (M): H 7.776 7.776 8.179 -0.403 RESID 147 (S): N 119.679 119.679 116.545 3.134 RESID 147 (S): C 175.114 175.114 176.139 -1.025 RESID 147 (S): CA 62.736 62.736 62.045 0.690 RESID 147 (S): CB 62.105 62.105 63.057 -0.952 RESID 147 (S): H 7.430 7.430 7.803 -0.373 RESID 148 (E): N 117.968 117.968 121.705 -3.737 RESID 148 (E): C 179.313 179.313 177.589 1.724 RESID 148 (E): CA 59.075 59.075 58.661 0.414 RESID 148 (E): CB 29.538 29.538 29.427 0.111 RESID 148 (E): H 9.216 9.216 8.289 0.927 RESID 149 (V): N 115.349 115.349 118.014 -2.665 RESID 149 (V): C 176.790 176.790 177.752 -0.962 RESID 149 (V): CA 63.864 63.864 64.704 -0.840 RESID 149 (V): H 7.325 7.325 7.665 -0.340 RESID 150 (L): N 119.724 119.724 120.542 -0.818 RESID 150 (L): C 178.010 178.010 177.860 0.150 RESID 150 (L): CA 57.209 57.209 57.539 -0.331 RESID 150 (L): CB 39.426 39.426 41.433 -2.007 RESID 150 (L): H 7.387 7.387 8.315 -0.928 RESID 151 (N): N 112.853 112.853 116.290 -3.437 RESID 151 (N): C 176.682 176.682 174.667 2.015 RESID 151 (N): CA 53.090 53.090 53.369 -0.279 RESID 151 (N): CB 38.296 38.296 38.575 -0.279 RESID 151 (N): H 7.593 7.593 7.710 -0.117 RESID 152 (L): N 122.057 122.057 122.258 -0.201 RESID 152 (L): CA 53.453 53.453 52.380 1.073 RESID 152 (L): CB 39.589 39.589 41.518 -1.929 RESID 152 (L): H 7.193 7.193 7.618 -0.425 RESID 153 (P): C 177.670 177.670 175.755 1.915 RESID 154 (N): N 121.894 121.894 119.469 2.425 RESID 154 (N): C 176.786 176.786 175.060 1.726 RESID 154 (N): CA 52.757 52.757 53.507 -0.750 RESID 154 (N): CB 37.829 37.829 39.492 -1.663 RESID 154 (N): H 8.824 8.824 8.553 0.271 RESID 155 (Y): N 124.386 124.386 124.209 0.177 RESID 155 (Y): C 173.048 173.048 173.824 -0.776 RESID 155 (Y): CA 55.723 55.723 58.245 -2.522 RESID 155 (Y): CB 39.711 39.711 41.189 -1.478 RESID 155 (Y): H 8.245 8.245 8.679 -0.434 N HA C CA CB H RESID 3 (S): 2.461 ----- 0.594 -0.102 -0.733 0.376 RESID 4 (L): -0.363 ----- -0.372 -0.582 -0.190 0.140 RESID 5 (G): 0.850 ----- -1.581 -0.459 ----- 0.094 RESID 6 (C): -10.487 ----- -1.774 -2.603 19.848 -0.376 RESID 7 (Y): 2.547 ----- -0.384 0.530 -2.009 -0.183 RESID 8 (F): 1.531 ----- 0.076 -0.043 -1.349 0.130 RESID 9 (K): -1.879 ----- 0.549 -2.602 0.650 0.115 RESID 10 (G): 1.388 ----- -0.796 0.249 ----- 0.075 RESID 11 (I): -0.949 ----- -0.845 -0.020 0.925 -0.593 RESID 12 (N): 1.036 ----- ----- -1.327 -0.485 0.314 RESID 13 (P): ----- ----- -0.075 ----- ----- ----- RESID 14 (T): 2.725 ----- -0.902 -0.301 -1.460 0.722 RESID 15 (K): -0.229 ----- 0.860 -0.265 -1.496 0.081 RESID 16 (V): 3.475 ----- ----- -0.371 -0.103 0.414 RESID 17 (P): ----- ----- 0.813 ----- ----- ----- RESID 18 (S): 0.465 ----- 0.212 -0.725 -0.600 0.497 RESID 19 (S): 2.570 ----- -0.879 -0.939 -0.797 0.316 RESID 20 (D): 1.477 ----- ----- -0.632 -0.616 0.688 RESID 21 (P): ----- ----- 0.733 ----- ----- ----- RESID 22 (R): 1.825 ----- -0.962 -0.413 -2.087 0.398 RESID 23 (T): 1.457 ----- -1.480 -0.442 -0.289 -0.134 RESID 24 (V): 0.947 ----- 0.112 -0.766 -0.397 0.098 RESID 25 (L): -3.019 ----- -0.909 -1.097 1.629 0.587 RESID 26 (K): -4.470 ----- 0.737 -1.129 1.226 -0.058 RESID 27 (C): -0.545 ----- -1.905 -5.715 17.967 -0.206 RESID 28 (T): 1.131 ----- -1.127 0.834 -0.925 -0.311 RESID 29 (L): -1.463 ----- ----- -0.580 -3.508 0.402 RESID 30 (P): ----- ----- -1.375 ----- ----- ----- RESID 31 (D): -1.875 ----- 0.238 -0.980 -1.515 -0.115 RESID 32 (V): 4.119 ----- -1.537 -0.612 -0.103 -0.532 RESID 33 (K): -1.783 ----- 1.017 -0.682 -1.365 -0.488 RESID 34 (V): -4.430 ----- 0.589 -1.891 -0.686 -1.060 RESID 35 (N): 2.460 ----- -1.019 0.166 -0.740 -0.033 RESID 36 (A): -2.420 ----- 0.736 ----- ----- -1.008 RESID 37 (S): 3.078 ----- 0.382 -0.601 -1.065 0.392 RESID 38 (W): 2.156 ----- -2.079 -0.919 -5.334 -0.234 RESID 39 (T): 0.823 ----- 0.575 -0.055 -0.244 -0.010 RESID 40 (L): 1.756 ----- -2.664 ----- ----- 0.957 RESID 41 (E): 3.109 ----- -0.861 -1.189 -2.690 -0.137 RESID 42 (W): 4.310 ----- -1.593 -1.857 -2.474 0.391 RESID 43 (V): 4.234 ----- 0.740 1.224 -3.579 -0.301 RESID 44 (V): 3.261 ----- 0.436 0.015 -3.609 -0.062 RESID 45 (V): -3.847 ----- 2.850 0.979 -0.845 -0.783 RESID 46 (N): -1.112 ----- -0.460 -0.401 -2.460 0.899 RESID 47 (L): 0.670 ----- -0.751 -1.488 -0.884 -0.615 RESID 48 (H): 0.182 ----- -2.140 -1.540 -0.555 -0.238 RESID 49 (T): -3.644 ----- -0.516 -2.187 -3.222 -0.848 RESID 50 (S): -0.864 ----- -0.238 -1.537 0.286 -0.226 RESID 51 (V): 2.828 ----- 1.055 0.726 -1.406 0.029 RESID 52 (D): 0.938 ----- -0.826 2.216 0.827 0.919 RESID 53 (V): -4.379 ----- 1.993 -1.859 -0.017 -1.369 RESID 54 (T): -2.632 ----- 0.645 -1.093 -1.004 0.656 RESID 55 (S): -1.299 ----- -0.333 1.497 -0.610 0.786 RESID 56 (Y): 1.075 ----- -2.224 2.146 -0.270 -0.672 RESID 57 (Y): 6.100 ----- -0.010 -1.834 -2.484 -0.551 RESID 58 (E): -6.520 ----- 1.281 -0.129 -0.128 -1.168 RESID 59 (S): -2.757 ----- -0.695 -0.141 2.073 0.168 RESID 60 (S): 6.478 ----- ----- 0.548 0.797 0.821 RESID 61 (P): ----- ----- -1.225 ----- ----- ----- RESID 62 (N): -1.294 ----- -0.426 -2.085 -0.668 -0.293 RESID 63 (S): -0.877 ----- -1.685 0.625 -0.315 -0.653 RESID 64 (E): 2.575 ----- ----- 1.013 -4.612 0.737 RESID 65 (P): ----- ----- -0.461 ----- ----- ----- RESID 66 (R): 1.898 ----- 0.025 0.573 -2.129 -0.693 RESID 67 (F): 3.531 ----- -0.420 -0.304 -0.417 0.155 RESID 68 (L): -1.753 ----- 0.348 -0.995 1.377 -0.051 RESID 69 (R): -0.623 ----- -0.625 0.311 -2.236 -0.528 RESID 70 (A): 1.969 ----- 1.582 -1.081 -3.554 0.343 RESID 71 (I): -2.894 ----- -0.372 -0.873 -1.670 -0.692 RESID 72 (L): -1.632 ----- -1.064 0.614 -1.917 -0.395 RESID 73 (N): -2.399 ----- -0.851 -1.651 -1.064 -0.477 RESID 74 (F): -0.858 ----- 1.083 -0.867 -0.044 -0.727 RESID 75 (T): -2.240 ----- ----- ----- ----- -0.088 RESID 76 (P): ----- ----- 0.639 ----- ----- ----- RESID 77 (M): 4.651 ----- 0.870 0.750 -2.524 0.071 RESID 78 (H): 3.936 ----- 0.369 -0.073 0.633 0.636 RESID 80 (L): ----- ----- 1.300 ----- ----- ----- RESID 81 (R): -1.255 ----- 2.187 ----- ----- 0.065 RESID 82 (T): 2.586 ----- 0.615 -0.684 ----- -0.265 RESID 83 (K): 2.325 ----- -0.439 0.845 -0.987 0.366 RESID 84 (N): -2.692 ----- 0.971 -0.188 0.988 -0.498 RESID 85 (L): -0.825 ----- -0.035 -0.559 -2.259 0.482 RESID 86 (L): -0.286 ----- -0.876 -0.301 0.314 -0.228 RESID 87 (K): -0.282 ----- 0.942 0.447 1.744 0.736 RESID 88 (V): 3.122 ----- 3.301 0.384 -1.703 -0.503 RESID 89 (K): 2.890 ----- 0.697 -3.896 -0.718 0.155 RESID 90 (D): -1.042 ----- -1.044 0.333 1.554 -0.082 RESID 91 (G): -1.338 ----- -1.062 -0.198 ----- 0.074 RESID 92 (F): -0.863 ----- -0.308 -0.001 1.721 -0.606 RESID 93 (Q): -1.057 ----- -0.901 -0.163 3.388 -0.162 RESID 94 (V): 1.236 ----- 1.014 -0.659 -0.595 0.443 RESID 95 (D): 0.875 ----- -0.300 -0.529 -1.531 -0.377 RESID 96 (N): 2.907 ----- 1.451 -0.201 0.360 -0.250 RESID 97 (S): 1.515 ----- 1.653 1.025 -1.157 -0.036 RESID 98 (T): -3.234 ----- 0.084 -1.200 -0.231 -0.249 RESID 99 (D): -1.058 ----- -0.880 -1.470 1.032 0.251 RESID 100 (N): 0.438 ----- 0.205 -1.636 -1.147 -0.192 RESID 101 (G): 4.451 ----- -0.701 -0.162 ----- -0.119 RESID 102 (N): 2.998 ----- -0.724 -1.129 1.668 0.462 RESID 103 (G): 1.873 ----- 0.789 1.796 ----- 0.178 RESID 104 (G): 1.803 ----- 0.189 0.183 ----- -0.215 RESID 105 (N): -1.084 ----- -1.663 -1.498 -2.772 -0.028 RESID 106 (L): -1.620 ----- 0.532 -0.467 -1.238 -0.028 RESID 107 (Y): -3.148 ----- 0.110 -0.868 1.012 0.235 RESID 108 (V): -3.406 ----- 1.472 -0.829 -0.940 0.276 RESID 109 (Y): 1.097 ----- ----- 0.055 -0.825 1.048 RESID 110 (P): ----- ----- -0.442 ----- ----- ----- RESID 111 (N): -3.278 ----- -0.079 -0.636 -1.513 -0.260 RESID 112 (A): 2.407 ----- 1.323 0.372 -1.101 0.273 RESID 113 (T): 1.040 ----- -0.724 0.071 -0.288 0.369 RESID 114 (T): 2.991 ----- -1.546 -0.887 0.181 0.123 RESID 115 (G): 5.163 ----- -0.396 -1.761 ----- 0.419 RESID 116 (S): 0.803 ----- -0.321 0.950 0.094 0.150 RESID 117 (A): -0.885 ----- -1.159 -0.450 -1.128 0.783 RESID 118 (D): -1.494 ----- -1.006 -1.212 -0.358 -0.280 RESID 119 (S): 1.496 ----- -0.378 -0.781 1.265 0.425 RESID 120 (V): -0.849 ----- -0.562 -1.806 -0.798 0.072 RESID 121 (R): 4.218 ----- 0.257 2.336 -1.269 0.695 RESID 122 (C): -2.459 ----- 0.806 -2.479 18.127 -0.088 RESID 123 (R): -5.281 ----- 0.893 -0.176 -1.602 0.234 RESID 124 (L): 3.884 ----- -0.678 ----- ----- 0.781 RESID 125 (R): -0.559 ----- 1.037 -0.459 -1.742 -0.080 RESID 126 (M): -20.320 ----- 1.008 -0.516 -1.738 0.055 RESID 127 (C): 0.477 ----- ----- -3.459 19.741 0.030 RESID 128 (P): ----- ----- -0.550 ----- ----- ----- RESID 129 (W): -2.700 ----- -2.929 -0.246 -0.722 -0.873 RESID 130 (T): -0.103 ----- -0.918 -1.104 -2.049 0.390 RESID 131 (S): 6.759 ----- 0.588 0.859 -1.092 0.273 RESID 132 (N): 2.359 ----- -0.382 0.435 -1.140 1.309 RESID 133 (S): -2.651 ----- -0.934 -0.370 -0.750 -0.160 RESID 134 (K): -0.109 ----- -0.222 -1.264 -1.292 -0.202 RESID 135 (M): 2.659 ----- -0.646 -0.291 0.140 -0.186 RESID 136 (T): 2.537 ----- 0.602 0.062 -0.629 0.249 RESID 137 (A): 2.747 ----- -0.896 -0.148 -1.604 0.199 RESID 138 (P): ----- ----- -0.643 ----- ----- ----- RESID 139 (D): 1.123 ----- -2.078 -0.492 -0.667 -0.829 RESID 140 (E): -1.201 ----- 0.492 -0.631 -1.167 -0.143 RESID 141 (E): 0.689 ----- -0.847 -0.725 -0.887 -0.368 RESID 142 (M): 2.685 ----- -0.236 0.007 0.480 -0.944 RESID 143 (L): -1.680 ----- 2.160 0.114 -1.298 0.147 RESID 144 (R): 3.066 ----- 1.771 -0.372 -1.317 -0.358 RESID 145 (K): 0.742 ----- -0.182 -0.590 -0.394 -0.153 RESID 146 (M): -1.451 ----- -0.524 -0.662 0.292 -0.403 RESID 147 (S): 3.134 ----- -1.025 0.690 -0.952 -0.373 RESID 148 (E): -3.737 ----- 1.724 0.414 0.111 0.927 RESID 149 (V): -2.665 ----- -0.962 -0.840 ----- -0.340 RESID 150 (L): -0.818 ----- 0.150 -0.331 -2.007 -0.928 RESID 151 (N): -3.437 ----- 2.015 -0.279 -0.279 -0.117 RESID 152 (L): -0.201 ----- ----- 1.073 -1.929 -0.425 RESID 153 (P): ----- ----- 1.915 ----- ----- ----- RESID 154 (N): 2.425 ----- 1.726 -0.750 -1.663 0.271 RESID 155 (Y): 0.177 ----- -0.776 -2.522 -1.478 -0.434 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 141 Average Difference: -0.160 +/- 3.220 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: 1.111 ppm Count: 143 Average Difference: 0.095 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 136 Average Difference: 0.490 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 3.702 ppm Count: 127 Average Difference: 0.192 +/- 3.712 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 141 Average Difference: 0.017 +/- 0.494 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 121.111 1.480 RESID 2 (H): C 174.514 174.514 174.850 -0.336 RESID 2 (H): CA 54.301 54.301 55.517 -1.216 RESID 2 (H): CB 28.454 28.454 28.814 -0.360 RESID 2 (H): H 8.695 8.695 8.716 -0.021 RESID 3 (S): N 120.223 120.223 117.728 2.495 RESID 3 (S): C 175.623 175.623 175.020 0.603 RESID 3 (S): CA 58.703 58.703 58.771 -0.068 RESID 3 (S): CB 63.275 63.275 64.030 -0.755 RESID 3 (S): H 8.797 8.797 8.412 0.385 RESID 4 (L): N 126.300 126.300 126.621 -0.321 RESID 4 (L): C 175.677 175.677 176.056 -0.379 RESID 4 (L): CA 53.049 53.049 53.627 -0.578 RESID 4 (L): CB 41.607 41.607 41.799 -0.192 RESID 4 (L): H 8.332 8.332 8.183 0.149 RESID 5 (G): N 108.289 108.289 107.424 0.865 RESID 5 (G): C 171.743 171.743 173.315 -1.572 RESID 5 (G): CA 43.650 43.650 44.111 -0.461 RESID 5 (G): H 7.737 7.737 7.660 0.077 RESID 6 (C): N 112.366 112.366 122.833 -10.467 RESID 6 (C): C 172.715 172.715 174.570 -1.855 RESID 6 (C): CA 54.724 54.724 57.346 -2.622 RESID 6 (C): CB 48.588 48.588 28.845 19.743 RESID 6 (C): H 7.688 7.688 8.089 -0.401 RESID 7 (Y): N 122.399 122.399 119.914 2.485 RESID 7 (Y): C 174.024 174.024 174.476 -0.452 RESID 7 (Y): CA 56.653 56.653 56.177 0.476 RESID 7 (Y): CB 39.522 39.522 41.516 -1.994 RESID 7 (Y): H 8.733 8.733 8.865 -0.132 RESID 8 (F): N 123.806 123.806 122.380 1.426 RESID 8 (F): C 175.708 175.708 175.603 0.105 RESID 8 (F): CA 56.708 56.708 56.783 -0.075 RESID 8 (F): CB 39.575 39.575 40.846 -1.271 RESID 8 (F): H 9.088 9.088 9.006 0.082 RESID 9 (K): N 121.663 121.663 123.552 -1.889 RESID 9 (K): C 176.024 176.024 175.614 0.410 RESID 9 (K): CA 51.389 51.389 53.961 -2.572 RESID 9 (K): CB 37.561 37.561 36.712 0.849 RESID 9 (K): H 9.284 9.284 9.083 0.201 RESID 10 (G): N 109.739 109.739 108.497 1.242 RESID 10 (G): C 172.722 172.722 173.535 -0.813 RESID 10 (G): CA 44.202 44.202 44.014 0.188 RESID 10 (G): H 8.755 8.755 8.664 0.091 RESID 11 (I): N 122.761 122.761 124.028 -1.267 RESID 11 (I): C 174.106 174.106 174.943 -0.837 RESID 11 (I): CA 60.112 60.112 60.171 -0.059 RESID 11 (I): CB 42.745 42.745 41.731 1.014 RESID 11 (I): H 8.212 8.212 8.893 -0.681 RESID 12 (N): N 127.675 127.675 126.579 1.096 RESID 12 (N): CA 49.739 49.739 51.017 -1.278 RESID 12 (N): CB 37.585 37.585 37.937 -0.352 RESID 12 (N): H 9.050 9.050 8.795 0.255 RESID 13 (P): C 176.450 176.450 176.432 0.018 RESID 14 (T): N 115.695 115.695 112.788 2.907 RESID 14 (T): C 173.172 173.172 173.793 -0.621 RESID 14 (T): CA 59.908 59.908 60.020 -0.112 RESID 14 (T): CB 70.727 70.727 72.257 -1.530 RESID 14 (T): H 9.320 9.320 8.522 0.798 RESID 15 (K): N 123.952 123.952 124.882 -0.930 RESID 15 (K): C 177.147 177.147 176.200 0.947 RESID 15 (K): CA 55.686 55.686 55.582 0.104 RESID 15 (K): CB 31.964 31.964 33.385 -1.421 RESID 15 (K): H 8.534 8.534 8.470 0.064 RESID 16 (V): N 129.976 129.976 128.580 1.396 RESID 16 (V): CA 58.944 58.944 59.689 -0.745 RESID 16 (V): CB 32.014 32.014 32.167 -0.153 RESID 16 (V): H 8.836 8.836 8.414 0.422 RESID 17 (P): C 176.397 176.397 175.549 0.848 RESID 18 (S): N 117.885 117.885 117.767 0.118 RESID 18 (S): C 174.516 174.516 174.220 0.296 RESID 18 (S): CA 56.695 56.695 57.470 -0.775 RESID 18 (S): CB 64.232 64.232 64.788 -0.556 RESID 18 (S): H 8.303 8.303 7.775 0.528 RESID 19 (S): N 120.346 120.346 117.862 2.484 RESID 19 (S): C 173.829 173.829 174.687 -0.858 RESID 19 (S): CA 58.080 58.080 58.918 -0.838 RESID 19 (S): CB 62.659 62.659 63.507 -0.848 RESID 19 (S): H 8.679 8.679 8.379 0.300 RESID 20 (D): N 126.377 126.377 125.047 1.330 RESID 20 (D): CA 52.384 52.384 53.188 -0.805 RESID 20 (D): CB 41.535 41.535 42.241 -0.706 RESID 20 (D): H 8.247 8.247 7.593 0.654 RESID 21 (P): C 177.616 177.616 176.758 0.858 RESID 22 (R): N 119.127 119.127 117.094 2.033 RESID 22 (R): C 175.307 175.307 176.233 -0.926 RESID 22 (R): CA 55.414 55.414 55.972 -0.558 RESID 22 (R): CB 28.805 28.805 30.956 -2.151 RESID 22 (R): H 8.692 8.692 8.339 0.353 RESID 23 (T): N 120.270 120.270 118.973 1.297 RESID 23 (T): C 172.509 172.509 173.856 -1.347 RESID 23 (T): CA 63.089 63.089 63.112 -0.023 RESID 23 (T): CB 69.254 69.254 69.444 -0.190 RESID 23 (T): H 8.265 8.265 8.185 0.080 RESID 24 (V): N 129.461 129.461 128.292 1.169 RESID 24 (V): C 174.663 174.663 174.599 0.064 RESID 24 (V): CA 60.984 60.984 61.090 -0.106 RESID 24 (V): CB 31.604 31.604 32.235 -0.631 RESID 24 (V): H 8.992 8.992 8.594 0.398 RESID 25 (L): N 126.449 126.449 129.091 -2.642 RESID 25 (L): C 174.669 174.669 175.631 -0.962 RESID 25 (L): CA 52.247 52.247 53.283 -1.036 RESID 25 (L): CB 44.162 44.162 43.021 1.141 RESID 25 (L): H 9.281 9.281 8.841 0.440 RESID 26 (K): N 120.574 120.574 124.443 -3.869 RESID 26 (K): C 175.637 175.637 174.929 0.708 RESID 26 (K): CA 53.665 53.665 54.799 -1.134 RESID 26 (K): CB 36.820 36.820 35.564 1.256 RESID 26 (K): H 8.832 8.832 8.938 -0.106 RESID 27 (C): N 126.079 126.079 127.013 -0.934 RESID 27 (C): C 172.527 172.527 174.465 -1.938 RESID 27 (C): CA 52.428 52.428 58.119 -5.691 RESID 27 (C): CB 44.628 44.628 26.460 18.168 RESID 27 (C): H 8.709 8.709 9.049 -0.340 RESID 28 (T): N 122.887 122.887 121.954 0.933 RESID 28 (T): C 172.844 172.844 173.992 -1.148 RESID 28 (T): CA 64.228 64.228 63.335 0.893 RESID 28 (T): CB 68.222 68.222 69.155 -0.933 RESID 28 (T): H 8.086 8.086 8.413 -0.327 RESID 29 (L): N 127.761 127.761 129.367 -1.606 RESID 29 (L): CA 50.361 50.361 50.887 -0.526 RESID 29 (L): CB 39.791 39.791 43.197 -3.406 RESID 29 (L): H 8.452 8.452 8.057 0.395 RESID 30 (P): C 174.451 174.451 175.874 -1.423 RESID 31 (D): N 120.693 120.693 123.014 -2.321 RESID 31 (D): C 175.442 175.442 175.183 0.259 RESID 31 (D): CA 52.922 52.922 53.947 -1.025 RESID 31 (D): CB 38.245 38.245 39.738 -1.493 RESID 31 (D): H 8.380 8.380 8.511 -0.131 RESID 32 (V): N 127.962 127.962 123.713 4.249 RESID 32 (V): C 173.841 173.841 175.580 -1.739 RESID 32 (V): CA 60.968 60.968 61.541 -0.574 RESID 32 (V): CB 33.402 33.402 33.144 0.258 RESID 32 (V): H 7.195 7.195 7.770 -0.575 RESID 33 (K): N 127.967 127.967 130.132 -2.165 RESID 33 (K): C 176.805 176.805 175.756 1.049 RESID 33 (K): CA 54.758 54.758 56.018 -1.260 RESID 33 (K): CB 30.073 30.073 31.125 -1.052 RESID 33 (K): H 8.375 8.375 8.838 -0.463 RESID 34 (V): N 110.772 110.772 115.791 -5.019 RESID 34 (V): C 174.766 174.766 174.102 0.664 RESID 34 (V): CA 56.939 56.939 58.790 -1.851 RESID 34 (V): CB 34.674 34.674 35.624 -0.950 RESID 34 (V): H 6.445 6.445 7.828 -1.383 RESID 35 (N): N 123.757 123.757 121.322 2.435 RESID 35 (N): C 173.218 173.218 174.241 -1.023 RESID 35 (N): CA 53.636 53.636 53.523 0.113 RESID 35 (N): CB 36.128 36.128 36.908 -0.780 RESID 35 (N): H 8.723 8.723 8.776 -0.053 RESID 36 (A): N 124.355 124.355 126.684 -2.329 RESID 36 (A): C 175.731 175.731 174.981 0.750 RESID 36 (A): H 7.176 7.176 8.171 -0.995 RESID 37 (S): N 116.842 116.842 113.727 3.115 RESID 37 (S): C 173.137 173.137 172.739 0.398 RESID 37 (S): CA 56.592 56.592 57.216 -0.624 RESID 37 (S): CB 65.760 65.760 66.883 -1.123 RESID 37 (S): H 8.185 8.185 7.744 0.441 RESID 38 (W): N 123.519 123.519 121.238 2.281 RESID 38 (W): C 174.100 174.100 176.220 -2.120 RESID 38 (W): CA 54.834 54.834 55.751 -0.917 RESID 38 (W): CB 28.594 28.594 33.947 -5.353 RESID 38 (W): H 8.895 8.895 9.304 -0.409 RESID 39 (T): N 120.476 120.476 119.435 1.041 RESID 39 (T): C 174.400 174.400 173.595 0.805 RESID 39 (T): CA 61.580 61.580 61.993 -0.413 RESID 39 (T): CB 70.182 70.182 70.087 0.095 RESID 39 (T): H 9.073 9.073 9.075 -0.002 RESID 40 (L): N 129.561 129.561 128.711 0.850 RESID 40 (L): C 173.008 173.008 175.297 -2.289 RESID 40 (L): H 10.036 10.036 9.250 0.786 RESID 41 (E): N 126.217 126.217 122.885 3.332 RESID 41 (E): C 174.208 174.208 174.843 -0.635 RESID 41 (E): CA 53.151 53.151 54.376 -1.225 RESID 41 (E): CB 31.092 31.092 33.833 -2.741 RESID 41 (E): H 8.504 8.504 8.537 -0.033 RESID 42 (W): N 131.942 131.942 127.683 4.259 RESID 42 (W): C 174.332 174.332 175.888 -1.556 RESID 42 (W): CA 55.084 55.084 56.612 -1.528 RESID 42 (W): CB 27.913 27.913 29.891 -1.978 RESID 42 (W): H 9.446 9.446 9.080 0.366 RESID 43 (V): N 127.871 127.871 124.090 3.781 RESID 43 (V): C 175.693 175.693 175.085 0.608 RESID 43 (V): CA 62.219 62.219 61.230 0.989 RESID 43 (V): CB 31.454 31.454 34.248 -2.794 RESID 43 (V): H 9.065 9.065 9.425 -0.360 RESID 44 (V): N 129.882 129.882 126.727 3.155 RESID 44 (V): C 176.740 176.740 176.444 0.296 RESID 44 (V): CA 61.175 61.175 61.072 0.103 RESID 44 (V): CB 28.485 28.485 32.164 -3.679 RESID 44 (V): H 8.895 8.895 9.077 -0.182 RESID 45 (V): N 125.719 125.719 129.346 -3.627 RESID 45 (V): C 179.320 179.320 176.673 2.647 RESID 45 (V): CA 66.862 66.862 65.934 0.928 RESID 45 (V): CB 31.205 31.205 32.140 -0.935 RESID 45 (V): H 7.462 7.462 8.408 -0.946 RESID 46 (N): N 114.964 114.964 116.211 -1.247 RESID 46 (N): C 175.545 175.545 176.040 -0.495 RESID 46 (N): CA 54.810 54.810 55.218 -0.408 RESID 46 (N): CB 36.077 36.077 38.544 -2.467 RESID 46 (N): H 8.550 8.550 7.687 0.863 RESID 47 (L): N 117.360 117.360 116.863 0.497 RESID 47 (L): C 175.920 175.920 176.832 -0.912 RESID 47 (L): CA 53.266 53.266 54.932 -1.666 RESID 47 (L): CB 41.645 41.645 42.468 -0.823 RESID 47 (L): H 7.023 7.023 7.748 -0.725 RESID 48 (H): N 116.042 116.042 114.639 1.403 RESID 48 (H): C 172.021 172.021 174.154 -2.133 RESID 48 (H): CA 55.594 55.594 57.328 -1.734 RESID 48 (H): CB 26.230 26.230 26.612 -0.382 RESID 48 (H): H 7.581 7.581 7.665 -0.084 RESID 49 (T): N 107.923 107.923 111.538 -3.615 RESID 49 (T): C 171.828 171.828 172.367 -0.539 RESID 49 (T): CA 58.493 58.493 60.671 -2.178 RESID 49 (T): CB 68.152 68.152 71.379 -3.227 RESID 49 (T): H 7.011 7.011 7.965 -0.954 RESID 50 (S): N 114.393 114.393 115.271 -0.878 RESID 50 (S): C 172.904 172.904 173.134 -0.230 RESID 50 (S): CA 55.318 55.318 56.895 -1.577 RESID 50 (S): CB 66.748 66.748 66.404 0.344 RESID 50 (S): H 8.066 8.066 8.303 -0.237 RESID 51 (V): N 123.100 123.100 120.413 2.687 RESID 51 (V): C 176.585 176.585 175.550 1.035 RESID 51 (V): CA 63.214 63.214 62.740 0.473 RESID 51 (V): CB 31.351 31.351 32.542 -1.191 RESID 51 (V): H 8.667 8.667 8.565 0.102 RESID 52 (D): N 129.313 129.313 128.450 0.863 RESID 52 (D): C 173.916 173.916 174.729 -0.813 RESID 52 (D): CA 56.742 56.742 54.608 2.134 RESID 52 (D): CB 39.928 39.928 39.117 0.811 RESID 52 (D): H 9.402 9.402 8.555 0.847 RESID 53 (V): N 118.437 118.437 122.987 -4.550 RESID 53 (V): C 175.402 175.402 173.416 1.986 RESID 53 (V): CA 59.768 59.768 61.586 -1.818 RESID 53 (V): CB 34.846 34.846 34.922 -0.076 RESID 53 (V): H 7.080 7.080 8.471 -1.391 RESID 54 (T): N 115.972 115.972 118.725 -2.753 RESID 54 (T): C 174.081 174.081 173.395 0.686 RESID 54 (T): CA 58.682 58.682 59.878 -1.196 RESID 54 (T): CB 70.590 70.590 71.570 -0.980 RESID 54 (T): H 9.682 9.682 9.011 0.671 RESID 55 (S): N 117.493 117.493 118.858 -1.365 RESID 55 (S): C 172.532 172.532 172.848 -0.316 RESID 55 (S): CA 58.440 58.440 56.947 1.493 RESID 55 (S): CB 64.406 64.406 65.016 -0.610 RESID 55 (S): H 9.115 9.115 8.548 0.567 RESID 56 (Y): N 127.570 127.570 126.730 0.840 RESID 56 (Y): C 173.235 173.235 175.510 -2.275 RESID 56 (Y): CA 58.291 58.291 56.066 2.225 RESID 56 (Y): CB 40.634 40.634 40.944 -0.310 RESID 56 (Y): H 8.706 8.706 9.368 -0.662 RESID 57 (Y): N 126.921 126.921 120.992 5.929 RESID 57 (Y): C 175.189 175.189 174.971 0.218 RESID 57 (Y): CA 54.410 54.410 56.400 -1.990 RESID 57 (Y): CB 40.543 40.543 43.020 -2.477 RESID 57 (Y): H 9.160 9.160 9.612 -0.452 RESID 58 (E): N 114.689 114.689 121.285 -6.596 RESID 58 (E): C 176.098 176.098 175.288 0.810 RESID 58 (E): CA 55.321 55.321 55.243 0.078 RESID 58 (E): CB 33.997 33.997 34.110 -0.113 RESID 58 (E): H 7.814 7.814 9.133 -1.319 RESID 59 (S): N 118.144 118.144 121.647 -3.503 RESID 59 (S): C 172.474 172.474 173.427 -0.953 RESID 59 (S): CA 56.261 56.261 56.733 -0.472 RESID 59 (S): CB 67.299 67.299 67.056 0.243 RESID 59 (S): H 9.059 9.059 8.763 0.296 RESID 60 (S): N 120.314 120.314 113.232 7.082 RESID 60 (S): CA 56.956 56.956 56.062 0.894 RESID 60 (S): CB 65.027 65.027 64.620 0.407 RESID 60 (S): H 9.489 9.489 8.580 0.909 RESID 61 (P): C 175.753 175.753 176.854 -1.101 RESID 62 (N): N 110.807 110.807 112.027 -1.220 RESID 62 (N): C 174.630 174.630 174.949 -0.319 RESID 62 (N): CA 51.410 51.410 53.485 -2.075 RESID 62 (N): CB 39.956 39.956 40.531 -0.575 RESID 62 (N): H 7.693 7.693 7.974 -0.281 RESID 63 (S): N 115.903 115.903 116.530 -0.627 RESID 63 (S): C 171.926 171.926 173.890 -1.964 RESID 63 (S): CA 57.927 57.927 57.243 0.684 RESID 63 (S): CB 64.472 64.472 64.447 0.025 RESID 63 (S): H 7.636 7.636 8.271 -0.635 RESID 64 (E): N 128.229 128.229 126.769 1.460 RESID 64 (E): CA 55.327 55.327 54.562 0.765 RESID 64 (E): CB 25.436 25.436 28.520 -3.084 RESID 64 (E): H 9.432 9.432 8.716 0.716 RESID 65 (P): C 175.912 175.912 176.284 -0.372 RESID 66 (R): N 125.093 125.093 124.329 0.764 RESID 66 (R): C 175.221 175.221 175.411 -0.190 RESID 66 (R): CA 53.753 53.753 53.940 -0.187 RESID 66 (R): CB 32.172 32.172 34.796 -2.624 RESID 66 (R): H 8.054 8.054 8.802 -0.748 RESID 67 (F): N 126.028 126.028 124.187 1.841 RESID 67 (F): C 174.478 174.478 175.259 -0.781 RESID 67 (F): CA 58.896 58.896 59.108 -0.212 RESID 67 (F): CB 38.054 38.054 39.006 -0.952 RESID 67 (F): H 9.078 9.078 8.887 0.191 RESID 68 (L): N 127.080 127.080 129.145 -2.065 RESID 68 (L): C 175.994 175.994 175.560 0.434 RESID 68 (L): CA 54.872 54.872 55.720 -0.848 RESID 68 (L): CB 44.775 44.775 43.248 1.527 RESID 68 (L): H 8.477 8.477 8.675 -0.198 RESID 69 (R): N 111.037 111.037 111.456 -0.419 RESID 69 (R): C 172.738 172.738 173.367 -0.629 RESID 69 (R): CA 54.926 54.926 54.637 0.289 RESID 69 (R): CB 29.729 29.729 31.967 -2.238 RESID 69 (R): H 6.560 6.560 7.056 -0.496 RESID 70 (A): N 124.959 124.959 122.990 1.969 RESID 70 (A): C 177.538 177.538 175.963 1.575 RESID 70 (A): CA 50.155 50.155 51.254 -1.099 RESID 70 (A): CB 18.600 18.600 22.112 -3.512 RESID 70 (A): H 8.749 8.749 8.409 0.340 RESID 71 (I): N 120.318 120.318 123.286 -2.968 RESID 71 (I): C 174.971 174.971 175.332 -0.361 RESID 71 (I): CA 59.181 59.181 60.029 -0.848 RESID 71 (I): CB 40.500 40.500 42.220 -1.720 RESID 71 (I): H 8.532 8.532 9.169 -0.637 RESID 72 (L): N 124.858 124.858 126.374 -1.516 RESID 72 (L): C 176.383 176.383 177.463 -1.080 RESID 72 (L): CA 56.146 56.146 55.525 0.621 RESID 72 (L): CB 40.535 40.535 42.421 -1.886 RESID 72 (L): H 8.370 8.370 8.757 -0.387 RESID 73 (N): N 118.206 118.206 120.830 -2.624 RESID 73 (N): C 174.181 174.181 174.809 -0.628 RESID 73 (N): CA 50.689 50.689 52.388 -1.699 RESID 73 (N): CB 36.110 36.110 37.145 -1.035 RESID 73 (N): H 8.220 8.220 8.728 -0.508 RESID 74 (F): N 123.331 123.331 123.586 -0.255 RESID 74 (F): C 176.458 176.458 175.582 0.876 RESID 74 (F): CA 59.394 59.394 60.671 -1.277 RESID 74 (F): CB 39.548 39.548 40.023 -0.475 RESID 74 (F): H 7.606 7.606 8.391 -0.785 RESID 75 (T): N 109.350 109.350 111.423 -2.073 RESID 75 (T): H 7.826 7.826 7.967 -0.141 RESID 76 (P): C 176.832 176.832 176.583 0.249 RESID 77 (M): N 122.265 122.265 118.064 4.201 RESID 77 (M): C 176.515 176.515 175.234 1.281 RESID 77 (M): CA 55.525 55.525 55.154 0.371 RESID 77 (M): CB 30.039 30.039 32.027 -1.988 RESID 77 (M): H 8.404 8.404 8.376 0.028 RESID 78 (H): N 123.575 123.575 119.343 4.232 RESID 78 (H): C 175.951 175.951 175.761 0.190 RESID 78 (H): CA 55.574 55.574 55.707 -0.133 RESID 78 (H): CB 29.895 29.895 29.636 0.259 RESID 78 (H): H 8.469 8.469 8.019 0.450 RESID 80 (L): C 177.711 177.711 176.365 1.346 RESID 81 (R): N 119.707 119.707 121.573 -1.866 RESID 81 (R): C 177.060 177.060 175.603 1.457 RESID 81 (R): H 8.368 8.368 8.498 -0.130 RESID 82 (T): N 114.163 114.163 111.956 2.207 RESID 82 (T): C 174.712 174.712 173.664 1.048 RESID 82 (T): CA 62.533 62.533 62.956 -0.423 RESID 82 (T): H 7.936 7.936 8.261 -0.325 RESID 83 (K): N 121.875 121.875 119.742 2.133 RESID 83 (K): C 175.855 175.855 176.377 -0.522 RESID 83 (K): CA 55.700 55.700 55.733 -0.033 RESID 83 (K): CB 32.322 32.322 33.643 -1.321 RESID 83 (K): H 8.092 8.092 7.854 0.238 RESID 84 (N): N 118.272 118.272 122.153 -3.881 RESID 84 (N): C 176.216 176.216 174.929 1.287 RESID 84 (N): CA 52.602 52.602 52.834 -0.232 RESID 84 (N): CB 38.706 38.706 37.680 1.026 RESID 84 (N): H 8.163 8.163 8.716 -0.553 RESID 85 (L): N 123.394 123.394 123.890 -0.496 RESID 85 (L): C 176.987 176.987 176.984 0.003 RESID 85 (L): CA 54.266 54.266 54.642 -0.376 RESID 85 (L): CB 40.497 40.497 42.937 -2.440 RESID 85 (L): H 8.382 8.382 7.850 0.532 RESID 86 (L): N 122.330 122.330 122.104 0.226 RESID 86 (L): C 175.867 175.867 176.751 -0.884 RESID 86 (L): CA 54.615 54.615 54.911 -0.296 RESID 86 (L): CB 42.488 42.488 42.241 0.247 RESID 86 (L): H 8.350 8.350 8.594 -0.244 RESID 87 (K): N 121.964 121.964 122.440 -0.476 RESID 87 (K): C 179.215 179.215 178.359 0.856 RESID 87 (K): CA 54.413 54.413 53.693 0.720 RESID 87 (K): CB 35.919 35.919 34.206 1.713 RESID 87 (K): H 9.560 9.560 8.991 0.569 RESID 88 (V): N 124.714 124.714 123.167 1.547 RESID 88 (V): C 181.289 181.289 178.436 2.853 RESID 88 (V): CA 66.731 66.731 66.793 -0.062 RESID 88 (V): CB 30.096 30.096 31.845 -1.749 RESID 88 (V): H 8.331 8.331 8.848 -0.517 RESID 89 (K): N 119.721 119.721 117.206 2.515 RESID 89 (K): C 176.988 176.988 177.042 -0.054 RESID 89 (K): CA 54.733 54.733 58.374 -3.642 RESID 89 (K): CB 30.437 30.437 31.500 -1.063 RESID 89 (K): H 8.356 8.356 8.367 -0.011 RESID 90 (D): N 117.057 117.057 118.475 -1.418 RESID 90 (D): C 174.938 174.938 175.970 -1.032 RESID 90 (D): CA 54.722 54.722 55.279 -0.557 RESID 90 (D): CB 42.585 42.585 42.089 0.496 RESID 90 (D): H 7.613 7.613 7.827 -0.214 RESID 91 (G): N 104.457 104.457 104.829 -0.372 RESID 91 (G): C 172.136 172.136 172.635 -0.499 RESID 91 (G): CA 44.478 44.478 44.551 -0.073 RESID 91 (G): H 8.078 8.078 7.931 0.147 RESID 92 (F): N 117.903 117.903 118.230 -0.327 RESID 92 (F): C 173.925 173.925 173.716 0.209 RESID 92 (F): CA 56.773 56.773 56.343 0.430 RESID 92 (F): CB 42.583 42.583 43.709 -1.125 RESID 92 (F): H 7.038 7.038 7.827 -0.789 RESID 93 (Q): N 123.497 123.497 121.887 1.610 RESID 93 (Q): C 173.550 173.550 174.016 -0.466 RESID 93 (Q): CA 53.751 53.751 55.083 -1.332 RESID 93 (Q): CB 33.893 33.893 31.806 2.087 RESID 93 (Q): H 8.716 8.716 8.928 -0.212 RESID 94 (V): N 130.740 130.740 128.813 1.927 RESID 94 (V): C 176.502 176.502 175.464 1.038 RESID 94 (V): CA 61.531 61.531 61.915 -0.384 RESID 94 (V): CB 32.147 32.147 33.077 -0.930 RESID 94 (V): H 9.180 9.180 8.456 0.724 RESID 95 (D): N 128.925 128.925 127.908 1.017 RESID 95 (D): C 175.655 175.655 175.923 -0.268 RESID 95 (D): CA 54.302 54.302 54.526 -0.224 RESID 95 (D): CB 40.101 40.101 41.550 -1.449 RESID 95 (D): H 8.397 8.397 8.868 -0.471 RESID 96 (N): N 126.934 126.934 124.270 2.664 RESID 96 (N): C 176.193 176.193 174.908 1.285 RESID 96 (N): CA 51.702 51.702 52.016 -0.314 RESID 96 (N): CB 38.784 38.784 38.402 0.382 RESID 96 (N): H 8.367 8.367 8.496 -0.129 RESID 97 (S): N 117.606 117.606 116.111 1.495 RESID 97 (S): C 176.522 176.522 174.883 1.639 RESID 97 (S): CA 58.237 58.237 57.239 0.998 RESID 97 (S): CB 63.473 63.473 64.622 -1.149 RESID 97 (S): H 8.645 8.645 8.789 -0.144 RESID 98 (T): N 115.391 115.391 119.076 -3.685 RESID 98 (T): C 175.591 175.591 175.236 0.355 RESID 98 (T): CA 61.477 61.477 62.748 -1.271 RESID 98 (T): CB 68.670 68.670 68.775 -0.105 RESID 98 (T): H 8.722 8.722 8.991 -0.269 RESID 99 (D): N 120.196 120.196 121.242 -1.046 RESID 99 (D): C 176.485 176.485 177.343 -0.858 RESID 99 (D): CA 54.177 54.177 55.634 -1.457 RESID 99 (D): CB 42.256 42.256 41.231 1.025 RESID 99 (D): H 8.326 8.326 8.085 0.241 RESID 100 (N): N 118.377 118.377 117.961 0.416 RESID 100 (N): C 176.916 176.916 176.721 0.195 RESID 100 (N): CA 52.768 52.768 54.416 -1.648 RESID 100 (N): CB 37.948 37.948 39.075 -1.127 RESID 100 (N): H 7.905 7.905 8.054 -0.149 RESID 101 (G): N 110.470 110.470 105.836 4.634 RESID 101 (G): C 173.824 173.824 174.742 -0.918 RESID 101 (G): CA 45.458 45.458 45.595 -0.137 RESID 101 (G): H 8.450 8.450 8.614 -0.164 RESID 102 (N): N 121.816 121.816 118.865 2.951 RESID 102 (N): C 174.402 174.402 175.141 -0.739 RESID 102 (N): CA 51.446 51.446 52.603 -1.157 RESID 102 (N): CB 40.494 40.494 39.005 1.489 RESID 102 (N): H 8.707 8.707 8.303 0.404 RESID 103 (G): N 108.784 108.784 106.900 1.884 RESID 103 (G): C 174.814 174.814 174.021 0.793 RESID 103 (G): CA 47.206 47.206 45.395 1.811 RESID 103 (G): H 7.977 7.977 7.803 0.174 RESID 104 (G): N 114.736 114.736 112.981 1.755 RESID 104 (G): C 174.470 174.470 174.366 0.104 RESID 104 (G): CA 45.274 45.274 45.115 0.159 RESID 104 (G): H 8.589 8.589 8.814 -0.225 RESID 105 (N): N 120.001 120.001 121.311 -1.310 RESID 105 (N): C 171.914 171.914 173.891 -1.977 RESID 105 (N): CA 52.052 52.052 53.810 -1.758 RESID 105 (N): CB 36.579 36.579 39.439 -2.860 RESID 105 (N): H 7.561 7.561 7.708 -0.147 RESID 106 (L): N 122.396 122.396 124.250 -1.854 RESID 106 (L): C 175.196 175.196 174.817 0.379 RESID 106 (L): CA 52.957 52.957 53.609 -0.652 RESID 106 (L): CB 41.741 41.741 43.174 -1.433 RESID 106 (L): H 7.775 7.775 7.999 -0.224 RESID 107 (Y): N 123.722 123.722 126.946 -3.224 RESID 107 (Y): C 175.955 175.955 175.849 0.106 RESID 107 (Y): CA 55.879 55.879 57.295 -1.416 RESID 107 (Y): CB 39.562 39.562 39.223 0.339 RESID 107 (Y): H 9.210 9.210 9.268 -0.058 RESID 108 (V): N 121.472 121.472 124.130 -2.658 RESID 108 (V): C 177.065 177.065 175.333 1.732 RESID 108 (V): CA 60.035 60.035 60.990 -0.955 RESID 108 (V): CB 32.041 32.041 33.337 -1.296 RESID 108 (V): H 8.991 8.991 8.789 0.202 RESID 109 (Y): N 129.064 129.064 127.506 1.558 RESID 109 (Y): CA 57.187 57.187 56.907 0.280 RESID 109 (Y): CB 37.223 37.223 38.300 -1.077 RESID 109 (Y): H 9.242 9.242 8.823 0.419 RESID 110 (P): C 176.067 176.067 176.490 -0.423 RESID 111 (N): N 112.749 112.749 115.980 -3.231 RESID 111 (N): C 175.296 175.296 175.361 -0.065 RESID 111 (N): CA 52.972 52.972 53.590 -0.618 RESID 111 (N): CB 36.505 36.505 37.990 -1.485 RESID 111 (N): H 8.031 8.031 8.266 -0.235 RESID 112 (A): N 124.990 124.990 122.554 2.436 RESID 112 (A): C 178.295 178.295 177.097 1.198 RESID 112 (A): CA 52.211 52.211 51.770 0.441 RESID 112 (A): CB 18.690 18.690 19.743 -1.053 RESID 112 (A): H 7.678 7.678 7.361 0.317 RESID 113 (T): N 116.898 116.898 115.982 0.916 RESID 113 (T): C 175.601 175.601 176.308 -0.707 RESID 113 (T): CA 63.391 63.391 63.385 0.006 RESID 113 (T): CB 69.220 69.220 69.457 -0.237 RESID 113 (T): H 8.530 8.530 8.153 0.377 RESID 114 (T): N 122.908 122.908 119.989 2.919 RESID 114 (T): C 175.178 175.178 176.712 -1.534 RESID 114 (T): CA 63.941 63.941 64.872 -0.931 RESID 114 (T): CB 68.628 68.628 68.505 0.123 RESID 114 (T): H 8.530 8.530 8.439 0.091 RESID 115 (G): N 114.662 114.662 109.207 5.455 RESID 115 (G): C 175.853 175.853 175.743 0.110 RESID 115 (G): CA 45.060 45.060 46.781 -1.721 RESID 115 (G): H 8.822 8.822 8.352 0.470 RESID 116 (S): N 118.029 118.029 115.946 2.083 RESID 116 (S): C 176.740 176.740 176.736 0.004 RESID 116 (S): CA 61.370 61.370 60.256 1.114 RESID 116 (S): CB 62.652 62.652 63.146 -0.494 RESID 116 (S): H 8.138 8.138 7.323 0.815 RESID 117 (A): N 124.981 124.981 125.678 -0.697 RESID 117 (A): C 178.629 178.629 179.882 -1.253 RESID 117 (A): CA 54.730 54.730 55.126 -0.396 RESID 117 (A): CB 17.293 17.293 18.271 -0.978 RESID 117 (A): H 8.787 8.787 8.083 0.704 RESID 118 (D): N 115.338 115.338 116.923 -1.585 RESID 118 (D): C 176.339 176.339 177.180 -0.841 RESID 118 (D): CA 55.247 55.247 56.473 -1.226 RESID 118 (D): CB 40.254 40.254 40.628 -0.374 RESID 118 (D): H 7.937 7.937 8.228 -0.291 RESID 119 (S): N 115.239 115.239 113.343 1.896 RESID 119 (S): C 173.992 173.992 174.135 -0.143 RESID 119 (S): CA 57.490 57.490 57.364 0.126 RESID 119 (S): CB 64.406 64.406 63.304 1.102 RESID 119 (S): H 7.831 7.831 7.727 0.104 RESID 120 (V): N 124.259 124.259 124.967 -0.708 RESID 120 (V): C 175.395 175.395 175.923 -0.528 RESID 120 (V): CA 62.132 62.132 63.784 -1.652 RESID 120 (V): CB 31.292 31.292 32.018 -0.726 RESID 120 (V): H 7.360 7.360 7.291 0.069 RESID 121 (R): N 129.213 129.213 125.386 3.827 RESID 121 (R): C 174.280 174.280 173.988 0.292 RESID 121 (R): CA 55.023 55.023 52.649 2.374 RESID 121 (R): CB 33.303 33.303 34.624 -1.321 RESID 121 (R): H 9.752 9.752 9.058 0.694 RESID 122 (C): N 119.036 119.036 121.825 -2.789 RESID 122 (C): C 174.282 174.282 173.511 0.771 RESID 122 (C): CA 54.809 54.809 57.134 -2.325 RESID 122 (C): CB 46.263 46.263 28.020 18.243 RESID 122 (C): H 8.568 8.568 8.615 -0.047 RESID 123 (R): N 124.532 124.532 129.732 -5.200 RESID 123 (R): C 175.100 175.100 174.217 0.883 RESID 123 (R): CA 55.158 55.158 55.225 -0.067 RESID 123 (R): CB 30.910 30.910 32.766 -1.856 RESID 123 (R): H 9.099 9.099 8.895 0.204 RESID 124 (L): N 132.168 132.168 127.981 4.187 RESID 124 (L): C 173.758 173.758 174.523 -0.765 RESID 124 (L): H 10.076 10.076 9.165 0.911 RESID 125 (R): N 128.271 128.271 128.946 -0.675 RESID 125 (R): C 175.505 175.505 174.561 0.944 RESID 125 (R): CA 53.601 53.601 54.139 -0.538 RESID 125 (R): CB 30.799 30.799 32.104 -1.305 RESID 125 (R): H 9.086 9.086 9.123 -0.037 RESID 126 (M): N 108.020 108.020 128.377 -20.357 RESID 126 (M): C 174.911 174.911 173.954 0.957 RESID 126 (M): CA 54.118 54.118 54.687 -0.569 RESID 126 (M): CB 33.459 33.459 35.075 -1.616 RESID 126 (M): H 9.003 9.003 8.928 0.075 RESID 127 (C): N 126.794 126.794 126.303 0.491 RESID 127 (C): CA 52.185 52.185 55.607 -3.422 RESID 127 (C): CB 46.262 46.262 26.360 19.902 RESID 127 (C): H 8.849 8.849 8.794 0.055 RESID 128 (P): C 174.880 174.880 175.453 -0.573 RESID 129 (W): N 118.064 118.064 120.741 -2.677 RESID 129 (W): C 173.252 173.252 176.219 -2.967 RESID 129 (W): CA 55.336 55.336 55.569 -0.233 RESID 129 (W): CB 32.046 32.046 32.721 -0.675 RESID 129 (W): H 7.775 7.775 8.634 -0.859 RESID 130 (T): N 112.900 112.900 113.053 -0.153 RESID 130 (T): C 172.690 172.690 173.597 -0.907 RESID 130 (T): CA 58.923 58.923 60.015 -1.092 RESID 130 (T): CB 69.380 69.380 71.458 -2.078 RESID 130 (T): H 8.810 8.810 8.414 0.396 RESID 131 (S): N 122.448 122.448 115.644 6.804 RESID 131 (S): C 174.399 174.399 173.798 0.601 RESID 131 (S): CA 58.582 58.582 57.706 0.876 RESID 131 (S): CB 63.356 63.356 64.436 -1.081 RESID 131 (S): H 8.898 8.898 8.620 0.278 RESID 132 (N): N 124.196 124.196 121.811 2.385 RESID 132 (N): C 175.577 175.577 175.942 -0.365 RESID 132 (N): CA 52.167 52.167 51.695 0.472 RESID 132 (N): CB 38.071 38.071 39.223 -1.152 RESID 132 (N): H 8.785 8.785 7.471 1.314 RESID 133 (S): N 120.691 120.691 123.320 -2.629 RESID 133 (S): C 174.574 174.574 175.513 -0.939 RESID 133 (S): CA 59.820 59.820 60.199 -0.379 RESID 133 (S): CB 62.342 62.342 63.096 -0.754 RESID 133 (S): H 8.580 8.580 8.745 -0.165 RESID 134 (K): N 119.450 119.450 119.564 -0.114 RESID 134 (K): C 176.698 176.698 176.926 -0.228 RESID 134 (K): CA 55.687 55.687 56.953 -1.266 RESID 134 (K): CB 31.360 31.360 32.649 -1.289 RESID 134 (K): H 7.904 7.904 8.095 -0.191 RESID 135 (M): N 121.695 121.695 119.030 2.665 RESID 135 (M): C 175.354 175.354 175.995 -0.641 RESID 135 (M): CA 55.498 55.498 55.784 -0.286 RESID 135 (M): CB 33.295 33.295 33.164 0.131 RESID 135 (M): H 7.343 7.343 7.539 -0.196 RESID 136 (T): N 114.220 114.220 111.625 2.595 RESID 136 (T): C 173.806 173.806 173.207 0.599 RESID 136 (T): CA 61.228 61.228 61.176 0.052 RESID 136 (T): CB 69.201 69.201 69.836 -0.635 RESID 136 (T): H 8.633 8.633 8.385 0.248 RESID 137 (A): N 125.205 125.205 122.460 2.745 RESID 137 (A): C 173.600 173.600 174.494 -0.894 RESID 137 (A): CA 49.842 49.842 50.002 -0.161 RESID 137 (A): CB 19.128 19.128 20.737 -1.609 RESID 137 (A): H 7.637 7.637 7.440 0.197 RESID 138 (P): C 175.117 175.117 175.759 -0.642 RESID 139 (D): N 121.528 121.528 120.395 1.133 RESID 139 (D): C 174.966 174.966 177.044 -2.078 RESID 139 (D): CA 51.577 51.577 52.054 -0.477 RESID 139 (D): CB 40.743 40.743 41.416 -0.673 RESID 139 (D): H 7.299 7.299 8.116 -0.817 RESID 140 (E): N 118.631 118.631 119.828 -1.197 RESID 140 (E): C 178.914 178.914 178.423 0.491 RESID 140 (E): CA 59.806 59.806 60.439 -0.633 RESID 140 (E): CB 28.518 28.518 29.685 -1.167 RESID 140 (E): H 8.524 8.524 8.668 -0.144 RESID 141 (E): N 119.900 119.900 119.210 0.690 RESID 141 (E): C 178.162 178.162 179.006 -0.844 RESID 141 (E): CA 58.649 58.649 59.373 -0.724 RESID 141 (E): CB 28.407 28.407 29.294 -0.887 RESID 141 (E): H 8.116 8.116 8.485 -0.369 RESID 142 (M): N 121.303 121.303 118.622 2.681 RESID 142 (M): C 178.689 178.689 178.914 -0.225 RESID 142 (M): CA 59.370 59.370 59.373 -0.003 RESID 142 (M): CB 33.252 33.252 32.771 0.481 RESID 142 (M): H 7.989 7.989 8.940 -0.951 RESID 143 (L): N 117.901 117.901 119.600 -1.699 RESID 143 (L): C 180.619 180.619 178.449 2.170 RESID 143 (L): CA 57.813 57.813 57.696 0.117 RESID 143 (L): CB 40.269 40.269 41.567 -1.298 RESID 143 (L): H 8.485 8.485 8.351 0.134 RESID 144 (R): N 120.175 120.175 117.159 3.016 RESID 144 (R): C 180.648 180.648 178.862 1.786 RESID 144 (R): CA 59.250 59.250 59.615 -0.365 RESID 144 (R): CB 28.925 28.925 30.235 -1.310 RESID 144 (R): H 7.900 7.900 8.250 -0.350 RESID 145 (K): N 119.936 119.936 119.453 0.483 RESID 145 (K): C 178.813 178.813 179.171 -0.358 RESID 145 (K): CA 58.624 58.624 59.339 -0.715 RESID 145 (K): CB 32.063 32.063 32.471 -0.409 RESID 145 (K): H 7.850 7.850 8.043 -0.194 RESID 146 (M): N 115.986 115.986 117.554 -1.568 RESID 146 (M): C 176.094 176.094 176.628 -0.534 RESID 146 (M): CA 55.267 55.267 56.051 -0.784 RESID 146 (M): CB 32.898 32.898 32.414 0.484 RESID 146 (M): H 7.776 7.776 8.227 -0.451 RESID 147 (S): N 119.679 119.679 116.572 3.107 RESID 147 (S): C 175.114 175.114 176.163 -1.049 RESID 147 (S): CA 62.736 62.736 62.017 0.719 RESID 147 (S): CB 62.105 62.105 62.974 -0.869 RESID 147 (S): H 7.430 7.430 7.818 -0.388 RESID 148 (E): N 117.968 117.968 121.786 -3.818 RESID 148 (E): C 179.313 179.313 177.688 1.625 RESID 148 (E): CA 59.075 59.075 58.700 0.375 RESID 148 (E): CB 29.538 29.538 29.470 0.068 RESID 148 (E): H 9.216 9.216 8.176 1.040 RESID 149 (V): N 115.349 115.349 117.936 -2.587 RESID 149 (V): C 176.790 176.790 177.836 -1.046 RESID 149 (V): CA 63.864 63.864 64.674 -0.810 RESID 149 (V): H 7.325 7.325 7.657 -0.332 RESID 150 (L): N 119.724 119.724 120.796 -1.072 RESID 150 (L): C 178.010 178.010 178.061 -0.051 RESID 150 (L): CA 57.209 57.209 57.581 -0.372 RESID 150 (L): CB 39.426 39.426 41.387 -1.961 RESID 150 (L): H 7.387 7.387 8.380 -0.993 RESID 151 (N): N 112.853 112.853 115.263 -2.410 RESID 151 (N): C 176.682 176.682 175.478 1.204 RESID 151 (N): CA 53.090 53.090 53.308 -0.218 RESID 151 (N): CB 38.296 38.296 38.565 -0.269 RESID 151 (N): H 7.593 7.593 7.774 -0.181 RESID 152 (L): N 122.057 122.057 122.411 -0.354 RESID 152 (L): CA 53.453 53.453 52.934 0.518 RESID 152 (L): CB 39.589 39.589 41.410 -1.821 RESID 152 (L): H 7.193 7.193 7.598 -0.405 RESID 153 (P): C 177.670 177.670 175.538 2.132 RESID 154 (N): N 121.894 121.894 119.476 2.418 RESID 154 (N): C 176.786 176.786 175.130 1.656 RESID 154 (N): CA 52.757 52.757 53.546 -0.789 RESID 154 (N): CB 37.829 37.829 39.490 -1.661 RESID 154 (N): H 8.824 8.824 8.548 0.276 RESID 155 (Y): N 124.386 124.386 125.459 -1.073 RESID 155 (Y): C 173.048 173.048 173.401 -0.353 RESID 155 (Y): CA 55.723 55.723 58.325 -2.602 RESID 155 (Y): CB 39.711 39.711 40.855 -1.144 RESID 155 (Y): H 8.245 8.245 8.624 -0.379 N HA C CA CB H RESID 3 (S): 2.495 ----- 0.603 -0.068 -0.755 0.385 RESID 4 (L): -0.321 ----- -0.379 -0.578 -0.192 0.149 RESID 5 (G): 0.865 ----- -1.572 -0.461 ----- 0.077 RESID 6 (C): -10.467 ----- -1.855 -2.622 19.743 -0.401 RESID 7 (Y): 2.485 ----- -0.452 0.476 -1.994 -0.132 RESID 8 (F): 1.426 ----- 0.105 -0.075 -1.271 0.082 RESID 9 (K): -1.889 ----- 0.410 -2.572 0.849 0.201 RESID 10 (G): 1.242 ----- -0.813 0.188 ----- 0.091 RESID 11 (I): -1.267 ----- -0.837 -0.059 1.014 -0.681 RESID 12 (N): 1.096 ----- ----- -1.278 -0.352 0.255 RESID 13 (P): ----- ----- 0.018 ----- ----- ----- RESID 14 (T): 2.907 ----- -0.621 -0.112 -1.530 0.798 RESID 15 (K): -0.930 ----- 0.947 0.104 -1.421 0.064 RESID 16 (V): 1.396 ----- ----- -0.745 -0.153 0.422 RESID 17 (P): ----- ----- 0.848 ----- ----- ----- RESID 18 (S): 0.118 ----- 0.296 -0.775 -0.556 0.528 RESID 19 (S): 2.484 ----- -0.858 -0.838 -0.848 0.300 RESID 20 (D): 1.330 ----- ----- -0.805 -0.706 0.654 RESID 21 (P): ----- ----- 0.858 ----- ----- ----- RESID 22 (R): 2.033 ----- -0.926 -0.558 -2.151 0.353 RESID 23 (T): 1.297 ----- -1.347 -0.023 -0.190 0.080 RESID 24 (V): 1.169 ----- 0.064 -0.106 -0.631 0.398 RESID 25 (L): -2.642 ----- -0.962 -1.036 1.141 0.440 RESID 26 (K): -3.869 ----- 0.708 -1.134 1.256 -0.106 RESID 27 (C): -0.934 ----- -1.938 -5.691 18.168 -0.340 RESID 28 (T): 0.933 ----- -1.148 0.893 -0.933 -0.327 RESID 29 (L): -1.606 ----- ----- -0.526 -3.406 0.395 RESID 30 (P): ----- ----- -1.423 ----- ----- ----- RESID 31 (D): -2.321 ----- 0.259 -1.025 -1.493 -0.131 RESID 32 (V): 4.249 ----- -1.739 -0.574 0.258 -0.575 RESID 33 (K): -2.165 ----- 1.049 -1.260 -1.052 -0.463 RESID 34 (V): -5.019 ----- 0.664 -1.851 -0.950 -1.383 RESID 35 (N): 2.435 ----- -1.023 0.113 -0.780 -0.053 RESID 36 (A): -2.329 ----- 0.750 ----- ----- -0.995 RESID 37 (S): 3.115 ----- 0.398 -0.624 -1.123 0.441 RESID 38 (W): 2.281 ----- -2.120 -0.917 -5.353 -0.409 RESID 39 (T): 1.041 ----- 0.805 -0.413 0.095 -0.002 RESID 40 (L): 0.850 ----- -2.289 ----- ----- 0.786 RESID 41 (E): 3.332 ----- -0.635 -1.225 -2.741 -0.033 RESID 42 (W): 4.259 ----- -1.556 -1.528 -1.978 0.366 RESID 43 (V): 3.781 ----- 0.608 0.989 -2.794 -0.360 RESID 44 (V): 3.155 ----- 0.296 0.103 -3.679 -0.182 RESID 45 (V): -3.627 ----- 2.647 0.928 -0.935 -0.946 RESID 46 (N): -1.247 ----- -0.495 -0.408 -2.467 0.863 RESID 47 (L): 0.497 ----- -0.912 -1.666 -0.823 -0.725 RESID 48 (H): 1.403 ----- -2.133 -1.734 -0.382 -0.084 RESID 49 (T): -3.615 ----- -0.539 -2.178 -3.227 -0.954 RESID 50 (S): -0.878 ----- -0.230 -1.577 0.344 -0.237 RESID 51 (V): 2.687 ----- 1.035 0.473 -1.191 0.102 RESID 52 (D): 0.863 ----- -0.813 2.134 0.811 0.847 RESID 53 (V): -4.550 ----- 1.986 -1.818 -0.076 -1.391 RESID 54 (T): -2.753 ----- 0.686 -1.196 -0.980 0.671 RESID 55 (S): -1.365 ----- -0.316 1.493 -0.610 0.567 RESID 56 (Y): 0.840 ----- -2.275 2.225 -0.310 -0.662 RESID 57 (Y): 5.929 ----- 0.218 -1.990 -2.477 -0.452 RESID 58 (E): -6.596 ----- 0.810 0.078 -0.113 -1.319 RESID 59 (S): -3.503 ----- -0.953 -0.472 0.243 0.296 RESID 60 (S): 7.082 ----- ----- 0.894 0.407 0.909 RESID 61 (P): ----- ----- -1.101 ----- ----- ----- RESID 62 (N): -1.220 ----- -0.319 -2.075 -0.575 -0.281 RESID 63 (S): -0.627 ----- -1.964 0.684 0.025 -0.635 RESID 64 (E): 1.460 ----- ----- 0.765 -3.084 0.716 RESID 65 (P): ----- ----- -0.372 ----- ----- ----- RESID 66 (R): 0.764 ----- -0.190 -0.187 -2.624 -0.748 RESID 67 (F): 1.841 ----- -0.781 -0.212 -0.952 0.191 RESID 68 (L): -2.065 ----- 0.434 -0.848 1.527 -0.198 RESID 69 (R): -0.419 ----- -0.629 0.289 -2.238 -0.496 RESID 70 (A): 1.969 ----- 1.575 -1.099 -3.512 0.340 RESID 71 (I): -2.968 ----- -0.361 -0.848 -1.720 -0.637 RESID 72 (L): -1.516 ----- -1.080 0.621 -1.886 -0.387 RESID 73 (N): -2.624 ----- -0.628 -1.699 -1.035 -0.508 RESID 74 (F): -0.255 ----- 0.876 -1.277 -0.475 -0.785 RESID 75 (T): -2.073 ----- ----- ----- ----- -0.141 RESID 76 (P): ----- ----- 0.249 ----- ----- ----- RESID 77 (M): 4.201 ----- 1.281 0.371 -1.988 0.028 RESID 78 (H): 4.232 ----- 0.190 -0.133 0.259 0.450 RESID 80 (L): ----- ----- 1.346 ----- ----- ----- RESID 81 (R): -1.866 ----- 1.457 ----- ----- -0.130 RESID 82 (T): 2.207 ----- 1.048 -0.423 ----- -0.325 RESID 83 (K): 2.133 ----- -0.522 -0.033 -1.321 0.238 RESID 84 (N): -3.881 ----- 1.287 -0.232 1.026 -0.553 RESID 85 (L): -0.496 ----- 0.003 -0.376 -2.440 0.532 RESID 86 (L): 0.226 ----- -0.884 -0.296 0.247 -0.244 RESID 87 (K): -0.476 ----- 0.856 0.720 1.713 0.569 RESID 88 (V): 1.547 ----- 2.853 -0.062 -1.749 -0.517 RESID 89 (K): 2.515 ----- -0.054 -3.642 -1.063 -0.011 RESID 90 (D): -1.418 ----- -1.032 -0.557 0.496 -0.214 RESID 91 (G): -0.372 ----- -0.499 -0.073 ----- 0.147 RESID 92 (F): -0.327 ----- 0.209 0.430 -1.125 -0.789 RESID 93 (Q): 1.610 ----- -0.466 -1.332 2.087 -0.212 RESID 94 (V): 1.927 ----- 1.038 -0.384 -0.930 0.724 RESID 95 (D): 1.017 ----- -0.268 -0.224 -1.449 -0.471 RESID 96 (N): 2.664 ----- 1.285 -0.314 0.382 -0.129 RESID 97 (S): 1.495 ----- 1.639 0.998 -1.149 -0.144 RESID 98 (T): -3.685 ----- 0.355 -1.271 -0.105 -0.269 RESID 99 (D): -1.046 ----- -0.858 -1.457 1.025 0.241 RESID 100 (N): 0.416 ----- 0.195 -1.648 -1.127 -0.149 RESID 101 (G): 4.634 ----- -0.918 -0.137 ----- -0.164 RESID 102 (N): 2.951 ----- -0.739 -1.157 1.489 0.404 RESID 103 (G): 1.884 ----- 0.793 1.811 ----- 0.174 RESID 104 (G): 1.755 ----- 0.104 0.159 ----- -0.225 RESID 105 (N): -1.310 ----- -1.977 -1.758 -2.860 -0.147 RESID 106 (L): -1.854 ----- 0.379 -0.652 -1.433 -0.224 RESID 107 (Y): -3.224 ----- 0.106 -1.416 0.339 -0.058 RESID 108 (V): -2.658 ----- 1.732 -0.955 -1.296 0.202 RESID 109 (Y): 1.558 ----- ----- 0.280 -1.077 0.419 RESID 110 (P): ----- ----- -0.423 ----- ----- ----- RESID 111 (N): -3.231 ----- -0.065 -0.618 -1.485 -0.235 RESID 112 (A): 2.436 ----- 1.198 0.441 -1.053 0.317 RESID 113 (T): 0.916 ----- -0.707 0.006 -0.237 0.377 RESID 114 (T): 2.919 ----- -1.534 -0.931 0.123 0.091 RESID 115 (G): 5.455 ----- 0.110 -1.721 ----- 0.470 RESID 116 (S): 2.083 ----- 0.004 1.114 -0.494 0.815 RESID 117 (A): -0.697 ----- -1.253 -0.396 -0.978 0.704 RESID 118 (D): -1.585 ----- -0.841 -1.226 -0.374 -0.291 RESID 119 (S): 1.896 ----- -0.143 0.126 1.102 0.104 RESID 120 (V): -0.708 ----- -0.528 -1.652 -0.726 0.069 RESID 121 (R): 3.827 ----- 0.292 2.374 -1.321 0.694 RESID 122 (C): -2.789 ----- 0.771 -2.325 18.243 -0.047 RESID 123 (R): -5.200 ----- 0.883 -0.067 -1.856 0.204 RESID 124 (L): 4.187 ----- -0.765 ----- ----- 0.911 RESID 125 (R): -0.675 ----- 0.944 -0.538 -1.305 -0.037 RESID 126 (M): -20.357 ----- 0.957 -0.569 -1.616 0.075 RESID 127 (C): 0.491 ----- ----- -3.422 19.902 0.055 RESID 128 (P): ----- ----- -0.573 ----- ----- ----- RESID 129 (W): -2.677 ----- -2.967 -0.233 -0.675 -0.859 RESID 130 (T): -0.153 ----- -0.907 -1.092 -2.078 0.396 RESID 131 (S): 6.804 ----- 0.601 0.876 -1.081 0.278 RESID 132 (N): 2.385 ----- -0.365 0.472 -1.152 1.314 RESID 133 (S): -2.629 ----- -0.939 -0.379 -0.754 -0.165 RESID 134 (K): -0.114 ----- -0.228 -1.266 -1.289 -0.191 RESID 135 (M): 2.665 ----- -0.641 -0.286 0.131 -0.196 RESID 136 (T): 2.595 ----- 0.599 0.052 -0.635 0.248 RESID 137 (A): 2.745 ----- -0.894 -0.161 -1.609 0.197 RESID 138 (P): ----- ----- -0.642 ----- ----- ----- RESID 139 (D): 1.133 ----- -2.078 -0.477 -0.673 -0.817 RESID 140 (E): -1.197 ----- 0.491 -0.633 -1.167 -0.144 RESID 141 (E): 0.690 ----- -0.844 -0.724 -0.887 -0.369 RESID 142 (M): 2.681 ----- -0.225 -0.003 0.481 -0.951 RESID 143 (L): -1.699 ----- 2.170 0.117 -1.298 0.134 RESID 144 (R): 3.016 ----- 1.786 -0.365 -1.310 -0.350 RESID 145 (K): 0.483 ----- -0.358 -0.715 -0.409 -0.194 RESID 146 (M): -1.568 ----- -0.534 -0.784 0.484 -0.451 RESID 147 (S): 3.107 ----- -1.049 0.719 -0.869 -0.388 RESID 148 (E): -3.818 ----- 1.625 0.375 0.068 1.040 RESID 149 (V): -2.587 ----- -1.046 -0.810 ----- -0.332 RESID 150 (L): -1.072 ----- -0.051 -0.372 -1.961 -0.993 RESID 151 (N): -2.410 ----- 1.204 -0.218 -0.269 -0.181 RESID 152 (L): -0.354 ----- ----- 0.518 -1.821 -0.405 RESID 153 (P): ----- ----- 2.132 ----- ----- ----- RESID 154 (N): 2.418 ----- 1.656 -0.789 -1.661 0.276 RESID 155 (Y): -1.073 ----- -0.353 -2.602 -1.144 -0.379 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 141 Average Difference: -0.111 +/- 3.213 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: 1.083 ppm Count: 143 Average Difference: 0.100 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 136 Average Difference: 0.518 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 3.679 ppm Count: 127 Average Difference: 0.243 +/- 3.686 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 141 Average Difference: 0.039 +/- 0.507 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 122.691 -0.100 RESID 2 (H): C 174.514 174.514 174.416 0.098 RESID 2 (H): CA 54.301 54.301 55.010 -0.709 RESID 2 (H): CB 28.454 28.454 31.783 -3.329 RESID 2 (H): H 8.695 8.695 8.935 -0.240 RESID 3 (S): N 120.223 120.223 121.264 -1.041 RESID 3 (S): C 175.623 175.623 174.145 1.478 RESID 3 (S): CA 58.703 58.703 58.056 0.647 RESID 3 (S): CB 63.275 63.275 63.622 -0.347 RESID 3 (S): H 8.797 8.797 8.735 0.062 RESID 4 (L): N 126.300 126.300 127.311 -1.011 RESID 4 (L): C 175.677 175.677 176.324 -0.647 RESID 4 (L): CA 53.049 53.049 53.355 -0.306 RESID 4 (L): CB 41.607 41.607 41.034 0.573 RESID 4 (L): H 8.332 8.332 7.847 0.485 RESID 5 (G): N 108.289 108.289 107.697 0.592 RESID 5 (G): C 171.743 171.743 171.700 0.043 RESID 5 (G): CA 43.650 43.650 44.199 -0.549 RESID 5 (G): H 7.737 7.737 7.544 0.193 RESID 6 (C): N 112.366 112.366 120.448 -8.082 RESID 6 (C): C 172.715 172.715 172.788 -0.073 RESID 6 (C): CA 54.724 54.724 57.919 -3.195 RESID 6 (C): CB 48.588 48.588 28.655 19.933 RESID 6 (C): H 7.688 7.688 7.795 -0.107 RESID 7 (Y): N 122.399 122.399 123.459 -1.060 RESID 7 (Y): C 174.024 174.024 174.343 -0.319 RESID 7 (Y): CA 56.653 56.653 55.938 0.715 RESID 7 (Y): CB 39.522 39.522 41.389 -1.867 RESID 7 (Y): H 8.733 8.733 9.127 -0.394 RESID 8 (F): N 123.806 123.806 120.516 3.290 RESID 8 (F): C 175.708 175.708 175.471 0.237 RESID 8 (F): CA 56.708 56.708 56.685 0.023 RESID 8 (F): CB 39.575 39.575 41.344 -1.769 RESID 8 (F): H 9.088 9.088 8.870 0.218 RESID 9 (K): N 121.663 121.663 124.154 -2.491 RESID 9 (K): C 176.024 176.024 175.862 0.162 RESID 9 (K): CA 51.389 51.389 54.084 -2.695 RESID 9 (K): CB 37.561 37.561 35.523 2.038 RESID 9 (K): H 9.284 9.284 8.971 0.313 RESID 10 (G): N 109.739 109.739 110.443 -0.704 RESID 10 (G): C 172.722 172.722 173.959 -1.237 RESID 10 (G): CA 44.202 44.202 44.663 -0.461 RESID 10 (G): H 8.755 8.755 8.618 0.137 RESID 11 (I): N 122.761 122.761 125.691 -2.930 RESID 11 (I): C 174.106 174.106 174.987 -0.881 RESID 11 (I): CA 60.112 60.112 58.751 1.361 RESID 11 (I): CB 42.745 42.745 39.901 2.844 RESID 11 (I): H 8.212 8.212 8.608 -0.396 RESID 12 (N): N 127.675 127.675 126.707 0.968 RESID 12 (N): CA 49.739 49.739 50.691 -0.952 RESID 12 (N): CB 37.585 37.585 38.701 -1.116 RESID 12 (N): H 9.050 9.050 8.828 0.222 RESID 13 (P): C 176.450 176.450 176.773 -0.323 RESID 14 (T): N 115.695 115.695 121.103 -5.408 RESID 14 (T): C 173.172 173.172 174.045 -0.873 RESID 14 (T): CA 59.908 59.908 61.798 -1.890 RESID 14 (T): CB 70.727 70.727 70.243 0.484 RESID 14 (T): H 9.320 9.320 8.822 0.498 RESID 15 (K): N 123.952 123.952 128.015 -4.063 RESID 15 (K): C 177.147 177.147 175.818 1.329 RESID 15 (K): CA 55.686 55.686 56.859 -1.173 RESID 15 (K): CB 31.964 31.964 32.664 -0.700 RESID 15 (K): H 8.534 8.534 8.712 -0.178 RESID 16 (V): N 129.976 129.976 126.371 3.605 RESID 16 (V): CA 58.944 58.944 58.834 0.110 RESID 16 (V): CB 32.014 32.014 33.741 -1.727 RESID 16 (V): H 8.836 8.836 8.745 0.091 RESID 17 (P): C 176.397 176.397 176.129 0.268 RESID 18 (S): N 117.885 117.885 115.361 2.524 RESID 18 (S): C 174.516 174.516 175.085 -0.569 RESID 18 (S): CA 56.695 56.695 57.398 -0.703 RESID 18 (S): CB 64.232 64.232 64.369 -0.137 RESID 18 (S): H 8.303 8.303 7.763 0.540 RESID 19 (S): N 120.346 120.346 117.408 2.938 RESID 19 (S): C 173.829 173.829 174.540 -0.711 RESID 19 (S): CA 58.080 58.080 59.483 -1.403 RESID 19 (S): CB 62.659 62.659 63.205 -0.546 RESID 19 (S): H 8.679 8.679 8.508 0.171 RESID 20 (D): N 126.377 126.377 124.278 2.099 RESID 20 (D): CA 52.384 52.384 52.501 -0.117 RESID 20 (D): CB 41.535 41.535 40.756 0.779 RESID 20 (D): H 8.247 8.247 7.743 0.504 RESID 21 (P): C 177.616 177.616 175.257 2.359 RESID 22 (R): N 119.127 119.127 116.674 2.453 RESID 22 (R): C 175.307 175.307 174.489 0.818 RESID 22 (R): CA 55.414 55.414 55.260 0.154 RESID 22 (R): CB 28.805 28.805 32.152 -3.347 RESID 22 (R): H 8.692 8.692 7.889 0.803 RESID 23 (T): N 120.270 120.270 116.890 3.380 RESID 23 (T): C 172.509 172.509 173.817 -1.308 RESID 23 (T): CA 63.089 63.089 61.861 1.228 RESID 23 (T): CB 69.254 69.254 71.391 -2.137 RESID 23 (T): H 8.265 8.265 8.388 -0.123 RESID 24 (V): N 129.461 129.461 127.014 2.447 RESID 24 (V): C 174.663 174.663 174.425 0.238 RESID 24 (V): CA 60.984 60.984 61.691 -0.707 RESID 24 (V): CB 31.604 31.604 32.350 -0.746 RESID 24 (V): H 8.992 8.992 8.437 0.555 RESID 25 (L): N 126.449 126.449 129.211 -2.762 RESID 25 (L): C 174.669 174.669 175.712 -1.043 RESID 25 (L): CA 52.247 52.247 53.330 -1.083 RESID 25 (L): CB 44.162 44.162 42.575 1.587 RESID 25 (L): H 9.281 9.281 8.794 0.487 RESID 26 (K): N 120.574 120.574 125.164 -4.590 RESID 26 (K): C 175.637 175.637 175.036 0.601 RESID 26 (K): CA 53.665 53.665 54.858 -1.193 RESID 26 (K): CB 36.820 36.820 35.224 1.596 RESID 26 (K): H 8.832 8.832 8.560 0.272 RESID 27 (C): N 126.079 126.079 127.181 -1.102 RESID 27 (C): C 172.527 172.527 174.122 -1.595 RESID 27 (C): CA 52.428 52.428 58.636 -6.208 RESID 27 (C): CB 44.628 44.628 26.703 17.925 RESID 27 (C): H 8.709 8.709 9.100 -0.391 RESID 28 (T): N 122.887 122.887 122.880 0.007 RESID 28 (T): C 172.844 172.844 173.204 -0.360 RESID 28 (T): CA 64.228 64.228 64.022 0.205 RESID 28 (T): CB 68.222 68.222 69.330 -1.108 RESID 28 (T): H 8.086 8.086 8.462 -0.376 RESID 29 (L): N 127.761 127.761 128.169 -0.408 RESID 29 (L): CA 50.361 50.361 51.178 -0.817 RESID 29 (L): CB 39.791 39.791 43.779 -3.988 RESID 29 (L): H 8.452 8.452 7.896 0.556 RESID 30 (P): C 174.451 174.451 176.035 -1.584 RESID 31 (D): N 120.693 120.693 123.738 -3.045 RESID 31 (D): C 175.442 175.442 175.262 0.180 RESID 31 (D): CA 52.922 52.922 54.155 -1.233 RESID 31 (D): CB 38.245 38.245 39.337 -1.092 RESID 31 (D): H 8.380 8.380 8.574 -0.194 RESID 32 (V): N 127.962 127.962 121.845 6.117 RESID 32 (V): C 173.841 173.841 175.583 -1.742 RESID 32 (V): CA 60.968 60.968 61.771 -0.803 RESID 32 (V): CB 33.402 33.402 33.189 0.213 RESID 32 (V): H 7.195 7.195 7.902 -0.708 RESID 33 (K): N 127.967 127.967 129.723 -1.756 RESID 33 (K): C 176.805 176.805 175.972 0.833 RESID 33 (K): CA 54.758 54.758 55.771 -1.013 RESID 33 (K): CB 30.073 30.073 31.228 -1.155 RESID 33 (K): H 8.375 8.375 8.832 -0.457 RESID 34 (V): N 110.772 110.772 115.660 -4.888 RESID 34 (V): C 174.766 174.766 174.188 0.578 RESID 34 (V): CA 56.939 56.939 58.856 -1.917 RESID 34 (V): CB 34.674 34.674 35.353 -0.679 RESID 34 (V): H 6.445 6.445 7.763 -1.318 RESID 35 (N): N 123.757 123.757 120.743 3.014 RESID 35 (N): C 173.218 173.218 174.152 -0.934 RESID 35 (N): CA 53.636 53.636 53.467 0.169 RESID 35 (N): CB 36.128 36.128 36.861 -0.733 RESID 35 (N): H 8.723 8.723 8.779 -0.056 RESID 36 (A): N 124.355 124.355 126.772 -2.417 RESID 36 (A): C 175.731 175.731 174.795 0.936 RESID 36 (A): H 7.176 7.176 8.148 -0.972 RESID 37 (S): N 116.842 116.842 113.161 3.681 RESID 37 (S): C 173.137 173.137 172.657 0.480 RESID 37 (S): CA 56.592 56.592 56.829 -0.237 RESID 37 (S): CB 65.760 65.760 66.230 -0.470 RESID 37 (S): H 8.185 8.185 8.089 0.096 RESID 38 (W): N 123.519 123.519 120.029 3.490 RESID 38 (W): C 174.100 174.100 176.219 -2.119 RESID 38 (W): CA 54.834 54.834 55.505 -0.671 RESID 38 (W): CB 28.594 28.594 33.959 -5.365 RESID 38 (W): H 8.895 8.895 8.816 0.079 RESID 39 (T): N 120.476 120.476 119.479 0.997 RESID 39 (T): C 174.400 174.400 173.774 0.626 RESID 39 (T): CA 61.580 61.580 62.381 -0.801 RESID 39 (T): CB 70.182 70.182 69.623 0.559 RESID 39 (T): H 9.073 9.073 9.075 -0.002 RESID 40 (L): N 129.561 129.561 129.825 -0.264 RESID 40 (L): C 173.008 173.008 175.463 -2.455 RESID 40 (L): H 10.036 10.036 9.242 0.794 RESID 41 (E): N 126.217 126.217 124.393 1.824 RESID 41 (E): C 174.208 174.208 175.206 -0.998 RESID 41 (E): CA 53.151 53.151 54.614 -1.463 RESID 41 (E): CB 31.092 31.092 31.890 -0.798 RESID 41 (E): H 8.504 8.504 8.332 0.172 RESID 42 (W): N 131.942 131.942 127.356 4.586 RESID 42 (W): C 174.332 174.332 175.953 -1.621 RESID 42 (W): CA 55.084 55.084 56.614 -1.530 RESID 42 (W): CB 27.913 27.913 29.532 -1.619 RESID 42 (W): H 9.446 9.446 9.016 0.430 RESID 43 (V): N 127.871 127.871 123.891 3.980 RESID 43 (V): C 175.693 175.693 175.108 0.585 RESID 43 (V): CA 62.219 62.219 61.152 1.067 RESID 43 (V): CB 31.454 31.454 34.292 -2.838 RESID 43 (V): H 9.065 9.065 9.229 -0.164 RESID 44 (V): N 129.882 129.882 126.606 3.276 RESID 44 (V): C 176.740 176.740 176.295 0.445 RESID 44 (V): CA 61.175 61.175 61.106 0.069 RESID 44 (V): CB 28.485 28.485 32.106 -3.621 RESID 44 (V): H 8.895 8.895 9.006 -0.111 RESID 45 (V): N 125.719 125.719 129.823 -4.104 RESID 45 (V): C 179.320 179.320 176.388 2.932 RESID 45 (V): CA 66.862 66.862 65.673 1.189 RESID 45 (V): CB 31.205 31.205 32.071 -0.866 RESID 45 (V): H 7.462 7.462 8.387 -0.925 RESID 46 (N): N 114.964 114.964 116.895 -1.931 RESID 46 (N): C 175.545 175.545 176.216 -0.671 RESID 46 (N): CA 54.810 54.810 55.466 -0.656 RESID 46 (N): CB 36.077 36.077 38.623 -2.546 RESID 46 (N): H 8.550 8.550 7.676 0.874 RESID 47 (L): N 117.360 117.360 116.986 0.374 RESID 47 (L): C 175.920 175.920 176.740 -0.820 RESID 47 (L): CA 53.266 53.266 54.869 -1.603 RESID 47 (L): CB 41.645 41.645 42.368 -0.723 RESID 47 (L): H 7.023 7.023 7.776 -0.753 RESID 48 (H): N 116.042 116.042 115.150 0.892 RESID 48 (H): C 172.021 172.021 174.259 -2.238 RESID 48 (H): CA 55.594 55.594 57.353 -1.759 RESID 48 (H): CB 26.230 26.230 26.877 -0.647 RESID 48 (H): H 7.581 7.581 7.771 -0.190 RESID 49 (T): N 107.923 107.923 111.520 -3.597 RESID 49 (T): C 171.828 171.828 172.373 -0.545 RESID 49 (T): CA 58.493 58.493 60.886 -2.393 RESID 49 (T): CB 68.152 68.152 71.559 -3.407 RESID 49 (T): H 7.011 7.011 7.786 -0.775 RESID 50 (S): N 114.393 114.393 115.453 -1.060 RESID 50 (S): C 172.904 172.904 173.286 -0.382 RESID 50 (S): CA 55.318 55.318 57.274 -1.956 RESID 50 (S): CB 66.748 66.748 66.652 0.096 RESID 50 (S): H 8.066 8.066 8.437 -0.371 RESID 51 (V): N 123.100 123.100 121.641 1.459 RESID 51 (V): C 176.585 176.585 176.058 0.527 RESID 51 (V): CA 63.214 63.214 63.051 0.163 RESID 51 (V): CB 31.351 31.351 32.387 -1.036 RESID 51 (V): H 8.667 8.667 8.448 0.219 RESID 52 (D): N 129.313 129.313 123.087 6.226 RESID 52 (D): C 173.916 173.916 175.069 -1.153 RESID 52 (D): CA 56.742 56.742 54.290 2.452 RESID 52 (D): CB 39.928 39.928 40.865 -0.937 RESID 52 (D): H 9.402 9.402 8.717 0.685 RESID 53 (V): N 118.437 118.437 118.278 0.159 RESID 53 (V): C 175.402 175.402 174.120 1.282 RESID 53 (V): CA 59.768 59.768 59.839 -0.071 RESID 53 (V): CB 34.846 34.846 35.026 -0.180 RESID 53 (V): H 7.080 7.080 7.335 -0.255 RESID 54 (T): N 115.972 115.972 119.023 -3.051 RESID 54 (T): C 174.081 174.081 174.200 -0.119 RESID 54 (T): CA 58.682 58.682 60.011 -1.329 RESID 54 (T): CB 70.590 70.590 71.936 -1.346 RESID 54 (T): H 9.682 9.682 8.974 0.708 RESID 55 (S): N 117.493 117.493 117.556 -0.063 RESID 55 (S): C 172.532 172.532 173.147 -0.615 RESID 55 (S): CA 58.440 58.440 58.668 -0.228 RESID 55 (S): CB 64.406 64.406 64.856 -0.450 RESID 55 (S): H 9.115 9.115 8.729 0.386 RESID 56 (Y): N 127.570 127.570 128.867 -1.297 RESID 56 (Y): C 173.235 173.235 174.004 -0.769 RESID 56 (Y): CA 58.291 58.291 56.405 1.886 RESID 56 (Y): CB 40.634 40.634 41.155 -0.521 RESID 56 (Y): H 8.706 8.706 9.269 -0.563 RESID 57 (Y): N 126.921 126.921 126.296 0.625 RESID 57 (Y): C 175.189 175.189 174.430 0.759 RESID 57 (Y): CA 54.410 54.410 56.089 -1.679 RESID 57 (Y): CB 40.543 40.543 42.613 -2.070 RESID 57 (Y): H 9.160 9.160 9.100 0.060 RESID 58 (E): N 114.689 114.689 121.146 -6.457 RESID 58 (E): C 176.098 176.098 174.759 1.339 RESID 58 (E): CA 55.321 55.321 55.541 -0.220 RESID 58 (E): CB 33.997 33.997 33.945 0.052 RESID 58 (E): H 7.814 7.814 9.008 -1.194 RESID 59 (S): N 118.144 118.144 121.876 -3.732 RESID 59 (S): C 172.474 172.474 173.475 -1.001 RESID 59 (S): CA 56.261 56.261 56.488 -0.227 RESID 59 (S): CB 67.299 67.299 65.305 1.994 RESID 59 (S): H 9.059 9.059 8.989 0.070 RESID 60 (S): N 120.314 120.314 114.289 6.025 RESID 60 (S): CA 56.956 56.956 55.911 1.045 RESID 60 (S): CB 65.027 65.027 64.670 0.357 RESID 60 (S): H 9.489 9.489 8.465 1.024 RESID 61 (P): C 175.753 175.753 176.435 -0.682 RESID 62 (N): N 110.807 110.807 114.929 -4.122 RESID 62 (N): C 174.630 174.630 174.056 0.574 RESID 62 (N): CA 51.410 51.410 53.049 -1.639 RESID 62 (N): CB 39.956 39.956 39.913 0.043 RESID 62 (N): H 7.693 7.693 7.789 -0.096 RESID 63 (S): N 115.903 115.903 115.728 0.175 RESID 63 (S): C 171.926 171.926 172.520 -0.594 RESID 63 (S): CA 57.927 57.927 58.023 -0.096 RESID 63 (S): CB 64.472 64.472 64.901 -0.429 RESID 63 (S): H 7.636 7.636 8.287 -0.651 RESID 64 (E): N 128.229 128.229 123.541 4.688 RESID 64 (E): CA 55.327 55.327 55.284 0.043 RESID 64 (E): CB 25.436 25.436 28.907 -3.471 RESID 64 (E): H 9.432 9.432 8.627 0.805 RESID 65 (P): C 175.912 175.912 176.236 -0.324 RESID 66 (R): N 125.093 125.093 123.932 1.161 RESID 66 (R): C 175.221 175.221 175.326 -0.105 RESID 66 (R): CA 53.753 53.753 54.051 -0.298 RESID 66 (R): CB 32.172 32.172 34.844 -2.672 RESID 66 (R): H 8.054 8.054 8.681 -0.627 RESID 67 (F): N 126.028 126.028 123.096 2.932 RESID 67 (F): C 174.478 174.478 174.959 -0.481 RESID 67 (F): CA 58.896 58.896 59.105 -0.209 RESID 67 (F): CB 38.054 38.054 38.556 -0.501 RESID 67 (F): H 9.078 9.078 8.841 0.237 RESID 68 (L): N 127.080 127.080 129.158 -2.078 RESID 68 (L): C 175.994 175.994 175.547 0.447 RESID 68 (L): CA 54.872 54.872 55.712 -0.840 RESID 68 (L): CB 44.775 44.775 43.827 0.948 RESID 68 (L): H 8.477 8.477 8.480 -0.003 RESID 69 (R): N 111.037 111.037 111.988 -0.951 RESID 69 (R): C 172.738 172.738 173.546 -0.808 RESID 69 (R): CA 54.926 54.926 54.269 0.657 RESID 69 (R): CB 29.729 29.729 32.616 -2.887 RESID 69 (R): H 6.560 6.560 7.148 -0.588 RESID 70 (A): N 124.959 124.959 122.858 2.101 RESID 70 (A): C 177.538 177.538 176.606 0.932 RESID 70 (A): CA 50.155 50.155 50.402 -0.247 RESID 70 (A): CB 18.600 18.600 21.162 -2.562 RESID 70 (A): H 8.749 8.749 8.666 0.083 RESID 71 (I): N 120.318 120.318 123.033 -2.715 RESID 71 (I): C 174.971 174.971 175.026 -0.055 RESID 71 (I): CA 59.181 59.181 60.010 -0.829 RESID 71 (I): CB 40.500 40.500 40.503 -0.003 RESID 71 (I): H 8.532 8.532 8.427 0.105 RESID 72 (L): N 124.858 124.858 127.849 -2.991 RESID 72 (L): C 176.383 176.383 177.073 -0.690 RESID 72 (L): CA 56.146 56.146 55.060 1.085 RESID 72 (L): CB 40.535 40.535 42.156 -1.621 RESID 72 (L): H 8.370 8.370 8.692 -0.322 RESID 73 (N): N 118.206 118.206 119.357 -1.151 RESID 73 (N): C 174.181 174.181 176.074 -1.893 RESID 73 (N): CA 50.689 50.689 52.634 -1.945 RESID 73 (N): CB 36.110 36.110 38.348 -2.238 RESID 73 (N): H 8.220 8.220 8.714 -0.494 RESID 74 (F): N 123.331 123.331 119.108 4.223 RESID 74 (F): C 176.458 176.458 175.586 0.872 RESID 74 (F): CA 59.394 59.394 58.654 0.740 RESID 74 (F): CB 39.548 39.548 39.240 0.308 RESID 74 (F): H 7.606 7.606 8.052 -0.446 RESID 75 (T): N 109.350 109.350 113.790 -4.440 RESID 75 (T): H 7.826 7.826 7.988 -0.162 RESID 76 (P): C 176.832 176.832 176.860 -0.028 RESID 77 (M): N 122.265 122.265 115.199 7.066 RESID 77 (M): C 176.515 176.515 175.781 0.734 RESID 77 (M): CA 55.525 55.525 55.542 -0.017 RESID 77 (M): CB 30.039 30.039 31.877 -1.838 RESID 77 (M): H 8.404 8.404 8.314 0.090 RESID 78 (H): N 123.575 123.575 118.876 4.699 RESID 78 (H): C 175.951 175.951 175.268 0.683 RESID 78 (H): CA 55.574 55.574 55.590 -0.016 RESID 78 (H): CB 29.895 29.895 29.201 0.694 RESID 78 (H): H 8.469 8.469 7.763 0.706 RESID 80 (L): C 177.711 177.711 176.400 1.311 RESID 81 (R): N 119.707 119.707 121.237 -1.530 RESID 81 (R): C 177.060 177.060 176.836 0.224 RESID 81 (R): H 8.368 8.368 8.275 0.093 RESID 82 (T): N 114.163 114.163 116.533 -2.370 RESID 82 (T): C 174.712 174.712 174.515 0.197 RESID 82 (T): CA 62.533 62.533 62.348 0.185 RESID 82 (T): H 7.936 7.936 8.430 -0.494 RESID 83 (K): N 121.875 121.875 123.082 -1.207 RESID 83 (K): C 175.855 175.855 176.132 -0.277 RESID 83 (K): CA 55.700 55.700 56.659 -0.959 RESID 83 (K): CB 32.322 32.322 33.206 -0.884 RESID 83 (K): H 8.092 8.092 7.776 0.316 RESID 84 (N): N 118.272 118.272 124.029 -5.757 RESID 84 (N): C 176.216 176.216 174.520 1.696 RESID 84 (N): CA 52.602 52.602 53.002 -0.400 RESID 84 (N): CB 38.706 38.706 37.569 1.137 RESID 84 (N): H 8.163 8.163 8.781 -0.618 RESID 85 (L): N 123.394 123.394 123.488 -0.094 RESID 85 (L): C 176.987 176.987 176.809 0.178 RESID 85 (L): CA 54.266 54.266 53.961 0.305 RESID 85 (L): CB 40.497 40.497 43.684 -3.188 RESID 85 (L): H 8.382 8.382 7.970 0.412 RESID 86 (L): N 122.330 122.330 121.658 0.672 RESID 86 (L): C 175.867 175.867 176.385 -0.518 RESID 86 (L): CA 54.615 54.615 54.791 -0.176 RESID 86 (L): CB 42.488 42.488 42.129 0.359 RESID 86 (L): H 8.350 8.350 8.624 -0.274 RESID 87 (K): N 121.964 121.964 122.229 -0.265 RESID 87 (K): C 179.215 179.215 178.011 1.204 RESID 87 (K): CA 54.413 54.413 54.465 -0.052 RESID 87 (K): CB 35.919 35.919 34.715 1.204 RESID 87 (K): H 9.560 9.560 8.943 0.617 RESID 88 (V): N 124.714 124.714 120.770 3.944 RESID 88 (V): C 181.289 181.289 178.208 3.081 RESID 88 (V): CA 66.731 66.731 66.494 0.237 RESID 88 (V): CB 30.096 30.096 31.929 -1.833 RESID 88 (V): H 8.331 8.331 9.028 -0.697 RESID 89 (K): N 119.721 119.721 118.001 1.720 RESID 89 (K): C 176.988 176.988 176.494 0.494 RESID 89 (K): CA 54.733 54.733 58.527 -3.794 RESID 89 (K): CB 30.437 30.437 31.690 -1.253 RESID 89 (K): H 8.356 8.356 8.330 0.026 RESID 90 (D): N 117.057 117.057 117.069 -0.012 RESID 90 (D): C 174.938 174.938 176.083 -1.145 RESID 90 (D): CA 54.722 54.722 54.575 0.147 RESID 90 (D): CB 42.585 42.585 41.749 0.835 RESID 90 (D): H 7.613 7.613 7.870 -0.257 RESID 91 (G): N 104.457 104.457 105.901 -1.444 RESID 91 (G): C 172.136 172.136 173.643 -1.507 RESID 91 (G): CA 44.478 44.478 45.217 -0.739 RESID 91 (G): H 8.078 8.078 8.118 -0.040 RESID 92 (F): N 117.903 117.903 120.089 -2.186 RESID 92 (F): C 173.925 173.925 174.468 -0.543 RESID 92 (F): CA 56.773 56.773 56.559 0.214 RESID 92 (F): CB 42.583 42.583 40.772 1.811 RESID 92 (F): H 7.038 7.038 7.742 -0.704 RESID 93 (Q): N 123.497 123.497 124.145 -0.648 RESID 93 (Q): C 173.550 173.550 173.862 -0.312 RESID 93 (Q): CA 53.751 53.751 54.126 -0.374 RESID 93 (Q): CB 33.893 33.893 32.989 0.905 RESID 93 (Q): H 8.716 8.716 8.567 0.149 RESID 94 (V): N 130.740 130.740 129.117 1.623 RESID 94 (V): C 176.502 176.502 175.142 1.360 RESID 94 (V): CA 61.531 61.531 61.341 0.190 RESID 94 (V): CB 32.147 32.147 32.856 -0.709 RESID 94 (V): H 9.180 9.180 8.695 0.485 RESID 95 (D): N 128.925 128.925 128.254 0.671 RESID 95 (D): C 175.655 175.655 175.670 -0.015 RESID 95 (D): CA 54.302 54.302 54.565 -0.263 RESID 95 (D): CB 40.101 40.101 41.743 -1.642 RESID 95 (D): H 8.397 8.397 8.261 0.136 RESID 96 (N): N 126.934 126.934 124.626 2.308 RESID 96 (N): C 176.193 176.193 174.796 1.397 RESID 96 (N): CA 51.702 51.702 52.648 -0.946 RESID 96 (N): CB 38.784 38.784 39.535 -0.751 RESID 96 (N): H 8.367 8.367 8.722 -0.355 RESID 97 (S): N 117.606 117.606 114.424 3.182 RESID 97 (S): C 176.522 176.522 174.342 2.180 RESID 97 (S): CA 58.237 58.237 57.176 1.061 RESID 97 (S): CB 63.473 63.473 64.823 -1.350 RESID 97 (S): H 8.645 8.645 8.753 -0.108 RESID 98 (T): N 115.391 115.391 116.187 -0.796 RESID 98 (T): C 175.591 175.591 175.092 0.499 RESID 98 (T): CA 61.477 61.477 61.910 -0.433 RESID 98 (T): CB 68.670 68.670 68.902 -0.232 RESID 98 (T): H 8.722 8.722 8.789 -0.067 RESID 99 (D): N 120.196 120.196 121.665 -1.469 RESID 99 (D): C 176.485 176.485 177.240 -0.755 RESID 99 (D): CA 54.177 54.177 55.520 -1.343 RESID 99 (D): CB 42.256 42.256 41.308 0.948 RESID 99 (D): H 8.326 8.326 8.221 0.105 RESID 100 (N): N 118.377 118.377 118.633 -0.256 RESID 100 (N): C 176.916 176.916 176.584 0.332 RESID 100 (N): CA 52.768 52.768 54.497 -1.729 RESID 100 (N): CB 37.948 37.948 39.058 -1.110 RESID 100 (N): H 7.905 7.905 8.003 -0.098 RESID 101 (G): N 110.470 110.470 104.644 5.826 RESID 101 (G): C 173.824 173.824 174.889 -1.065 RESID 101 (G): CA 45.458 45.458 45.331 0.127 RESID 101 (G): H 8.450 8.450 8.630 -0.180 RESID 102 (N): N 121.816 121.816 119.318 2.498 RESID 102 (N): C 174.402 174.402 174.951 -0.549 RESID 102 (N): CA 51.446 51.446 52.246 -0.800 RESID 102 (N): CB 40.494 40.494 38.849 1.645 RESID 102 (N): H 8.707 8.707 8.450 0.257 RESID 103 (G): N 108.784 108.784 107.266 1.518 RESID 103 (G): C 174.814 174.814 173.809 1.005 RESID 103 (G): CA 47.206 47.206 45.721 1.486 RESID 103 (G): H 7.977 7.977 7.888 0.089 RESID 104 (G): N 114.736 114.736 113.065 1.671 RESID 104 (G): C 174.470 174.470 174.648 -0.178 RESID 104 (G): CA 45.274 45.274 44.483 0.790 RESID 104 (G): H 8.589 8.589 8.016 0.573 RESID 105 (N): N 120.001 120.001 120.662 -0.661 RESID 105 (N): C 171.914 171.914 173.244 -1.330 RESID 105 (N): CA 52.052 52.052 53.014 -0.962 RESID 105 (N): CB 36.579 36.579 39.681 -3.102 RESID 105 (N): H 7.561 7.561 8.027 -0.466 RESID 106 (L): N 122.396 122.396 122.974 -0.578 RESID 106 (L): C 175.196 175.196 175.016 0.180 RESID 106 (L): CA 52.957 52.957 53.160 -0.202 RESID 106 (L): CB 41.741 41.741 42.834 -1.093 RESID 106 (L): H 7.775 7.775 7.676 0.099 RESID 107 (Y): N 123.722 123.722 126.705 -2.983 RESID 107 (Y): C 175.955 175.955 175.925 0.030 RESID 107 (Y): CA 55.879 55.879 57.282 -1.403 RESID 107 (Y): CB 39.562 39.562 39.032 0.530 RESID 107 (Y): H 9.210 9.210 9.116 0.094 RESID 108 (V): N 121.472 121.472 123.548 -2.076 RESID 108 (V): C 177.065 177.065 175.135 1.930 RESID 108 (V): CA 60.035 60.035 60.635 -0.600 RESID 108 (V): CB 32.041 32.041 33.002 -0.961 RESID 108 (V): H 8.991 8.991 8.735 0.256 RESID 109 (Y): N 129.064 129.064 127.463 1.601 RESID 109 (Y): CA 57.187 57.187 56.374 0.813 RESID 109 (Y): CB 37.223 37.223 38.615 -1.392 RESID 109 (Y): H 9.242 9.242 8.230 1.012 RESID 110 (P): C 176.067 176.067 177.129 -1.062 RESID 111 (N): N 112.749 112.749 114.597 -1.848 RESID 111 (N): C 175.296 175.296 175.142 0.154 RESID 111 (N): CA 52.972 52.972 54.088 -1.116 RESID 111 (N): CB 36.505 36.505 38.033 -1.528 RESID 111 (N): H 8.031 8.031 8.440 -0.409 RESID 112 (A): N 124.990 124.990 122.733 2.257 RESID 112 (A): C 178.295 178.295 177.129 1.166 RESID 112 (A): CA 52.211 52.211 51.921 0.290 RESID 112 (A): CB 18.690 18.690 19.593 -0.903 RESID 112 (A): H 7.678 7.678 7.564 0.114 RESID 113 (T): N 116.898 116.898 116.642 0.256 RESID 113 (T): C 175.601 175.601 176.180 -0.579 RESID 113 (T): CA 63.391 63.391 63.133 0.258 RESID 113 (T): CB 69.220 69.220 69.790 -0.570 RESID 113 (T): H 8.530 8.530 8.157 0.373 RESID 114 (T): N 122.908 122.908 119.295 3.613 RESID 114 (T): C 175.178 175.178 176.779 -1.601 RESID 114 (T): CA 63.941 63.941 64.927 -0.986 RESID 114 (T): CB 68.628 68.628 68.435 0.193 RESID 114 (T): H 8.530 8.530 8.451 0.079 RESID 115 (G): N 114.662 114.662 109.454 5.208 RESID 115 (G): C 175.853 175.853 176.246 -0.393 RESID 115 (G): CA 45.060 45.060 46.523 -1.463 RESID 115 (G): H 8.822 8.822 8.389 0.433 RESID 116 (S): N 118.029 118.029 118.227 -0.198 RESID 116 (S): C 176.740 176.740 177.123 -0.383 RESID 116 (S): CA 61.370 61.370 60.716 0.654 RESID 116 (S): CB 62.652 62.652 63.346 -0.694 RESID 116 (S): H 8.138 8.138 8.124 0.014 RESID 117 (A): N 124.981 124.981 124.694 0.287 RESID 117 (A): C 178.629 178.629 179.758 -1.129 RESID 117 (A): CA 54.730 54.730 55.157 -0.427 RESID 117 (A): CB 17.293 17.293 18.197 -0.904 RESID 117 (A): H 8.787 8.787 8.237 0.550 RESID 118 (D): N 115.338 115.338 116.392 -1.054 RESID 118 (D): C 176.339 176.339 177.097 -0.758 RESID 118 (D): CA 55.247 55.247 56.199 -0.952 RESID 118 (D): CB 40.254 40.254 40.703 -0.449 RESID 118 (D): H 7.937 7.937 8.198 -0.261 RESID 119 (S): N 115.239 115.239 113.751 1.488 RESID 119 (S): C 173.992 173.992 174.219 -0.227 RESID 119 (S): CA 57.490 57.490 57.416 0.074 RESID 119 (S): CB 64.406 64.406 63.455 0.951 RESID 119 (S): H 7.831 7.831 7.836 -0.005 RESID 120 (V): N 124.259 124.259 124.487 -0.228 RESID 120 (V): C 175.395 175.395 176.208 -0.813 RESID 120 (V): CA 62.132 62.132 63.800 -1.668 RESID 120 (V): CB 31.292 31.292 32.271 -0.979 RESID 120 (V): H 7.360 7.360 7.373 -0.013 RESID 121 (R): N 129.213 129.213 125.830 3.383 RESID 121 (R): C 174.280 174.280 173.990 0.290 RESID 121 (R): CA 55.023 55.023 52.922 2.100 RESID 121 (R): CB 33.303 33.303 34.212 -0.909 RESID 121 (R): H 9.752 9.752 9.177 0.575 RESID 122 (C): N 119.036 119.036 123.257 -4.221 RESID 122 (C): C 174.282 174.282 173.442 0.840 RESID 122 (C): CA 54.809 54.809 57.103 -2.294 RESID 122 (C): CB 46.263 46.263 27.898 18.365 RESID 122 (C): H 8.568 8.568 8.798 -0.230 RESID 123 (R): N 124.532 124.532 130.016 -5.484 RESID 123 (R): C 175.100 175.100 174.246 0.854 RESID 123 (R): CA 55.158 55.158 55.121 0.037 RESID 123 (R): CB 30.910 30.910 30.739 0.171 RESID 123 (R): H 9.099 9.099 8.596 0.503 RESID 124 (L): N 132.168 132.168 128.698 3.470 RESID 124 (L): C 173.758 173.758 174.428 -0.670 RESID 124 (L): H 10.076 10.076 9.021 1.055 RESID 125 (R): N 128.271 128.271 129.312 -1.041 RESID 125 (R): C 175.505 175.505 174.682 0.823 RESID 125 (R): CA 53.601 53.601 54.828 -1.227 RESID 125 (R): CB 30.799 30.799 30.849 -0.050 RESID 125 (R): H 9.086 9.086 8.536 0.550 RESID 126 (M): N 108.020 108.020 128.727 -20.707 RESID 126 (M): C 174.911 174.911 173.800 1.111 RESID 126 (M): CA 54.118 54.118 54.549 -0.431 RESID 126 (M): CB 33.459 33.459 34.457 -0.998 RESID 126 (M): H 9.003 9.003 9.000 0.003 RESID 127 (C): N 126.794 126.794 127.057 -0.263 RESID 127 (C): CA 52.185 52.185 55.668 -3.483 RESID 127 (C): CB 46.262 46.262 26.033 20.229 RESID 127 (C): H 8.849 8.849 8.747 0.102 RESID 128 (P): C 174.880 174.880 175.292 -0.412 RESID 129 (W): N 118.064 118.064 121.179 -3.115 RESID 129 (W): C 173.252 173.252 175.816 -2.564 RESID 129 (W): CA 55.336 55.336 55.821 -0.485 RESID 129 (W): CB 32.046 32.046 33.411 -1.365 RESID 129 (W): H 7.775 7.775 8.754 -0.979 RESID 130 (T): N 112.900 112.900 112.553 0.347 RESID 130 (T): C 172.690 172.690 173.668 -0.978 RESID 130 (T): CA 58.923 58.923 60.135 -1.212 RESID 130 (T): CB 69.380 69.380 71.198 -1.818 RESID 130 (T): H 8.810 8.810 8.912 -0.102 RESID 131 (S): N 122.448 122.448 116.679 5.769 RESID 131 (S): C 174.399 174.399 174.029 0.370 RESID 131 (S): CA 58.582 58.582 58.134 0.448 RESID 131 (S): CB 63.356 63.356 63.839 -0.483 RESID 131 (S): H 8.898 8.898 8.775 0.123 RESID 132 (N): N 124.196 124.196 122.410 1.786 RESID 132 (N): C 175.577 175.577 175.953 -0.376 RESID 132 (N): CA 52.167 52.167 51.880 0.287 RESID 132 (N): CB 38.071 38.071 38.747 -0.676 RESID 132 (N): H 8.785 8.785 7.566 1.219 RESID 133 (S): N 120.691 120.691 122.410 -1.719 RESID 133 (S): C 174.574 174.574 175.386 -0.812 RESID 133 (S): CA 59.820 59.820 59.889 -0.069 RESID 133 (S): CB 62.342 62.342 62.924 -0.582 RESID 133 (S): H 8.580 8.580 8.685 -0.105 RESID 134 (K): N 119.450 119.450 120.309 -0.859 RESID 134 (K): C 176.698 176.698 176.855 -0.157 RESID 134 (K): CA 55.687 55.687 57.075 -1.388 RESID 134 (K): CB 31.360 31.360 32.568 -1.208 RESID 134 (K): H 7.904 7.904 7.939 -0.035 RESID 135 (M): N 121.695 121.695 119.047 2.648 RESID 135 (M): C 175.354 175.354 176.394 -1.040 RESID 135 (M): CA 55.498 55.498 55.744 -0.246 RESID 135 (M): CB 33.295 33.295 33.505 -0.210 RESID 135 (M): H 7.343 7.343 7.598 -0.255 RESID 136 (T): N 114.220 114.220 112.976 1.244 RESID 136 (T): C 173.806 173.806 173.184 0.622 RESID 136 (T): CA 61.228 61.228 61.132 0.096 RESID 136 (T): CB 69.201 69.201 69.392 -0.192 RESID 136 (T): H 8.633 8.633 8.694 -0.061 RESID 137 (A): N 125.205 125.205 122.354 2.851 RESID 137 (A): C 173.600 173.600 174.600 -1.000 RESID 137 (A): CA 49.842 49.842 50.336 -0.494 RESID 137 (A): CB 19.128 19.128 20.109 -0.981 RESID 137 (A): H 7.637 7.637 7.443 0.194 RESID 138 (P): C 175.117 175.117 176.084 -0.967 RESID 139 (D): N 121.528 121.528 122.580 -1.052 RESID 139 (D): C 174.966 174.966 177.063 -2.097 RESID 139 (D): CA 51.577 51.577 52.017 -0.440 RESID 139 (D): CB 40.743 40.743 41.591 -0.848 RESID 139 (D): H 7.299 7.299 8.098 -0.799 RESID 140 (E): N 118.631 118.631 119.914 -1.283 RESID 140 (E): C 178.914 178.914 178.443 0.471 RESID 140 (E): CA 59.806 59.806 60.633 -0.827 RESID 140 (E): CB 28.518 28.518 29.660 -1.142 RESID 140 (E): H 8.524 8.524 8.677 -0.153 RESID 141 (E): N 119.900 119.900 119.099 0.801 RESID 141 (E): C 178.162 178.162 179.004 -0.842 RESID 141 (E): CA 58.649 58.649 59.371 -0.722 RESID 141 (E): CB 28.407 28.407 29.290 -0.883 RESID 141 (E): H 8.116 8.116 8.478 -0.362 RESID 142 (M): N 121.303 121.303 118.774 2.529 RESID 142 (M): C 178.689 178.689 178.922 -0.233 RESID 142 (M): CA 59.370 59.370 59.447 -0.077 RESID 142 (M): CB 33.252 33.252 32.787 0.465 RESID 142 (M): H 7.989 7.989 8.960 -0.971 RESID 143 (L): N 117.901 117.901 119.858 -1.957 RESID 143 (L): C 180.619 180.619 178.538 2.081 RESID 143 (L): CA 57.813 57.813 57.704 0.109 RESID 143 (L): CB 40.269 40.269 41.322 -1.053 RESID 143 (L): H 8.485 8.485 8.490 -0.005 RESID 144 (R): N 120.175 120.175 117.541 2.634 RESID 144 (R): C 180.648 180.648 178.891 1.757 RESID 144 (R): CA 59.250 59.250 59.744 -0.494 RESID 144 (R): CB 28.925 28.925 30.215 -1.290 RESID 144 (R): H 7.900 7.900 8.242 -0.342 RESID 145 (K): N 119.936 119.936 119.136 0.800 RESID 145 (K): C 178.813 178.813 179.072 -0.259 RESID 145 (K): CA 58.624 58.624 59.256 -0.632 RESID 145 (K): CB 32.063 32.063 32.486 -0.423 RESID 145 (K): H 7.850 7.850 8.073 -0.223 RESID 146 (M): N 115.986 115.986 116.974 -0.988 RESID 146 (M): C 176.094 176.094 176.431 -0.337 RESID 146 (M): CA 55.267 55.267 55.883 -0.616 RESID 146 (M): CB 32.898 32.898 32.683 0.215 RESID 146 (M): H 7.776 7.776 8.352 -0.576 RESID 147 (S): N 119.679 119.679 116.601 3.078 RESID 147 (S): C 175.114 175.114 176.250 -1.136 RESID 147 (S): CA 62.736 62.736 62.169 0.567 RESID 147 (S): CB 62.105 62.105 63.026 -0.921 RESID 147 (S): H 7.430 7.430 7.817 -0.387 RESID 148 (E): N 117.968 117.968 121.674 -3.706 RESID 148 (E): C 179.313 179.313 177.993 1.320 RESID 148 (E): CA 59.075 59.075 58.777 0.298 RESID 148 (E): CB 29.538 29.538 29.299 0.239 RESID 148 (E): H 9.216 9.216 8.156 1.060 RESID 149 (V): N 115.349 115.349 118.688 -3.339 RESID 149 (V): C 176.790 176.790 177.710 -0.920 RESID 149 (V): CA 63.864 63.864 64.419 -0.555 RESID 149 (V): H 7.325 7.325 7.516 -0.191 RESID 150 (L): N 119.724 119.724 120.783 -1.059 RESID 150 (L): C 178.010 178.010 177.730 0.280 RESID 150 (L): CA 57.209 57.209 57.346 -0.137 RESID 150 (L): CB 39.426 39.426 41.622 -2.196 RESID 150 (L): H 7.387 7.387 8.544 -1.157 RESID 151 (N): N 112.853 112.853 116.206 -3.353 RESID 151 (N): C 176.682 176.682 174.468 2.214 RESID 151 (N): CA 53.090 53.090 53.308 -0.218 RESID 151 (N): CB 38.296 38.296 38.294 0.002 RESID 151 (N): H 7.593 7.593 7.646 -0.053 RESID 152 (L): N 122.057 122.057 122.099 -0.042 RESID 152 (L): CA 53.453 53.453 52.197 1.256 RESID 152 (L): CB 39.589 39.589 41.691 -2.102 RESID 152 (L): H 7.193 7.193 7.333 -0.140 RESID 153 (P): C 177.670 177.670 175.816 1.854 RESID 154 (N): N 121.894 121.894 119.662 2.232 RESID 154 (N): C 176.786 176.786 175.553 1.233 RESID 154 (N): CA 52.757 52.757 53.078 -0.321 RESID 154 (N): CB 37.829 37.829 39.681 -1.852 RESID 154 (N): H 8.824 8.824 8.497 0.327 RESID 155 (Y): N 124.386 124.386 125.321 -0.935 RESID 155 (Y): C 173.048 173.048 174.249 -1.201 RESID 155 (Y): CA 55.723 55.723 58.369 -2.646 RESID 155 (Y): CB 39.711 39.711 38.048 1.663 RESID 155 (Y): H 8.245 8.245 8.499 -0.254 N HA C CA CB H RESID 3 (S): -1.041 ----- 1.478 0.647 -0.347 0.062 RESID 4 (L): -1.011 ----- -0.647 -0.306 0.573 0.485 RESID 5 (G): 0.592 ----- 0.043 -0.549 ----- 0.193 RESID 6 (C): -8.082 ----- -0.073 -3.195 19.933 -0.107 RESID 7 (Y): -1.060 ----- -0.319 0.715 -1.867 -0.394 RESID 8 (F): 3.290 ----- 0.237 0.023 -1.769 0.218 RESID 9 (K): -2.491 ----- 0.162 -2.695 2.038 0.313 RESID 10 (G): -0.704 ----- -1.237 -0.461 ----- 0.137 RESID 11 (I): -2.930 ----- -0.881 1.361 2.844 -0.396 RESID 12 (N): 0.968 ----- ----- -0.952 -1.116 0.222 RESID 13 (P): ----- ----- -0.323 ----- ----- ----- RESID 14 (T): -5.408 ----- -0.873 -1.890 0.484 0.498 RESID 15 (K): -4.063 ----- 1.329 -1.173 -0.700 -0.178 RESID 16 (V): 3.605 ----- ----- 0.110 -1.727 0.091 RESID 17 (P): ----- ----- 0.268 ----- ----- ----- RESID 18 (S): 2.524 ----- -0.569 -0.703 -0.137 0.540 RESID 19 (S): 2.938 ----- -0.711 -1.403 -0.546 0.171 RESID 20 (D): 2.099 ----- ----- -0.117 0.779 0.504 RESID 21 (P): ----- ----- 2.359 ----- ----- ----- RESID 22 (R): 2.453 ----- 0.818 0.154 -3.347 0.803 RESID 23 (T): 3.380 ----- -1.308 1.228 -2.137 -0.123 RESID 24 (V): 2.447 ----- 0.238 -0.707 -0.746 0.555 RESID 25 (L): -2.762 ----- -1.043 -1.083 1.587 0.487 RESID 26 (K): -4.590 ----- 0.601 -1.193 1.596 0.272 RESID 27 (C): -1.102 ----- -1.595 -6.208 17.925 -0.391 RESID 28 (T): 0.007 ----- -0.360 0.205 -1.108 -0.376 RESID 29 (L): -0.408 ----- ----- -0.817 -3.988 0.556 RESID 30 (P): ----- ----- -1.584 ----- ----- ----- RESID 31 (D): -3.045 ----- 0.180 -1.233 -1.092 -0.194 RESID 32 (V): 6.117 ----- -1.742 -0.803 0.213 -0.708 RESID 33 (K): -1.756 ----- 0.833 -1.013 -1.155 -0.457 RESID 34 (V): -4.888 ----- 0.578 -1.917 -0.679 -1.318 RESID 35 (N): 3.014 ----- -0.934 0.169 -0.733 -0.056 RESID 36 (A): -2.417 ----- 0.936 ----- ----- -0.972 RESID 37 (S): 3.681 ----- 0.480 -0.237 -0.470 0.096 RESID 38 (W): 3.490 ----- -2.119 -0.671 -5.365 0.079 RESID 39 (T): 0.997 ----- 0.626 -0.801 0.559 -0.002 RESID 40 (L): -0.264 ----- -2.455 ----- ----- 0.794 RESID 41 (E): 1.824 ----- -0.998 -1.463 -0.798 0.172 RESID 42 (W): 4.586 ----- -1.621 -1.530 -1.619 0.430 RESID 43 (V): 3.980 ----- 0.585 1.067 -2.838 -0.164 RESID 44 (V): 3.276 ----- 0.445 0.069 -3.621 -0.111 RESID 45 (V): -4.104 ----- 2.932 1.189 -0.866 -0.925 RESID 46 (N): -1.931 ----- -0.671 -0.656 -2.546 0.874 RESID 47 (L): 0.374 ----- -0.820 -1.603 -0.723 -0.753 RESID 48 (H): 0.892 ----- -2.238 -1.759 -0.647 -0.190 RESID 49 (T): -3.597 ----- -0.545 -2.393 -3.407 -0.775 RESID 50 (S): -1.060 ----- -0.382 -1.956 0.096 -0.371 RESID 51 (V): 1.459 ----- 0.527 0.163 -1.036 0.219 RESID 52 (D): 6.226 ----- -1.153 2.452 -0.937 0.685 RESID 53 (V): 0.159 ----- 1.282 -0.071 -0.180 -0.255 RESID 54 (T): -3.051 ----- -0.119 -1.329 -1.346 0.708 RESID 55 (S): -0.063 ----- -0.615 -0.228 -0.450 0.386 RESID 56 (Y): -1.297 ----- -0.769 1.886 -0.521 -0.563 RESID 57 (Y): 0.625 ----- 0.759 -1.679 -2.070 0.060 RESID 58 (E): -6.457 ----- 1.339 -0.220 0.052 -1.194 RESID 59 (S): -3.732 ----- -1.001 -0.227 1.994 0.070 RESID 60 (S): 6.025 ----- ----- 1.045 0.357 1.024 RESID 61 (P): ----- ----- -0.682 ----- ----- ----- RESID 62 (N): -4.122 ----- 0.574 -1.639 0.043 -0.096 RESID 63 (S): 0.175 ----- -0.594 -0.096 -0.429 -0.651 RESID 64 (E): 4.688 ----- ----- 0.043 -3.471 0.805 RESID 65 (P): ----- ----- -0.324 ----- ----- ----- RESID 66 (R): 1.161 ----- -0.105 -0.298 -2.672 -0.627 RESID 67 (F): 2.932 ----- -0.481 -0.209 -0.501 0.237 RESID 68 (L): -2.078 ----- 0.447 -0.840 0.948 -0.003 RESID 69 (R): -0.951 ----- -0.808 0.657 -2.887 -0.588 RESID 70 (A): 2.101 ----- 0.932 -0.247 -2.562 0.083 RESID 71 (I): -2.715 ----- -0.055 -0.829 -0.003 0.105 RESID 72 (L): -2.991 ----- -0.690 1.085 -1.621 -0.322 RESID 73 (N): -1.151 ----- -1.893 -1.945 -2.238 -0.494 RESID 74 (F): 4.223 ----- 0.872 0.740 0.308 -0.446 RESID 75 (T): -4.440 ----- ----- ----- ----- -0.162 RESID 76 (P): ----- ----- -0.028 ----- ----- ----- RESID 77 (M): 7.066 ----- 0.734 -0.017 -1.838 0.090 RESID 78 (H): 4.699 ----- 0.683 -0.016 0.694 0.706 RESID 80 (L): ----- ----- 1.311 ----- ----- ----- RESID 81 (R): -1.530 ----- 0.224 ----- ----- 0.093 RESID 82 (T): -2.370 ----- 0.197 0.185 ----- -0.494 RESID 83 (K): -1.207 ----- -0.277 -0.959 -0.884 0.316 RESID 84 (N): -5.757 ----- 1.696 -0.400 1.137 -0.618 RESID 85 (L): -0.094 ----- 0.178 0.305 -3.188 0.412 RESID 86 (L): 0.672 ----- -0.518 -0.176 0.359 -0.274 RESID 87 (K): -0.265 ----- 1.204 -0.052 1.204 0.617 RESID 88 (V): 3.944 ----- 3.081 0.237 -1.833 -0.697 RESID 89 (K): 1.720 ----- 0.494 -3.794 -1.253 0.026 RESID 90 (D): -0.012 ----- -1.145 0.147 0.835 -0.257 RESID 91 (G): -1.444 ----- -1.507 -0.739 ----- -0.040 RESID 92 (F): -2.186 ----- -0.543 0.214 1.811 -0.704 RESID 93 (Q): -0.648 ----- -0.312 -0.374 0.905 0.149 RESID 94 (V): 1.623 ----- 1.360 0.190 -0.709 0.485 RESID 95 (D): 0.671 ----- -0.015 -0.263 -1.642 0.136 RESID 96 (N): 2.308 ----- 1.397 -0.946 -0.751 -0.355 RESID 97 (S): 3.182 ----- 2.180 1.061 -1.350 -0.108 RESID 98 (T): -0.796 ----- 0.499 -0.433 -0.232 -0.067 RESID 99 (D): -1.469 ----- -0.755 -1.343 0.948 0.105 RESID 100 (N): -0.256 ----- 0.332 -1.729 -1.110 -0.098 RESID 101 (G): 5.826 ----- -1.065 0.127 ----- -0.180 RESID 102 (N): 2.498 ----- -0.549 -0.800 1.645 0.257 RESID 103 (G): 1.518 ----- 1.005 1.486 ----- 0.089 RESID 104 (G): 1.671 ----- -0.178 0.790 ----- 0.573 RESID 105 (N): -0.661 ----- -1.330 -0.962 -3.102 -0.466 RESID 106 (L): -0.578 ----- 0.180 -0.202 -1.093 0.099 RESID 107 (Y): -2.983 ----- 0.030 -1.403 0.530 0.094 RESID 108 (V): -2.076 ----- 1.930 -0.600 -0.961 0.256 RESID 109 (Y): 1.601 ----- ----- 0.813 -1.392 1.012 RESID 110 (P): ----- ----- -1.062 ----- ----- ----- RESID 111 (N): -1.848 ----- 0.154 -1.116 -1.528 -0.409 RESID 112 (A): 2.257 ----- 1.166 0.290 -0.903 0.114 RESID 113 (T): 0.256 ----- -0.579 0.258 -0.570 0.373 RESID 114 (T): 3.613 ----- -1.601 -0.986 0.193 0.079 RESID 115 (G): 5.208 ----- -0.393 -1.463 ----- 0.433 RESID 116 (S): -0.198 ----- -0.383 0.654 -0.694 0.014 RESID 117 (A): 0.287 ----- -1.129 -0.427 -0.904 0.550 RESID 118 (D): -1.054 ----- -0.758 -0.952 -0.449 -0.261 RESID 119 (S): 1.488 ----- -0.227 0.074 0.951 -0.005 RESID 120 (V): -0.228 ----- -0.813 -1.668 -0.979 -0.013 RESID 121 (R): 3.383 ----- 0.290 2.100 -0.909 0.575 RESID 122 (C): -4.221 ----- 0.840 -2.294 18.365 -0.230 RESID 123 (R): -5.484 ----- 0.854 0.037 0.171 0.503 RESID 124 (L): 3.470 ----- -0.670 ----- ----- 1.055 RESID 125 (R): -1.041 ----- 0.823 -1.227 -0.050 0.550 RESID 126 (M): -20.707 ----- 1.111 -0.431 -0.998 0.003 RESID 127 (C): -0.263 ----- ----- -3.483 20.229 0.102 RESID 128 (P): ----- ----- -0.412 ----- ----- ----- RESID 129 (W): -3.115 ----- -2.564 -0.485 -1.365 -0.979 RESID 130 (T): 0.347 ----- -0.978 -1.212 -1.818 -0.102 RESID 131 (S): 5.769 ----- 0.370 0.448 -0.483 0.123 RESID 132 (N): 1.786 ----- -0.376 0.287 -0.676 1.219 RESID 133 (S): -1.719 ----- -0.812 -0.069 -0.582 -0.105 RESID 134 (K): -0.859 ----- -0.157 -1.388 -1.208 -0.035 RESID 135 (M): 2.648 ----- -1.040 -0.246 -0.210 -0.255 RESID 136 (T): 1.244 ----- 0.622 0.096 -0.192 -0.061 RESID 137 (A): 2.851 ----- -1.000 -0.494 -0.981 0.194 RESID 138 (P): ----- ----- -0.967 ----- ----- ----- RESID 139 (D): -1.052 ----- -2.097 -0.440 -0.848 -0.799 RESID 140 (E): -1.283 ----- 0.471 -0.827 -1.142 -0.153 RESID 141 (E): 0.801 ----- -0.842 -0.722 -0.883 -0.362 RESID 142 (M): 2.529 ----- -0.233 -0.077 0.465 -0.971 RESID 143 (L): -1.957 ----- 2.081 0.109 -1.053 -0.005 RESID 144 (R): 2.634 ----- 1.757 -0.494 -1.290 -0.342 RESID 145 (K): 0.800 ----- -0.259 -0.632 -0.423 -0.223 RESID 146 (M): -0.988 ----- -0.337 -0.616 0.215 -0.576 RESID 147 (S): 3.078 ----- -1.136 0.567 -0.921 -0.387 RESID 148 (E): -3.706 ----- 1.320 0.298 0.239 1.060 RESID 149 (V): -3.339 ----- -0.920 -0.555 ----- -0.191 RESID 150 (L): -1.059 ----- 0.280 -0.137 -2.196 -1.157 RESID 151 (N): -3.353 ----- 2.214 -0.218 0.002 -0.053 RESID 152 (L): -0.042 ----- ----- 1.256 -2.102 -0.140 RESID 153 (P): ----- ----- 1.854 ----- ----- ----- RESID 154 (N): 2.232 ----- 1.233 -0.321 -1.852 0.327 RESID 155 (Y): -0.935 ----- -1.201 -2.646 1.663 -0.254 DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 141 Average Difference: 0.019 +/- 3.388 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: 1.079 ppm Count: 143 Average Difference: 0.059 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 136 Average Difference: 0.484 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 3.727 ppm Count: 127 Average Difference: 0.134 +/- 3.740 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 141 Average Difference: 0.009 +/- 0.486 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 119.759 2.832 RESID 2 (H): C 174.514 174.514 174.552 -0.038 RESID 2 (H): CA 54.301 54.301 54.838 -0.537 RESID 2 (H): CB 28.454 28.454 32.268 -3.814 RESID 2 (H): H 8.695 8.695 8.916 -0.221 RESID 3 (S): N 120.223 120.223 119.184 1.039 RESID 3 (S): C 175.623 175.623 175.029 0.594 RESID 3 (S): CA 58.703 58.703 58.684 0.020 RESID 3 (S): CB 63.275 63.275 63.784 -0.509 RESID 3 (S): H 8.797 8.797 9.088 -0.291 RESID 4 (L): N 126.300 126.300 127.199 -0.899 RESID 4 (L): C 175.677 175.677 176.370 -0.693 RESID 4 (L): CA 53.049 53.049 53.663 -0.614 RESID 4 (L): CB 41.607 41.607 41.529 0.078 RESID 4 (L): H 8.332 8.332 8.627 -0.295 RESID 5 (G): N 108.289 108.289 107.044 1.245 RESID 5 (G): C 171.743 171.743 171.953 -0.210 RESID 5 (G): CA 43.650 43.650 44.193 -0.543 RESID 5 (G): H 7.737 7.737 7.591 0.146 RESID 6 (C): N 112.366 112.366 119.346 -6.980 RESID 6 (C): C 172.715 172.715 173.942 -1.227 RESID 6 (C): CA 54.724 54.724 57.845 -3.121 RESID 6 (C): CB 48.588 48.588 29.983 18.605 RESID 6 (C): H 7.688 7.688 7.992 -0.304 RESID 7 (Y): N 122.399 122.399 120.165 2.234 RESID 7 (Y): C 174.024 174.024 174.437 -0.413 RESID 7 (Y): CA 56.653 56.653 56.096 0.557 RESID 7 (Y): CB 39.522 39.522 41.551 -2.029 RESID 7 (Y): H 8.733 8.733 9.049 -0.316 RESID 8 (F): N 123.806 123.806 122.264 1.542 RESID 8 (F): C 175.708 175.708 175.653 0.055 RESID 8 (F): CA 56.708 56.708 56.792 -0.084 RESID 8 (F): CB 39.575 39.575 40.871 -1.296 RESID 8 (F): H 9.088 9.088 9.001 0.087 RESID 9 (K): N 121.663 121.663 123.371 -1.708 RESID 9 (K): C 176.024 176.024 175.554 0.470 RESID 9 (K): CA 51.389 51.389 53.920 -2.531 RESID 9 (K): CB 37.561 37.561 36.856 0.705 RESID 9 (K): H 9.284 9.284 9.172 0.112 RESID 10 (G): N 109.739 109.739 108.205 1.534 RESID 10 (G): C 172.722 172.722 173.526 -0.804 RESID 10 (G): CA 44.202 44.202 43.898 0.304 RESID 10 (G): H 8.755 8.755 8.686 0.069 RESID 11 (I): N 122.761 122.761 124.057 -1.296 RESID 11 (I): C 174.106 174.106 174.791 -0.685 RESID 11 (I): CA 60.112 60.112 60.215 -0.103 RESID 11 (I): CB 42.745 42.745 41.570 1.175 RESID 11 (I): H 8.212 8.212 8.815 -0.603 RESID 12 (N): N 127.675 127.675 126.652 1.023 RESID 12 (N): CA 49.739 49.739 50.332 -0.593 RESID 12 (N): CB 37.585 37.585 38.419 -0.834 RESID 12 (N): H 9.050 9.050 8.769 0.281 RESID 13 (P): C 176.450 176.450 176.481 -0.031 RESID 14 (T): N 115.695 115.695 118.217 -2.522 RESID 14 (T): C 173.172 173.172 173.777 -0.605 RESID 14 (T): CA 59.908 59.908 62.017 -2.110 RESID 14 (T): CB 70.727 70.727 71.046 -0.319 RESID 14 (T): H 9.320 9.320 8.416 0.904 RESID 15 (K): N 123.952 123.952 128.353 -4.401 RESID 15 (K): C 177.147 177.147 175.601 1.546 RESID 15 (K): CA 55.686 55.686 55.760 -0.074 RESID 15 (K): CB 31.964 31.964 33.373 -1.409 RESID 15 (K): H 8.534 8.534 8.675 -0.141 RESID 16 (V): N 129.976 129.976 127.775 2.201 RESID 16 (V): CA 58.944 58.944 58.647 0.297 RESID 16 (V): CB 32.014 32.014 34.385 -2.371 RESID 16 (V): H 8.836 8.836 8.823 0.013 RESID 17 (P): C 176.397 176.397 176.000 0.397 RESID 18 (S): N 117.885 117.885 115.389 2.496 RESID 18 (S): C 174.516 174.516 175.115 -0.599 RESID 18 (S): CA 56.695 56.695 57.243 -0.548 RESID 18 (S): CB 64.232 64.232 64.427 -0.195 RESID 18 (S): H 8.303 8.303 7.885 0.418 RESID 19 (S): N 120.346 120.346 118.103 2.243 RESID 19 (S): C 173.829 173.829 174.860 -1.031 RESID 19 (S): CA 58.080 58.080 59.438 -1.358 RESID 19 (S): CB 62.659 62.659 63.170 -0.512 RESID 19 (S): H 8.679 8.679 8.559 0.120 RESID 20 (D): N 126.377 126.377 124.201 2.176 RESID 20 (D): CA 52.384 52.384 52.644 -0.260 RESID 20 (D): CB 41.535 41.535 40.834 0.701 RESID 20 (D): H 8.247 8.247 7.657 0.590 RESID 21 (P): C 177.616 177.616 175.127 2.489 RESID 22 (R): N 119.127 119.127 116.465 2.662 RESID 22 (R): C 175.307 175.307 174.084 1.223 RESID 22 (R): CA 55.414 55.414 55.483 -0.069 RESID 22 (R): CB 28.805 28.805 31.659 -2.854 RESID 22 (R): H 8.692 8.692 7.951 0.741 RESID 23 (T): N 120.270 120.270 111.756 8.514 RESID 23 (T): C 172.509 172.509 173.544 -1.035 RESID 23 (T): CA 63.089 63.089 59.411 3.678 RESID 23 (T): CB 69.254 69.254 71.879 -2.625 RESID 23 (T): H 8.265 8.265 8.348 -0.083 RESID 24 (V): N 129.461 129.461 122.375 7.086 RESID 24 (V): C 174.663 174.663 174.653 0.010 RESID 24 (V): CA 60.984 60.984 61.069 -0.085 RESID 24 (V): CB 31.604 31.604 33.413 -1.809 RESID 24 (V): H 8.992 8.992 8.468 0.524 RESID 25 (L): N 126.449 126.449 129.213 -2.764 RESID 25 (L): C 174.669 174.669 175.854 -1.185 RESID 25 (L): CA 52.247 52.247 53.333 -1.086 RESID 25 (L): CB 44.162 44.162 42.207 1.955 RESID 25 (L): H 9.281 9.281 8.784 0.497 RESID 26 (K): N 120.574 120.574 123.418 -2.844 RESID 26 (K): C 175.637 175.637 175.276 0.361 RESID 26 (K): CA 53.665 53.665 55.303 -1.638 RESID 26 (K): CB 36.820 36.820 34.456 2.364 RESID 26 (K): H 8.832 8.832 8.744 0.088 RESID 27 (C): N 126.079 126.079 126.920 -0.841 RESID 27 (C): C 172.527 172.527 173.923 -1.396 RESID 27 (C): CA 52.428 52.428 57.523 -5.095 RESID 27 (C): CB 44.628 44.628 25.816 18.812 RESID 27 (C): H 8.709 8.709 8.938 -0.229 RESID 28 (T): N 122.887 122.887 122.240 0.647 RESID 28 (T): C 172.844 172.844 173.608 -0.764 RESID 28 (T): CA 64.228 64.228 63.693 0.535 RESID 28 (T): CB 68.222 68.222 69.325 -1.103 RESID 28 (T): H 8.086 8.086 8.428 -0.342 RESID 29 (L): N 127.761 127.761 128.881 -1.120 RESID 29 (L): CA 50.361 50.361 51.718 -1.357 RESID 29 (L): CB 39.791 39.791 41.953 -2.162 RESID 29 (L): H 8.452 8.452 8.122 0.330 RESID 30 (P): C 174.451 174.451 175.913 -1.462 RESID 31 (D): N 120.693 120.693 122.580 -1.887 RESID 31 (D): C 175.442 175.442 175.210 0.232 RESID 31 (D): CA 52.922 52.922 53.824 -0.902 RESID 31 (D): CB 38.245 38.245 39.756 -1.511 RESID 31 (D): H 8.380 8.380 8.514 -0.134 RESID 32 (V): N 127.962 127.962 123.633 4.329 RESID 32 (V): C 173.841 173.841 175.535 -1.694 RESID 32 (V): CA 60.968 60.968 61.533 -0.565 RESID 32 (V): CB 33.402 33.402 33.157 0.245 RESID 32 (V): H 7.195 7.195 7.631 -0.436 RESID 33 (K): N 127.967 127.967 129.993 -2.026 RESID 33 (K): C 176.805 176.805 175.902 0.903 RESID 33 (K): CA 54.758 54.758 55.785 -1.027 RESID 33 (K): CB 30.073 30.073 31.289 -1.216 RESID 33 (K): H 8.375 8.375 8.818 -0.443 RESID 34 (V): N 110.772 110.772 116.392 -5.620 RESID 34 (V): C 174.766 174.766 174.019 0.747 RESID 34 (V): CA 56.939 56.939 58.855 -1.916 RESID 34 (V): CB 34.674 34.674 35.667 -0.994 RESID 34 (V): H 6.445 6.445 7.746 -1.301 RESID 35 (N): N 123.757 123.757 120.397 3.360 RESID 35 (N): C 173.218 173.218 173.557 -0.339 RESID 35 (N): CA 53.636 53.636 53.137 0.499 RESID 35 (N): CB 36.128 36.128 35.721 0.407 RESID 35 (N): H 8.723 8.723 8.412 0.311 RESID 36 (A): N 124.355 124.355 124.975 -0.620 RESID 36 (A): C 175.731 175.731 174.742 0.989 RESID 36 (A): H 7.176 7.176 7.941 -0.765 RESID 37 (S): N 116.842 116.842 114.191 2.651 RESID 37 (S): C 173.137 173.137 172.869 0.268 RESID 37 (S): CA 56.592 56.592 55.889 0.703 RESID 37 (S): CB 65.760 65.760 65.589 0.171 RESID 37 (S): H 8.185 8.185 8.012 0.173 RESID 38 (W): N 123.519 123.519 124.766 -1.247 RESID 38 (W): C 174.100 174.100 176.264 -2.164 RESID 38 (W): CA 54.834 54.834 55.542 -0.708 RESID 38 (W): CB 28.594 28.594 33.730 -5.136 RESID 38 (W): H 8.895 8.895 8.885 0.010 RESID 39 (T): N 120.476 120.476 119.733 0.743 RESID 39 (T): C 174.400 174.400 173.785 0.615 RESID 39 (T): CA 61.580 61.580 61.702 -0.122 RESID 39 (T): CB 70.182 70.182 70.344 -0.162 RESID 39 (T): H 9.073 9.073 9.113 -0.040 RESID 40 (L): N 129.561 129.561 127.833 1.728 RESID 40 (L): C 173.008 173.008 175.564 -2.556 RESID 40 (L): H 10.036 10.036 9.119 0.917 RESID 41 (E): N 126.217 126.217 122.839 3.378 RESID 41 (E): C 174.208 174.208 174.969 -0.761 RESID 41 (E): CA 53.151 53.151 54.435 -1.284 RESID 41 (E): CB 31.092 31.092 34.047 -2.955 RESID 41 (E): H 8.504 8.504 8.341 0.163 RESID 42 (W): N 131.942 131.942 127.040 4.902 RESID 42 (W): C 174.332 174.332 175.958 -1.626 RESID 42 (W): CA 55.084 55.084 56.914 -1.830 RESID 42 (W): CB 27.913 27.913 30.552 -2.639 RESID 42 (W): H 9.446 9.446 9.027 0.419 RESID 43 (V): N 127.871 127.871 123.529 4.342 RESID 43 (V): C 175.693 175.693 175.010 0.683 RESID 43 (V): CA 62.219 62.219 61.118 1.101 RESID 43 (V): CB 31.454 31.454 34.779 -3.325 RESID 43 (V): H 9.065 9.065 9.388 -0.323 RESID 44 (V): N 129.882 129.882 126.945 2.937 RESID 44 (V): C 176.740 176.740 176.324 0.416 RESID 44 (V): CA 61.175 61.175 61.311 -0.136 RESID 44 (V): CB 28.485 28.485 31.589 -3.104 RESID 44 (V): H 8.895 8.895 9.058 -0.163 RESID 45 (V): N 125.719 125.719 129.943 -4.224 RESID 45 (V): C 179.320 179.320 176.545 2.775 RESID 45 (V): CA 66.862 66.862 65.896 0.966 RESID 45 (V): CB 31.205 31.205 32.056 -0.851 RESID 45 (V): H 7.462 7.462 8.231 -0.769 RESID 46 (N): N 114.964 114.964 116.924 -1.960 RESID 46 (N): C 175.545 175.545 176.178 -0.633 RESID 46 (N): CA 54.810 54.810 55.470 -0.660 RESID 46 (N): CB 36.077 36.077 38.607 -2.530 RESID 46 (N): H 8.550 8.550 7.738 0.812 RESID 47 (L): N 117.360 117.360 115.880 1.480 RESID 47 (L): C 175.920 175.920 176.347 -0.427 RESID 47 (L): CA 53.266 53.266 54.552 -1.286 RESID 47 (L): CB 41.645 41.645 42.325 -0.680 RESID 47 (L): H 7.023 7.023 7.737 -0.714 RESID 48 (H): N 116.042 116.042 115.353 0.689 RESID 48 (H): C 172.021 172.021 174.110 -2.089 RESID 48 (H): CA 55.594 55.594 57.075 -1.481 RESID 48 (H): CB 26.230 26.230 26.767 -0.537 RESID 48 (H): H 7.581 7.581 7.753 -0.172 RESID 49 (T): N 107.923 107.923 112.456 -4.533 RESID 49 (T): C 171.828 171.828 172.399 -0.571 RESID 49 (T): CA 58.493 58.493 61.360 -2.867 RESID 49 (T): CB 68.152 68.152 71.107 -2.955 RESID 49 (T): H 7.011 7.011 7.996 -0.985 RESID 50 (S): N 114.393 114.393 114.693 -0.300 RESID 50 (S): C 172.904 172.904 172.857 0.047 RESID 50 (S): CA 55.318 55.318 56.892 -1.574 RESID 50 (S): CB 66.748 66.748 66.311 0.437 RESID 50 (S): H 8.066 8.066 8.208 -0.142 RESID 51 (V): N 123.100 123.100 119.637 3.463 RESID 51 (V): C 176.585 176.585 176.083 0.502 RESID 51 (V): CA 63.214 63.214 62.348 0.866 RESID 51 (V): CB 31.351 31.351 32.877 -1.526 RESID 51 (V): H 8.667 8.667 8.602 0.065 RESID 52 (D): N 129.313 129.313 127.225 2.088 RESID 52 (D): C 173.916 173.916 174.767 -0.851 RESID 52 (D): CA 56.742 56.742 53.452 3.290 RESID 52 (D): CB 39.928 39.928 39.097 0.831 RESID 52 (D): H 9.402 9.402 8.576 0.826 RESID 53 (V): N 118.437 118.437 119.968 -1.531 RESID 53 (V): C 175.402 175.402 174.267 1.135 RESID 53 (V): CA 59.768 59.768 61.088 -1.320 RESID 53 (V): CB 34.846 34.846 36.382 -1.536 RESID 53 (V): H 7.080 7.080 7.961 -0.881 RESID 54 (T): N 115.972 115.972 117.603 -1.631 RESID 54 (T): C 174.081 174.081 173.749 0.332 RESID 54 (T): CA 58.682 58.682 59.743 -1.061 RESID 54 (T): CB 70.590 70.590 70.967 -0.377 RESID 54 (T): H 9.682 9.682 9.066 0.616 RESID 55 (S): N 117.493 117.493 119.697 -2.204 RESID 55 (S): C 172.532 172.532 172.821 -0.289 RESID 55 (S): CA 58.440 58.440 56.852 1.588 RESID 55 (S): CB 64.406 64.406 65.014 -0.608 RESID 55 (S): H 9.115 9.115 8.487 0.628 RESID 56 (Y): N 127.570 127.570 126.659 0.911 RESID 56 (Y): C 173.235 173.235 175.376 -2.141 RESID 56 (Y): CA 58.291 58.291 56.129 2.162 RESID 56 (Y): CB 40.634 40.634 40.857 -0.223 RESID 56 (Y): H 8.706 8.706 9.412 -0.706 RESID 57 (Y): N 126.921 126.921 121.007 5.914 RESID 57 (Y): C 175.189 175.189 174.788 0.401 RESID 57 (Y): CA 54.410 54.410 56.433 -2.023 RESID 57 (Y): CB 40.543 40.543 42.678 -2.135 RESID 57 (Y): H 9.160 9.160 9.754 -0.594 RESID 58 (E): N 114.689 114.689 120.612 -5.923 RESID 58 (E): C 176.098 176.098 174.994 1.104 RESID 58 (E): CA 55.321 55.321 55.506 -0.185 RESID 58 (E): CB 33.997 33.997 34.169 -0.172 RESID 58 (E): H 7.814 7.814 8.738 -0.924 RESID 59 (S): N 118.144 118.144 120.423 -2.279 RESID 59 (S): C 172.474 172.474 173.030 -0.556 RESID 59 (S): CA 56.261 56.261 56.522 -0.261 RESID 59 (S): CB 67.299 67.299 64.975 2.325 RESID 59 (S): H 9.059 9.059 8.595 0.464 RESID 60 (S): N 120.314 120.314 113.523 6.791 RESID 60 (S): CA 56.956 56.956 56.742 0.214 RESID 60 (S): CB 65.027 65.027 63.754 1.273 RESID 60 (S): H 9.489 9.489 8.657 0.832 RESID 61 (P): C 175.753 175.753 176.650 -0.897 RESID 62 (N): N 110.807 110.807 112.860 -2.053 RESID 62 (N): C 174.630 174.630 174.987 -0.357 RESID 62 (N): CA 51.410 51.410 53.196 -1.786 RESID 62 (N): CB 39.956 39.956 40.378 -0.422 RESID 62 (N): H 7.693 7.693 7.986 -0.293 RESID 63 (S): N 115.903 115.903 116.723 -0.820 RESID 63 (S): C 171.926 171.926 173.557 -1.631 RESID 63 (S): CA 57.927 57.927 57.218 0.709 RESID 63 (S): CB 64.472 64.472 64.798 -0.326 RESID 63 (S): H 7.636 7.636 8.252 -0.616 RESID 64 (E): N 128.229 128.229 126.343 1.886 RESID 64 (E): CA 55.327 55.327 54.249 1.078 RESID 64 (E): CB 25.436 25.436 29.834 -4.397 RESID 64 (E): H 9.432 9.432 8.640 0.792 RESID 65 (P): C 175.912 175.912 175.997 -0.085 RESID 66 (R): N 125.093 125.093 124.279 0.814 RESID 66 (R): C 175.221 175.221 175.564 -0.343 RESID 66 (R): CA 53.753 53.753 53.341 0.412 RESID 66 (R): CB 32.172 32.172 33.982 -1.810 RESID 66 (R): H 8.054 8.054 8.546 -0.492 RESID 67 (F): N 126.028 126.028 124.078 1.950 RESID 67 (F): C 174.478 174.478 175.165 -0.687 RESID 67 (F): CA 58.896 58.896 58.961 -0.065 RESID 67 (F): CB 38.054 38.054 38.985 -0.931 RESID 67 (F): H 9.078 9.078 8.899 0.179 RESID 68 (L): N 127.080 127.080 129.065 -1.985 RESID 68 (L): C 175.994 175.994 175.223 0.771 RESID 68 (L): CA 54.872 54.872 55.830 -0.958 RESID 68 (L): CB 44.775 44.775 43.354 1.421 RESID 68 (L): H 8.477 8.477 8.435 0.042 RESID 69 (R): N 111.037 111.037 111.665 -0.628 RESID 69 (R): C 172.738 172.738 173.388 -0.650 RESID 69 (R): CA 54.926 54.926 54.537 0.389 RESID 69 (R): CB 29.729 29.729 32.169 -2.440 RESID 69 (R): H 6.560 6.560 7.132 -0.572 RESID 70 (A): N 124.959 124.959 122.901 2.058 RESID 70 (A): C 177.538 177.538 176.050 1.488 RESID 70 (A): CA 50.155 50.155 51.002 -0.847 RESID 70 (A): CB 18.600 18.600 22.213 -3.613 RESID 70 (A): H 8.749 8.749 8.438 0.311 RESID 71 (I): N 120.318 120.318 122.588 -2.270 RESID 71 (I): C 174.971 174.971 175.321 -0.350 RESID 71 (I): CA 59.181 59.181 59.921 -0.740 RESID 71 (I): CB 40.500 40.500 42.264 -1.764 RESID 71 (I): H 8.532 8.532 9.235 -0.703 RESID 72 (L): N 124.858 124.858 126.345 -1.487 RESID 72 (L): C 176.383 176.383 177.159 -0.776 RESID 72 (L): CA 56.146 56.146 55.152 0.994 RESID 72 (L): CB 40.535 40.535 41.845 -1.310 RESID 72 (L): H 8.370 8.370 8.631 -0.261 RESID 73 (N): N 118.206 118.206 121.299 -3.093 RESID 73 (N): C 174.181 174.181 175.429 -1.248 RESID 73 (N): CA 50.689 50.689 52.182 -1.493 RESID 73 (N): CB 36.110 36.110 37.043 -0.933 RESID 73 (N): H 8.220 8.220 8.364 -0.144 RESID 74 (F): N 123.331 123.331 122.432 0.899 RESID 74 (F): C 176.458 176.458 175.652 0.806 RESID 74 (F): CA 59.394 59.394 59.708 -0.313 RESID 74 (F): CB 39.548 39.548 39.566 -0.018 RESID 74 (F): H 7.606 7.606 8.043 -0.437 RESID 75 (T): N 109.350 109.350 114.289 -4.939 RESID 75 (T): H 7.826 7.826 7.975 -0.149 RESID 76 (P): C 176.832 176.832 177.415 -0.583 RESID 77 (M): N 122.265 122.265 115.774 6.491 RESID 77 (M): C 176.515 176.515 176.767 -0.252 RESID 77 (M): CA 55.525 55.525 56.005 -0.480 RESID 77 (M): CB 30.039 30.039 31.693 -1.654 RESID 77 (M): H 8.404 8.404 8.639 -0.235 RESID 78 (H): N 123.575 123.575 118.914 4.661 RESID 78 (H): C 175.951 175.951 175.747 0.204 RESID 78 (H): CA 55.574 55.574 55.205 0.369 RESID 78 (H): CB 29.895 29.895 27.604 2.291 RESID 78 (H): H 8.469 8.469 8.085 0.384 RESID 80 (L): C 177.711 177.711 176.225 1.486 RESID 81 (R): N 119.707 119.707 120.415 -0.708 RESID 81 (R): C 177.060 177.060 175.922 1.138 RESID 81 (R): H 8.368 8.368 8.740 -0.372 RESID 82 (T): N 114.163 114.163 112.264 1.899 RESID 82 (T): C 174.712 174.712 175.124 -0.412 RESID 82 (T): CA 62.533 62.533 61.910 0.623 RESID 82 (T): H 7.936 7.936 8.255 -0.319 RESID 83 (K): N 121.875 121.875 122.885 -1.010 RESID 83 (K): C 175.855 175.855 175.741 0.114 RESID 83 (K): CA 55.700 55.700 55.633 0.067 RESID 83 (K): CB 32.322 32.322 33.422 -1.100 RESID 83 (K): H 8.092 8.092 7.827 0.265 RESID 84 (N): N 118.272 118.272 119.055 -0.783 RESID 84 (N): C 176.216 176.216 175.274 0.942 RESID 84 (N): CA 52.602 52.602 52.608 -0.006 RESID 84 (N): CB 38.706 38.706 39.608 -0.902 RESID 84 (N): H 8.163 8.163 8.559 -0.396 RESID 85 (L): N 123.394 123.394 120.889 2.505 RESID 85 (L): C 176.987 176.987 177.189 -0.202 RESID 85 (L): CA 54.266 54.266 54.097 0.169 RESID 85 (L): CB 40.497 40.497 43.525 -3.028 RESID 85 (L): H 8.382 8.382 8.277 0.105 RESID 86 (L): N 122.330 122.330 122.084 0.246 RESID 86 (L): C 175.867 175.867 176.686 -0.819 RESID 86 (L): CA 54.615 54.615 55.358 -0.743 RESID 86 (L): CB 42.488 42.488 41.470 1.018 RESID 86 (L): H 8.350 8.350 8.503 -0.153 RESID 87 (K): N 121.964 121.964 121.998 -0.034 RESID 87 (K): C 179.215 179.215 177.808 1.407 RESID 87 (K): CA 54.413 54.413 54.670 -0.257 RESID 87 (K): CB 35.919 35.919 35.550 0.369 RESID 87 (K): H 9.560 9.560 8.803 0.757 RESID 88 (V): N 124.714 124.714 122.050 2.664 RESID 88 (V): C 181.289 181.289 177.341 3.948 RESID 88 (V): CA 66.731 66.731 66.118 0.613 RESID 88 (V): CB 30.096 30.096 31.844 -1.748 RESID 88 (V): H 8.331 8.331 8.942 -0.611 RESID 89 (K): N 119.721 119.721 117.387 2.334 RESID 89 (K): C 176.988 176.988 176.536 0.452 RESID 89 (K): CA 54.733 54.733 58.820 -4.087 RESID 89 (K): CB 30.437 30.437 31.402 -0.965 RESID 89 (K): H 8.356 8.356 8.246 0.110 RESID 90 (D): N 117.057 117.057 117.352 -0.295 RESID 90 (D): C 174.938 174.938 175.827 -0.889 RESID 90 (D): CA 54.722 54.722 54.349 0.373 RESID 90 (D): CB 42.585 42.585 41.939 0.646 RESID 90 (D): H 7.613 7.613 7.981 -0.368 RESID 91 (G): N 104.457 104.457 106.299 -1.842 RESID 91 (G): C 172.136 172.136 173.579 -1.443 RESID 91 (G): CA 44.478 44.478 45.339 -0.861 RESID 91 (G): H 8.078 8.078 7.980 0.098 RESID 92 (F): N 117.903 117.903 119.587 -1.684 RESID 92 (F): C 173.925 173.925 174.463 -0.538 RESID 92 (F): CA 56.773 56.773 56.730 0.043 RESID 92 (F): CB 42.583 42.583 40.885 1.698 RESID 92 (F): H 7.038 7.038 7.683 -0.645 RESID 93 (Q): N 123.497 123.497 124.661 -1.164 RESID 93 (Q): C 173.550 173.550 174.261 -0.711 RESID 93 (Q): CA 53.751 53.751 54.415 -0.664 RESID 93 (Q): CB 33.893 33.893 31.967 1.926 RESID 93 (Q): H 8.716 8.716 8.669 0.047 RESID 94 (V): N 130.740 130.740 128.783 1.957 RESID 94 (V): C 176.502 176.502 175.213 1.289 RESID 94 (V): CA 61.531 61.531 61.722 -0.192 RESID 94 (V): CB 32.147 32.147 33.023 -0.876 RESID 94 (V): H 9.180 9.180 8.697 0.483 RESID 95 (D): N 128.925 128.925 127.477 1.448 RESID 95 (D): C 175.655 175.655 176.000 -0.345 RESID 95 (D): CA 54.302 54.302 54.482 -0.180 RESID 95 (D): CB 40.101 40.101 41.528 -1.427 RESID 95 (D): H 8.397 8.397 8.710 -0.313 RESID 96 (N): N 126.934 126.934 124.347 2.587 RESID 96 (N): C 176.193 176.193 175.103 1.090 RESID 96 (N): CA 51.702 51.702 52.299 -0.597 RESID 96 (N): CB 38.784 38.784 38.458 0.326 RESID 96 (N): H 8.367 8.367 8.545 -0.178 RESID 97 (S): N 117.606 117.606 115.883 1.723 RESID 97 (S): C 176.522 176.522 174.860 1.662 RESID 97 (S): CA 58.237 58.237 57.179 1.058 RESID 97 (S): CB 63.473 63.473 64.775 -1.302 RESID 97 (S): H 8.645 8.645 8.674 -0.029 RESID 98 (T): N 115.391 115.391 117.356 -1.965 RESID 98 (T): C 175.591 175.591 175.306 0.285 RESID 98 (T): CA 61.477 61.477 62.864 -1.387 RESID 98 (T): CB 68.670 68.670 68.855 -0.185 RESID 98 (T): H 8.722 8.722 8.880 -0.158 RESID 99 (D): N 120.196 120.196 121.073 -0.877 RESID 99 (D): C 176.485 176.485 177.314 -0.829 RESID 99 (D): CA 54.177 54.177 55.538 -1.361 RESID 99 (D): CB 42.256 42.256 41.273 0.983 RESID 99 (D): H 8.326 8.326 8.141 0.185 RESID 100 (N): N 118.377 118.377 118.141 0.236 RESID 100 (N): C 176.916 176.916 176.644 0.272 RESID 100 (N): CA 52.768 52.768 54.480 -1.712 RESID 100 (N): CB 37.948 37.948 39.098 -1.150 RESID 100 (N): H 7.905 7.905 8.023 -0.118 RESID 101 (G): N 110.470 110.470 104.863 5.607 RESID 101 (G): C 173.824 173.824 174.836 -1.012 RESID 101 (G): CA 45.458 45.458 45.342 0.116 RESID 101 (G): H 8.450 8.450 8.679 -0.229 RESID 102 (N): N 121.816 121.816 119.390 2.426 RESID 102 (N): C 174.402 174.402 174.916 -0.514 RESID 102 (N): CA 51.446 51.446 52.406 -0.960 RESID 102 (N): CB 40.494 40.494 38.862 1.631 RESID 102 (N): H 8.707 8.707 8.409 0.298 RESID 103 (G): N 108.784 108.784 107.058 1.726 RESID 103 (G): C 174.814 174.814 174.041 0.773 RESID 103 (G): CA 47.206 47.206 45.354 1.852 RESID 103 (G): H 7.977 7.977 7.920 0.057 RESID 104 (G): N 114.736 114.736 113.893 0.843 RESID 104 (G): C 174.470 174.470 174.204 0.266 RESID 104 (G): CA 45.274 45.274 44.983 0.291 RESID 104 (G): H 8.589 8.589 8.702 -0.113 RESID 105 (N): N 120.001 120.001 119.827 0.174 RESID 105 (N): C 171.914 171.914 173.113 -1.199 RESID 105 (N): CA 52.052 52.052 53.053 -1.001 RESID 105 (N): CB 36.579 36.579 40.638 -4.059 RESID 105 (N): H 7.561 7.561 8.136 -0.575 RESID 106 (L): N 122.396 122.396 122.373 0.023 RESID 106 (L): C 175.196 175.196 174.605 0.591 RESID 106 (L): CA 52.957 52.957 53.208 -0.251 RESID 106 (L): CB 41.741 41.741 43.158 -1.417 RESID 106 (L): H 7.775 7.775 7.579 0.196 RESID 107 (Y): N 123.722 123.722 126.177 -2.455 RESID 107 (Y): C 175.955 175.955 175.810 0.145 RESID 107 (Y): CA 55.879 55.879 57.036 -1.157 RESID 107 (Y): CB 39.562 39.562 39.207 0.355 RESID 107 (Y): H 9.210 9.210 9.037 0.173 RESID 108 (V): N 121.472 121.472 123.200 -1.728 RESID 108 (V): C 177.065 177.065 174.998 2.067 RESID 108 (V): CA 60.035 60.035 60.563 -0.528 RESID 108 (V): CB 32.041 32.041 33.263 -1.222 RESID 108 (V): H 8.991 8.991 8.750 0.241 RESID 109 (Y): N 129.064 129.064 127.031 2.033 RESID 109 (Y): CA 57.187 57.187 56.280 0.907 RESID 109 (Y): CB 37.223 37.223 38.670 -1.447 RESID 109 (Y): H 9.242 9.242 8.414 0.828 RESID 110 (P): C 176.067 176.067 177.040 -0.973 RESID 111 (N): N 112.749 112.749 114.506 -1.757 RESID 111 (N): C 175.296 175.296 175.140 0.156 RESID 111 (N): CA 52.972 52.972 54.045 -1.073 RESID 111 (N): CB 36.505 36.505 38.041 -1.536 RESID 111 (N): H 8.031 8.031 8.447 -0.416 RESID 112 (A): N 124.990 124.990 123.343 1.647 RESID 112 (A): C 178.295 178.295 176.925 1.370 RESID 112 (A): CA 52.211 52.211 51.987 0.224 RESID 112 (A): CB 18.690 18.690 19.576 -0.886 RESID 112 (A): H 7.678 7.678 7.566 0.112 RESID 113 (T): N 116.898 116.898 117.170 -0.272 RESID 113 (T): C 175.601 175.601 176.057 -0.456 RESID 113 (T): CA 63.391 63.391 63.219 0.172 RESID 113 (T): CB 69.220 69.220 69.778 -0.557 RESID 113 (T): H 8.530 8.530 8.366 0.164 RESID 114 (T): N 122.908 122.908 122.191 0.717 RESID 114 (T): C 175.178 175.178 176.920 -1.742 RESID 114 (T): CA 63.941 63.941 67.868 -3.927 RESID 114 (T): CB 68.628 68.628 68.850 -0.223 RESID 114 (T): H 8.530 8.530 8.629 -0.099 RESID 115 (G): N 114.662 114.662 109.360 5.302 RESID 115 (G): C 175.853 175.853 176.486 -0.633 RESID 115 (G): CA 45.060 45.060 47.154 -2.094 RESID 115 (G): H 8.822 8.822 8.363 0.459 RESID 116 (S): N 118.029 118.029 119.068 -1.039 RESID 116 (S): C 176.740 176.740 177.298 -0.558 RESID 116 (S): CA 61.370 61.370 61.030 0.340 RESID 116 (S): CB 62.652 62.652 63.206 -0.554 RESID 116 (S): H 8.138 8.138 8.247 -0.109 RESID 117 (A): N 124.981 124.981 124.781 0.200 RESID 117 (A): C 178.629 178.629 179.841 -1.212 RESID 117 (A): CA 54.730 54.730 55.133 -0.403 RESID 117 (A): CB 17.293 17.293 18.169 -0.876 RESID 117 (A): H 8.787 8.787 8.272 0.515 RESID 118 (D): N 115.338 115.338 116.621 -1.283 RESID 118 (D): C 176.339 176.339 177.373 -1.034 RESID 118 (D): CA 55.247 55.247 56.481 -1.234 RESID 118 (D): CB 40.254 40.254 40.608 -0.354 RESID 118 (D): H 7.937 7.937 8.172 -0.235 RESID 119 (S): N 115.239 115.239 113.975 1.264 RESID 119 (S): C 173.992 173.992 174.408 -0.416 RESID 119 (S): CA 57.490 57.490 58.239 -0.749 RESID 119 (S): CB 64.406 64.406 63.197 1.209 RESID 119 (S): H 7.831 7.831 7.548 0.283 RESID 120 (V): N 124.259 124.259 125.022 -0.763 RESID 120 (V): C 175.395 175.395 176.001 -0.606 RESID 120 (V): CA 62.132 62.132 63.842 -1.710 RESID 120 (V): CB 31.292 31.292 32.187 -0.895 RESID 120 (V): H 7.360 7.360 7.310 0.050 RESID 121 (R): N 129.213 129.213 124.774 4.439 RESID 121 (R): C 174.280 174.280 174.051 0.229 RESID 121 (R): CA 55.023 55.023 52.660 2.363 RESID 121 (R): CB 33.303 33.303 34.463 -1.160 RESID 121 (R): H 9.752 9.752 9.028 0.724 RESID 122 (C): N 119.036 119.036 121.689 -2.653 RESID 122 (C): C 174.282 174.282 173.324 0.958 RESID 122 (C): CA 54.809 54.809 57.291 -2.482 RESID 122 (C): CB 46.263 46.263 27.819 18.444 RESID 122 (C): H 8.568 8.568 8.465 0.103 RESID 123 (R): N 124.532 124.532 129.680 -5.148 RESID 123 (R): C 175.100 175.100 174.234 0.866 RESID 123 (R): CA 55.158 55.158 55.346 -0.188 RESID 123 (R): CB 30.910 30.910 32.623 -1.713 RESID 123 (R): H 9.099 9.099 8.558 0.541 RESID 124 (L): N 132.168 132.168 127.814 4.354 RESID 124 (L): C 173.758 173.758 174.546 -0.788 RESID 124 (L): H 10.076 10.076 9.211 0.865 RESID 125 (R): N 128.271 128.271 128.802 -0.531 RESID 125 (R): C 175.505 175.505 174.547 0.958 RESID 125 (R): CA 53.601 53.601 54.126 -0.525 RESID 125 (R): CB 30.799 30.799 32.400 -1.601 RESID 125 (R): H 9.086 9.086 9.202 -0.116 RESID 126 (M): N 108.020 108.020 128.386 -20.366 RESID 126 (M): C 174.911 174.911 174.043 0.868 RESID 126 (M): CA 54.118 54.118 54.931 -0.812 RESID 126 (M): CB 33.459 33.459 34.835 -1.376 RESID 126 (M): H 9.003 9.003 9.078 -0.075 RESID 127 (C): N 126.794 126.794 127.119 -0.325 RESID 127 (C): CA 52.185 52.185 55.876 -3.691 RESID 127 (C): CB 46.262 46.262 26.276 19.986 RESID 127 (C): H 8.849 8.849 9.000 -0.151 RESID 128 (P): C 174.880 174.880 175.758 -0.878 RESID 129 (W): N 118.064 118.064 117.768 0.296 RESID 129 (W): C 173.252 173.252 174.205 -0.953 RESID 129 (W): CA 55.336 55.336 54.864 0.472 RESID 129 (W): CB 32.046 32.046 32.689 -0.643 RESID 129 (W): H 7.775 7.775 8.452 -0.677 RESID 130 (T): N 112.900 112.900 112.846 0.054 RESID 130 (T): C 172.690 172.690 174.143 -1.453 RESID 130 (T): CA 58.923 58.923 60.050 -1.127 RESID 130 (T): CB 69.380 69.380 70.714 -1.334 RESID 130 (T): H 8.810 8.810 8.656 0.154 RESID 131 (S): N 122.448 122.448 117.082 5.366 RESID 131 (S): C 174.399 174.399 174.391 0.008 RESID 131 (S): CA 58.582 58.582 58.069 0.513 RESID 131 (S): CB 63.356 63.356 63.780 -0.424 RESID 131 (S): H 8.898 8.898 8.742 0.156 RESID 132 (N): N 124.196 124.196 122.098 2.098 RESID 132 (N): C 175.577 175.577 176.418 -0.841 RESID 132 (N): CA 52.167 52.167 52.143 0.024 RESID 132 (N): CB 38.071 38.071 38.626 -0.555 RESID 132 (N): H 8.785 8.785 7.594 1.191 RESID 133 (S): N 120.691 120.691 122.669 -1.978 RESID 133 (S): C 174.574 174.574 175.267 -0.693 RESID 133 (S): CA 59.820 59.820 60.259 -0.439 RESID 133 (S): CB 62.342 62.342 62.624 -0.282 RESID 133 (S): H 8.580 8.580 8.707 -0.127 RESID 134 (K): N 119.450 119.450 120.191 -0.741 RESID 134 (K): C 176.698 176.698 175.393 1.305 RESID 134 (K): CA 55.687 55.687 55.939 -0.252 RESID 134 (K): CB 31.360 31.360 32.881 -1.521 RESID 134 (K): H 7.904 7.904 8.327 -0.423 RESID 135 (M): N 121.695 121.695 120.658 1.037 RESID 135 (M): C 175.354 175.354 175.137 0.217 RESID 135 (M): CA 55.498 55.498 55.319 0.179 RESID 135 (M): CB 33.295 33.295 33.860 -0.565 RESID 135 (M): H 7.343 7.343 7.557 -0.214 RESID 136 (T): N 114.220 114.220 115.795 -1.575 RESID 136 (T): C 173.806 173.806 173.252 0.554 RESID 136 (T): CA 61.228 61.228 61.253 -0.025 RESID 136 (T): CB 69.201 69.201 70.018 -0.817 RESID 136 (T): H 8.633 8.633 8.445 0.188 RESID 137 (A): N 125.205 125.205 122.218 2.987 RESID 137 (A): C 173.600 173.600 175.059 -1.459 RESID 137 (A): CA 49.842 49.842 50.121 -0.279 RESID 137 (A): CB 19.128 19.128 20.650 -1.522 RESID 137 (A): H 7.637 7.637 7.375 0.262 RESID 138 (P): C 175.117 175.117 175.833 -0.716 RESID 139 (D): N 121.528 121.528 120.809 0.719 RESID 139 (D): C 174.966 174.966 177.026 -2.060 RESID 139 (D): CA 51.577 51.577 51.975 -0.398 RESID 139 (D): CB 40.743 40.743 41.401 -0.658 RESID 139 (D): H 7.299 7.299 8.063 -0.764 RESID 140 (E): N 118.631 118.631 119.842 -1.211 RESID 140 (E): C 178.914 178.914 178.398 0.516 RESID 140 (E): CA 59.806 59.806 60.441 -0.635 RESID 140 (E): CB 28.518 28.518 29.678 -1.160 RESID 140 (E): H 8.524 8.524 8.663 -0.139 RESID 141 (E): N 119.900 119.900 119.182 0.718 RESID 141 (E): C 178.162 178.162 178.984 -0.822 RESID 141 (E): CA 58.649 58.649 59.360 -0.711 RESID 141 (E): CB 28.407 28.407 29.273 -0.866 RESID 141 (E): H 8.116 8.116 8.469 -0.353 RESID 142 (M): N 121.303 121.303 118.634 2.669 RESID 142 (M): C 178.689 178.689 178.906 -0.217 RESID 142 (M): CA 59.370 59.370 59.374 -0.004 RESID 142 (M): CB 33.252 33.252 32.745 0.507 RESID 142 (M): H 7.989 7.989 8.964 -0.975 RESID 143 (L): N 117.901 117.901 119.418 -1.517 RESID 143 (L): C 180.619 180.619 178.429 2.190 RESID 143 (L): CA 57.813 57.813 57.654 0.159 RESID 143 (L): CB 40.269 40.269 41.577 -1.308 RESID 143 (L): H 8.485 8.485 8.302 0.183 RESID 144 (R): N 120.175 120.175 117.046 3.129 RESID 144 (R): C 180.648 180.648 178.839 1.809 RESID 144 (R): CA 59.250 59.250 59.580 -0.330 RESID 144 (R): CB 28.925 28.925 30.254 -1.329 RESID 144 (R): H 7.900 7.900 8.236 -0.336 RESID 145 (K): N 119.936 119.936 119.430 0.506 RESID 145 (K): C 178.813 178.813 179.205 -0.392 RESID 145 (K): CA 58.624 58.624 59.307 -0.683 RESID 145 (K): CB 32.063 32.063 32.419 -0.356 RESID 145 (K): H 7.850 7.850 8.028 -0.178 RESID 146 (M): N 115.986 115.986 117.559 -1.573 RESID 146 (M): C 176.094 176.094 176.665 -0.571 RESID 146 (M): CA 55.267 55.267 56.279 -1.012 RESID 146 (M): CB 32.898 32.898 32.471 0.427 RESID 146 (M): H 7.776 7.776 8.284 -0.508 RESID 147 (S): N 119.679 119.679 116.562 3.117 RESID 147 (S): C 175.114 175.114 176.163 -1.049 RESID 147 (S): CA 62.736 62.736 62.039 0.697 RESID 147 (S): CB 62.105 62.105 62.945 -0.840 RESID 147 (S): H 7.430 7.430 7.837 -0.407 RESID 148 (E): N 117.968 117.968 121.789 -3.821 RESID 148 (E): C 179.313 179.313 177.717 1.596 RESID 148 (E): CA 59.075 59.075 58.686 0.389 RESID 148 (E): CB 29.538 29.538 29.463 0.075 RESID 148 (E): H 9.216 9.216 8.129 1.087 RESID 149 (V): N 115.349 115.349 118.053 -2.704 RESID 149 (V): C 176.790 176.790 177.880 -1.090 RESID 149 (V): CA 63.864 63.864 64.744 -0.880 RESID 149 (V): H 7.325 7.325 7.673 -0.348 RESID 150 (L): N 119.724 119.724 120.906 -1.182 RESID 150 (L): C 178.010 178.010 178.164 -0.154 RESID 150 (L): CA 57.209 57.209 57.676 -0.467 RESID 150 (L): CB 39.426 39.426 41.400 -1.974 RESID 150 (L): H 7.387 7.387 8.350 -0.963 RESID 151 (N): N 112.853 112.853 115.094 -2.241 RESID 151 (N): C 176.682 176.682 175.505 1.177 RESID 151 (N): CA 53.090 53.090 53.391 -0.301 RESID 151 (N): CB 38.296 38.296 38.553 -0.257 RESID 151 (N): H 7.593 7.593 7.791 -0.198 RESID 152 (L): N 122.057 122.057 122.412 -0.355 RESID 152 (L): CA 53.453 53.453 52.885 0.568 RESID 152 (L): CB 39.589 39.589 41.450 -1.861 RESID 152 (L): H 7.193 7.193 7.632 -0.439 RESID 153 (P): C 177.670 177.670 175.519 2.151 RESID 154 (N): N 121.894 121.894 119.413 2.481 RESID 154 (N): C 176.786 176.786 175.201 1.585 RESID 154 (N): CA 52.757 52.757 53.468 -0.711 RESID 154 (N): CB 37.829 37.829 39.415 -1.586 RESID 154 (N): H 8.824 8.824 8.559 0.265 RESID 155 (Y): N 124.386 124.386 125.580 -1.194 RESID 155 (Y): C 173.048 173.048 173.659 -0.611 RESID 155 (Y): CA 55.723 55.723 58.179 -2.456 RESID 155 (Y): CB 39.711 39.711 41.410 -1.699 RESID 155 (Y): H 8.245 8.245 8.519 -0.274 N HA C CA CB H RESID 3 (S): 1.039 ----- 0.594 0.020 -0.509 -0.291 RESID 4 (L): -0.899 ----- -0.693 -0.614 0.078 -0.295 RESID 5 (G): 1.245 ----- -0.210 -0.543 ----- 0.146 RESID 6 (C): -6.980 ----- -1.227 -3.121 18.605 -0.304 RESID 7 (Y): 2.234 ----- -0.413 0.557 -2.029 -0.316 RESID 8 (F): 1.542 ----- 0.055 -0.084 -1.296 0.087 RESID 9 (K): -1.708 ----- 0.470 -2.531 0.705 0.112 RESID 10 (G): 1.534 ----- -0.804 0.304 ----- 0.069 RESID 11 (I): -1.296 ----- -0.685 -0.103 1.175 -0.603 RESID 12 (N): 1.023 ----- ----- -0.593 -0.834 0.281 RESID 13 (P): ----- ----- -0.031 ----- ----- ----- RESID 14 (T): -2.522 ----- -0.605 -2.110 -0.319 0.904 RESID 15 (K): -4.401 ----- 1.546 -0.074 -1.409 -0.141 RESID 16 (V): 2.201 ----- ----- 0.297 -2.371 0.013 RESID 17 (P): ----- ----- 0.397 ----- ----- ----- RESID 18 (S): 2.496 ----- -0.599 -0.548 -0.195 0.418 RESID 19 (S): 2.243 ----- -1.031 -1.358 -0.512 0.120 RESID 20 (D): 2.176 ----- ----- -0.260 0.701 0.590 RESID 21 (P): ----- ----- 2.489 ----- ----- ----- RESID 22 (R): 2.662 ----- 1.223 -0.069 -2.854 0.741 RESID 23 (T): 8.514 ----- -1.035 3.678 -2.625 -0.083 RESID 24 (V): 7.086 ----- 0.010 -0.085 -1.809 0.524 RESID 25 (L): -2.764 ----- -1.185 -1.086 1.955 0.497 RESID 26 (K): -2.844 ----- 0.361 -1.638 2.364 0.088 RESID 27 (C): -0.841 ----- -1.396 -5.095 18.812 -0.229 RESID 28 (T): 0.647 ----- -0.764 0.535 -1.103 -0.342 RESID 29 (L): -1.120 ----- ----- -1.357 -2.162 0.330 RESID 30 (P): ----- ----- -1.462 ----- ----- ----- RESID 31 (D): -1.887 ----- 0.232 -0.902 -1.511 -0.134 RESID 32 (V): 4.329 ----- -1.694 -0.565 0.245 -0.436 RESID 33 (K): -2.026 ----- 0.903 -1.027 -1.216 -0.443 RESID 34 (V): -5.620 ----- 0.747 -1.916 -0.994 -1.301 RESID 35 (N): 3.360 ----- -0.339 0.499 0.407 0.311 RESID 36 (A): -0.620 ----- 0.989 ----- ----- -0.765 RESID 37 (S): 2.651 ----- 0.268 0.703 0.171 0.173 RESID 38 (W): -1.247 ----- -2.164 -0.708 -5.136 0.010 RESID 39 (T): 0.743 ----- 0.615 -0.122 -0.162 -0.040 RESID 40 (L): 1.728 ----- -2.556 ----- ----- 0.917 RESID 41 (E): 3.378 ----- -0.761 -1.284 -2.955 0.163 RESID 42 (W): 4.902 ----- -1.626 -1.830 -2.639 0.419 RESID 43 (V): 4.342 ----- 0.683 1.101 -3.325 -0.323 RESID 44 (V): 2.937 ----- 0.416 -0.136 -3.104 -0.163 RESID 45 (V): -4.224 ----- 2.775 0.966 -0.851 -0.769 RESID 46 (N): -1.960 ----- -0.633 -0.660 -2.530 0.812 RESID 47 (L): 1.480 ----- -0.427 -1.286 -0.680 -0.714 RESID 48 (H): 0.689 ----- -2.089 -1.481 -0.537 -0.172 RESID 49 (T): -4.533 ----- -0.571 -2.867 -2.955 -0.985 RESID 50 (S): -0.300 ----- 0.047 -1.574 0.437 -0.142 RESID 51 (V): 3.463 ----- 0.502 0.866 -1.526 0.065 RESID 52 (D): 2.088 ----- -0.851 3.290 0.831 0.826 RESID 53 (V): -1.531 ----- 1.135 -1.320 -1.536 -0.881 RESID 54 (T): -1.631 ----- 0.332 -1.061 -0.377 0.616 RESID 55 (S): -2.204 ----- -0.289 1.588 -0.608 0.628 RESID 56 (Y): 0.911 ----- -2.141 2.162 -0.223 -0.706 RESID 57 (Y): 5.914 ----- 0.401 -2.023 -2.135 -0.594 RESID 58 (E): -5.923 ----- 1.104 -0.185 -0.172 -0.924 RESID 59 (S): -2.279 ----- -0.556 -0.261 2.325 0.464 RESID 60 (S): 6.791 ----- ----- 0.214 1.273 0.832 RESID 61 (P): ----- ----- -0.897 ----- ----- ----- RESID 62 (N): -2.053 ----- -0.357 -1.786 -0.422 -0.293 RESID 63 (S): -0.820 ----- -1.631 0.709 -0.326 -0.616 RESID 64 (E): 1.886 ----- ----- 1.078 -4.397 0.792 RESID 65 (P): ----- ----- -0.085 ----- ----- ----- RESID 66 (R): 0.814 ----- -0.343 0.412 -1.810 -0.492 RESID 67 (F): 1.950 ----- -0.687 -0.065 -0.931 0.179 RESID 68 (L): -1.985 ----- 0.771 -0.958 1.421 0.042 RESID 69 (R): -0.628 ----- -0.650 0.389 -2.440 -0.572 RESID 70 (A): 2.058 ----- 1.488 -0.847 -3.613 0.311 RESID 71 (I): -2.270 ----- -0.350 -0.740 -1.764 -0.703 RESID 72 (L): -1.487 ----- -0.776 0.994 -1.310 -0.261 RESID 73 (N): -3.093 ----- -1.248 -1.493 -0.933 -0.144 RESID 74 (F): 0.899 ----- 0.806 -0.313 -0.018 -0.437 RESID 75 (T): -4.939 ----- ----- ----- ----- -0.149 RESID 76 (P): ----- ----- -0.583 ----- ----- ----- RESID 77 (M): 6.491 ----- -0.252 -0.480 -1.654 -0.235 RESID 78 (H): 4.661 ----- 0.204 0.369 2.291 0.384 RESID 80 (L): ----- ----- 1.486 ----- ----- ----- RESID 81 (R): -0.708 ----- 1.138 ----- ----- -0.372 RESID 82 (T): 1.899 ----- -0.412 0.623 ----- -0.319 RESID 83 (K): -1.010 ----- 0.114 0.067 -1.100 0.265 RESID 84 (N): -0.783 ----- 0.942 -0.006 -0.902 -0.396 RESID 85 (L): 2.505 ----- -0.202 0.169 -3.028 0.105 RESID 86 (L): 0.246 ----- -0.819 -0.743 1.018 -0.153 RESID 87 (K): -0.034 ----- 1.407 -0.257 0.369 0.757 RESID 88 (V): 2.664 ----- 3.948 0.613 -1.748 -0.611 RESID 89 (K): 2.334 ----- 0.452 -4.087 -0.965 0.110 RESID 90 (D): -0.295 ----- -0.889 0.373 0.646 -0.368 RESID 91 (G): -1.842 ----- -1.443 -0.861 ----- 0.098 RESID 92 (F): -1.684 ----- -0.538 0.043 1.698 -0.645 RESID 93 (Q): -1.164 ----- -0.711 -0.664 1.926 0.047 RESID 94 (V): 1.957 ----- 1.289 -0.192 -0.876 0.483 RESID 95 (D): 1.448 ----- -0.345 -0.180 -1.427 -0.313 RESID 96 (N): 2.587 ----- 1.090 -0.597 0.326 -0.178 RESID 97 (S): 1.723 ----- 1.662 1.058 -1.302 -0.029 RESID 98 (T): -1.965 ----- 0.285 -1.387 -0.185 -0.158 RESID 99 (D): -0.877 ----- -0.829 -1.361 0.983 0.185 RESID 100 (N): 0.236 ----- 0.272 -1.712 -1.150 -0.118 RESID 101 (G): 5.607 ----- -1.012 0.116 ----- -0.229 RESID 102 (N): 2.426 ----- -0.514 -0.960 1.631 0.298 RESID 103 (G): 1.726 ----- 0.773 1.852 ----- 0.057 RESID 104 (G): 0.843 ----- 0.266 0.291 ----- -0.113 RESID 105 (N): 0.174 ----- -1.199 -1.001 -4.059 -0.575 RESID 106 (L): 0.023 ----- 0.591 -0.251 -1.417 0.196 RESID 107 (Y): -2.455 ----- 0.145 -1.157 0.355 0.173 RESID 108 (V): -1.728 ----- 2.067 -0.528 -1.222 0.241 RESID 109 (Y): 2.033 ----- ----- 0.907 -1.447 0.828 RESID 110 (P): ----- ----- -0.973 ----- ----- ----- RESID 111 (N): -1.757 ----- 0.156 -1.073 -1.536 -0.416 RESID 112 (A): 1.647 ----- 1.370 0.224 -0.886 0.112 RESID 113 (T): -0.272 ----- -0.456 0.172 -0.557 0.164 RESID 114 (T): 0.717 ----- -1.742 -3.927 -0.223 -0.099 RESID 115 (G): 5.302 ----- -0.633 -2.094 ----- 0.459 RESID 116 (S): -1.039 ----- -0.558 0.340 -0.554 -0.109 RESID 117 (A): 0.200 ----- -1.212 -0.403 -0.876 0.515 RESID 118 (D): -1.283 ----- -1.034 -1.234 -0.354 -0.235 RESID 119 (S): 1.264 ----- -0.416 -0.749 1.209 0.283 RESID 120 (V): -0.763 ----- -0.606 -1.710 -0.895 0.050 RESID 121 (R): 4.439 ----- 0.229 2.363 -1.160 0.724 RESID 122 (C): -2.653 ----- 0.958 -2.482 18.444 0.103 RESID 123 (R): -5.148 ----- 0.866 -0.188 -1.713 0.541 RESID 124 (L): 4.354 ----- -0.788 ----- ----- 0.865 RESID 125 (R): -0.531 ----- 0.958 -0.525 -1.601 -0.116 RESID 126 (M): -20.366 ----- 0.868 -0.812 -1.376 -0.075 RESID 127 (C): -0.325 ----- ----- -3.691 19.986 -0.151 RESID 128 (P): ----- ----- -0.878 ----- ----- ----- RESID 129 (W): 0.296 ----- -0.953 0.472 -0.643 -0.677 RESID 130 (T): 0.054 ----- -1.453 -1.127 -1.334 0.154 RESID 131 (S): 5.366 ----- 0.008 0.513 -0.424 0.156 RESID 132 (N): 2.098 ----- -0.841 0.024 -0.555 1.191 RESID 133 (S): -1.978 ----- -0.693 -0.439 -0.282 -0.127 RESID 134 (K): -0.741 ----- 1.305 -0.252 -1.521 -0.423 RESID 135 (M): 1.037 ----- 0.217 0.179 -0.565 -0.214 RESID 136 (T): -1.575 ----- 0.554 -0.025 -0.817 0.188 RESID 137 (A): 2.987 ----- -1.459 -0.279 -1.522 0.262 RESID 138 (P): ----- ----- -0.716 ----- ----- ----- RESID 139 (D): 0.719 ----- -2.060 -0.398 -0.658 -0.764 RESID 140 (E): -1.211 ----- 0.516 -0.635 -1.160 -0.139 RESID 141 (E): 0.718 ----- -0.822 -0.711 -0.866 -0.353 RESID 142 (M): 2.669 ----- -0.217 -0.004 0.507 -0.975 RESID 143 (L): -1.517 ----- 2.190 0.159 -1.308 0.183 RESID 144 (R): 3.129 ----- 1.809 -0.330 -1.329 -0.336 RESID 145 (K): 0.506 ----- -0.392 -0.683 -0.356 -0.178 RESID 146 (M): -1.573 ----- -0.571 -1.012 0.427 -0.508 RESID 147 (S): 3.117 ----- -1.049 0.697 -0.840 -0.407 RESID 148 (E): -3.821 ----- 1.596 0.389 0.075 1.087 RESID 149 (V): -2.704 ----- -1.090 -0.880 ----- -0.348 RESID 150 (L): -1.182 ----- -0.154 -0.467 -1.974 -0.963 RESID 151 (N): -2.241 ----- 1.177 -0.301 -0.257 -0.198 RESID 152 (L): -0.355 ----- ----- 0.568 -1.861 -0.439 RESID 153 (P): ----- ----- 2.151 ----- ----- ----- RESID 154 (N): 2.481 ----- 1.585 -0.711 -1.586 0.265 RESID 155 (Y): -1.194 ----- -0.611 -2.456 -1.699 -0.274 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 141 Average Difference: -0.242 +/- 3.253 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: 1.087 ppm Count: 143 Average Difference: 0.070 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 136 Average Difference: 0.458 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 3.728 ppm Count: 127 Average Difference: 0.231 +/- 3.735 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 141 Average Difference: 0.038 +/- 0.472 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 121.045 1.546 RESID 2 (H): C 174.514 174.514 174.375 0.139 RESID 2 (H): CA 54.301 54.301 54.868 -0.567 RESID 2 (H): CB 28.454 28.454 31.983 -3.529 RESID 2 (H): H 8.695 8.695 9.064 -0.369 RESID 3 (S): N 120.223 120.223 120.720 -0.497 RESID 3 (S): C 175.623 175.623 174.093 1.530 RESID 3 (S): CA 58.703 58.703 57.763 0.940 RESID 3 (S): CB 63.275 63.275 63.535 -0.260 RESID 3 (S): H 8.797 8.797 8.655 0.142 RESID 4 (L): N 126.300 126.300 127.232 -0.932 RESID 4 (L): C 175.677 175.677 176.279 -0.602 RESID 4 (L): CA 53.049 53.049 53.337 -0.289 RESID 4 (L): CB 41.607 41.607 41.094 0.513 RESID 4 (L): H 8.332 8.332 7.807 0.525 RESID 5 (G): N 108.289 108.289 107.482 0.807 RESID 5 (G): C 171.743 171.743 171.608 0.135 RESID 5 (G): CA 43.650 43.650 44.149 -0.499 RESID 5 (G): H 7.737 7.737 7.451 0.286 RESID 6 (C): N 112.366 112.366 120.355 -7.989 RESID 6 (C): C 172.715 172.715 172.760 -0.045 RESID 6 (C): CA 54.724 54.724 57.882 -3.158 RESID 6 (C): CB 48.588 48.588 28.809 19.779 RESID 6 (C): H 7.688 7.688 7.796 -0.108 RESID 7 (Y): N 122.399 122.399 123.465 -1.066 RESID 7 (Y): C 174.024 174.024 174.348 -0.324 RESID 7 (Y): CA 56.653 56.653 56.002 0.651 RESID 7 (Y): CB 39.522 39.522 41.366 -1.844 RESID 7 (Y): H 8.733 8.733 9.152 -0.419 RESID 8 (F): N 123.806 123.806 121.131 2.675 RESID 8 (F): C 175.708 175.708 175.565 0.143 RESID 8 (F): CA 56.708 56.708 56.831 -0.124 RESID 8 (F): CB 39.575 39.575 41.309 -1.734 RESID 8 (F): H 9.088 9.088 8.915 0.173 RESID 9 (K): N 121.663 121.663 122.987 -1.324 RESID 9 (K): C 176.024 176.024 175.241 0.783 RESID 9 (K): CA 51.389 51.389 54.201 -2.812 RESID 9 (K): CB 37.561 37.561 36.354 1.207 RESID 9 (K): H 9.284 9.284 9.213 0.071 RESID 10 (G): N 109.739 109.739 108.562 1.177 RESID 10 (G): C 172.722 172.722 173.655 -0.933 RESID 10 (G): CA 44.202 44.202 44.119 0.083 RESID 10 (G): H 8.755 8.755 8.556 0.199 RESID 11 (I): N 122.761 122.761 124.838 -2.077 RESID 11 (I): C 174.106 174.106 174.874 -0.768 RESID 11 (I): CA 60.112 60.112 58.600 1.512 RESID 11 (I): CB 42.745 42.745 39.931 2.814 RESID 11 (I): H 8.212 8.212 8.633 -0.421 RESID 12 (N): N 127.675 127.675 126.555 1.120 RESID 12 (N): CA 49.739 49.739 50.052 -0.313 RESID 12 (N): CB 37.585 37.585 38.916 -1.331 RESID 12 (N): H 9.050 9.050 8.770 0.280 RESID 13 (P): C 176.450 176.450 176.635 -0.185 RESID 14 (T): N 115.695 115.695 121.697 -6.002 RESID 14 (T): C 173.172 173.172 173.924 -0.752 RESID 14 (T): CA 59.908 59.908 61.854 -1.946 RESID 14 (T): CB 70.727 70.727 70.075 0.652 RESID 14 (T): H 9.320 9.320 8.771 0.549 RESID 15 (K): N 123.952 123.952 128.305 -4.353 RESID 15 (K): C 177.147 177.147 175.796 1.351 RESID 15 (K): CA 55.686 55.686 56.840 -1.153 RESID 15 (K): CB 31.964 31.964 32.659 -0.695 RESID 15 (K): H 8.534 8.534 8.739 -0.205 RESID 16 (V): N 129.976 129.976 126.337 3.639 RESID 16 (V): CA 58.944 58.944 58.797 0.147 RESID 16 (V): CB 32.014 32.014 33.897 -1.883 RESID 16 (V): H 8.836 8.836 8.679 0.157 RESID 17 (P): C 176.397 176.397 176.123 0.274 RESID 18 (S): N 117.885 117.885 115.826 2.059 RESID 18 (S): C 174.516 174.516 175.060 -0.544 RESID 18 (S): CA 56.695 56.695 57.024 -0.329 RESID 18 (S): CB 64.232 64.232 64.323 -0.091 RESID 18 (S): H 8.303 8.303 7.910 0.393 RESID 19 (S): N 120.346 120.346 117.498 2.848 RESID 19 (S): C 173.829 173.829 174.553 -0.724 RESID 19 (S): CA 58.080 58.080 59.465 -1.385 RESID 19 (S): CB 62.659 62.659 63.243 -0.584 RESID 19 (S): H 8.679 8.679 8.516 0.163 RESID 20 (D): N 126.377 126.377 124.316 2.061 RESID 20 (D): CA 52.384 52.384 52.508 -0.124 RESID 20 (D): CB 41.535 41.535 40.736 0.799 RESID 20 (D): H 8.247 8.247 7.738 0.509 RESID 21 (P): C 177.616 177.616 175.219 2.397 RESID 22 (R): N 119.127 119.127 116.674 2.453 RESID 22 (R): C 175.307 175.307 174.419 0.888 RESID 22 (R): CA 55.414 55.414 55.380 0.035 RESID 22 (R): CB 28.805 28.805 31.727 -2.921 RESID 22 (R): H 8.692 8.692 7.886 0.806 RESID 23 (T): N 120.270 120.270 117.562 2.708 RESID 23 (T): C 172.509 172.509 173.966 -1.457 RESID 23 (T): CA 63.089 63.089 62.209 0.880 RESID 23 (T): CB 69.254 69.254 70.905 -1.651 RESID 23 (T): H 8.265 8.265 8.469 -0.204 RESID 24 (V): N 129.461 129.461 127.088 2.373 RESID 24 (V): C 174.663 174.663 174.442 0.221 RESID 24 (V): CA 60.984 60.984 61.835 -0.851 RESID 24 (V): CB 31.604 31.604 32.222 -0.619 RESID 24 (V): H 8.992 8.992 8.502 0.490 RESID 25 (L): N 126.449 126.449 129.354 -2.905 RESID 25 (L): C 174.669 174.669 175.677 -1.008 RESID 25 (L): CA 52.247 52.247 53.382 -1.135 RESID 25 (L): CB 44.162 44.162 42.041 2.121 RESID 25 (L): H 9.281 9.281 8.575 0.706 RESID 26 (K): N 120.574 120.574 125.250 -4.676 RESID 26 (K): C 175.637 175.637 175.054 0.583 RESID 26 (K): CA 53.665 53.665 55.161 -1.496 RESID 26 (K): CB 36.820 36.820 34.490 2.330 RESID 26 (K): H 8.832 8.832 8.651 0.181 RESID 27 (C): N 126.079 126.079 128.026 -1.947 RESID 27 (C): C 172.527 172.527 174.137 -1.610 RESID 27 (C): CA 52.428 52.428 58.231 -5.803 RESID 27 (C): CB 44.628 44.628 27.079 17.549 RESID 27 (C): H 8.709 8.709 8.902 -0.193 RESID 28 (T): N 122.887 122.887 123.097 -0.210 RESID 28 (T): C 172.844 172.844 173.251 -0.407 RESID 28 (T): CA 64.228 64.228 63.974 0.254 RESID 28 (T): CB 68.222 68.222 69.333 -1.111 RESID 28 (T): H 8.086 8.086 8.461 -0.375 RESID 29 (L): N 127.761 127.761 128.792 -1.031 RESID 29 (L): CA 50.361 50.361 51.056 -0.695 RESID 29 (L): CB 39.791 39.791 43.757 -3.966 RESID 29 (L): H 8.452 8.452 7.993 0.459 RESID 30 (P): C 174.451 174.451 176.024 -1.573 RESID 31 (D): N 120.693 120.693 123.655 -2.962 RESID 31 (D): C 175.442 175.442 175.246 0.196 RESID 31 (D): CA 52.922 52.922 54.022 -1.100 RESID 31 (D): CB 38.245 38.245 39.417 -1.172 RESID 31 (D): H 8.380 8.380 8.539 -0.159 RESID 32 (V): N 127.962 127.962 121.786 6.176 RESID 32 (V): C 173.841 173.841 175.671 -1.830 RESID 32 (V): CA 60.968 60.968 61.977 -1.009 RESID 32 (V): CB 33.402 33.402 33.050 0.352 RESID 32 (V): H 7.195 7.195 7.727 -0.532 RESID 33 (K): N 127.967 127.967 129.509 -1.542 RESID 33 (K): C 176.805 176.805 175.868 0.937 RESID 33 (K): CA 54.758 54.758 55.884 -1.126 RESID 33 (K): CB 30.073 30.073 31.130 -1.057 RESID 33 (K): H 8.375 8.375 8.823 -0.448 RESID 34 (V): N 110.772 110.772 115.635 -4.863 RESID 34 (V): C 174.766 174.766 174.224 0.542 RESID 34 (V): CA 56.939 56.939 58.979 -2.040 RESID 34 (V): CB 34.674 34.674 35.414 -0.740 RESID 34 (V): H 6.445 6.445 7.805 -1.360 RESID 35 (N): N 123.757 123.757 121.271 2.486 RESID 35 (N): C 173.218 173.218 174.229 -1.011 RESID 35 (N): CA 53.636 53.636 53.337 0.299 RESID 35 (N): CB 36.128 36.128 36.848 -0.720 RESID 35 (N): H 8.723 8.723 8.794 -0.071 RESID 36 (A): N 124.355 124.355 126.701 -2.346 RESID 36 (A): C 175.731 175.731 174.891 0.840 RESID 36 (A): H 7.176 7.176 8.036 -0.860 RESID 37 (S): N 116.842 116.842 113.841 3.001 RESID 37 (S): C 173.137 173.137 173.216 -0.079 RESID 37 (S): CA 56.592 56.592 56.571 0.021 RESID 37 (S): CB 65.760 65.760 66.600 -0.841 RESID 37 (S): H 8.185 8.185 8.012 0.173 RESID 38 (W): N 123.519 123.519 120.416 3.103 RESID 38 (W): C 174.100 174.100 176.257 -2.157 RESID 38 (W): CA 54.834 54.834 55.724 -0.890 RESID 38 (W): CB 28.594 28.594 34.085 -5.491 RESID 38 (W): H 8.895 8.895 8.981 -0.086 RESID 39 (T): N 120.476 120.476 119.205 1.271 RESID 39 (T): C 174.400 174.400 173.647 0.753 RESID 39 (T): CA 61.580 61.580 61.574 0.006 RESID 39 (T): CB 70.182 70.182 70.196 -0.014 RESID 39 (T): H 9.073 9.073 8.989 0.084 RESID 40 (L): N 129.561 129.561 128.408 1.153 RESID 40 (L): C 173.008 173.008 175.535 -2.527 RESID 40 (L): H 10.036 10.036 9.261 0.775 RESID 41 (E): N 126.217 126.217 124.022 2.195 RESID 41 (E): C 174.208 174.208 175.129 -0.921 RESID 41 (E): CA 53.151 53.151 54.105 -0.954 RESID 41 (E): CB 31.092 31.092 32.898 -1.806 RESID 41 (E): H 8.504 8.504 8.339 0.165 RESID 42 (W): N 131.942 131.942 127.379 4.563 RESID 42 (W): C 174.332 174.332 175.892 -1.560 RESID 42 (W): CA 55.084 55.084 56.717 -1.633 RESID 42 (W): CB 27.913 27.913 29.626 -1.713 RESID 42 (W): H 9.446 9.446 9.114 0.332 RESID 43 (V): N 127.871 127.871 124.259 3.612 RESID 43 (V): C 175.693 175.693 175.029 0.664 RESID 43 (V): CA 62.219 62.219 60.967 1.252 RESID 43 (V): CB 31.454 31.454 34.643 -3.189 RESID 43 (V): H 9.065 9.065 9.166 -0.101 RESID 44 (V): N 129.882 129.882 126.584 3.298 RESID 44 (V): C 176.740 176.740 176.203 0.537 RESID 44 (V): CA 61.175 61.175 61.146 0.029 RESID 44 (V): CB 28.485 28.485 32.342 -3.857 RESID 44 (V): H 8.895 8.895 8.893 0.002 RESID 45 (V): N 125.719 125.719 129.296 -3.577 RESID 45 (V): C 179.320 179.320 176.398 2.922 RESID 45 (V): CA 66.862 66.862 65.801 1.061 RESID 45 (V): CB 31.205 31.205 32.110 -0.905 RESID 45 (V): H 7.462 7.462 8.057 -0.595 RESID 46 (N): N 114.964 114.964 115.447 -0.483 RESID 46 (N): C 175.545 175.545 176.184 -0.639 RESID 46 (N): CA 54.810 54.810 55.021 -0.211 RESID 46 (N): CB 36.077 36.077 38.673 -2.596 RESID 46 (N): H 8.550 8.550 7.647 0.903 RESID 47 (L): N 117.360 117.360 116.790 0.570 RESID 47 (L): C 175.920 175.920 176.715 -0.795 RESID 47 (L): CA 53.266 53.266 54.815 -1.548 RESID 47 (L): CB 41.645 41.645 42.571 -0.926 RESID 47 (L): H 7.023 7.023 7.608 -0.585 RESID 48 (H): N 116.042 116.042 116.263 -0.221 RESID 48 (H): C 172.021 172.021 173.948 -1.927 RESID 48 (H): CA 55.594 55.594 57.135 -1.541 RESID 48 (H): CB 26.230 26.230 26.582 -0.352 RESID 48 (H): H 7.581 7.581 7.822 -0.241 RESID 49 (T): N 107.923 107.923 110.869 -2.946 RESID 49 (T): C 171.828 171.828 172.192 -0.364 RESID 49 (T): CA 58.493 58.493 61.122 -2.629 RESID 49 (T): CB 68.152 68.152 71.109 -2.957 RESID 49 (T): H 7.011 7.011 7.723 -0.712 RESID 50 (S): N 114.393 114.393 116.096 -1.703 RESID 50 (S): C 172.904 172.904 173.439 -0.535 RESID 50 (S): CA 55.318 55.318 56.342 -1.024 RESID 50 (S): CB 66.748 66.748 65.151 1.597 RESID 50 (S): H 8.066 8.066 8.434 -0.368 RESID 51 (V): N 123.100 123.100 125.194 -2.094 RESID 51 (V): C 176.585 176.585 176.128 0.457 RESID 51 (V): CA 63.214 63.214 63.741 -0.527 RESID 51 (V): CB 31.351 31.351 32.309 -0.958 RESID 51 (V): H 8.667 8.667 8.729 -0.062 RESID 52 (D): N 129.313 129.313 123.102 6.211 RESID 52 (D): C 173.916 173.916 175.541 -1.625 RESID 52 (D): CA 56.742 56.742 54.069 2.672 RESID 52 (D): CB 39.928 39.928 40.777 -0.849 RESID 52 (D): H 9.402 9.402 8.625 0.777 RESID 53 (V): N 118.437 118.437 118.980 -0.543 RESID 53 (V): C 175.402 175.402 174.939 0.463 RESID 53 (V): CA 59.768 59.768 60.825 -1.057 RESID 53 (V): CB 34.846 34.846 34.827 0.019 RESID 53 (V): H 7.080 7.080 7.444 -0.364 RESID 54 (T): N 115.972 115.972 117.325 -1.353 RESID 54 (T): C 174.081 174.081 174.039 0.042 RESID 54 (T): CA 58.682 58.682 59.770 -1.088 RESID 54 (T): CB 70.590 70.590 71.916 -1.327 RESID 54 (T): H 9.682 9.682 9.231 0.451 RESID 55 (S): N 117.493 117.493 118.365 -0.872 RESID 55 (S): C 172.532 172.532 173.416 -0.884 RESID 55 (S): CA 58.440 58.440 58.334 0.106 RESID 55 (S): CB 64.406 64.406 65.349 -0.943 RESID 55 (S): H 9.115 9.115 8.770 0.345 RESID 56 (Y): N 127.570 127.570 124.494 3.076 RESID 56 (Y): C 173.235 173.235 175.632 -2.397 RESID 56 (Y): CA 58.291 58.291 56.664 1.627 RESID 56 (Y): CB 40.634 40.634 40.627 0.007 RESID 56 (Y): H 8.706 8.706 9.219 -0.513 RESID 57 (Y): N 126.921 126.921 121.494 5.427 RESID 57 (Y): C 175.189 175.189 175.194 -0.005 RESID 57 (Y): CA 54.410 54.410 56.507 -2.097 RESID 57 (Y): CB 40.543 40.543 42.679 -2.136 RESID 57 (Y): H 9.160 9.160 9.749 -0.589 RESID 58 (E): N 114.689 114.689 121.129 -6.440 RESID 58 (E): C 176.098 176.098 174.857 1.241 RESID 58 (E): CA 55.321 55.321 55.536 -0.215 RESID 58 (E): CB 33.997 33.997 34.085 -0.088 RESID 58 (E): H 7.814 7.814 8.967 -1.153 RESID 59 (S): N 118.144 118.144 120.814 -2.670 RESID 59 (S): C 172.474 172.474 173.165 -0.691 RESID 59 (S): CA 56.261 56.261 56.468 -0.207 RESID 59 (S): CB 67.299 67.299 64.945 2.354 RESID 59 (S): H 9.059 9.059 8.598 0.461 RESID 60 (S): N 120.314 120.314 114.298 6.016 RESID 60 (S): CA 56.956 56.956 56.472 0.484 RESID 60 (S): CB 65.027 65.027 63.854 1.173 RESID 60 (S): H 9.489 9.489 8.633 0.856 RESID 61 (P): C 175.753 175.753 176.939 -1.186 RESID 62 (N): N 110.807 110.807 111.660 -0.853 RESID 62 (N): C 174.630 174.630 174.654 -0.024 RESID 62 (N): CA 51.410 51.410 53.507 -2.097 RESID 62 (N): CB 39.956 39.956 40.836 -0.880 RESID 62 (N): H 7.693 7.693 7.961 -0.268 RESID 63 (S): N 115.903 115.903 116.098 -0.195 RESID 63 (S): C 171.926 171.926 173.618 -1.692 RESID 63 (S): CA 57.927 57.927 56.910 1.017 RESID 63 (S): CB 64.472 64.472 64.731 -0.259 RESID 63 (S): H 7.636 7.636 8.200 -0.564 RESID 64 (E): N 128.229 128.229 125.748 2.481 RESID 64 (E): CA 55.327 55.327 54.496 0.831 RESID 64 (E): CB 25.436 25.436 29.942 -4.506 RESID 64 (E): H 9.432 9.432 8.689 0.743 RESID 65 (P): C 175.912 175.912 176.345 -0.433 RESID 66 (R): N 125.093 125.093 123.677 1.416 RESID 66 (R): C 175.221 175.221 174.830 0.391 RESID 66 (R): CA 53.753 53.753 53.647 0.106 RESID 66 (R): CB 32.172 32.172 33.788 -1.616 RESID 66 (R): H 8.054 8.054 8.731 -0.677 RESID 67 (F): N 126.028 126.028 124.103 1.925 RESID 67 (F): C 174.478 174.478 175.317 -0.839 RESID 67 (F): CA 58.896 58.896 58.362 0.534 RESID 67 (F): CB 38.054 38.054 38.756 -0.702 RESID 67 (F): H 9.078 9.078 8.791 0.287 RESID 68 (L): N 127.080 127.080 129.128 -2.048 RESID 68 (L): C 175.994 175.994 175.274 0.720 RESID 68 (L): CA 54.872 54.872 55.995 -1.123 RESID 68 (L): CB 44.775 44.775 43.187 1.588 RESID 68 (L): H 8.477 8.477 8.402 0.075 RESID 69 (R): N 111.037 111.037 111.138 -0.101 RESID 69 (R): C 172.738 172.738 173.602 -0.864 RESID 69 (R): CA 54.926 54.926 54.515 0.411 RESID 69 (R): CB 29.729 29.729 32.127 -2.398 RESID 69 (R): H 6.560 6.560 7.040 -0.480 RESID 70 (A): N 124.959 124.959 123.828 1.131 RESID 70 (A): C 177.538 177.538 176.646 0.892 RESID 70 (A): CA 50.155 50.155 50.849 -0.694 RESID 70 (A): CB 18.600 18.600 20.998 -2.398 RESID 70 (A): H 8.749 8.749 8.579 0.170 RESID 71 (I): N 120.318 120.318 123.141 -2.823 RESID 71 (I): C 174.971 174.971 175.194 -0.223 RESID 71 (I): CA 59.181 59.181 59.800 -0.619 RESID 71 (I): CB 40.500 40.500 42.087 -1.587 RESID 71 (I): H 8.532 8.532 9.062 -0.530 RESID 72 (L): N 124.858 124.858 125.800 -0.942 RESID 72 (L): C 176.383 176.383 177.145 -0.762 RESID 72 (L): CA 56.146 56.146 55.135 1.011 RESID 72 (L): CB 40.535 40.535 41.654 -1.119 RESID 72 (L): H 8.370 8.370 8.450 -0.080 RESID 73 (N): N 118.206 118.206 121.184 -2.978 RESID 73 (N): C 174.181 174.181 175.172 -0.991 RESID 73 (N): CA 50.689 50.689 52.530 -1.841 RESID 73 (N): CB 36.110 36.110 37.030 -0.920 RESID 73 (N): H 8.220 8.220 8.449 -0.229 RESID 74 (F): N 123.331 123.331 121.831 1.500 RESID 74 (F): C 176.458 176.458 176.140 0.318 RESID 74 (F): CA 59.394 59.394 60.321 -0.927 RESID 74 (F): CB 39.548 39.548 39.373 0.175 RESID 74 (F): H 7.606 7.606 8.023 -0.417 RESID 75 (T): N 109.350 109.350 110.960 -1.610 RESID 75 (T): H 7.826 7.826 7.866 -0.040 RESID 76 (P): C 176.832 176.832 177.019 -0.187 RESID 77 (M): N 122.265 122.265 115.639 6.626 RESID 77 (M): C 176.515 176.515 176.603 -0.088 RESID 77 (M): CA 55.525 55.525 55.163 0.362 RESID 77 (M): CB 30.039 30.039 31.939 -1.901 RESID 77 (M): H 8.404 8.404 8.639 -0.235 RESID 78 (H): N 123.575 123.575 119.580 3.995 RESID 78 (H): C 175.951 175.951 175.818 0.133 RESID 78 (H): CA 55.574 55.574 55.229 0.345 RESID 78 (H): CB 29.895 29.895 27.554 2.341 RESID 78 (H): H 8.469 8.469 8.059 0.410 RESID 80 (L): C 177.711 177.711 177.103 0.608 RESID 81 (R): N 119.707 119.707 121.395 -1.688 RESID 81 (R): C 177.060 177.060 176.181 0.879 RESID 81 (R): H 8.368 8.368 8.366 0.002 RESID 82 (T): N 114.163 114.163 111.694 2.469 RESID 82 (T): C 174.712 174.712 174.693 0.019 RESID 82 (T): CA 62.533 62.533 62.883 -0.350 RESID 82 (T): H 7.936 7.936 8.411 -0.475 RESID 83 (K): N 121.875 121.875 122.119 -0.244 RESID 83 (K): C 175.855 175.855 175.753 0.102 RESID 83 (K): CA 55.700 55.700 54.633 1.067 RESID 83 (K): CB 32.322 32.322 33.694 -1.372 RESID 83 (K): H 8.092 8.092 8.022 0.070 RESID 84 (N): N 118.272 118.272 119.865 -1.593 RESID 84 (N): C 176.216 176.216 174.950 1.266 RESID 84 (N): CA 52.602 52.602 52.949 -0.347 RESID 84 (N): CB 38.706 38.706 38.977 -0.271 RESID 84 (N): H 8.163 8.163 8.499 -0.336 RESID 85 (L): N 123.394 123.394 122.210 1.184 RESID 85 (L): C 176.987 176.987 177.187 -0.200 RESID 85 (L): CA 54.266 54.266 54.457 -0.191 RESID 85 (L): CB 40.497 40.497 43.013 -2.516 RESID 85 (L): H 8.382 8.382 8.395 -0.013 RESID 86 (L): N 122.330 122.330 122.606 -0.276 RESID 86 (L): C 175.867 175.867 176.370 -0.503 RESID 86 (L): CA 54.615 54.615 54.719 -0.104 RESID 86 (L): CB 42.488 42.488 41.715 0.773 RESID 86 (L): H 8.350 8.350 8.347 0.003 RESID 87 (K): N 121.964 121.964 122.957 -0.993 RESID 87 (K): C 179.215 179.215 177.885 1.330 RESID 87 (K): CA 54.413 54.413 54.512 -0.099 RESID 87 (K): CB 35.919 35.919 34.596 1.323 RESID 87 (K): H 9.560 9.560 8.676 0.884 RESID 88 (V): N 124.714 124.714 120.810 3.904 RESID 88 (V): C 181.289 181.289 178.194 3.095 RESID 88 (V): CA 66.731 66.731 66.464 0.267 RESID 88 (V): CB 30.096 30.096 31.922 -1.826 RESID 88 (V): H 8.331 8.331 8.970 -0.639 RESID 89 (K): N 119.721 119.721 118.084 1.637 RESID 89 (K): C 176.988 176.988 176.448 0.540 RESID 89 (K): CA 54.733 54.733 58.545 -3.812 RESID 89 (K): CB 30.437 30.437 31.675 -1.238 RESID 89 (K): H 8.356 8.356 8.328 0.028 RESID 90 (D): N 117.057 117.057 117.096 -0.039 RESID 90 (D): C 174.938 174.938 176.006 -1.068 RESID 90 (D): CA 54.722 54.722 54.460 0.262 RESID 90 (D): CB 42.585 42.585 41.771 0.814 RESID 90 (D): H 7.613 7.613 7.802 -0.189 RESID 91 (G): N 104.457 104.457 105.827 -1.370 RESID 91 (G): C 172.136 172.136 173.502 -1.366 RESID 91 (G): CA 44.478 44.478 45.113 -0.635 RESID 91 (G): H 8.078 8.078 8.125 -0.047 RESID 92 (F): N 117.903 117.903 119.975 -2.072 RESID 92 (F): C 173.925 173.925 174.317 -0.392 RESID 92 (F): CA 56.773 56.773 56.633 0.140 RESID 92 (F): CB 42.583 42.583 40.394 2.189 RESID 92 (F): H 7.038 7.038 7.689 -0.651 RESID 93 (Q): N 123.497 123.497 123.968 -0.471 RESID 93 (Q): C 173.550 173.550 174.195 -0.645 RESID 93 (Q): CA 53.751 53.751 54.086 -0.335 RESID 93 (Q): CB 33.893 33.893 32.797 1.096 RESID 93 (Q): H 8.716 8.716 8.431 0.285 RESID 94 (V): N 130.740 130.740 129.008 1.732 RESID 94 (V): C 176.502 176.502 175.176 1.326 RESID 94 (V): CA 61.531 61.531 61.229 0.302 RESID 94 (V): CB 32.147 32.147 32.938 -0.791 RESID 94 (V): H 9.180 9.180 8.719 0.461 RESID 95 (D): N 128.925 128.925 128.308 0.617 RESID 95 (D): C 175.655 175.655 175.614 0.041 RESID 95 (D): CA 54.302 54.302 54.575 -0.273 RESID 95 (D): CB 40.101 40.101 41.852 -1.751 RESID 95 (D): H 8.397 8.397 8.313 0.084 RESID 96 (N): N 126.934 126.934 124.703 2.231 RESID 96 (N): C 176.193 176.193 174.708 1.485 RESID 96 (N): CA 51.702 51.702 52.529 -0.827 RESID 96 (N): CB 38.784 38.784 39.561 -0.777 RESID 96 (N): H 8.367 8.367 8.730 -0.363 RESID 97 (S): N 117.606 117.606 114.687 2.919 RESID 97 (S): C 176.522 176.522 174.528 1.994 RESID 97 (S): CA 58.237 58.237 57.093 1.143 RESID 97 (S): CB 63.473 63.473 64.728 -1.254 RESID 97 (S): H 8.645 8.645 8.786 -0.141 RESID 98 (T): N 115.391 115.391 116.882 -1.491 RESID 98 (T): C 175.591 175.591 175.224 0.367 RESID 98 (T): CA 61.477 61.477 62.306 -0.829 RESID 98 (T): CB 68.670 68.670 68.842 -0.172 RESID 98 (T): H 8.722 8.722 8.850 -0.128 RESID 99 (D): N 120.196 120.196 121.441 -1.245 RESID 99 (D): C 176.485 176.485 177.274 -0.789 RESID 99 (D): CA 54.177 54.177 55.547 -1.370 RESID 99 (D): CB 42.256 42.256 41.252 1.004 RESID 99 (D): H 8.326 8.326 8.193 0.133 RESID 100 (N): N 118.377 118.377 118.343 0.034 RESID 100 (N): C 176.916 176.916 176.596 0.320 RESID 100 (N): CA 52.768 52.768 54.452 -1.684 RESID 100 (N): CB 37.948 37.948 39.099 -1.151 RESID 100 (N): H 7.905 7.905 8.020 -0.115 RESID 101 (G): N 110.470 110.470 104.571 5.899 RESID 101 (G): C 173.824 173.824 174.802 -0.978 RESID 101 (G): CA 45.458 45.458 45.330 0.128 RESID 101 (G): H 8.450 8.450 8.627 -0.177 RESID 102 (N): N 121.816 121.816 119.973 1.843 RESID 102 (N): C 174.402 174.402 174.609 -0.207 RESID 102 (N): CA 51.446 51.446 52.194 -0.748 RESID 102 (N): CB 40.494 40.494 38.716 1.778 RESID 102 (N): H 8.707 8.707 8.508 0.199 RESID 103 (G): N 108.784 108.784 107.266 1.518 RESID 103 (G): C 174.814 174.814 173.993 0.821 RESID 103 (G): CA 47.206 47.206 45.509 1.697 RESID 103 (G): H 7.977 7.977 7.992 -0.015 RESID 104 (G): N 114.736 114.736 113.907 0.829 RESID 104 (G): C 174.470 174.470 174.603 -0.133 RESID 104 (G): CA 45.274 45.274 44.761 0.513 RESID 104 (G): H 8.589 8.589 8.472 0.117 RESID 105 (N): N 120.001 120.001 120.414 -0.413 RESID 105 (N): C 171.914 171.914 173.054 -1.140 RESID 105 (N): CA 52.052 52.052 53.236 -1.184 RESID 105 (N): CB 36.579 36.579 40.199 -3.620 RESID 105 (N): H 7.561 7.561 8.106 -0.545 RESID 106 (L): N 122.396 122.396 121.676 0.720 RESID 106 (L): C 175.196 175.196 174.711 0.485 RESID 106 (L): CA 52.957 52.957 53.070 -0.113 RESID 106 (L): CB 41.741 41.741 43.384 -1.643 RESID 106 (L): H 7.775 7.775 7.381 0.394 RESID 107 (Y): N 123.722 123.722 125.845 -2.123 RESID 107 (Y): C 175.955 175.955 175.851 0.104 RESID 107 (Y): CA 55.879 55.879 56.899 -1.020 RESID 107 (Y): CB 39.562 39.562 39.308 0.254 RESID 107 (Y): H 9.210 9.210 9.064 0.146 RESID 108 (V): N 121.472 121.472 123.814 -2.342 RESID 108 (V): C 177.065 177.065 175.134 1.931 RESID 108 (V): CA 60.035 60.035 60.814 -0.779 RESID 108 (V): CB 32.041 32.041 32.712 -0.671 RESID 108 (V): H 8.991 8.991 8.702 0.289 RESID 109 (Y): N 129.064 129.064 127.833 1.231 RESID 109 (Y): CA 57.187 57.187 56.642 0.545 RESID 109 (Y): CB 37.223 37.223 38.386 -1.163 RESID 109 (Y): H 9.242 9.242 8.359 0.883 RESID 110 (P): C 176.067 176.067 177.079 -1.012 RESID 111 (N): N 112.749 112.749 114.459 -1.710 RESID 111 (N): C 175.296 175.296 175.131 0.165 RESID 111 (N): CA 52.972 52.972 53.912 -0.940 RESID 111 (N): CB 36.505 36.505 38.014 -1.509 RESID 111 (N): H 8.031 8.031 8.416 -0.385 RESID 112 (A): N 124.990 124.990 122.594 2.396 RESID 112 (A): C 178.295 178.295 177.060 1.235 RESID 112 (A): CA 52.211 52.211 51.820 0.391 RESID 112 (A): CB 18.690 18.690 19.373 -0.683 RESID 112 (A): H 7.678 7.678 7.586 0.092 RESID 113 (T): N 116.898 116.898 115.958 0.940 RESID 113 (T): C 175.601 175.601 176.161 -0.560 RESID 113 (T): CA 63.391 63.391 62.993 0.398 RESID 113 (T): CB 69.220 69.220 69.825 -0.605 RESID 113 (T): H 8.530 8.530 8.161 0.369 RESID 114 (T): N 122.908 122.908 119.113 3.795 RESID 114 (T): C 175.178 175.178 176.760 -1.582 RESID 114 (T): CA 63.941 63.941 65.227 -1.286 RESID 114 (T): CB 68.628 68.628 68.593 0.035 RESID 114 (T): H 8.530 8.530 8.517 0.013 RESID 115 (G): N 114.662 114.662 108.098 6.564 RESID 115 (G): C 175.853 175.853 176.239 -0.386 RESID 115 (G): CA 45.060 45.060 46.784 -1.724 RESID 115 (G): H 8.822 8.822 8.569 0.253 RESID 116 (S): N 118.029 118.029 118.496 -0.467 RESID 116 (S): C 176.740 176.740 176.230 0.510 RESID 116 (S): CA 61.370 61.370 60.736 0.634 RESID 116 (S): CB 62.652 62.652 62.920 -0.268 RESID 116 (S): H 8.138 8.138 7.865 0.273 RESID 117 (A): N 124.981 124.981 124.968 0.013 RESID 117 (A): C 178.629 178.629 178.788 -0.159 RESID 117 (A): CA 54.730 54.730 54.802 -0.072 RESID 117 (A): CB 17.293 17.293 18.463 -1.170 RESID 117 (A): H 8.787 8.787 7.604 1.183 RESID 118 (D): N 115.338 115.338 116.693 -1.355 RESID 118 (D): C 176.339 176.339 177.598 -1.259 RESID 118 (D): CA 55.247 55.247 56.061 -0.814 RESID 118 (D): CB 40.254 40.254 41.724 -1.470 RESID 118 (D): H 7.937 7.937 7.897 0.040 RESID 119 (S): N 115.239 115.239 114.345 0.894 RESID 119 (S): C 173.992 173.992 175.145 -1.153 RESID 119 (S): CA 57.490 57.490 59.057 -1.567 RESID 119 (S): CB 64.406 64.406 64.553 -0.147 RESID 119 (S): H 7.831 7.831 7.482 0.349 RESID 120 (V): N 124.259 124.259 124.652 -0.393 RESID 120 (V): C 175.395 175.395 175.056 0.339 RESID 120 (V): CA 62.132 62.132 63.196 -1.064 RESID 120 (V): CB 31.292 31.292 32.484 -1.192 RESID 120 (V): H 7.360 7.360 7.767 -0.407 RESID 121 (R): N 129.213 129.213 126.264 2.949 RESID 121 (R): C 174.280 174.280 174.030 0.250 RESID 121 (R): CA 55.023 55.023 52.741 2.282 RESID 121 (R): CB 33.303 33.303 34.222 -0.919 RESID 121 (R): H 9.752 9.752 8.862 0.890 RESID 122 (C): N 119.036 119.036 122.513 -3.477 RESID 122 (C): C 174.282 174.282 173.576 0.706 RESID 122 (C): CA 54.809 54.809 57.228 -2.419 RESID 122 (C): CB 46.263 46.263 27.191 19.073 RESID 122 (C): H 8.568 8.568 8.428 0.140 RESID 123 (R): N 124.532 124.532 130.059 -5.527 RESID 123 (R): C 175.100 175.100 174.496 0.604 RESID 123 (R): CA 55.158 55.158 55.565 -0.407 RESID 123 (R): CB 30.910 30.910 31.498 -0.588 RESID 123 (R): H 9.099 9.099 8.764 0.335 RESID 124 (L): N 132.168 132.168 128.963 3.205 RESID 124 (L): C 173.758 173.758 174.479 -0.721 RESID 124 (L): H 10.076 10.076 9.171 0.905 RESID 125 (R): N 128.271 128.271 129.392 -1.121 RESID 125 (R): C 175.505 175.505 174.398 1.107 RESID 125 (R): CA 53.601 53.601 54.272 -0.670 RESID 125 (R): CB 30.799 30.799 32.146 -1.347 RESID 125 (R): H 9.086 9.086 9.111 -0.025 RESID 126 (M): N 108.020 108.020 128.561 -20.541 RESID 126 (M): C 174.911 174.911 173.721 1.190 RESID 126 (M): CA 54.118 54.118 54.387 -0.269 RESID 126 (M): CB 33.459 33.459 35.463 -2.004 RESID 126 (M): H 9.003 9.003 8.936 0.067 RESID 127 (C): N 126.794 126.794 127.058 -0.264 RESID 127 (C): CA 52.185 52.185 55.740 -3.555 RESID 127 (C): CB 46.262 46.262 26.096 20.166 RESID 127 (C): H 8.849 8.849 8.742 0.107 RESID 128 (P): C 174.880 174.880 175.382 -0.502 RESID 129 (W): N 118.064 118.064 123.002 -4.938 RESID 129 (W): C 173.252 173.252 175.908 -2.656 RESID 129 (W): CA 55.336 55.336 55.851 -0.515 RESID 129 (W): CB 32.046 32.046 33.676 -1.630 RESID 129 (W): H 7.775 7.775 8.782 -1.007 RESID 130 (T): N 112.900 112.900 112.484 0.416 RESID 130 (T): C 172.690 172.690 174.362 -1.672 RESID 130 (T): CA 58.923 58.923 59.981 -1.058 RESID 130 (T): CB 69.380 69.380 71.694 -2.314 RESID 130 (T): H 8.810 8.810 8.787 0.023 RESID 131 (S): N 122.448 122.448 120.011 2.437 RESID 131 (S): C 174.399 174.399 174.731 -0.332 RESID 131 (S): CA 58.582 58.582 59.120 -0.538 RESID 131 (S): CB 63.356 63.356 63.345 0.011 RESID 131 (S): H 8.898 8.898 8.762 0.136 RESID 132 (N): N 124.196 124.196 121.696 2.500 RESID 132 (N): C 175.577 175.577 175.856 -0.279 RESID 132 (N): CA 52.167 52.167 51.822 0.345 RESID 132 (N): CB 38.071 38.071 38.734 -0.663 RESID 132 (N): H 8.785 8.785 7.713 1.072 RESID 133 (S): N 120.691 120.691 122.916 -2.225 RESID 133 (S): C 174.574 174.574 175.256 -0.682 RESID 133 (S): CA 59.820 59.820 59.808 0.012 RESID 133 (S): CB 62.342 62.342 62.903 -0.561 RESID 133 (S): H 8.580 8.580 8.614 -0.034 RESID 134 (K): N 119.450 119.450 119.599 -0.149 RESID 134 (K): C 176.698 176.698 177.042 -0.344 RESID 134 (K): CA 55.687 55.687 57.017 -1.330 RESID 134 (K): CB 31.360 31.360 32.585 -1.225 RESID 134 (K): H 7.904 7.904 7.855 0.049 RESID 135 (M): N 121.695 121.695 119.240 2.455 RESID 135 (M): C 175.354 175.354 176.705 -1.351 RESID 135 (M): CA 55.498 55.498 56.222 -0.724 RESID 135 (M): CB 33.295 33.295 33.461 -0.166 RESID 135 (M): H 7.343 7.343 7.502 -0.159 RESID 136 (T): N 114.220 114.220 111.455 2.765 RESID 136 (T): C 173.806 173.806 173.273 0.533 RESID 136 (T): CA 61.228 61.228 61.252 -0.024 RESID 136 (T): CB 69.201 69.201 69.461 -0.260 RESID 136 (T): H 8.633 8.633 8.566 0.067 RESID 137 (A): N 125.205 125.205 122.208 2.997 RESID 137 (A): C 173.600 173.600 175.068 -1.468 RESID 137 (A): CA 49.842 49.842 50.194 -0.353 RESID 137 (A): CB 19.128 19.128 20.484 -1.356 RESID 137 (A): H 7.637 7.637 7.409 0.228 RESID 138 (P): C 175.117 175.117 175.822 -0.705 RESID 139 (D): N 121.528 121.528 120.485 1.043 RESID 139 (D): C 174.966 174.966 177.061 -2.095 RESID 139 (D): CA 51.577 51.577 52.005 -0.429 RESID 139 (D): CB 40.743 40.743 41.385 -0.642 RESID 139 (D): H 7.299 7.299 8.086 -0.787 RESID 140 (E): N 118.631 118.631 119.848 -1.217 RESID 140 (E): C 178.914 178.914 178.425 0.489 RESID 140 (E): CA 59.806 59.806 60.447 -0.641 RESID 140 (E): CB 28.518 28.518 29.683 -1.165 RESID 140 (E): H 8.524 8.524 8.679 -0.155 RESID 141 (E): N 119.900 119.900 119.232 0.668 RESID 141 (E): C 178.162 178.162 178.991 -0.829 RESID 141 (E): CA 58.649 58.649 59.401 -0.752 RESID 141 (E): CB 28.407 28.407 29.319 -0.912 RESID 141 (E): H 8.116 8.116 8.495 -0.379 RESID 142 (M): N 121.303 121.303 118.781 2.522 RESID 142 (M): C 178.689 178.689 178.971 -0.282 RESID 142 (M): CA 59.370 59.370 59.514 -0.144 RESID 142 (M): CB 33.252 33.252 32.824 0.428 RESID 142 (M): H 7.989 7.989 9.027 -1.038 RESID 143 (L): N 117.901 117.901 118.841 -0.940 RESID 143 (L): C 180.619 180.619 178.264 2.355 RESID 143 (L): CA 57.813 57.813 57.591 0.222 RESID 143 (L): CB 40.269 40.269 41.659 -1.390 RESID 143 (L): H 8.485 8.485 8.228 0.257 RESID 144 (R): N 120.175 120.175 118.037 2.138 RESID 144 (R): C 180.648 180.648 178.584 2.064 RESID 144 (R): CA 59.250 59.250 59.454 -0.204 RESID 144 (R): CB 28.925 28.925 30.413 -1.488 RESID 144 (R): H 7.900 7.900 8.277 -0.377 RESID 145 (K): N 119.936 119.936 118.516 1.420 RESID 145 (K): C 178.813 178.813 179.306 -0.493 RESID 145 (K): CA 58.624 58.624 59.317 -0.693 RESID 145 (K): CB 32.063 32.063 32.433 -0.370 RESID 145 (K): H 7.850 7.850 8.211 -0.361 RESID 146 (M): N 115.986 115.986 117.671 -1.685 RESID 146 (M): C 176.094 176.094 176.691 -0.597 RESID 146 (M): CA 55.267 55.267 56.389 -1.122 RESID 146 (M): CB 32.898 32.898 32.336 0.562 RESID 146 (M): H 7.776 7.776 8.299 -0.523 RESID 147 (S): N 119.679 119.679 116.665 3.014 RESID 147 (S): C 175.114 175.114 176.206 -1.092 RESID 147 (S): CA 62.736 62.736 62.004 0.732 RESID 147 (S): CB 62.105 62.105 62.880 -0.775 RESID 147 (S): H 7.430 7.430 7.881 -0.451 RESID 148 (E): N 117.968 117.968 121.836 -3.868 RESID 148 (E): C 179.313 179.313 177.699 1.614 RESID 148 (E): CA 59.075 59.075 58.693 0.382 RESID 148 (E): CB 29.538 29.538 29.495 0.043 RESID 148 (E): H 9.216 9.216 7.993 1.223 RESID 149 (V): N 115.349 115.349 117.991 -2.642 RESID 149 (V): C 176.790 176.790 177.784 -0.994 RESID 149 (V): CA 63.864 63.864 64.728 -0.864 RESID 149 (V): H 7.325 7.325 7.688 -0.363 RESID 150 (L): N 119.724 119.724 120.674 -0.950 RESID 150 (L): C 178.010 178.010 178.011 -0.001 RESID 150 (L): CA 57.209 57.209 57.647 -0.438 RESID 150 (L): CB 39.426 39.426 41.402 -1.976 RESID 150 (L): H 7.387 7.387 8.352 -0.965 RESID 151 (N): N 112.853 112.853 116.315 -3.462 RESID 151 (N): C 176.682 176.682 174.609 2.073 RESID 151 (N): CA 53.090 53.090 53.456 -0.366 RESID 151 (N): CB 38.296 38.296 38.557 -0.261 RESID 151 (N): H 7.593 7.593 7.729 -0.136 RESID 152 (L): N 122.057 122.057 122.178 -0.121 RESID 152 (L): CA 53.453 53.453 52.193 1.260 RESID 152 (L): CB 39.589 39.589 41.681 -2.092 RESID 152 (L): H 7.193 7.193 7.623 -0.430 RESID 153 (P): C 177.670 177.670 175.552 2.118 RESID 154 (N): N 121.894 121.894 120.086 1.808 RESID 154 (N): C 176.786 176.786 174.391 2.395 RESID 154 (N): CA 52.757 52.757 52.762 -0.005 RESID 154 (N): CB 37.829 37.829 39.728 -1.899 RESID 154 (N): H 8.824 8.824 8.404 0.420 RESID 155 (Y): N 124.386 124.386 120.156 4.230 RESID 155 (Y): C 173.048 173.048 174.069 -1.021 RESID 155 (Y): CA 55.723 55.723 58.291 -2.568 RESID 155 (Y): CB 39.711 39.711 42.035 -2.324 RESID 155 (Y): H 8.245 8.245 8.341 -0.096 N HA C CA CB H RESID 3 (S): -0.497 ----- 1.530 0.940 -0.260 0.142 RESID 4 (L): -0.932 ----- -0.602 -0.289 0.513 0.525 RESID 5 (G): 0.807 ----- 0.135 -0.499 ----- 0.286 RESID 6 (C): -7.989 ----- -0.045 -3.158 19.779 -0.108 RESID 7 (Y): -1.066 ----- -0.324 0.651 -1.844 -0.419 RESID 8 (F): 2.675 ----- 0.143 -0.124 -1.734 0.173 RESID 9 (K): -1.324 ----- 0.783 -2.812 1.207 0.071 RESID 10 (G): 1.177 ----- -0.933 0.083 ----- 0.199 RESID 11 (I): -2.077 ----- -0.768 1.512 2.814 -0.421 RESID 12 (N): 1.120 ----- ----- -0.313 -1.331 0.280 RESID 13 (P): ----- ----- -0.185 ----- ----- ----- RESID 14 (T): -6.002 ----- -0.752 -1.946 0.652 0.549 RESID 15 (K): -4.353 ----- 1.351 -1.153 -0.695 -0.205 RESID 16 (V): 3.639 ----- ----- 0.147 -1.883 0.157 RESID 17 (P): ----- ----- 0.274 ----- ----- ----- RESID 18 (S): 2.059 ----- -0.544 -0.329 -0.091 0.393 RESID 19 (S): 2.848 ----- -0.724 -1.385 -0.584 0.163 RESID 20 (D): 2.061 ----- ----- -0.124 0.799 0.509 RESID 21 (P): ----- ----- 2.397 ----- ----- ----- RESID 22 (R): 2.453 ----- 0.888 0.035 -2.921 0.806 RESID 23 (T): 2.708 ----- -1.457 0.880 -1.651 -0.204 RESID 24 (V): 2.373 ----- 0.221 -0.851 -0.619 0.490 RESID 25 (L): -2.905 ----- -1.008 -1.135 2.121 0.706 RESID 26 (K): -4.676 ----- 0.583 -1.496 2.330 0.181 RESID 27 (C): -1.947 ----- -1.610 -5.803 17.549 -0.193 RESID 28 (T): -0.210 ----- -0.407 0.254 -1.111 -0.375 RESID 29 (L): -1.031 ----- ----- -0.695 -3.966 0.459 RESID 30 (P): ----- ----- -1.573 ----- ----- ----- RESID 31 (D): -2.962 ----- 0.196 -1.100 -1.172 -0.159 RESID 32 (V): 6.176 ----- -1.830 -1.009 0.352 -0.532 RESID 33 (K): -1.542 ----- 0.937 -1.126 -1.057 -0.448 RESID 34 (V): -4.863 ----- 0.542 -2.040 -0.740 -1.360 RESID 35 (N): 2.486 ----- -1.011 0.299 -0.720 -0.071 RESID 36 (A): -2.346 ----- 0.840 ----- ----- -0.860 RESID 37 (S): 3.001 ----- -0.079 0.021 -0.841 0.173 RESID 38 (W): 3.103 ----- -2.157 -0.890 -5.491 -0.086 RESID 39 (T): 1.271 ----- 0.753 0.006 -0.014 0.084 RESID 40 (L): 1.153 ----- -2.527 ----- ----- 0.775 RESID 41 (E): 2.195 ----- -0.921 -0.954 -1.806 0.165 RESID 42 (W): 4.563 ----- -1.560 -1.633 -1.713 0.332 RESID 43 (V): 3.612 ----- 0.664 1.252 -3.189 -0.101 RESID 44 (V): 3.298 ----- 0.537 0.029 -3.857 0.002 RESID 45 (V): -3.577 ----- 2.922 1.061 -0.905 -0.595 RESID 46 (N): -0.483 ----- -0.639 -0.211 -2.596 0.903 RESID 47 (L): 0.570 ----- -0.795 -1.548 -0.926 -0.585 RESID 48 (H): -0.221 ----- -1.927 -1.541 -0.352 -0.241 RESID 49 (T): -2.946 ----- -0.364 -2.629 -2.957 -0.712 RESID 50 (S): -1.703 ----- -0.535 -1.024 1.597 -0.368 RESID 51 (V): -2.094 ----- 0.457 -0.527 -0.958 -0.062 RESID 52 (D): 6.211 ----- -1.625 2.672 -0.849 0.777 RESID 53 (V): -0.543 ----- 0.463 -1.057 0.019 -0.364 RESID 54 (T): -1.353 ----- 0.042 -1.088 -1.327 0.451 RESID 55 (S): -0.872 ----- -0.884 0.106 -0.943 0.345 RESID 56 (Y): 3.076 ----- -2.397 1.627 0.007 -0.513 RESID 57 (Y): 5.427 ----- -0.005 -2.097 -2.136 -0.589 RESID 58 (E): -6.440 ----- 1.241 -0.215 -0.088 -1.153 RESID 59 (S): -2.670 ----- -0.691 -0.207 2.354 0.461 RESID 60 (S): 6.016 ----- ----- 0.484 1.173 0.856 RESID 61 (P): ----- ----- -1.186 ----- ----- ----- RESID 62 (N): -0.853 ----- -0.024 -2.097 -0.880 -0.268 RESID 63 (S): -0.195 ----- -1.692 1.017 -0.259 -0.564 RESID 64 (E): 2.481 ----- ----- 0.831 -4.506 0.743 RESID 65 (P): ----- ----- -0.433 ----- ----- ----- RESID 66 (R): 1.416 ----- 0.391 0.106 -1.616 -0.677 RESID 67 (F): 1.925 ----- -0.839 0.534 -0.702 0.287 RESID 68 (L): -2.048 ----- 0.720 -1.123 1.588 0.075 RESID 69 (R): -0.101 ----- -0.864 0.411 -2.398 -0.480 RESID 70 (A): 1.131 ----- 0.892 -0.694 -2.398 0.170 RESID 71 (I): -2.823 ----- -0.223 -0.619 -1.587 -0.530 RESID 72 (L): -0.942 ----- -0.762 1.011 -1.119 -0.080 RESID 73 (N): -2.978 ----- -0.991 -1.841 -0.920 -0.229 RESID 74 (F): 1.500 ----- 0.318 -0.927 0.175 -0.417 RESID 75 (T): -1.610 ----- ----- ----- ----- -0.040 RESID 76 (P): ----- ----- -0.187 ----- ----- ----- RESID 77 (M): 6.626 ----- -0.088 0.362 -1.901 -0.235 RESID 78 (H): 3.995 ----- 0.133 0.345 2.341 0.410 RESID 80 (L): ----- ----- 0.608 ----- ----- ----- RESID 81 (R): -1.688 ----- 0.879 ----- ----- 0.002 RESID 82 (T): 2.469 ----- 0.019 -0.350 ----- -0.475 RESID 83 (K): -0.244 ----- 0.102 1.067 -1.372 0.070 RESID 84 (N): -1.593 ----- 1.266 -0.347 -0.271 -0.336 RESID 85 (L): 1.184 ----- -0.200 -0.191 -2.516 -0.013 RESID 86 (L): -0.276 ----- -0.503 -0.104 0.773 0.003 RESID 87 (K): -0.993 ----- 1.330 -0.099 1.323 0.884 RESID 88 (V): 3.904 ----- 3.095 0.267 -1.826 -0.639 RESID 89 (K): 1.637 ----- 0.540 -3.812 -1.238 0.028 RESID 90 (D): -0.039 ----- -1.068 0.262 0.814 -0.189 RESID 91 (G): -1.370 ----- -1.366 -0.635 ----- -0.047 RESID 92 (F): -2.072 ----- -0.392 0.140 2.189 -0.651 RESID 93 (Q): -0.471 ----- -0.645 -0.335 1.096 0.285 RESID 94 (V): 1.732 ----- 1.326 0.302 -0.791 0.461 RESID 95 (D): 0.617 ----- 0.041 -0.273 -1.751 0.084 RESID 96 (N): 2.231 ----- 1.485 -0.827 -0.777 -0.363 RESID 97 (S): 2.919 ----- 1.994 1.143 -1.254 -0.141 RESID 98 (T): -1.491 ----- 0.367 -0.829 -0.172 -0.128 RESID 99 (D): -1.245 ----- -0.789 -1.370 1.004 0.133 RESID 100 (N): 0.034 ----- 0.320 -1.684 -1.151 -0.115 RESID 101 (G): 5.899 ----- -0.978 0.128 ----- -0.177 RESID 102 (N): 1.843 ----- -0.207 -0.748 1.778 0.199 RESID 103 (G): 1.518 ----- 0.821 1.697 ----- -0.015 RESID 104 (G): 0.829 ----- -0.133 0.513 ----- 0.117 RESID 105 (N): -0.413 ----- -1.140 -1.184 -3.620 -0.545 RESID 106 (L): 0.720 ----- 0.485 -0.113 -1.643 0.394 RESID 107 (Y): -2.123 ----- 0.104 -1.020 0.254 0.146 RESID 108 (V): -2.342 ----- 1.931 -0.779 -0.671 0.289 RESID 109 (Y): 1.231 ----- ----- 0.545 -1.163 0.883 RESID 110 (P): ----- ----- -1.012 ----- ----- ----- RESID 111 (N): -1.710 ----- 0.165 -0.940 -1.509 -0.385 RESID 112 (A): 2.396 ----- 1.235 0.391 -0.683 0.092 RESID 113 (T): 0.940 ----- -0.560 0.398 -0.605 0.369 RESID 114 (T): 3.795 ----- -1.582 -1.286 0.035 0.013 RESID 115 (G): 6.564 ----- -0.386 -1.724 ----- 0.253 RESID 116 (S): -0.467 ----- 0.510 0.634 -0.268 0.273 RESID 117 (A): 0.013 ----- -0.159 -0.072 -1.170 1.183 RESID 118 (D): -1.355 ----- -1.259 -0.814 -1.470 0.040 RESID 119 (S): 0.894 ----- -1.153 -1.567 -0.147 0.349 RESID 120 (V): -0.393 ----- 0.339 -1.064 -1.192 -0.407 RESID 121 (R): 2.949 ----- 0.250 2.282 -0.919 0.890 RESID 122 (C): -3.477 ----- 0.706 -2.419 19.073 0.140 RESID 123 (R): -5.527 ----- 0.604 -0.407 -0.588 0.335 RESID 124 (L): 3.205 ----- -0.721 ----- ----- 0.905 RESID 125 (R): -1.121 ----- 1.107 -0.670 -1.347 -0.025 RESID 126 (M): -20.541 ----- 1.190 -0.269 -2.004 0.067 RESID 127 (C): -0.264 ----- ----- -3.555 20.166 0.107 RESID 128 (P): ----- ----- -0.502 ----- ----- ----- RESID 129 (W): -4.938 ----- -2.656 -0.515 -1.630 -1.007 RESID 130 (T): 0.416 ----- -1.672 -1.058 -2.314 0.023 RESID 131 (S): 2.437 ----- -0.332 -0.538 0.011 0.136 RESID 132 (N): 2.500 ----- -0.279 0.345 -0.663 1.072 RESID 133 (S): -2.225 ----- -0.682 0.012 -0.561 -0.034 RESID 134 (K): -0.149 ----- -0.344 -1.330 -1.225 0.049 RESID 135 (M): 2.455 ----- -1.351 -0.724 -0.166 -0.159 RESID 136 (T): 2.765 ----- 0.533 -0.024 -0.260 0.067 RESID 137 (A): 2.997 ----- -1.468 -0.353 -1.356 0.228 RESID 138 (P): ----- ----- -0.705 ----- ----- ----- RESID 139 (D): 1.043 ----- -2.095 -0.429 -0.642 -0.787 RESID 140 (E): -1.217 ----- 0.489 -0.641 -1.165 -0.155 RESID 141 (E): 0.668 ----- -0.829 -0.752 -0.912 -0.379 RESID 142 (M): 2.522 ----- -0.282 -0.144 0.428 -1.038 RESID 143 (L): -0.940 ----- 2.355 0.222 -1.390 0.257 RESID 144 (R): 2.138 ----- 2.064 -0.204 -1.488 -0.377 RESID 145 (K): 1.420 ----- -0.493 -0.693 -0.370 -0.361 RESID 146 (M): -1.685 ----- -0.597 -1.122 0.562 -0.523 RESID 147 (S): 3.014 ----- -1.092 0.732 -0.775 -0.451 RESID 148 (E): -3.868 ----- 1.614 0.382 0.043 1.223 RESID 149 (V): -2.642 ----- -0.994 -0.864 ----- -0.363 RESID 150 (L): -0.950 ----- -0.001 -0.438 -1.976 -0.965 RESID 151 (N): -3.462 ----- 2.073 -0.366 -0.261 -0.136 RESID 152 (L): -0.121 ----- ----- 1.260 -2.092 -0.430 RESID 153 (P): ----- ----- 2.118 ----- ----- ----- RESID 154 (N): 1.808 ----- 2.395 -0.005 -1.899 0.420 RESID 155 (Y): 4.230 ----- -1.021 -2.568 -2.324 -0.096 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 141 Average Difference: -0.156 +/- 3.260 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: 1.118 ppm Count: 143 Average Difference: 0.090 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 136 Average Difference: 0.469 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 3.766 ppm Count: 127 Average Difference: 0.188 +/- 3.776 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 141 Average Difference: 0.007 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 122.219 0.372 RESID 2 (H): C 174.514 174.514 174.747 -0.233 RESID 2 (H): CA 54.301 54.301 54.799 -0.498 RESID 2 (H): CB 28.454 28.454 32.469 -4.015 RESID 2 (H): H 8.695 8.695 9.219 -0.524 RESID 3 (S): N 120.223 120.223 118.599 1.624 RESID 3 (S): C 175.623 175.623 174.675 0.948 RESID 3 (S): CA 58.703 58.703 58.312 0.391 RESID 3 (S): CB 63.275 63.275 63.644 -0.369 RESID 3 (S): H 8.797 8.797 9.132 -0.335 RESID 4 (L): N 126.300 126.300 127.352 -1.052 RESID 4 (L): C 175.677 175.677 176.354 -0.677 RESID 4 (L): CA 53.049 53.049 53.390 -0.341 RESID 4 (L): CB 41.607 41.607 41.182 0.425 RESID 4 (L): H 8.332 8.332 7.831 0.501 RESID 5 (G): N 108.289 108.289 107.302 0.987 RESID 5 (G): C 171.743 171.743 172.084 -0.341 RESID 5 (G): CA 43.650 43.650 44.168 -0.518 RESID 5 (G): H 7.737 7.737 7.502 0.235 RESID 6 (C): N 112.366 112.366 119.402 -7.036 RESID 6 (C): C 172.715 172.715 173.968 -1.253 RESID 6 (C): CA 54.724 54.724 57.656 -2.932 RESID 6 (C): CB 48.588 48.588 30.122 18.466 RESID 6 (C): H 7.688 7.688 7.904 -0.216 RESID 7 (Y): N 122.399 122.399 119.752 2.647 RESID 7 (Y): C 174.024 174.024 174.352 -0.328 RESID 7 (Y): CA 56.653 56.653 56.068 0.585 RESID 7 (Y): CB 39.522 39.522 41.665 -2.143 RESID 7 (Y): H 8.733 8.733 9.015 -0.282 RESID 8 (F): N 123.806 123.806 121.965 1.841 RESID 8 (F): C 175.708 175.708 175.611 0.097 RESID 8 (F): CA 56.708 56.708 56.864 -0.156 RESID 8 (F): CB 39.575 39.575 41.033 -1.458 RESID 8 (F): H 9.088 9.088 8.955 0.133 RESID 9 (K): N 121.663 121.663 122.813 -1.150 RESID 9 (K): C 176.024 176.024 175.766 0.258 RESID 9 (K): CA 51.389 51.389 53.807 -2.418 RESID 9 (K): CB 37.561 37.561 36.951 0.610 RESID 9 (K): H 9.284 9.284 9.247 0.037 RESID 10 (G): N 109.739 109.739 108.056 1.683 RESID 10 (G): C 172.722 172.722 173.488 -0.766 RESID 10 (G): CA 44.202 44.202 43.877 0.325 RESID 10 (G): H 8.755 8.755 8.630 0.125 RESID 11 (I): N 122.761 122.761 123.444 -0.683 RESID 11 (I): C 174.106 174.106 174.782 -0.676 RESID 11 (I): CA 60.112 60.112 60.185 -0.073 RESID 11 (I): CB 42.745 42.745 41.500 1.245 RESID 11 (I): H 8.212 8.212 8.732 -0.520 RESID 12 (N): N 127.675 127.675 126.501 1.174 RESID 12 (N): CA 49.739 49.739 50.103 -0.364 RESID 12 (N): CB 37.585 37.585 38.632 -1.047 RESID 12 (N): H 9.050 9.050 8.749 0.301 RESID 13 (P): C 176.450 176.450 176.690 -0.240 RESID 14 (T): N 115.695 115.695 120.725 -5.030 RESID 14 (T): C 173.172 173.172 173.712 -0.540 RESID 14 (T): CA 59.908 59.908 61.861 -1.953 RESID 14 (T): CB 70.727 70.727 70.286 0.441 RESID 14 (T): H 9.320 9.320 8.792 0.528 RESID 15 (K): N 123.952 123.952 128.921 -4.969 RESID 15 (K): C 177.147 177.147 175.541 1.606 RESID 15 (K): CA 55.686 55.686 56.570 -0.884 RESID 15 (K): CB 31.964 31.964 32.749 -0.785 RESID 15 (K): H 8.534 8.534 8.756 -0.222 RESID 16 (V): N 129.976 129.976 128.118 1.858 RESID 16 (V): CA 58.944 58.944 58.702 0.242 RESID 16 (V): CB 32.014 32.014 34.248 -2.234 RESID 16 (V): H 8.836 8.836 8.904 -0.068 RESID 17 (P): C 176.397 176.397 176.057 0.340 RESID 18 (S): N 117.885 117.885 115.455 2.430 RESID 18 (S): C 174.516 174.516 175.053 -0.537 RESID 18 (S): CA 56.695 56.695 57.352 -0.657 RESID 18 (S): CB 64.232 64.232 64.390 -0.158 RESID 18 (S): H 8.303 8.303 7.736 0.567 RESID 19 (S): N 120.346 120.346 118.427 1.919 RESID 19 (S): C 173.829 173.829 174.828 -0.999 RESID 19 (S): CA 58.080 58.080 59.303 -1.223 RESID 19 (S): CB 62.659 62.659 63.181 -0.522 RESID 19 (S): H 8.679 8.679 8.537 0.142 RESID 20 (D): N 126.377 126.377 124.366 2.011 RESID 20 (D): CA 52.384 52.384 52.689 -0.305 RESID 20 (D): CB 41.535 41.535 40.858 0.678 RESID 20 (D): H 8.247 8.247 7.643 0.604 RESID 21 (P): C 177.616 177.616 175.137 2.479 RESID 22 (R): N 119.127 119.127 116.691 2.436 RESID 22 (R): C 175.307 175.307 174.418 0.889 RESID 22 (R): CA 55.414 55.414 55.391 0.023 RESID 22 (R): CB 28.805 28.805 31.652 -2.847 RESID 22 (R): H 8.692 8.692 7.884 0.808 RESID 23 (T): N 120.270 120.270 117.673 2.597 RESID 23 (T): C 172.509 172.509 173.953 -1.444 RESID 23 (T): CA 63.089 63.089 62.455 0.634 RESID 23 (T): CB 69.254 69.254 70.724 -1.470 RESID 23 (T): H 8.265 8.265 8.488 -0.223 RESID 24 (V): N 129.461 129.461 127.458 2.003 RESID 24 (V): C 174.663 174.663 174.305 0.358 RESID 24 (V): CA 60.984 60.984 61.766 -0.782 RESID 24 (V): CB 31.604 31.604 32.094 -0.490 RESID 24 (V): H 8.992 8.992 8.396 0.596 RESID 25 (L): N 126.449 126.449 129.257 -2.808 RESID 25 (L): C 174.669 174.669 175.482 -0.813 RESID 25 (L): CA 52.247 52.247 53.273 -1.026 RESID 25 (L): CB 44.162 44.162 42.310 1.852 RESID 25 (L): H 9.281 9.281 8.740 0.541 RESID 26 (K): N 120.574 120.574 125.097 -4.523 RESID 26 (K): C 175.637 175.637 175.208 0.429 RESID 26 (K): CA 53.665 53.665 55.030 -1.365 RESID 26 (K): CB 36.820 36.820 34.563 2.257 RESID 26 (K): H 8.832 8.832 8.769 0.063 RESID 27 (C): N 126.079 126.079 127.678 -1.599 RESID 27 (C): C 172.527 172.527 174.454 -1.927 RESID 27 (C): CA 52.428 52.428 58.166 -5.738 RESID 27 (C): CB 44.628 44.628 25.725 18.903 RESID 27 (C): H 8.709 8.709 8.863 -0.154 RESID 28 (T): N 122.887 122.887 123.055 -0.168 RESID 28 (T): C 172.844 172.844 173.772 -0.928 RESID 28 (T): CA 64.228 64.228 63.869 0.359 RESID 28 (T): CB 68.222 68.222 69.249 -1.027 RESID 28 (T): H 8.086 8.086 8.282 -0.196 RESID 29 (L): N 127.761 127.761 127.430 0.331 RESID 29 (L): CA 50.361 50.361 51.736 -1.375 RESID 29 (L): CB 39.791 39.791 42.031 -2.240 RESID 29 (L): H 8.452 8.452 8.026 0.426 RESID 30 (P): C 174.451 174.451 176.030 -1.579 RESID 31 (D): N 120.693 120.693 122.385 -1.692 RESID 31 (D): C 175.442 175.442 175.366 0.076 RESID 31 (D): CA 52.922 52.922 54.024 -1.102 RESID 31 (D): CB 38.245 38.245 39.789 -1.544 RESID 31 (D): H 8.380 8.380 8.576 -0.196 RESID 32 (V): N 127.962 127.962 124.694 3.268 RESID 32 (V): C 173.841 173.841 175.476 -1.635 RESID 32 (V): CA 60.968 60.968 61.565 -0.597 RESID 32 (V): CB 33.402 33.402 33.177 0.225 RESID 32 (V): H 7.195 7.195 7.750 -0.555 RESID 33 (K): N 127.967 127.967 129.969 -2.002 RESID 33 (K): C 176.805 176.805 175.307 1.498 RESID 33 (K): CA 54.758 54.758 55.599 -0.841 RESID 33 (K): CB 30.073 30.073 31.682 -1.609 RESID 33 (K): H 8.375 8.375 8.861 -0.486 RESID 34 (V): N 110.772 110.772 120.046 -9.274 RESID 34 (V): C 174.766 174.766 174.545 0.221 RESID 34 (V): CA 56.939 56.939 60.344 -3.405 RESID 34 (V): CB 34.674 34.674 36.086 -1.412 RESID 34 (V): H 6.445 6.445 7.617 -1.172 RESID 35 (N): N 123.757 123.757 124.365 -0.608 RESID 35 (N): C 173.218 173.218 174.180 -0.962 RESID 35 (N): CA 53.636 53.636 53.576 0.060 RESID 35 (N): CB 36.128 36.128 37.201 -1.073 RESID 35 (N): H 8.723 8.723 8.885 -0.162 RESID 36 (A): N 124.355 124.355 126.567 -2.212 RESID 36 (A): C 175.731 175.731 174.821 0.910 RESID 36 (A): H 7.176 7.176 8.158 -0.982 RESID 37 (S): N 116.842 116.842 113.907 2.935 RESID 37 (S): C 173.137 173.137 173.225 -0.088 RESID 37 (S): CA 56.592 56.592 56.615 -0.023 RESID 37 (S): CB 65.760 65.760 66.306 -0.546 RESID 37 (S): H 8.185 8.185 7.876 0.309 RESID 38 (W): N 123.519 123.519 120.371 3.148 RESID 38 (W): C 174.100 174.100 175.937 -1.837 RESID 38 (W): CA 54.834 54.834 55.497 -0.663 RESID 38 (W): CB 28.594 28.594 33.612 -5.018 RESID 38 (W): H 8.895 8.895 8.934 -0.039 RESID 39 (T): N 120.476 120.476 118.475 2.001 RESID 39 (T): C 174.400 174.400 173.553 0.847 RESID 39 (T): CA 61.580 61.580 61.547 0.033 RESID 39 (T): CB 70.182 70.182 70.357 -0.175 RESID 39 (T): H 9.073 9.073 8.797 0.276 RESID 40 (L): N 129.561 129.561 127.619 1.942 RESID 40 (L): C 173.008 173.008 175.426 -2.418 RESID 40 (L): H 10.036 10.036 9.133 0.904 RESID 41 (E): N 126.217 126.217 123.341 2.876 RESID 41 (E): C 174.208 174.208 174.857 -0.649 RESID 41 (E): CA 53.151 53.151 54.111 -0.960 RESID 41 (E): CB 31.092 31.092 33.331 -2.239 RESID 41 (E): H 8.504 8.504 8.402 0.102 RESID 42 (W): N 131.942 131.942 126.762 5.180 RESID 42 (W): C 174.332 174.332 176.099 -1.767 RESID 42 (W): CA 55.084 55.084 56.472 -1.389 RESID 42 (W): CB 27.913 27.913 30.415 -2.502 RESID 42 (W): H 9.446 9.446 9.019 0.427 RESID 43 (V): N 127.871 127.871 116.479 11.392 RESID 43 (V): C 175.693 175.693 174.131 1.562 RESID 43 (V): CA 62.219 62.219 59.313 2.906 RESID 43 (V): CB 31.454 31.454 35.763 -4.309 RESID 43 (V): H 9.065 9.065 9.169 -0.104 RESID 44 (V): N 129.882 129.882 121.646 8.236 RESID 44 (V): C 176.740 176.740 176.343 0.397 RESID 44 (V): CA 61.175 61.175 60.890 0.285 RESID 44 (V): CB 28.485 28.485 32.869 -4.384 RESID 44 (V): H 8.895 8.895 8.704 0.191 RESID 45 (V): N 125.719 125.719 128.722 -3.003 RESID 45 (V): C 179.320 179.320 176.207 3.113 RESID 45 (V): CA 66.862 66.862 66.278 0.584 RESID 45 (V): CB 31.205 31.205 32.037 -0.832 RESID 45 (V): H 7.462 7.462 8.325 -0.863 RESID 46 (N): N 114.964 114.964 116.007 -1.043 RESID 46 (N): C 175.545 175.545 176.336 -0.791 RESID 46 (N): CA 54.810 54.810 54.876 -0.066 RESID 46 (N): CB 36.077 36.077 38.613 -2.536 RESID 46 (N): H 8.550 8.550 7.664 0.886 RESID 47 (L): N 117.360 117.360 116.476 0.884 RESID 47 (L): C 175.920 175.920 176.739 -0.819 RESID 47 (L): CA 53.266 53.266 54.875 -1.609 RESID 47 (L): CB 41.645 41.645 42.610 -0.965 RESID 47 (L): H 7.023 7.023 7.736 -0.713 RESID 48 (H): N 116.042 116.042 115.028 1.014 RESID 48 (H): C 172.021 172.021 174.025 -2.004 RESID 48 (H): CA 55.594 55.594 56.975 -1.381 RESID 48 (H): CB 26.230 26.230 27.115 -0.885 RESID 48 (H): H 7.581 7.581 7.635 -0.054 RESID 49 (T): N 107.923 107.923 109.308 -1.385 RESID 49 (T): C 171.828 171.828 172.715 -0.887 RESID 49 (T): CA 58.493 58.493 60.684 -2.191 RESID 49 (T): CB 68.152 68.152 72.945 -4.793 RESID 49 (T): H 7.011 7.011 7.931 -0.920 RESID 50 (S): N 114.393 114.393 115.163 -0.770 RESID 50 (S): C 172.904 172.904 172.995 -0.091 RESID 50 (S): CA 55.318 55.318 56.832 -1.514 RESID 50 (S): CB 66.748 66.748 65.412 1.337 RESID 50 (S): H 8.066 8.066 9.003 -0.937 RESID 51 (V): N 123.100 123.100 126.441 -3.341 RESID 51 (V): C 176.585 176.585 175.926 0.659 RESID 51 (V): CA 63.214 63.214 63.356 -0.142 RESID 51 (V): CB 31.351 31.351 32.208 -0.857 RESID 51 (V): H 8.667 8.667 8.938 -0.271 RESID 52 (D): N 129.313 129.313 125.756 3.557 RESID 52 (D): C 173.916 173.916 175.656 -1.740 RESID 52 (D): CA 56.742 56.742 54.269 2.473 RESID 52 (D): CB 39.928 39.928 40.741 -0.813 RESID 52 (D): H 9.402 9.402 8.243 1.159 RESID 53 (V): N 118.437 118.437 119.823 -1.386 RESID 53 (V): C 175.402 175.402 175.379 0.023 RESID 53 (V): CA 59.768 59.768 61.383 -1.615 RESID 53 (V): CB 34.846 34.846 32.572 2.274 RESID 53 (V): H 7.080 7.080 7.604 -0.524 RESID 54 (T): N 115.972 115.972 119.510 -3.538 RESID 54 (T): C 174.081 174.081 173.648 0.433 RESID 54 (T): CA 58.682 58.682 60.070 -1.388 RESID 54 (T): CB 70.590 70.590 71.648 -1.058 RESID 54 (T): H 9.682 9.682 8.975 0.707 RESID 55 (S): N 117.493 117.493 117.494 -0.001 RESID 55 (S): C 172.532 172.532 172.931 -0.399 RESID 55 (S): CA 58.440 58.440 57.206 1.234 RESID 55 (S): CB 64.406 64.406 64.799 -0.393 RESID 55 (S): H 9.115 9.115 8.761 0.354 RESID 56 (Y): N 127.570 127.570 126.678 0.892 RESID 56 (Y): C 173.235 173.235 175.641 -2.406 RESID 56 (Y): CA 58.291 58.291 55.941 2.350 RESID 56 (Y): CB 40.634 40.634 41.490 -0.856 RESID 56 (Y): H 8.706 8.706 9.421 -0.715 RESID 57 (Y): N 126.921 126.921 117.567 9.354 RESID 57 (Y): C 175.189 175.189 173.304 1.885 RESID 57 (Y): CA 54.410 54.410 56.289 -1.879 RESID 57 (Y): CB 40.543 40.543 41.882 -1.339 RESID 57 (Y): H 9.160 9.160 8.955 0.205 RESID 58 (E): N 114.689 114.689 119.415 -4.726 RESID 58 (E): C 176.098 176.098 175.068 1.030 RESID 58 (E): CA 55.321 55.321 55.059 0.262 RESID 58 (E): CB 33.997 33.997 35.027 -1.030 RESID 58 (E): H 7.814 7.814 8.434 -0.620 RESID 59 (S): N 118.144 118.144 115.365 2.779 RESID 59 (S): C 172.474 172.474 173.111 -0.637 RESID 59 (S): CA 56.261 56.261 56.713 -0.452 RESID 59 (S): CB 67.299 67.299 65.156 2.143 RESID 59 (S): H 9.059 9.059 8.608 0.451 RESID 60 (S): N 120.314 120.314 113.926 6.388 RESID 60 (S): CA 56.956 56.956 56.578 0.378 RESID 60 (S): CB 65.027 65.027 64.239 0.788 RESID 60 (S): H 9.489 9.489 8.608 0.881 RESID 61 (P): C 175.753 175.753 177.027 -1.274 RESID 62 (N): N 110.807 110.807 112.488 -1.681 RESID 62 (N): C 174.630 174.630 175.122 -0.492 RESID 62 (N): CA 51.410 51.410 53.342 -1.931 RESID 62 (N): CB 39.956 39.956 40.395 -0.439 RESID 62 (N): H 7.693 7.693 7.979 -0.286 RESID 63 (S): N 115.903 115.903 116.819 -0.916 RESID 63 (S): C 171.926 171.926 173.570 -1.644 RESID 63 (S): CA 57.927 57.927 57.151 0.776 RESID 63 (S): CB 64.472 64.472 64.722 -0.250 RESID 63 (S): H 7.636 7.636 8.264 -0.628 RESID 64 (E): N 128.229 128.229 127.077 1.152 RESID 64 (E): CA 55.327 55.327 54.717 0.610 RESID 64 (E): CB 25.436 25.436 29.644 -4.208 RESID 64 (E): H 9.432 9.432 8.661 0.771 RESID 65 (P): C 175.912 175.912 176.052 -0.140 RESID 66 (R): N 125.093 125.093 124.396 0.697 RESID 66 (R): C 175.221 175.221 175.538 -0.317 RESID 66 (R): CA 53.753 53.753 53.596 0.157 RESID 66 (R): CB 32.172 32.172 33.802 -1.630 RESID 66 (R): H 8.054 8.054 8.666 -0.612 RESID 67 (F): N 126.028 126.028 124.448 1.580 RESID 67 (F): C 174.478 174.478 174.997 -0.519 RESID 67 (F): CA 58.896 58.896 59.578 -0.682 RESID 67 (F): CB 38.054 38.054 39.646 -1.592 RESID 67 (F): H 9.078 9.078 8.872 0.206 RESID 68 (L): N 127.080 127.080 128.609 -1.529 RESID 68 (L): C 175.994 175.994 175.129 0.865 RESID 68 (L): CA 54.872 54.872 55.480 -0.608 RESID 68 (L): CB 44.775 44.775 43.831 0.944 RESID 68 (L): H 8.477 8.477 8.412 0.065 RESID 69 (R): N 111.037 111.037 111.903 -0.866 RESID 69 (R): C 172.738 172.738 173.739 -1.001 RESID 69 (R): CA 54.926 54.926 54.763 0.163 RESID 69 (R): CB 29.729 29.729 32.499 -2.770 RESID 69 (R): H 6.560 6.560 7.344 -0.784 RESID 70 (A): N 124.959 124.959 123.499 1.460 RESID 70 (A): C 177.538 177.538 176.455 1.083 RESID 70 (A): CA 50.155 50.155 50.667 -0.512 RESID 70 (A): CB 18.600 18.600 21.872 -3.272 RESID 70 (A): H 8.749 8.749 8.732 0.017 RESID 71 (I): N 120.318 120.318 122.057 -1.739 RESID 71 (I): C 174.971 174.971 175.161 -0.190 RESID 71 (I): CA 59.181 59.181 59.913 -0.732 RESID 71 (I): CB 40.500 40.500 42.234 -1.734 RESID 71 (I): H 8.532 8.532 9.212 -0.680 RESID 72 (L): N 124.858 124.858 125.347 -0.489 RESID 72 (L): C 176.383 176.383 177.346 -0.963 RESID 72 (L): CA 56.146 56.146 54.990 1.156 RESID 72 (L): CB 40.535 40.535 42.019 -1.484 RESID 72 (L): H 8.370 8.370 8.569 -0.199 RESID 73 (N): N 118.206 118.206 121.624 -3.418 RESID 73 (N): C 174.181 174.181 174.730 -0.549 RESID 73 (N): CA 50.689 50.689 52.716 -2.027 RESID 73 (N): CB 36.110 36.110 36.981 -0.871 RESID 73 (N): H 8.220 8.220 8.601 -0.381 RESID 74 (F): N 123.331 123.331 122.884 0.447 RESID 74 (F): C 176.458 176.458 176.196 0.262 RESID 74 (F): CA 59.394 59.394 59.217 0.177 RESID 74 (F): CB 39.548 39.548 39.746 -0.198 RESID 74 (F): H 7.606 7.606 7.782 -0.176 RESID 75 (T): N 109.350 109.350 115.572 -6.222 RESID 75 (T): H 7.826 7.826 7.842 -0.016 RESID 76 (P): C 176.832 176.832 176.745 0.087 RESID 77 (M): N 122.265 122.265 120.332 1.933 RESID 77 (M): C 176.515 176.515 176.258 0.257 RESID 77 (M): CA 55.525 55.525 55.112 0.413 RESID 77 (M): CB 30.039 30.039 32.457 -2.418 RESID 77 (M): H 8.404 8.404 8.816 -0.412 RESID 78 (H): N 123.575 123.575 116.798 6.777 RESID 78 (H): C 175.951 175.951 175.168 0.783 RESID 78 (H): CA 55.574 55.574 55.057 0.517 RESID 78 (H): CB 29.895 29.895 28.989 0.906 RESID 78 (H): H 8.469 8.469 8.156 0.313 RESID 80 (L): C 177.711 177.711 175.669 2.042 RESID 81 (R): N 119.707 119.707 121.851 -2.144 RESID 81 (R): C 177.060 177.060 176.228 0.832 RESID 81 (R): H 8.368 8.368 8.587 -0.219 RESID 82 (T): N 114.163 114.163 115.793 -1.630 RESID 82 (T): C 174.712 174.712 174.109 0.603 RESID 82 (T): CA 62.533 62.533 62.354 0.179 RESID 82 (T): H 7.936 7.936 8.760 -0.824 RESID 83 (K): N 121.875 121.875 121.388 0.487 RESID 83 (K): C 175.855 175.855 175.090 0.765 RESID 83 (K): CA 55.700 55.700 54.452 1.248 RESID 83 (K): CB 32.322 32.322 34.906 -2.584 RESID 83 (K): H 8.092 8.092 7.460 0.632 RESID 84 (N): N 118.272 118.272 119.483 -1.211 RESID 84 (N): C 176.216 176.216 174.417 1.799 RESID 84 (N): CA 52.602 52.602 52.741 -0.139 RESID 84 (N): CB 38.706 38.706 39.823 -1.117 RESID 84 (N): H 8.163 8.163 8.157 0.006 RESID 85 (L): N 123.394 123.394 121.543 1.851 RESID 85 (L): C 176.987 176.987 177.204 -0.217 RESID 85 (L): CA 54.266 54.266 54.451 -0.185 RESID 85 (L): CB 40.497 40.497 43.148 -2.651 RESID 85 (L): H 8.382 8.382 8.357 0.025 RESID 86 (L): N 122.330 122.330 122.940 -0.610 RESID 86 (L): C 175.867 175.867 176.222 -0.355 RESID 86 (L): CA 54.615 54.615 53.678 0.938 RESID 86 (L): CB 42.488 42.488 43.724 -1.236 RESID 86 (L): H 8.350 8.350 8.717 -0.367 RESID 87 (K): N 121.964 121.964 121.641 0.323 RESID 87 (K): C 179.215 179.215 177.671 1.544 RESID 87 (K): CA 54.413 54.413 53.464 0.949 RESID 87 (K): CB 35.919 35.919 34.353 1.566 RESID 87 (K): H 9.560 9.560 8.770 0.790 RESID 88 (V): N 124.714 124.714 121.234 3.480 RESID 88 (V): C 181.289 181.289 177.949 3.340 RESID 88 (V): CA 66.731 66.731 66.249 0.483 RESID 88 (V): CB 30.096 30.096 31.890 -1.794 RESID 88 (V): H 8.331 8.331 8.742 -0.411 RESID 89 (K): N 119.721 119.721 116.799 2.922 RESID 89 (K): C 176.988 176.988 176.239 0.749 RESID 89 (K): CA 54.733 54.733 58.695 -3.962 RESID 89 (K): CB 30.437 30.437 31.220 -0.783 RESID 89 (K): H 8.356 8.356 8.264 0.092 RESID 90 (D): N 117.057 117.057 117.936 -0.879 RESID 90 (D): C 174.938 174.938 175.876 -0.938 RESID 90 (D): CA 54.722 54.722 54.507 0.215 RESID 90 (D): CB 42.585 42.585 41.673 0.912 RESID 90 (D): H 7.613 7.613 7.714 -0.101 RESID 91 (G): N 104.457 104.457 105.792 -1.335 RESID 91 (G): C 172.136 172.136 173.551 -1.415 RESID 91 (G): CA 44.478 44.478 45.150 -0.672 RESID 91 (G): H 8.078 8.078 8.099 -0.021 RESID 92 (F): N 117.903 117.903 119.998 -2.095 RESID 92 (F): C 173.925 173.925 174.418 -0.493 RESID 92 (F): CA 56.773 56.773 56.573 0.200 RESID 92 (F): CB 42.583 42.583 40.707 1.876 RESID 92 (F): H 7.038 7.038 7.680 -0.642 RESID 93 (Q): N 123.497 123.497 124.089 -0.592 RESID 93 (Q): C 173.550 173.550 173.820 -0.270 RESID 93 (Q): CA 53.751 53.751 54.100 -0.349 RESID 93 (Q): CB 33.893 33.893 32.967 0.926 RESID 93 (Q): H 8.716 8.716 8.629 0.087 RESID 94 (V): N 130.740 130.740 128.814 1.926 RESID 94 (V): C 176.502 176.502 175.220 1.282 RESID 94 (V): CA 61.531 61.531 61.055 0.476 RESID 94 (V): CB 32.147 32.147 33.012 -0.865 RESID 94 (V): H 9.180 9.180 8.692 0.488 RESID 95 (D): N 128.925 128.925 128.214 0.711 RESID 95 (D): C 175.655 175.655 175.623 0.032 RESID 95 (D): CA 54.302 54.302 55.022 -0.720 RESID 95 (D): CB 40.101 40.101 41.879 -1.778 RESID 95 (D): H 8.397 8.397 8.326 0.071 RESID 96 (N): N 126.934 126.934 124.827 2.107 RESID 96 (N): C 176.193 176.193 174.467 1.726 RESID 96 (N): CA 51.702 51.702 52.359 -0.657 RESID 96 (N): CB 38.784 38.784 39.501 -0.717 RESID 96 (N): H 8.367 8.367 8.706 -0.339 RESID 97 (S): N 117.606 117.606 114.952 2.654 RESID 97 (S): C 176.522 176.522 174.673 1.849 RESID 97 (S): CA 58.237 58.237 56.952 1.285 RESID 97 (S): CB 63.473 63.473 64.832 -1.359 RESID 97 (S): H 8.645 8.645 8.765 -0.120 RESID 98 (T): N 115.391 115.391 117.574 -2.183 RESID 98 (T): C 175.591 175.591 175.265 0.326 RESID 98 (T): CA 61.477 61.477 62.654 -1.177 RESID 98 (T): CB 68.670 68.670 68.866 -0.196 RESID 98 (T): H 8.722 8.722 8.955 -0.233 RESID 99 (D): N 120.196 120.196 121.298 -1.102 RESID 99 (D): C 176.485 176.485 177.333 -0.848 RESID 99 (D): CA 54.177 54.177 55.554 -1.377 RESID 99 (D): CB 42.256 42.256 41.267 0.989 RESID 99 (D): H 8.326 8.326 8.193 0.133 RESID 100 (N): N 118.377 118.377 118.355 0.022 RESID 100 (N): C 176.916 176.916 176.626 0.290 RESID 100 (N): CA 52.768 52.768 54.499 -1.731 RESID 100 (N): CB 37.948 37.948 39.050 -1.103 RESID 100 (N): H 7.905 7.905 8.079 -0.174 RESID 101 (G): N 110.470 110.470 104.761 5.709 RESID 101 (G): C 173.824 173.824 174.624 -0.800 RESID 101 (G): CA 45.458 45.458 45.385 0.073 RESID 101 (G): H 8.450 8.450 8.671 -0.221 RESID 102 (N): N 121.816 121.816 119.299 2.517 RESID 102 (N): C 174.402 174.402 175.013 -0.611 RESID 102 (N): CA 51.446 51.446 52.194 -0.749 RESID 102 (N): CB 40.494 40.494 38.460 2.034 RESID 102 (N): H 8.707 8.707 8.334 0.373 RESID 103 (G): N 108.784 108.784 106.546 2.238 RESID 103 (G): C 174.814 174.814 174.489 0.325 RESID 103 (G): CA 47.206 47.206 45.224 1.982 RESID 103 (G): H 7.977 7.977 7.711 0.266 RESID 104 (G): N 114.736 114.736 112.609 2.127 RESID 104 (G): C 174.470 174.470 174.127 0.343 RESID 104 (G): CA 45.274 45.274 44.782 0.492 RESID 104 (G): H 8.589 8.589 8.529 0.060 RESID 105 (N): N 120.001 120.001 119.395 0.606 RESID 105 (N): C 171.914 171.914 173.050 -1.136 RESID 105 (N): CA 52.052 52.052 53.005 -0.953 RESID 105 (N): CB 36.579 36.579 40.355 -3.776 RESID 105 (N): H 7.561 7.561 7.519 0.042 RESID 106 (L): N 122.396 122.396 122.125 0.271 RESID 106 (L): C 175.196 175.196 174.501 0.695 RESID 106 (L): CA 52.957 52.957 52.995 -0.037 RESID 106 (L): CB 41.741 41.741 43.262 -1.521 RESID 106 (L): H 7.775 7.775 7.452 0.323 RESID 107 (Y): N 123.722 123.722 125.767 -2.045 RESID 107 (Y): C 175.955 175.955 175.730 0.225 RESID 107 (Y): CA 55.879 55.879 56.549 -0.670 RESID 107 (Y): CB 39.562 39.562 39.335 0.227 RESID 107 (Y): H 9.210 9.210 9.035 0.175 RESID 108 (V): N 121.472 121.472 123.869 -2.397 RESID 108 (V): C 177.065 177.065 175.159 1.906 RESID 108 (V): CA 60.035 60.035 60.716 -0.681 RESID 108 (V): CB 32.041 32.041 32.732 -0.691 RESID 108 (V): H 8.991 8.991 8.700 0.291 RESID 109 (Y): N 129.064 129.064 127.831 1.233 RESID 109 (Y): CA 57.187 57.187 56.627 0.560 RESID 109 (Y): CB 37.223 37.223 38.362 -1.139 RESID 109 (Y): H 9.242 9.242 8.352 0.890 RESID 110 (P): C 176.067 176.067 177.355 -1.288 RESID 111 (N): N 112.749 112.749 114.659 -1.910 RESID 111 (N): C 175.296 175.296 175.144 0.152 RESID 111 (N): CA 52.972 52.972 54.176 -1.204 RESID 111 (N): CB 36.505 36.505 38.066 -1.561 RESID 111 (N): H 8.031 8.031 8.492 -0.461 RESID 112 (A): N 124.990 124.990 123.171 1.819 RESID 112 (A): C 178.295 178.295 177.130 1.165 RESID 112 (A): CA 52.211 52.211 51.929 0.282 RESID 112 (A): CB 18.690 18.690 19.509 -0.818 RESID 112 (A): H 7.678 7.678 7.536 0.142 RESID 113 (T): N 116.898 116.898 117.691 -0.793 RESID 113 (T): C 175.601 175.601 175.927 -0.326 RESID 113 (T): CA 63.391 63.391 63.751 -0.360 RESID 113 (T): CB 69.220 69.220 69.389 -0.169 RESID 113 (T): H 8.530 8.530 8.452 0.078 RESID 114 (T): N 122.908 122.908 123.237 -0.329 RESID 114 (T): C 175.178 175.178 177.025 -1.847 RESID 114 (T): CA 63.941 63.941 67.145 -3.204 RESID 114 (T): CB 68.628 68.628 68.791 -0.163 RESID 114 (T): H 8.530 8.530 8.652 -0.122 RESID 115 (G): N 114.662 114.662 109.632 5.030 RESID 115 (G): C 175.853 175.853 176.352 -0.499 RESID 115 (G): CA 45.060 45.060 46.963 -1.903 RESID 115 (G): H 8.822 8.822 8.448 0.374 RESID 116 (S): N 118.029 118.029 117.592 0.437 RESID 116 (S): C 176.740 176.740 176.402 0.338 RESID 116 (S): CA 61.370 61.370 60.442 0.928 RESID 116 (S): CB 62.652 62.652 62.261 0.391 RESID 116 (S): H 8.138 8.138 8.356 -0.218 RESID 117 (A): N 124.981 124.981 124.873 0.108 RESID 117 (A): C 178.629 178.629 179.659 -1.030 RESID 117 (A): CA 54.730 54.730 54.921 -0.191 RESID 117 (A): CB 17.293 17.293 18.428 -1.135 RESID 117 (A): H 8.787 8.787 7.696 1.091 RESID 118 (D): N 115.338 115.338 116.470 -1.132 RESID 118 (D): C 176.339 176.339 176.947 -0.608 RESID 118 (D): CA 55.247 55.247 55.892 -0.645 RESID 118 (D): CB 40.254 40.254 40.880 -0.626 RESID 118 (D): H 7.937 7.937 7.963 -0.026 RESID 119 (S): N 115.239 115.239 113.982 1.257 RESID 119 (S): C 173.992 173.992 174.130 -0.138 RESID 119 (S): CA 57.490 57.490 57.574 -0.084 RESID 119 (S): CB 64.406 64.406 63.898 0.508 RESID 119 (S): H 7.831 7.831 7.938 -0.107 RESID 120 (V): N 124.259 124.259 125.147 -0.888 RESID 120 (V): C 175.395 175.395 175.942 -0.547 RESID 120 (V): CA 62.132 62.132 63.703 -1.571 RESID 120 (V): CB 31.292 31.292 32.247 -0.955 RESID 120 (V): H 7.360 7.360 7.207 0.153 RESID 121 (R): N 129.213 129.213 124.776 4.437 RESID 121 (R): C 174.280 174.280 173.878 0.402 RESID 121 (R): CA 55.023 55.023 52.801 2.221 RESID 121 (R): CB 33.303 33.303 34.557 -1.254 RESID 121 (R): H 9.752 9.752 8.890 0.862 RESID 122 (C): N 119.036 119.036 122.025 -2.989 RESID 122 (C): C 174.282 174.282 173.396 0.886 RESID 122 (C): CA 54.809 54.809 56.638 -1.829 RESID 122 (C): CB 46.263 46.263 27.902 18.361 RESID 122 (C): H 8.568 8.568 8.511 0.057 RESID 123 (R): N 124.532 124.532 127.914 -3.382 RESID 123 (R): C 175.100 175.100 174.713 0.387 RESID 123 (R): CA 55.158 55.158 54.932 0.226 RESID 123 (R): CB 30.910 30.910 31.453 -0.543 RESID 123 (R): H 9.099 9.099 8.801 0.298 RESID 124 (L): N 132.168 132.168 125.675 6.493 RESID 124 (L): C 173.758 173.758 174.811 -1.053 RESID 124 (L): H 10.076 10.076 9.051 1.025 RESID 125 (R): N 128.271 128.271 128.737 -0.466 RESID 125 (R): C 175.505 175.505 174.393 1.112 RESID 125 (R): CA 53.601 53.601 54.101 -0.500 RESID 125 (R): CB 30.799 30.799 32.930 -2.131 RESID 125 (R): H 9.086 9.086 9.113 -0.027 RESID 126 (M): N 108.020 108.020 128.092 -20.072 RESID 126 (M): C 174.911 174.911 173.847 1.064 RESID 126 (M): CA 54.118 54.118 54.437 -0.319 RESID 126 (M): CB 33.459 33.459 35.832 -2.373 RESID 126 (M): H 9.003 9.003 8.801 0.202 RESID 127 (C): N 126.794 126.794 126.402 0.392 RESID 127 (C): CA 52.185 52.185 55.776 -3.591 RESID 127 (C): CB 46.262 46.262 26.180 20.082 RESID 127 (C): H 8.849 8.849 8.565 0.284 RESID 128 (P): C 174.880 174.880 175.155 -0.275 RESID 129 (W): N 118.064 118.064 123.260 -5.196 RESID 129 (W): C 173.252 173.252 176.276 -3.024 RESID 129 (W): CA 55.336 55.336 55.727 -0.392 RESID 129 (W): CB 32.046 32.046 32.717 -0.671 RESID 129 (W): H 7.775 7.775 8.502 -0.727 RESID 130 (T): N 112.900 112.900 114.207 -1.307 RESID 130 (T): C 172.690 172.690 173.983 -1.293 RESID 130 (T): CA 58.923 58.923 59.349 -0.426 RESID 130 (T): CB 69.380 69.380 70.593 -1.213 RESID 130 (T): H 8.810 8.810 8.715 0.095 RESID 131 (S): N 122.448 122.448 116.898 5.550 RESID 131 (S): C 174.399 174.399 174.124 0.275 RESID 131 (S): CA 58.582 58.582 57.687 0.895 RESID 131 (S): CB 63.356 63.356 64.037 -0.681 RESID 131 (S): H 8.898 8.898 8.684 0.214 RESID 132 (N): N 124.196 124.196 121.997 2.199 RESID 132 (N): C 175.577 175.577 176.016 -0.439 RESID 132 (N): CA 52.167 52.167 51.874 0.293 RESID 132 (N): CB 38.071 38.071 38.687 -0.616 RESID 132 (N): H 8.785 8.785 7.548 1.237 RESID 133 (S): N 120.691 120.691 122.641 -1.950 RESID 133 (S): C 174.574 174.574 175.514 -0.940 RESID 133 (S): CA 59.820 59.820 59.998 -0.179 RESID 133 (S): CB 62.342 62.342 62.977 -0.635 RESID 133 (S): H 8.580 8.580 8.590 -0.010 RESID 134 (K): N 119.450 119.450 119.641 -0.191 RESID 134 (K): C 176.698 176.698 175.530 1.168 RESID 134 (K): CA 55.687 55.687 56.042 -0.355 RESID 134 (K): CB 31.360 31.360 32.791 -1.431 RESID 134 (K): H 7.904 7.904 8.330 -0.426 RESID 135 (M): N 121.695 121.695 120.685 1.010 RESID 135 (M): C 175.354 175.354 175.071 0.283 RESID 135 (M): CA 55.498 55.498 55.269 0.229 RESID 135 (M): CB 33.295 33.295 33.896 -0.601 RESID 135 (M): H 7.343 7.343 7.565 -0.222 RESID 136 (T): N 114.220 114.220 115.359 -1.139 RESID 136 (T): C 173.806 173.806 173.157 0.649 RESID 136 (T): CA 61.228 61.228 61.193 0.035 RESID 136 (T): CB 69.201 69.201 69.986 -0.785 RESID 136 (T): H 8.633 8.633 8.423 0.210 RESID 137 (A): N 125.205 125.205 122.057 3.148 RESID 137 (A): C 173.600 173.600 174.981 -1.381 RESID 137 (A): CA 49.842 49.842 50.083 -0.241 RESID 137 (A): CB 19.128 19.128 20.758 -1.630 RESID 137 (A): H 7.637 7.637 7.343 0.294 RESID 138 (P): C 175.117 175.117 175.817 -0.700 RESID 139 (D): N 121.528 121.528 120.491 1.037 RESID 139 (D): C 174.966 174.966 177.028 -2.062 RESID 139 (D): CA 51.577 51.577 52.030 -0.453 RESID 139 (D): CB 40.743 40.743 41.458 -0.715 RESID 139 (D): H 7.299 7.299 8.067 -0.768 RESID 140 (E): N 118.631 118.631 119.833 -1.202 RESID 140 (E): C 178.914 178.914 178.406 0.508 RESID 140 (E): CA 59.806 59.806 60.430 -0.624 RESID 140 (E): CB 28.518 28.518 29.691 -1.173 RESID 140 (E): H 8.524 8.524 8.671 -0.147 RESID 141 (E): N 119.900 119.900 119.200 0.700 RESID 141 (E): C 178.162 178.162 179.014 -0.852 RESID 141 (E): CA 58.649 58.649 59.365 -0.716 RESID 141 (E): CB 28.407 28.407 29.305 -0.898 RESID 141 (E): H 8.116 8.116 8.477 -0.361 RESID 142 (M): N 121.303 121.303 118.364 2.939 RESID 142 (M): C 178.689 178.689 178.675 0.014 RESID 142 (M): CA 59.370 59.370 59.809 -0.439 RESID 142 (M): CB 33.252 33.252 32.810 0.442 RESID 142 (M): H 7.989 7.989 9.012 -1.023 RESID 143 (L): N 117.901 117.901 119.247 -1.346 RESID 143 (L): C 180.619 180.619 178.458 2.161 RESID 143 (L): CA 57.813 57.813 57.630 0.183 RESID 143 (L): CB 40.269 40.269 41.572 -1.304 RESID 143 (L): H 8.485 8.485 8.239 0.246 RESID 144 (R): N 120.175 120.175 117.015 3.160 RESID 144 (R): C 180.648 180.648 178.841 1.807 RESID 144 (R): CA 59.250 59.250 59.593 -0.343 RESID 144 (R): CB 28.925 28.925 30.290 -1.365 RESID 144 (R): H 7.900 7.900 8.233 -0.333 RESID 145 (K): N 119.936 119.936 118.959 0.977 RESID 145 (K): C 178.813 178.813 178.903 -0.090 RESID 145 (K): CA 58.624 58.624 59.070 -0.446 RESID 145 (K): CB 32.063 32.063 32.450 -0.387 RESID 145 (K): H 7.850 7.850 7.994 -0.144 RESID 146 (M): N 115.986 115.986 117.987 -2.001 RESID 146 (M): C 176.094 176.094 176.429 -0.335 RESID 146 (M): CA 55.267 55.267 55.715 -0.448 RESID 146 (M): CB 32.898 32.898 32.870 0.028 RESID 146 (M): H 7.776 7.776 8.196 -0.420 RESID 147 (S): N 119.679 119.679 116.389 3.290 RESID 147 (S): C 175.114 175.114 176.147 -1.033 RESID 147 (S): CA 62.736 62.736 61.960 0.776 RESID 147 (S): CB 62.105 62.105 63.014 -0.909 RESID 147 (S): H 7.430 7.430 7.740 -0.310 RESID 148 (E): N 117.968 117.968 120.566 -2.598 RESID 148 (E): C 179.313 179.313 177.688 1.625 RESID 148 (E): CA 59.075 59.075 58.668 0.407 RESID 148 (E): CB 29.538 29.538 29.447 0.091 RESID 148 (E): H 9.216 9.216 8.302 0.914 RESID 149 (V): N 115.349 115.349 110.008 5.341 RESID 149 (V): C 176.790 176.790 178.113 -1.323 RESID 149 (V): CA 63.864 63.864 62.927 0.937 RESID 149 (V): H 7.325 7.325 7.494 -0.169 RESID 150 (L): N 119.724 119.724 121.465 -1.741 RESID 150 (L): C 178.010 178.010 177.598 0.412 RESID 150 (L): CA 57.209 57.209 57.249 -0.040 RESID 150 (L): CB 39.426 39.426 41.699 -2.273 RESID 150 (L): H 7.387 7.387 8.271 -0.883 RESID 151 (N): N 112.853 112.853 116.423 -3.570 RESID 151 (N): C 176.682 176.682 174.559 2.123 RESID 151 (N): CA 53.090 53.090 53.335 -0.245 RESID 151 (N): CB 38.296 38.296 38.442 -0.146 RESID 151 (N): H 7.593 7.593 7.624 -0.031 RESID 152 (L): N 122.057 122.057 122.387 -0.330 RESID 152 (L): CA 53.453 53.453 52.490 0.963 RESID 152 (L): CB 39.589 39.589 41.695 -2.106 RESID 152 (L): H 7.193 7.193 7.374 -0.181 RESID 153 (P): C 177.670 177.670 175.626 2.044 RESID 154 (N): N 121.894 121.894 119.520 2.374 RESID 154 (N): C 176.786 176.786 174.645 2.141 RESID 154 (N): CA 52.757 52.757 53.309 -0.552 RESID 154 (N): CB 37.829 37.829 39.163 -1.334 RESID 154 (N): H 8.824 8.824 8.411 0.413 RESID 155 (Y): N 124.386 124.386 124.647 -0.261 RESID 155 (Y): C 173.048 173.048 174.700 -1.652 RESID 155 (Y): CA 55.723 55.723 57.861 -2.138 RESID 155 (Y): CB 39.711 39.711 42.098 -2.387 RESID 155 (Y): H 8.245 8.245 8.095 0.150 N HA C CA CB H RESID 3 (S): 1.624 ----- 0.948 0.391 -0.369 -0.335 RESID 4 (L): -1.052 ----- -0.677 -0.341 0.425 0.501 RESID 5 (G): 0.987 ----- -0.341 -0.518 ----- 0.235 RESID 6 (C): -7.036 ----- -1.253 -2.932 18.466 -0.216 RESID 7 (Y): 2.647 ----- -0.328 0.585 -2.143 -0.282 RESID 8 (F): 1.841 ----- 0.097 -0.156 -1.458 0.133 RESID 9 (K): -1.150 ----- 0.258 -2.418 0.610 0.037 RESID 10 (G): 1.683 ----- -0.766 0.325 ----- 0.125 RESID 11 (I): -0.683 ----- -0.676 -0.073 1.245 -0.520 RESID 12 (N): 1.174 ----- ----- -0.364 -1.047 0.301 RESID 13 (P): ----- ----- -0.240 ----- ----- ----- RESID 14 (T): -5.030 ----- -0.540 -1.953 0.441 0.528 RESID 15 (K): -4.969 ----- 1.606 -0.884 -0.785 -0.222 RESID 16 (V): 1.858 ----- ----- 0.242 -2.234 -0.068 RESID 17 (P): ----- ----- 0.340 ----- ----- ----- RESID 18 (S): 2.430 ----- -0.537 -0.657 -0.158 0.567 RESID 19 (S): 1.919 ----- -0.999 -1.223 -0.522 0.142 RESID 20 (D): 2.011 ----- ----- -0.305 0.678 0.604 RESID 21 (P): ----- ----- 2.479 ----- ----- ----- RESID 22 (R): 2.436 ----- 0.889 0.023 -2.847 0.808 RESID 23 (T): 2.597 ----- -1.444 0.634 -1.470 -0.223 RESID 24 (V): 2.003 ----- 0.358 -0.782 -0.490 0.596 RESID 25 (L): -2.808 ----- -0.813 -1.026 1.852 0.541 RESID 26 (K): -4.523 ----- 0.429 -1.365 2.257 0.063 RESID 27 (C): -1.599 ----- -1.927 -5.738 18.903 -0.154 RESID 28 (T): -0.168 ----- -0.928 0.359 -1.027 -0.196 RESID 29 (L): 0.331 ----- ----- -1.375 -2.240 0.426 RESID 30 (P): ----- ----- -1.579 ----- ----- ----- RESID 31 (D): -1.692 ----- 0.076 -1.102 -1.544 -0.196 RESID 32 (V): 3.268 ----- -1.635 -0.597 0.225 -0.555 RESID 33 (K): -2.002 ----- 1.498 -0.841 -1.609 -0.486 RESID 34 (V): -9.274 ----- 0.221 -3.405 -1.412 -1.172 RESID 35 (N): -0.608 ----- -0.962 0.060 -1.073 -0.162 RESID 36 (A): -2.212 ----- 0.910 ----- ----- -0.982 RESID 37 (S): 2.935 ----- -0.088 -0.023 -0.546 0.309 RESID 38 (W): 3.148 ----- -1.837 -0.663 -5.018 -0.039 RESID 39 (T): 2.001 ----- 0.847 0.033 -0.175 0.276 RESID 40 (L): 1.942 ----- -2.418 ----- ----- 0.904 RESID 41 (E): 2.876 ----- -0.649 -0.960 -2.239 0.102 RESID 42 (W): 5.180 ----- -1.767 -1.389 -2.502 0.427 RESID 43 (V): 11.392 ----- 1.562 2.906 -4.309 -0.104 RESID 44 (V): 8.236 ----- 0.397 0.285 -4.384 0.191 RESID 45 (V): -3.003 ----- 3.113 0.584 -0.832 -0.863 RESID 46 (N): -1.043 ----- -0.791 -0.066 -2.536 0.886 RESID 47 (L): 0.884 ----- -0.819 -1.609 -0.965 -0.713 RESID 48 (H): 1.014 ----- -2.004 -1.381 -0.885 -0.054 RESID 49 (T): -1.385 ----- -0.887 -2.191 -4.793 -0.920 RESID 50 (S): -0.770 ----- -0.091 -1.514 1.337 -0.937 RESID 51 (V): -3.341 ----- 0.659 -0.142 -0.857 -0.271 RESID 52 (D): 3.557 ----- -1.740 2.473 -0.813 1.159 RESID 53 (V): -1.386 ----- 0.023 -1.615 2.274 -0.524 RESID 54 (T): -3.538 ----- 0.433 -1.388 -1.058 0.707 RESID 55 (S): -0.001 ----- -0.399 1.234 -0.393 0.354 RESID 56 (Y): 0.892 ----- -2.406 2.350 -0.856 -0.715 RESID 57 (Y): 9.354 ----- 1.885 -1.879 -1.339 0.205 RESID 58 (E): -4.726 ----- 1.030 0.262 -1.030 -0.620 RESID 59 (S): 2.779 ----- -0.637 -0.452 2.143 0.451 RESID 60 (S): 6.388 ----- ----- 0.378 0.788 0.881 RESID 61 (P): ----- ----- -1.274 ----- ----- ----- RESID 62 (N): -1.681 ----- -0.492 -1.931 -0.439 -0.286 RESID 63 (S): -0.916 ----- -1.644 0.776 -0.250 -0.628 RESID 64 (E): 1.152 ----- ----- 0.610 -4.208 0.771 RESID 65 (P): ----- ----- -0.140 ----- ----- ----- RESID 66 (R): 0.697 ----- -0.317 0.157 -1.630 -0.612 RESID 67 (F): 1.580 ----- -0.519 -0.682 -1.592 0.206 RESID 68 (L): -1.529 ----- 0.865 -0.608 0.944 0.065 RESID 69 (R): -0.866 ----- -1.001 0.163 -2.770 -0.784 RESID 70 (A): 1.460 ----- 1.083 -0.512 -3.272 0.017 RESID 71 (I): -1.739 ----- -0.190 -0.732 -1.734 -0.680 RESID 72 (L): -0.489 ----- -0.963 1.156 -1.484 -0.199 RESID 73 (N): -3.418 ----- -0.549 -2.027 -0.871 -0.381 RESID 74 (F): 0.447 ----- 0.262 0.177 -0.198 -0.176 RESID 75 (T): -6.222 ----- ----- ----- ----- -0.016 RESID 76 (P): ----- ----- 0.087 ----- ----- ----- RESID 77 (M): 1.933 ----- 0.257 0.413 -2.418 -0.412 RESID 78 (H): 6.777 ----- 0.783 0.517 0.906 0.313 RESID 80 (L): ----- ----- 2.042 ----- ----- ----- RESID 81 (R): -2.144 ----- 0.832 ----- ----- -0.219 RESID 82 (T): -1.630 ----- 0.603 0.179 ----- -0.824 RESID 83 (K): 0.487 ----- 0.765 1.248 -2.584 0.632 RESID 84 (N): -1.211 ----- 1.799 -0.139 -1.117 0.006 RESID 85 (L): 1.851 ----- -0.217 -0.185 -2.651 0.025 RESID 86 (L): -0.610 ----- -0.355 0.938 -1.236 -0.367 RESID 87 (K): 0.323 ----- 1.544 0.949 1.566 0.790 RESID 88 (V): 3.480 ----- 3.340 0.483 -1.794 -0.411 RESID 89 (K): 2.922 ----- 0.749 -3.962 -0.783 0.092 RESID 90 (D): -0.879 ----- -0.938 0.215 0.912 -0.101 RESID 91 (G): -1.335 ----- -1.415 -0.672 ----- -0.021 RESID 92 (F): -2.095 ----- -0.493 0.200 1.876 -0.642 RESID 93 (Q): -0.592 ----- -0.270 -0.349 0.926 0.087 RESID 94 (V): 1.926 ----- 1.282 0.476 -0.865 0.488 RESID 95 (D): 0.711 ----- 0.032 -0.720 -1.778 0.071 RESID 96 (N): 2.107 ----- 1.726 -0.657 -0.717 -0.339 RESID 97 (S): 2.654 ----- 1.849 1.285 -1.359 -0.120 RESID 98 (T): -2.183 ----- 0.326 -1.177 -0.196 -0.233 RESID 99 (D): -1.102 ----- -0.848 -1.377 0.989 0.133 RESID 100 (N): 0.022 ----- 0.290 -1.731 -1.103 -0.174 RESID 101 (G): 5.709 ----- -0.800 0.073 ----- -0.221 RESID 102 (N): 2.517 ----- -0.611 -0.749 2.034 0.373 RESID 103 (G): 2.238 ----- 0.325 1.982 ----- 0.266 RESID 104 (G): 2.127 ----- 0.343 0.492 ----- 0.060 RESID 105 (N): 0.606 ----- -1.136 -0.953 -3.776 0.042 RESID 106 (L): 0.271 ----- 0.695 -0.037 -1.521 0.323 RESID 107 (Y): -2.045 ----- 0.225 -0.670 0.227 0.175 RESID 108 (V): -2.397 ----- 1.906 -0.681 -0.691 0.291 RESID 109 (Y): 1.233 ----- ----- 0.560 -1.139 0.890 RESID 110 (P): ----- ----- -1.288 ----- ----- ----- RESID 111 (N): -1.910 ----- 0.152 -1.204 -1.561 -0.461 RESID 112 (A): 1.819 ----- 1.165 0.282 -0.818 0.142 RESID 113 (T): -0.793 ----- -0.326 -0.360 -0.169 0.078 RESID 114 (T): -0.329 ----- -1.847 -3.204 -0.163 -0.122 RESID 115 (G): 5.030 ----- -0.499 -1.903 ----- 0.374 RESID 116 (S): 0.437 ----- 0.338 0.928 0.391 -0.218 RESID 117 (A): 0.108 ----- -1.030 -0.191 -1.135 1.091 RESID 118 (D): -1.132 ----- -0.608 -0.645 -0.626 -0.026 RESID 119 (S): 1.257 ----- -0.138 -0.084 0.508 -0.107 RESID 120 (V): -0.888 ----- -0.547 -1.571 -0.955 0.153 RESID 121 (R): 4.437 ----- 0.402 2.221 -1.254 0.862 RESID 122 (C): -2.989 ----- 0.886 -1.829 18.361 0.057 RESID 123 (R): -3.382 ----- 0.387 0.226 -0.543 0.298 RESID 124 (L): 6.493 ----- -1.053 ----- ----- 1.025 RESID 125 (R): -0.466 ----- 1.112 -0.500 -2.131 -0.027 RESID 126 (M): -20.072 ----- 1.064 -0.319 -2.373 0.202 RESID 127 (C): 0.392 ----- ----- -3.591 20.082 0.284 RESID 128 (P): ----- ----- -0.275 ----- ----- ----- RESID 129 (W): -5.196 ----- -3.024 -0.392 -0.671 -0.727 RESID 130 (T): -1.307 ----- -1.293 -0.426 -1.213 0.095 RESID 131 (S): 5.550 ----- 0.275 0.895 -0.681 0.214 RESID 132 (N): 2.199 ----- -0.439 0.293 -0.616 1.237 RESID 133 (S): -1.950 ----- -0.940 -0.179 -0.635 -0.010 RESID 134 (K): -0.191 ----- 1.168 -0.355 -1.431 -0.426 RESID 135 (M): 1.010 ----- 0.283 0.229 -0.601 -0.222 RESID 136 (T): -1.139 ----- 0.649 0.035 -0.785 0.210 RESID 137 (A): 3.148 ----- -1.381 -0.241 -1.630 0.294 RESID 138 (P): ----- ----- -0.700 ----- ----- ----- RESID 139 (D): 1.037 ----- -2.062 -0.453 -0.715 -0.768 RESID 140 (E): -1.202 ----- 0.508 -0.624 -1.173 -0.147 RESID 141 (E): 0.700 ----- -0.852 -0.716 -0.898 -0.361 RESID 142 (M): 2.939 ----- 0.014 -0.439 0.442 -1.023 RESID 143 (L): -1.346 ----- 2.161 0.183 -1.304 0.246 RESID 144 (R): 3.160 ----- 1.807 -0.343 -1.365 -0.333 RESID 145 (K): 0.977 ----- -0.090 -0.446 -0.387 -0.144 RESID 146 (M): -2.001 ----- -0.335 -0.448 0.028 -0.420 RESID 147 (S): 3.290 ----- -1.033 0.776 -0.909 -0.310 RESID 148 (E): -2.598 ----- 1.625 0.407 0.091 0.914 RESID 149 (V): 5.341 ----- -1.323 0.937 ----- -0.169 RESID 150 (L): -1.741 ----- 0.412 -0.040 -2.273 -0.883 RESID 151 (N): -3.570 ----- 2.123 -0.245 -0.146 -0.031 RESID 152 (L): -0.330 ----- ----- 0.963 -2.106 -0.181 RESID 153 (P): ----- ----- 2.044 ----- ----- ----- RESID 154 (N): 2.374 ----- 2.141 -0.552 -1.334 0.413 RESID 155 (Y): -0.261 ----- -1.652 -2.138 -2.387 0.150 DATA CS_STAT_INFO N RMS: 3.476 ppm Count: 141 Average Difference: -0.247 +/- 3.480 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: 1.169 ppm Count: 143 Average Difference: 0.032 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 136 Average Difference: 0.392 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 127 Average Difference: 0.309 +/- 3.762 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 141 Average Difference: 0.001 +/- 0.490 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 121.510 1.081 RESID 2 (H): C 174.514 174.514 174.629 -0.115 RESID 2 (H): CA 54.301 54.301 54.788 -0.487 RESID 2 (H): CB 28.454 28.454 30.668 -2.214 RESID 2 (H): H 8.695 8.695 8.928 -0.233 RESID 3 (S): N 120.223 120.223 119.321 0.902 RESID 3 (S): C 175.623 175.623 174.954 0.669 RESID 3 (S): CA 58.703 58.703 58.685 0.018 RESID 3 (S): CB 63.275 63.275 63.739 -0.464 RESID 3 (S): H 8.797 8.797 9.052 -0.255 RESID 4 (L): N 126.300 126.300 126.839 -0.539 RESID 4 (L): C 175.677 175.677 176.296 -0.619 RESID 4 (L): CA 53.049 53.049 53.779 -0.730 RESID 4 (L): CB 41.607 41.607 41.661 -0.054 RESID 4 (L): H 8.332 8.332 8.872 -0.540 RESID 5 (G): N 108.289 108.289 106.697 1.592 RESID 5 (G): C 171.743 171.743 172.141 -0.398 RESID 5 (G): CA 43.650 43.650 44.151 -0.501 RESID 5 (G): H 7.737 7.737 7.647 0.090 RESID 6 (C): N 112.366 112.366 119.802 -7.436 RESID 6 (C): C 172.715 172.715 174.032 -1.317 RESID 6 (C): CA 54.724 54.724 57.763 -3.039 RESID 6 (C): CB 48.588 48.588 29.839 18.749 RESID 6 (C): H 7.688 7.688 8.037 -0.349 RESID 7 (Y): N 122.399 122.399 119.941 2.458 RESID 7 (Y): C 174.024 174.024 174.293 -0.269 RESID 7 (Y): CA 56.653 56.653 56.069 0.584 RESID 7 (Y): CB 39.522 39.522 41.625 -2.103 RESID 7 (Y): H 8.733 8.733 8.870 -0.137 RESID 8 (F): N 123.806 123.806 122.188 1.618 RESID 8 (F): C 175.708 175.708 175.515 0.193 RESID 8 (F): CA 56.708 56.708 56.670 0.038 RESID 8 (F): CB 39.575 39.575 40.888 -1.313 RESID 8 (F): H 9.088 9.088 8.979 0.109 RESID 9 (K): N 121.663 121.663 123.194 -1.531 RESID 9 (K): C 176.024 176.024 175.504 0.520 RESID 9 (K): CA 51.389 51.389 53.853 -2.465 RESID 9 (K): CB 37.561 37.561 36.727 0.834 RESID 9 (K): H 9.284 9.284 9.015 0.269 RESID 10 (G): N 109.739 109.739 108.218 1.521 RESID 10 (G): C 172.722 172.722 173.595 -0.873 RESID 10 (G): CA 44.202 44.202 43.848 0.354 RESID 10 (G): H 8.755 8.755 8.498 0.257 RESID 11 (I): N 122.761 122.761 124.216 -1.455 RESID 11 (I): C 174.106 174.106 174.826 -0.720 RESID 11 (I): CA 60.112 60.112 60.235 -0.123 RESID 11 (I): CB 42.745 42.745 41.316 1.429 RESID 11 (I): H 8.212 8.212 8.853 -0.641 RESID 12 (N): N 127.675 127.675 126.695 0.980 RESID 12 (N): CA 49.739 49.739 50.267 -0.528 RESID 12 (N): CB 37.585 37.585 38.497 -0.912 RESID 12 (N): H 9.050 9.050 8.787 0.263 RESID 13 (P): C 176.450 176.450 176.466 -0.016 RESID 14 (T): N 115.695 115.695 118.242 -2.547 RESID 14 (T): C 173.172 173.172 173.778 -0.606 RESID 14 (T): CA 59.908 59.908 61.996 -2.088 RESID 14 (T): CB 70.727 70.727 71.180 -0.453 RESID 14 (T): H 9.320 9.320 8.477 0.843 RESID 15 (K): N 123.952 123.952 128.341 -4.389 RESID 15 (K): C 177.147 177.147 175.607 1.540 RESID 15 (K): CA 55.686 55.686 55.779 -0.093 RESID 15 (K): CB 31.964 31.964 33.360 -1.396 RESID 15 (K): H 8.534 8.534 8.680 -0.146 RESID 16 (V): N 129.976 129.976 127.814 2.162 RESID 16 (V): CA 58.944 58.944 58.658 0.286 RESID 16 (V): CB 32.014 32.014 34.362 -2.348 RESID 16 (V): H 8.836 8.836 8.831 0.005 RESID 17 (P): C 176.397 176.397 176.013 0.384 RESID 18 (S): N 117.885 117.885 115.294 2.591 RESID 18 (S): C 174.516 174.516 175.108 -0.592 RESID 18 (S): CA 56.695 56.695 57.282 -0.587 RESID 18 (S): CB 64.232 64.232 64.424 -0.192 RESID 18 (S): H 8.303 8.303 7.888 0.415 RESID 19 (S): N 120.346 120.346 118.037 2.309 RESID 19 (S): C 173.829 173.829 174.854 -1.025 RESID 19 (S): CA 58.080 58.080 59.447 -1.367 RESID 19 (S): CB 62.659 62.659 63.173 -0.514 RESID 19 (S): H 8.679 8.679 8.557 0.122 RESID 20 (D): N 126.377 126.377 124.192 2.185 RESID 20 (D): CA 52.384 52.384 52.613 -0.229 RESID 20 (D): CB 41.535 41.535 40.850 0.685 RESID 20 (D): H 8.247 8.247 7.660 0.587 RESID 21 (P): C 177.616 177.616 175.125 2.491 RESID 22 (R): N 119.127 119.127 116.471 2.656 RESID 22 (R): C 175.307 175.307 174.092 1.215 RESID 22 (R): CA 55.414 55.414 55.484 -0.070 RESID 22 (R): CB 28.805 28.805 31.683 -2.878 RESID 22 (R): H 8.692 8.692 7.956 0.736 RESID 23 (T): N 120.270 120.270 111.730 8.540 RESID 23 (T): C 172.509 172.509 173.542 -1.033 RESID 23 (T): CA 63.089 63.089 59.409 3.680 RESID 23 (T): CB 69.254 69.254 71.907 -2.653 RESID 23 (T): H 8.265 8.265 8.323 -0.058 RESID 24 (V): N 129.461 129.461 122.385 7.076 RESID 24 (V): C 174.663 174.663 174.669 -0.006 RESID 24 (V): CA 60.984 60.984 61.099 -0.115 RESID 24 (V): CB 31.604 31.604 33.415 -1.811 RESID 24 (V): H 8.992 8.992 8.507 0.485 RESID 25 (L): N 126.449 126.449 129.276 -2.827 RESID 25 (L): C 174.669 174.669 175.870 -1.201 RESID 25 (L): CA 52.247 52.247 53.364 -1.117 RESID 25 (L): CB 44.162 44.162 42.111 2.051 RESID 25 (L): H 9.281 9.281 8.825 0.456 RESID 26 (K): N 120.574 120.574 123.441 -2.867 RESID 26 (K): C 175.637 175.637 175.343 0.294 RESID 26 (K): CA 53.665 53.665 55.271 -1.606 RESID 26 (K): CB 36.820 36.820 34.457 2.363 RESID 26 (K): H 8.832 8.832 8.774 0.058 RESID 27 (C): N 126.079 126.079 126.853 -0.774 RESID 27 (C): C 172.527 172.527 174.099 -1.572 RESID 27 (C): CA 52.428 52.428 57.623 -5.195 RESID 27 (C): CB 44.628 44.628 25.820 18.808 RESID 27 (C): H 8.709 8.709 8.932 -0.223 RESID 28 (T): N 122.887 122.887 122.798 0.089 RESID 28 (T): C 172.844 172.844 173.711 -0.867 RESID 28 (T): CA 64.228 64.228 63.873 0.355 RESID 28 (T): CB 68.222 68.222 69.383 -1.161 RESID 28 (T): H 8.086 8.086 8.472 -0.386 RESID 29 (L): N 127.761 127.761 129.137 -1.376 RESID 29 (L): CA 50.361 50.361 51.946 -1.585 RESID 29 (L): CB 39.791 39.791 42.490 -2.699 RESID 29 (L): H 8.452 8.452 8.243 0.209 RESID 30 (P): C 174.451 174.451 176.152 -1.701 RESID 31 (D): N 120.693 120.693 122.706 -2.013 RESID 31 (D): C 175.442 175.442 175.337 0.105 RESID 31 (D): CA 52.922 52.922 54.211 -1.289 RESID 31 (D): CB 38.245 38.245 39.520 -1.275 RESID 31 (D): H 8.380 8.380 8.664 -0.284 RESID 32 (V): N 127.962 127.962 123.317 4.645 RESID 32 (V): C 173.841 173.841 175.588 -1.747 RESID 32 (V): CA 60.968 60.968 61.537 -0.569 RESID 32 (V): CB 33.402 33.402 33.323 0.079 RESID 32 (V): H 7.195 7.195 7.896 -0.701 RESID 33 (K): N 127.967 127.967 129.873 -1.906 RESID 33 (K): C 176.805 176.805 175.178 1.627 RESID 33 (K): CA 54.758 54.758 55.685 -0.927 RESID 33 (K): CB 30.073 30.073 31.474 -1.401 RESID 33 (K): H 8.375 8.375 8.755 -0.380 RESID 34 (V): N 110.772 110.772 120.429 -9.657 RESID 34 (V): C 174.766 174.766 174.345 0.421 RESID 34 (V): CA 56.939 56.939 60.370 -3.430 RESID 34 (V): CB 34.674 34.674 36.372 -1.698 RESID 34 (V): H 6.445 6.445 7.463 -1.018 RESID 35 (N): N 123.757 123.757 124.257 -0.500 RESID 35 (N): C 173.218 173.218 173.853 -0.635 RESID 35 (N): CA 53.636 53.636 53.206 0.430 RESID 35 (N): CB 36.128 36.128 37.170 -1.042 RESID 35 (N): H 8.723 8.723 8.803 -0.080 RESID 36 (A): N 124.355 124.355 126.315 -1.960 RESID 36 (A): C 175.731 175.731 175.455 0.276 RESID 36 (A): H 7.176 7.176 8.116 -0.940 RESID 37 (S): N 116.842 116.842 116.010 0.832 RESID 37 (S): C 173.137 173.137 174.175 -1.038 RESID 37 (S): CA 56.592 56.592 56.745 -0.153 RESID 37 (S): CB 65.760 65.760 64.144 1.616 RESID 37 (S): H 8.185 8.185 8.594 -0.409 RESID 38 (W): N 123.519 123.519 129.642 -6.123 RESID 38 (W): C 174.100 174.100 176.334 -2.234 RESID 38 (W): CA 54.834 54.834 54.943 -0.109 RESID 38 (W): CB 28.594 28.594 30.764 -2.170 RESID 38 (W): H 8.895 8.895 8.943 -0.048 RESID 39 (T): N 120.476 120.476 121.012 -0.536 RESID 39 (T): C 174.400 174.400 173.589 0.811 RESID 39 (T): CA 61.580 61.580 61.877 -0.297 RESID 39 (T): CB 70.182 70.182 70.516 -0.334 RESID 39 (T): H 9.073 9.073 9.196 -0.123 RESID 40 (L): N 129.561 129.561 127.851 1.710 RESID 40 (L): C 173.008 173.008 175.405 -2.397 RESID 40 (L): H 10.036 10.036 9.199 0.837 RESID 41 (E): N 126.217 126.217 122.612 3.605 RESID 41 (E): C 174.208 174.208 174.881 -0.673 RESID 41 (E): CA 53.151 53.151 54.503 -1.352 RESID 41 (E): CB 31.092 31.092 34.068 -2.976 RESID 41 (E): H 8.504 8.504 8.436 0.068 RESID 42 (W): N 131.942 131.942 126.943 4.999 RESID 42 (W): C 174.332 174.332 175.985 -1.653 RESID 42 (W): CA 55.084 55.084 56.898 -1.814 RESID 42 (W): CB 27.913 27.913 30.550 -2.637 RESID 42 (W): H 9.446 9.446 9.041 0.405 RESID 43 (V): N 127.871 127.871 123.276 4.595 RESID 43 (V): C 175.693 175.693 174.998 0.695 RESID 43 (V): CA 62.219 62.219 61.013 1.206 RESID 43 (V): CB 31.454 31.454 35.116 -3.662 RESID 43 (V): H 9.065 9.065 9.376 -0.311 RESID 44 (V): N 129.882 129.882 126.516 3.366 RESID 44 (V): C 176.740 176.740 176.382 0.358 RESID 44 (V): CA 61.175 61.175 61.195 -0.020 RESID 44 (V): CB 28.485 28.485 32.056 -3.571 RESID 44 (V): H 8.895 8.895 9.033 -0.138 RESID 45 (V): N 125.719 125.719 129.686 -3.967 RESID 45 (V): C 179.320 179.320 176.512 2.808 RESID 45 (V): CA 66.862 66.862 66.018 0.844 RESID 45 (V): CB 31.205 31.205 32.074 -0.869 RESID 45 (V): H 7.462 7.462 8.365 -0.903 RESID 46 (N): N 114.964 114.964 116.136 -1.172 RESID 46 (N): C 175.545 175.545 176.029 -0.484 RESID 46 (N): CA 54.810 54.810 55.243 -0.433 RESID 46 (N): CB 36.077 36.077 38.544 -2.467 RESID 46 (N): H 8.550 8.550 7.661 0.889 RESID 47 (L): N 117.360 117.360 116.104 1.256 RESID 47 (L): C 175.920 175.920 176.405 -0.485 RESID 47 (L): CA 53.266 53.266 54.559 -1.293 RESID 47 (L): CB 41.645 41.645 42.291 -0.646 RESID 47 (L): H 7.023 7.023 7.652 -0.629 RESID 48 (H): N 116.042 116.042 115.233 0.809 RESID 48 (H): C 172.021 172.021 174.127 -2.106 RESID 48 (H): CA 55.594 55.594 57.087 -1.493 RESID 48 (H): CB 26.230 26.230 26.808 -0.578 RESID 48 (H): H 7.581 7.581 7.742 -0.161 RESID 49 (T): N 107.923 107.923 111.497 -3.574 RESID 49 (T): C 171.828 171.828 172.286 -0.458 RESID 49 (T): CA 58.493 58.493 60.277 -1.784 RESID 49 (T): CB 68.152 68.152 71.345 -3.193 RESID 49 (T): H 7.011 7.011 7.803 -0.792 RESID 50 (S): N 114.393 114.393 115.439 -1.046 RESID 50 (S): C 172.904 172.904 172.828 0.076 RESID 50 (S): CA 55.318 55.318 56.732 -1.414 RESID 50 (S): CB 66.748 66.748 66.534 0.214 RESID 50 (S): H 8.066 8.066 8.172 -0.106 RESID 51 (V): N 123.100 123.100 119.244 3.856 RESID 51 (V): C 176.585 176.585 175.640 0.945 RESID 51 (V): CA 63.214 63.214 62.179 1.034 RESID 51 (V): CB 31.351 31.351 33.043 -1.692 RESID 51 (V): H 8.667 8.667 8.453 0.214 RESID 52 (D): N 129.313 129.313 127.527 1.786 RESID 52 (D): C 173.916 173.916 174.663 -0.747 RESID 52 (D): CA 56.742 56.742 54.146 2.596 RESID 52 (D): CB 39.928 39.928 39.072 0.856 RESID 52 (D): H 9.402 9.402 8.732 0.670 RESID 53 (V): N 118.437 118.437 121.418 -2.981 RESID 53 (V): C 175.402 175.402 173.363 2.039 RESID 53 (V): CA 59.768 59.768 61.512 -1.744 RESID 53 (V): CB 34.846 34.846 34.780 0.066 RESID 53 (V): H 7.080 7.080 8.269 -1.189 RESID 54 (T): N 115.972 115.972 118.354 -2.382 RESID 54 (T): C 174.081 174.081 173.327 0.754 RESID 54 (T): CA 58.682 58.682 59.883 -1.201 RESID 54 (T): CB 70.590 70.590 71.433 -0.843 RESID 54 (T): H 9.682 9.682 8.975 0.707 RESID 55 (S): N 117.493 117.493 118.696 -1.203 RESID 55 (S): C 172.532 172.532 172.839 -0.307 RESID 55 (S): CA 58.440 58.440 56.892 1.548 RESID 55 (S): CB 64.406 64.406 64.954 -0.548 RESID 55 (S): H 9.115 9.115 8.638 0.477 RESID 56 (Y): N 127.570 127.570 126.991 0.579 RESID 56 (Y): C 173.235 173.235 175.362 -2.127 RESID 56 (Y): CA 58.291 58.291 56.059 2.232 RESID 56 (Y): CB 40.634 40.634 40.747 -0.113 RESID 56 (Y): H 8.706 8.706 9.439 -0.733 RESID 57 (Y): N 126.921 126.921 121.665 5.256 RESID 57 (Y): C 175.189 175.189 174.585 0.604 RESID 57 (Y): CA 54.410 54.410 56.456 -2.046 RESID 57 (Y): CB 40.543 40.543 42.003 -1.460 RESID 57 (Y): H 9.160 9.160 9.598 -0.438 RESID 58 (E): N 114.689 114.689 122.768 -8.079 RESID 58 (E): C 176.098 176.098 175.281 0.817 RESID 58 (E): CA 55.321 55.321 54.952 0.369 RESID 58 (E): CB 33.997 33.997 32.852 1.145 RESID 58 (E): H 7.814 7.814 9.053 -1.240 RESID 59 (S): N 118.144 118.144 121.170 -3.026 RESID 59 (S): C 172.474 172.474 173.167 -0.693 RESID 59 (S): CA 56.261 56.261 56.980 -0.719 RESID 59 (S): CB 67.299 67.299 66.101 1.198 RESID 59 (S): H 9.059 9.059 8.261 0.798 RESID 60 (S): N 120.314 120.314 113.463 6.851 RESID 60 (S): CA 56.956 56.956 55.983 0.973 RESID 60 (S): CB 65.027 65.027 64.303 0.724 RESID 60 (S): H 9.489 9.489 8.559 0.930 RESID 61 (P): C 175.753 175.753 176.972 -1.219 RESID 62 (N): N 110.807 110.807 112.209 -1.402 RESID 62 (N): C 174.630 174.630 175.021 -0.391 RESID 62 (N): CA 51.410 51.410 53.235 -1.825 RESID 62 (N): CB 39.956 39.956 40.360 -0.404 RESID 62 (N): H 7.693 7.693 7.923 -0.230 RESID 63 (S): N 115.903 115.903 116.709 -0.806 RESID 63 (S): C 171.926 171.926 173.593 -1.667 RESID 63 (S): CA 57.927 57.927 57.153 0.774 RESID 63 (S): CB 64.472 64.472 64.461 0.011 RESID 63 (S): H 7.636 7.636 8.106 -0.470 RESID 64 (E): N 128.229 128.229 127.696 0.533 RESID 64 (E): CA 55.327 55.327 53.987 1.340 RESID 64 (E): CB 25.436 25.436 29.424 -3.988 RESID 64 (E): H 9.432 9.432 8.615 0.817 RESID 65 (P): C 175.912 175.912 175.905 0.007 RESID 66 (R): N 125.093 125.093 124.425 0.668 RESID 66 (R): C 175.221 175.221 175.419 -0.198 RESID 66 (R): CA 53.753 53.753 53.286 0.467 RESID 66 (R): CB 32.172 32.172 33.913 -1.741 RESID 66 (R): H 8.054 8.054 8.600 -0.546 RESID 67 (F): N 126.028 126.028 124.620 1.408 RESID 67 (F): C 174.478 174.478 175.052 -0.574 RESID 67 (F): CA 58.896 58.896 58.977 -0.081 RESID 67 (F): CB 38.054 38.054 38.930 -0.876 RESID 67 (F): H 9.078 9.078 8.876 0.202 RESID 68 (L): N 127.080 127.080 128.809 -1.729 RESID 68 (L): C 175.994 175.994 175.424 0.570 RESID 68 (L): CA 54.872 54.872 55.537 -0.665 RESID 68 (L): CB 44.775 44.775 43.441 1.334 RESID 68 (L): H 8.477 8.477 8.688 -0.211 RESID 69 (R): N 111.037 111.037 111.745 -0.708 RESID 69 (R): C 172.738 172.738 173.381 -0.643 RESID 69 (R): CA 54.926 54.926 54.544 0.382 RESID 69 (R): CB 29.729 29.729 32.167 -2.438 RESID 69 (R): H 6.560 6.560 7.142 -0.582 RESID 70 (A): N 124.959 124.959 122.959 2.000 RESID 70 (A): C 177.538 177.538 176.046 1.492 RESID 70 (A): CA 50.155 50.155 51.030 -0.875 RESID 70 (A): CB 18.600 18.600 22.174 -3.575 RESID 70 (A): H 8.749 8.749 8.435 0.314 RESID 71 (I): N 120.318 120.318 122.782 -2.464 RESID 71 (I): C 174.971 174.971 175.382 -0.411 RESID 71 (I): CA 59.181 59.181 59.937 -0.756 RESID 71 (I): CB 40.500 40.500 42.236 -1.736 RESID 71 (I): H 8.532 8.532 9.129 -0.597 RESID 72 (L): N 124.858 124.858 126.678 -1.820 RESID 72 (L): C 176.383 176.383 176.957 -0.574 RESID 72 (L): CA 56.146 56.146 55.443 0.703 RESID 72 (L): CB 40.535 40.535 41.927 -1.392 RESID 72 (L): H 8.370 8.370 8.732 -0.362 RESID 73 (N): N 118.206 118.206 121.545 -3.339 RESID 73 (N): C 174.181 174.181 175.236 -1.055 RESID 73 (N): CA 50.689 50.689 52.429 -1.740 RESID 73 (N): CB 36.110 36.110 37.146 -1.036 RESID 73 (N): H 8.220 8.220 8.478 -0.258 RESID 74 (F): N 123.331 123.331 122.629 0.702 RESID 74 (F): C 176.458 176.458 175.776 0.682 RESID 74 (F): CA 59.394 59.394 59.714 -0.320 RESID 74 (F): CB 39.548 39.548 39.724 -0.176 RESID 74 (F): H 7.606 7.606 8.088 -0.482 RESID 75 (T): N 109.350 109.350 114.669 -5.319 RESID 75 (T): H 7.826 7.826 8.021 -0.195 RESID 76 (P): C 176.832 176.832 176.904 -0.072 RESID 77 (M): N 122.265 122.265 116.029 6.236 RESID 77 (M): C 176.515 176.515 177.009 -0.494 RESID 77 (M): CA 55.525 55.525 57.782 -2.257 RESID 77 (M): CB 30.039 30.039 32.607 -2.568 RESID 77 (M): H 8.404 8.404 8.678 -0.274 RESID 78 (H): N 123.575 123.575 118.871 4.704 RESID 78 (H): C 175.951 175.951 175.597 0.354 RESID 78 (H): CA 55.574 55.574 55.307 0.267 RESID 78 (H): CB 29.895 29.895 27.432 2.463 RESID 78 (H): H 8.469 8.469 8.118 0.351 RESID 80 (L): C 177.711 177.711 176.115 1.596 RESID 81 (R): N 119.707 119.707 120.503 -0.796 RESID 81 (R): C 177.060 177.060 175.960 1.100 RESID 81 (R): H 8.368 8.368 8.746 -0.378 RESID 82 (T): N 114.163 114.163 111.708 2.455 RESID 82 (T): C 174.712 174.712 175.206 -0.494 RESID 82 (T): CA 62.533 62.533 62.512 0.021 RESID 82 (T): H 7.936 7.936 8.262 -0.326 RESID 83 (K): N 121.875 121.875 121.770 0.105 RESID 83 (K): C 175.855 175.855 175.602 0.253 RESID 83 (K): CA 55.700 55.700 55.197 0.503 RESID 83 (K): CB 32.322 32.322 33.945 -1.623 RESID 83 (K): H 8.092 8.092 7.858 0.234 RESID 84 (N): N 118.272 118.272 119.144 -0.872 RESID 84 (N): C 176.216 176.216 175.307 0.909 RESID 84 (N): CA 52.602 52.602 52.717 -0.114 RESID 84 (N): CB 38.706 38.706 39.260 -0.554 RESID 84 (N): H 8.163 8.163 8.428 -0.265 RESID 85 (L): N 123.394 123.394 119.990 3.404 RESID 85 (L): C 176.987 176.987 176.965 0.022 RESID 85 (L): CA 54.266 54.266 53.380 0.886 RESID 85 (L): CB 40.497 40.497 44.287 -3.790 RESID 85 (L): H 8.382 8.382 8.196 0.186 RESID 86 (L): N 122.330 122.330 120.537 1.793 RESID 86 (L): C 175.867 175.867 176.467 -0.600 RESID 86 (L): CA 54.615 54.615 55.450 -0.835 RESID 86 (L): CB 42.488 42.488 41.414 1.074 RESID 86 (L): H 8.350 8.350 8.281 0.069 RESID 87 (K): N 121.964 121.964 122.408 -0.444 RESID 87 (K): C 179.215 179.215 178.195 1.020 RESID 87 (K): CA 54.413 54.413 54.684 -0.271 RESID 87 (K): CB 35.919 35.919 35.252 0.667 RESID 87 (K): H 9.560 9.560 8.777 0.783 RESID 88 (V): N 124.714 124.714 121.119 3.595 RESID 88 (V): C 181.289 181.289 178.018 3.271 RESID 88 (V): CA 66.731 66.731 66.325 0.406 RESID 88 (V): CB 30.096 30.096 31.674 -1.578 RESID 88 (V): H 8.331 8.331 8.853 -0.522 RESID 89 (K): N 119.721 119.721 117.306 2.415 RESID 89 (K): C 176.988 176.988 176.455 0.533 RESID 89 (K): CA 54.733 54.733 58.830 -4.097 RESID 89 (K): CB 30.437 30.437 31.316 -0.879 RESID 89 (K): H 8.356 8.356 8.263 0.093 RESID 90 (D): N 117.057 117.057 117.476 -0.419 RESID 90 (D): C 174.938 174.938 175.924 -0.986 RESID 90 (D): CA 54.722 54.722 54.360 0.362 RESID 90 (D): CB 42.585 42.585 41.810 0.775 RESID 90 (D): H 7.613 7.613 7.861 -0.248 RESID 91 (G): N 104.457 104.457 106.152 -1.695 RESID 91 (G): C 172.136 172.136 173.589 -1.453 RESID 91 (G): CA 44.478 44.478 45.278 -0.800 RESID 91 (G): H 8.078 8.078 8.180 -0.102 RESID 92 (F): N 117.903 117.903 120.102 -2.199 RESID 92 (F): C 173.925 173.925 174.361 -0.436 RESID 92 (F): CA 56.773 56.773 56.865 -0.092 RESID 92 (F): CB 42.583 42.583 40.580 2.003 RESID 92 (F): H 7.038 7.038 7.619 -0.581 RESID 93 (Q): N 123.497 123.497 124.548 -1.051 RESID 93 (Q): C 173.550 173.550 174.024 -0.474 RESID 93 (Q): CA 53.751 53.751 54.338 -0.587 RESID 93 (Q): CB 33.893 33.893 32.551 1.342 RESID 93 (Q): H 8.716 8.716 8.677 0.039 RESID 94 (V): N 130.740 130.740 129.089 1.651 RESID 94 (V): C 176.502 176.502 175.268 1.234 RESID 94 (V): CA 61.531 61.531 61.238 0.293 RESID 94 (V): CB 32.147 32.147 33.059 -0.912 RESID 94 (V): H 9.180 9.180 8.727 0.453 RESID 95 (D): N 128.925 128.925 127.928 0.997 RESID 95 (D): C 175.655 175.655 176.184 -0.529 RESID 95 (D): CA 54.302 54.302 54.836 -0.534 RESID 95 (D): CB 40.101 40.101 41.778 -1.677 RESID 95 (D): H 8.397 8.397 8.581 -0.184 RESID 96 (N): N 126.934 126.934 124.163 2.771 RESID 96 (N): C 176.193 176.193 175.070 1.123 RESID 96 (N): CA 51.702 51.702 52.376 -0.674 RESID 96 (N): CB 38.784 38.784 38.442 0.342 RESID 96 (N): H 8.367 8.367 8.554 -0.187 RESID 97 (S): N 117.606 117.606 115.889 1.717 RESID 97 (S): C 176.522 176.522 174.850 1.672 RESID 97 (S): CA 58.237 58.237 57.143 1.094 RESID 97 (S): CB 63.473 63.473 64.807 -1.334 RESID 97 (S): H 8.645 8.645 8.706 -0.061 RESID 98 (T): N 115.391 115.391 117.247 -1.856 RESID 98 (T): C 175.591 175.591 175.308 0.283 RESID 98 (T): CA 61.477 61.477 62.841 -1.364 RESID 98 (T): CB 68.670 68.670 68.841 -0.171 RESID 98 (T): H 8.722 8.722 8.879 -0.157 RESID 99 (D): N 120.196 120.196 121.098 -0.902 RESID 99 (D): C 176.485 176.485 177.306 -0.821 RESID 99 (D): CA 54.177 54.177 55.542 -1.365 RESID 99 (D): CB 42.256 42.256 41.257 0.999 RESID 99 (D): H 8.326 8.326 8.138 0.188 RESID 100 (N): N 118.377 118.377 118.099 0.278 RESID 100 (N): C 176.916 176.916 176.631 0.285 RESID 100 (N): CA 52.768 52.768 54.453 -1.685 RESID 100 (N): CB 37.948 37.948 39.105 -1.157 RESID 100 (N): H 7.905 7.905 7.987 -0.082 RESID 101 (G): N 110.470 110.470 104.954 5.516 RESID 101 (G): C 173.824 173.824 174.814 -0.990 RESID 101 (G): CA 45.458 45.458 45.342 0.117 RESID 101 (G): H 8.450 8.450 8.676 -0.226 RESID 102 (N): N 121.816 121.816 119.455 2.361 RESID 102 (N): C 174.402 174.402 175.256 -0.854 RESID 102 (N): CA 51.446 51.446 52.341 -0.895 RESID 102 (N): CB 40.494 40.494 38.580 1.915 RESID 102 (N): H 8.707 8.707 8.311 0.396 RESID 103 (G): N 108.784 108.784 106.744 2.040 RESID 103 (G): C 174.814 174.814 174.137 0.677 RESID 103 (G): CA 47.206 47.206 45.467 1.739 RESID 103 (G): H 7.977 7.977 7.798 0.179 RESID 104 (G): N 114.736 114.736 113.851 0.885 RESID 104 (G): C 174.470 174.470 174.204 0.266 RESID 104 (G): CA 45.274 45.274 44.968 0.305 RESID 104 (G): H 8.589 8.589 8.651 -0.062 RESID 105 (N): N 120.001 120.001 119.857 0.144 RESID 105 (N): C 171.914 171.914 173.145 -1.231 RESID 105 (N): CA 52.052 52.052 53.090 -1.038 RESID 105 (N): CB 36.579 36.579 40.629 -4.050 RESID 105 (N): H 7.561 7.561 8.128 -0.567 RESID 106 (L): N 122.396 122.396 122.576 -0.180 RESID 106 (L): C 175.196 175.196 174.671 0.525 RESID 106 (L): CA 52.957 52.957 53.229 -0.272 RESID 106 (L): CB 41.741 41.741 43.146 -1.405 RESID 106 (L): H 7.775 7.775 7.607 0.168 RESID 107 (Y): N 123.722 123.722 126.226 -2.504 RESID 107 (Y): C 175.955 175.955 175.857 0.098 RESID 107 (Y): CA 55.879 55.879 57.082 -1.203 RESID 107 (Y): CB 39.562 39.562 39.217 0.345 RESID 107 (Y): H 9.210 9.210 9.159 0.051 RESID 108 (V): N 121.472 121.472 123.139 -1.667 RESID 108 (V): C 177.065 177.065 175.018 2.047 RESID 108 (V): CA 60.035 60.035 60.617 -0.582 RESID 108 (V): CB 32.041 32.041 33.206 -1.165 RESID 108 (V): H 8.991 8.991 8.775 0.216 RESID 109 (Y): N 129.064 129.064 127.071 1.993 RESID 109 (Y): CA 57.187 57.187 56.258 0.929 RESID 109 (Y): CB 37.223 37.223 38.619 -1.396 RESID 109 (Y): H 9.242 9.242 8.300 0.942 RESID 110 (P): C 176.067 176.067 177.052 -0.985 RESID 111 (N): N 112.749 112.749 114.517 -1.768 RESID 111 (N): C 175.296 175.296 175.132 0.164 RESID 111 (N): CA 52.972 52.972 54.054 -1.082 RESID 111 (N): CB 36.505 36.505 38.050 -1.545 RESID 111 (N): H 8.031 8.031 8.455 -0.424 RESID 112 (A): N 124.990 124.990 123.323 1.667 RESID 112 (A): C 178.295 178.295 176.894 1.401 RESID 112 (A): CA 52.211 52.211 51.966 0.245 RESID 112 (A): CB 18.690 18.690 19.593 -0.903 RESID 112 (A): H 7.678 7.678 7.548 0.130 RESID 113 (T): N 116.898 116.898 117.199 -0.301 RESID 113 (T): C 175.601 175.601 176.049 -0.448 RESID 113 (T): CA 63.391 63.391 63.278 0.113 RESID 113 (T): CB 69.220 69.220 69.742 -0.522 RESID 113 (T): H 8.530 8.530 8.369 0.161 RESID 114 (T): N 122.908 122.908 122.288 0.620 RESID 114 (T): C 175.178 175.178 176.764 -1.586 RESID 114 (T): CA 63.941 63.941 67.517 -3.576 RESID 114 (T): CB 68.628 68.628 68.658 -0.030 RESID 114 (T): H 8.530 8.530 8.671 -0.141 RESID 115 (G): N 114.662 114.662 109.381 5.281 RESID 115 (G): C 175.853 175.853 176.490 -0.637 RESID 115 (G): CA 45.060 45.060 47.161 -2.101 RESID 115 (G): H 8.822 8.822 8.360 0.462 RESID 116 (S): N 118.029 118.029 119.082 -1.053 RESID 116 (S): C 176.740 176.740 177.313 -0.573 RESID 116 (S): CA 61.370 61.370 61.019 0.351 RESID 116 (S): CB 62.652 62.652 63.206 -0.554 RESID 116 (S): H 8.138 8.138 8.245 -0.107 RESID 117 (A): N 124.981 124.981 124.813 0.168 RESID 117 (A): C 178.629 178.629 179.817 -1.188 RESID 117 (A): CA 54.730 54.730 55.129 -0.399 RESID 117 (A): CB 17.293 17.293 18.152 -0.859 RESID 117 (A): H 8.787 8.787 8.246 0.541 RESID 118 (D): N 115.338 115.338 116.641 -1.303 RESID 118 (D): C 176.339 176.339 177.314 -0.975 RESID 118 (D): CA 55.247 55.247 56.530 -1.283 RESID 118 (D): CB 40.254 40.254 40.617 -0.363 RESID 118 (D): H 7.937 7.937 8.166 -0.229 RESID 119 (S): N 115.239 115.239 113.811 1.428 RESID 119 (S): C 173.992 173.992 174.303 -0.311 RESID 119 (S): CA 57.490 57.490 57.941 -0.451 RESID 119 (S): CB 64.406 64.406 63.109 1.296 RESID 119 (S): H 7.831 7.831 7.582 0.249 RESID 120 (V): N 124.259 124.259 124.866 -0.607 RESID 120 (V): C 175.395 175.395 176.008 -0.613 RESID 120 (V): CA 62.132 62.132 63.729 -1.597 RESID 120 (V): CB 31.292 31.292 32.233 -0.940 RESID 120 (V): H 7.360 7.360 7.347 0.013 RESID 121 (R): N 129.213 129.213 124.832 4.381 RESID 121 (R): C 174.280 174.280 174.098 0.182 RESID 121 (R): CA 55.023 55.023 52.659 2.364 RESID 121 (R): CB 33.303 33.303 34.391 -1.088 RESID 121 (R): H 9.752 9.752 9.003 0.749 RESID 122 (C): N 119.036 119.036 122.009 -2.973 RESID 122 (C): C 174.282 174.282 173.296 0.986 RESID 122 (C): CA 54.809 54.809 57.286 -2.477 RESID 122 (C): CB 46.263 46.263 27.660 18.603 RESID 122 (C): H 8.568 8.568 8.480 0.088 RESID 123 (R): N 124.532 124.532 129.730 -5.198 RESID 123 (R): C 175.100 175.100 174.222 0.878 RESID 123 (R): CA 55.158 55.158 55.245 -0.087 RESID 123 (R): CB 30.910 30.910 32.700 -1.790 RESID 123 (R): H 9.099 9.099 8.681 0.418 RESID 124 (L): N 132.168 132.168 127.920 4.248 RESID 124 (L): C 173.758 173.758 174.388 -0.630 RESID 124 (L): H 10.076 10.076 9.149 0.927 RESID 125 (R): N 128.271 128.271 128.779 -0.508 RESID 125 (R): C 175.505 175.505 174.264 1.241 RESID 125 (R): CA 53.601 53.601 54.053 -0.452 RESID 125 (R): CB 30.799 30.799 32.143 -1.344 RESID 125 (R): H 9.086 9.086 9.074 0.012 RESID 126 (M): N 108.020 108.020 128.131 -20.111 RESID 126 (M): C 174.911 174.911 173.990 0.921 RESID 126 (M): CA 54.118 54.118 54.447 -0.329 RESID 126 (M): CB 33.459 33.459 34.500 -1.041 RESID 126 (M): H 9.003 9.003 8.803 0.200 RESID 127 (C): N 126.794 126.794 127.274 -0.480 RESID 127 (C): CA 52.185 52.185 55.929 -3.744 RESID 127 (C): CB 46.262 46.262 26.262 20.000 RESID 127 (C): H 8.849 8.849 9.018 -0.169 RESID 128 (P): C 174.880 174.880 176.014 -1.134 RESID 129 (W): N 118.064 118.064 119.169 -1.105 RESID 129 (W): C 173.252 173.252 174.083 -0.831 RESID 129 (W): CA 55.336 55.336 55.120 0.216 RESID 129 (W): CB 32.046 32.046 32.645 -0.599 RESID 129 (W): H 7.775 7.775 8.300 -0.525 RESID 130 (T): N 112.900 112.900 112.804 0.096 RESID 130 (T): C 172.690 172.690 173.976 -1.286 RESID 130 (T): CA 58.923 58.923 60.022 -1.099 RESID 130 (T): CB 69.380 69.380 70.605 -1.225 RESID 130 (T): H 8.810 8.810 8.732 0.078 RESID 131 (S): N 122.448 122.448 116.852 5.596 RESID 131 (S): C 174.399 174.399 174.205 0.194 RESID 131 (S): CA 58.582 58.582 57.938 0.644 RESID 131 (S): CB 63.356 63.356 63.951 -0.595 RESID 131 (S): H 8.898 8.898 8.696 0.202 RESID 132 (N): N 124.196 124.196 121.841 2.355 RESID 132 (N): C 175.577 175.577 175.989 -0.412 RESID 132 (N): CA 52.167 52.167 52.100 0.067 RESID 132 (N): CB 38.071 38.071 38.870 -0.799 RESID 132 (N): H 8.785 8.785 7.484 1.301 RESID 133 (S): N 120.691 120.691 123.122 -2.431 RESID 133 (S): C 174.574 174.574 175.465 -0.891 RESID 133 (S): CA 59.820 59.820 59.962 -0.142 RESID 133 (S): CB 62.342 62.342 62.842 -0.500 RESID 133 (S): H 8.580 8.580 8.644 -0.064 RESID 134 (K): N 119.450 119.450 119.891 -0.441 RESID 134 (K): C 176.698 176.698 176.248 0.450 RESID 134 (K): CA 55.687 55.687 56.729 -1.042 RESID 134 (K): CB 31.360 31.360 32.770 -1.410 RESID 134 (K): H 7.904 7.904 8.172 -0.268 RESID 135 (M): N 121.695 121.695 119.181 2.514 RESID 135 (M): C 175.354 175.354 175.588 -0.234 RESID 135 (M): CA 55.498 55.498 55.189 0.309 RESID 135 (M): CB 33.295 33.295 33.644 -0.349 RESID 135 (M): H 7.343 7.343 7.524 -0.181 RESID 136 (T): N 114.220 114.220 113.033 1.187 RESID 136 (T): C 173.806 173.806 173.334 0.472 RESID 136 (T): CA 61.228 61.228 61.214 0.014 RESID 136 (T): CB 69.201 69.201 69.992 -0.791 RESID 136 (T): H 8.633 8.633 8.550 0.083 RESID 137 (A): N 125.205 125.205 122.437 2.768 RESID 137 (A): C 173.600 173.600 174.599 -0.999 RESID 137 (A): CA 49.842 49.842 49.988 -0.146 RESID 137 (A): CB 19.128 19.128 20.618 -1.490 RESID 137 (A): H 7.637 7.637 7.450 0.187 RESID 138 (P): C 175.117 175.117 175.758 -0.641 RESID 139 (D): N 121.528 121.528 120.794 0.734 RESID 139 (D): C 174.966 174.966 177.028 -2.062 RESID 139 (D): CA 51.577 51.577 52.053 -0.476 RESID 139 (D): CB 40.743 40.743 41.456 -0.713 RESID 139 (D): H 7.299 7.299 8.063 -0.764 RESID 140 (E): N 118.631 118.631 119.840 -1.209 RESID 140 (E): C 178.914 178.914 178.411 0.503 RESID 140 (E): CA 59.806 59.806 60.455 -0.649 RESID 140 (E): CB 28.518 28.518 29.683 -1.165 RESID 140 (E): H 8.524 8.524 8.669 -0.145 RESID 141 (E): N 119.900 119.900 119.190 0.710 RESID 141 (E): C 178.162 178.162 178.997 -0.835 RESID 141 (E): CA 58.649 58.649 59.357 -0.708 RESID 141 (E): CB 28.407 28.407 29.285 -0.878 RESID 141 (E): H 8.116 8.116 8.472 -0.356 RESID 142 (M): N 121.303 121.303 118.347 2.956 RESID 142 (M): C 178.689 178.689 178.676 0.013 RESID 142 (M): CA 59.370 59.370 59.789 -0.419 RESID 142 (M): CB 33.252 33.252 32.802 0.450 RESID 142 (M): H 7.989 7.989 8.988 -0.999 RESID 143 (L): N 117.901 117.901 119.740 -1.839 RESID 143 (L): C 180.619 180.619 178.352 2.267 RESID 143 (L): CA 57.813 57.813 57.645 0.168 RESID 143 (L): CB 40.269 40.269 41.342 -1.073 RESID 143 (L): H 8.485 8.485 8.224 0.261 RESID 144 (R): N 120.175 120.175 117.030 3.145 RESID 144 (R): C 180.648 180.648 178.851 1.797 RESID 144 (R): CA 59.250 59.250 59.594 -0.344 RESID 144 (R): CB 28.925 28.925 30.266 -1.341 RESID 144 (R): H 7.900 7.900 8.239 -0.339 RESID 145 (K): N 119.936 119.936 119.131 0.805 RESID 145 (K): C 178.813 178.813 179.006 -0.193 RESID 145 (K): CA 58.624 58.624 59.161 -0.537 RESID 145 (K): CB 32.063 32.063 32.416 -0.353 RESID 145 (K): H 7.850 7.850 7.995 -0.145 RESID 146 (M): N 115.986 115.986 117.425 -1.439 RESID 146 (M): C 176.094 176.094 176.602 -0.508 RESID 146 (M): CA 55.267 55.267 56.100 -0.833 RESID 146 (M): CB 32.898 32.898 32.651 0.247 RESID 146 (M): H 7.776 7.776 8.179 -0.403 RESID 147 (S): N 119.679 119.679 116.457 3.222 RESID 147 (S): C 175.114 175.114 176.160 -1.046 RESID 147 (S): CA 62.736 62.736 62.041 0.695 RESID 147 (S): CB 62.105 62.105 62.986 -0.881 RESID 147 (S): H 7.430 7.430 7.757 -0.327 RESID 148 (E): N 117.968 117.968 121.742 -3.774 RESID 148 (E): C 179.313 179.313 177.639 1.674 RESID 148 (E): CA 59.075 59.075 58.635 0.440 RESID 148 (E): CB 29.538 29.538 29.224 0.314 RESID 148 (E): H 9.216 9.216 8.301 0.915 RESID 149 (V): N 115.349 115.349 117.999 -2.650 RESID 149 (V): C 176.790 176.790 178.003 -1.213 RESID 149 (V): CA 63.864 63.864 64.378 -0.514 RESID 149 (V): H 7.325 7.325 7.669 -0.344 RESID 150 (L): N 119.724 119.724 120.483 -0.759 RESID 150 (L): C 178.010 178.010 177.836 0.174 RESID 150 (L): CA 57.209 57.209 57.543 -0.334 RESID 150 (L): CB 39.426 39.426 41.429 -2.003 RESID 150 (L): H 7.387 7.387 8.268 -0.881 RESID 151 (N): N 112.853 112.853 116.183 -3.330 RESID 151 (N): C 176.682 176.682 174.608 2.074 RESID 151 (N): CA 53.090 53.090 53.369 -0.279 RESID 151 (N): CB 38.296 38.296 38.574 -0.278 RESID 151 (N): H 7.593 7.593 7.675 -0.082 RESID 152 (L): N 122.057 122.057 122.202 -0.145 RESID 152 (L): CA 53.453 53.453 52.255 1.198 RESID 152 (L): CB 39.589 39.589 41.627 -2.038 RESID 152 (L): H 7.193 7.193 7.697 -0.504 RESID 153 (P): C 177.670 177.670 175.564 2.106 RESID 154 (N): N 121.894 121.894 119.403 2.491 RESID 154 (N): C 176.786 176.786 175.193 1.593 RESID 154 (N): CA 52.757 52.757 53.527 -0.770 RESID 154 (N): CB 37.829 37.829 39.367 -1.538 RESID 154 (N): H 8.824 8.824 8.533 0.291 RESID 155 (Y): N 124.386 124.386 125.834 -1.448 RESID 155 (Y): C 173.048 173.048 173.627 -0.579 RESID 155 (Y): CA 55.723 55.723 58.169 -2.446 RESID 155 (Y): CB 39.711 39.711 41.224 -1.513 RESID 155 (Y): H 8.245 8.245 8.486 -0.241 N HA C CA CB H RESID 3 (S): 0.902 ----- 0.669 0.018 -0.464 -0.255 RESID 4 (L): -0.539 ----- -0.619 -0.730 -0.054 -0.540 RESID 5 (G): 1.592 ----- -0.398 -0.501 ----- 0.090 RESID 6 (C): -7.436 ----- -1.317 -3.039 18.749 -0.349 RESID 7 (Y): 2.458 ----- -0.269 0.584 -2.103 -0.137 RESID 8 (F): 1.618 ----- 0.193 0.038 -1.313 0.109 RESID 9 (K): -1.531 ----- 0.520 -2.465 0.834 0.269 RESID 10 (G): 1.521 ----- -0.873 0.354 ----- 0.257 RESID 11 (I): -1.455 ----- -0.720 -0.123 1.429 -0.641 RESID 12 (N): 0.980 ----- ----- -0.528 -0.912 0.263 RESID 13 (P): ----- ----- -0.016 ----- ----- ----- RESID 14 (T): -2.547 ----- -0.606 -2.088 -0.453 0.843 RESID 15 (K): -4.389 ----- 1.540 -0.093 -1.396 -0.146 RESID 16 (V): 2.162 ----- ----- 0.286 -2.348 0.005 RESID 17 (P): ----- ----- 0.384 ----- ----- ----- RESID 18 (S): 2.591 ----- -0.592 -0.587 -0.192 0.415 RESID 19 (S): 2.309 ----- -1.025 -1.367 -0.514 0.122 RESID 20 (D): 2.185 ----- ----- -0.229 0.685 0.587 RESID 21 (P): ----- ----- 2.491 ----- ----- ----- RESID 22 (R): 2.656 ----- 1.215 -0.070 -2.878 0.736 RESID 23 (T): 8.540 ----- -1.033 3.680 -2.653 -0.058 RESID 24 (V): 7.076 ----- -0.006 -0.115 -1.811 0.485 RESID 25 (L): -2.827 ----- -1.201 -1.117 2.051 0.456 RESID 26 (K): -2.867 ----- 0.294 -1.606 2.363 0.058 RESID 27 (C): -0.774 ----- -1.572 -5.195 18.808 -0.223 RESID 28 (T): 0.089 ----- -0.867 0.355 -1.161 -0.386 RESID 29 (L): -1.376 ----- ----- -1.585 -2.699 0.209 RESID 30 (P): ----- ----- -1.701 ----- ----- ----- RESID 31 (D): -2.013 ----- 0.105 -1.289 -1.275 -0.284 RESID 32 (V): 4.645 ----- -1.747 -0.569 0.079 -0.701 RESID 33 (K): -1.906 ----- 1.627 -0.927 -1.401 -0.380 RESID 34 (V): -9.657 ----- 0.421 -3.430 -1.698 -1.018 RESID 35 (N): -0.500 ----- -0.635 0.430 -1.042 -0.080 RESID 36 (A): -1.960 ----- 0.276 ----- ----- -0.940 RESID 37 (S): 0.832 ----- -1.038 -0.153 1.616 -0.409 RESID 38 (W): -6.123 ----- -2.234 -0.109 -2.170 -0.048 RESID 39 (T): -0.536 ----- 0.811 -0.297 -0.334 -0.123 RESID 40 (L): 1.710 ----- -2.397 ----- ----- 0.837 RESID 41 (E): 3.605 ----- -0.673 -1.352 -2.976 0.068 RESID 42 (W): 4.999 ----- -1.653 -1.814 -2.637 0.405 RESID 43 (V): 4.595 ----- 0.695 1.206 -3.662 -0.311 RESID 44 (V): 3.366 ----- 0.358 -0.020 -3.571 -0.138 RESID 45 (V): -3.967 ----- 2.808 0.844 -0.869 -0.903 RESID 46 (N): -1.172 ----- -0.484 -0.433 -2.467 0.889 RESID 47 (L): 1.256 ----- -0.485 -1.293 -0.646 -0.629 RESID 48 (H): 0.809 ----- -2.106 -1.493 -0.578 -0.161 RESID 49 (T): -3.574 ----- -0.458 -1.784 -3.193 -0.792 RESID 50 (S): -1.046 ----- 0.076 -1.414 0.214 -0.106 RESID 51 (V): 3.856 ----- 0.945 1.034 -1.692 0.214 RESID 52 (D): 1.786 ----- -0.747 2.596 0.856 0.670 RESID 53 (V): -2.981 ----- 2.039 -1.744 0.066 -1.189 RESID 54 (T): -2.382 ----- 0.754 -1.201 -0.843 0.707 RESID 55 (S): -1.203 ----- -0.307 1.548 -0.548 0.477 RESID 56 (Y): 0.579 ----- -2.127 2.232 -0.113 -0.733 RESID 57 (Y): 5.256 ----- 0.604 -2.046 -1.460 -0.438 RESID 58 (E): -8.079 ----- 0.817 0.369 1.145 -1.240 RESID 59 (S): -3.026 ----- -0.693 -0.719 1.198 0.798 RESID 60 (S): 6.851 ----- ----- 0.973 0.724 0.930 RESID 61 (P): ----- ----- -1.219 ----- ----- ----- RESID 62 (N): -1.402 ----- -0.391 -1.825 -0.404 -0.230 RESID 63 (S): -0.806 ----- -1.667 0.774 0.011 -0.470 RESID 64 (E): 0.533 ----- ----- 1.340 -3.988 0.817 RESID 65 (P): ----- ----- 0.007 ----- ----- ----- RESID 66 (R): 0.668 ----- -0.198 0.467 -1.741 -0.546 RESID 67 (F): 1.408 ----- -0.574 -0.081 -0.876 0.202 RESID 68 (L): -1.729 ----- 0.570 -0.665 1.334 -0.211 RESID 69 (R): -0.708 ----- -0.643 0.382 -2.438 -0.582 RESID 70 (A): 2.000 ----- 1.492 -0.875 -3.575 0.314 RESID 71 (I): -2.464 ----- -0.411 -0.756 -1.736 -0.597 RESID 72 (L): -1.820 ----- -0.574 0.703 -1.392 -0.362 RESID 73 (N): -3.339 ----- -1.055 -1.740 -1.036 -0.258 RESID 74 (F): 0.702 ----- 0.682 -0.320 -0.176 -0.482 RESID 75 (T): -5.319 ----- ----- ----- ----- -0.195 RESID 76 (P): ----- ----- -0.072 ----- ----- ----- RESID 77 (M): 6.236 ----- -0.494 -2.257 -2.568 -0.274 RESID 78 (H): 4.704 ----- 0.354 0.267 2.463 0.351 RESID 80 (L): ----- ----- 1.596 ----- ----- ----- RESID 81 (R): -0.796 ----- 1.100 ----- ----- -0.378 RESID 82 (T): 2.455 ----- -0.494 0.021 ----- -0.326 RESID 83 (K): 0.105 ----- 0.253 0.503 -1.623 0.234 RESID 84 (N): -0.872 ----- 0.909 -0.114 -0.554 -0.265 RESID 85 (L): 3.404 ----- 0.022 0.886 -3.790 0.186 RESID 86 (L): 1.793 ----- -0.600 -0.835 1.074 0.069 RESID 87 (K): -0.444 ----- 1.020 -0.271 0.667 0.783 RESID 88 (V): 3.595 ----- 3.271 0.406 -1.578 -0.522 RESID 89 (K): 2.415 ----- 0.533 -4.097 -0.879 0.093 RESID 90 (D): -0.419 ----- -0.986 0.362 0.775 -0.248 RESID 91 (G): -1.695 ----- -1.453 -0.800 ----- -0.102 RESID 92 (F): -2.199 ----- -0.436 -0.092 2.003 -0.581 RESID 93 (Q): -1.051 ----- -0.474 -0.587 1.342 0.039 RESID 94 (V): 1.651 ----- 1.234 0.293 -0.912 0.453 RESID 95 (D): 0.997 ----- -0.529 -0.534 -1.677 -0.184 RESID 96 (N): 2.771 ----- 1.123 -0.674 0.342 -0.187 RESID 97 (S): 1.717 ----- 1.672 1.094 -1.334 -0.061 RESID 98 (T): -1.856 ----- 0.283 -1.364 -0.171 -0.157 RESID 99 (D): -0.902 ----- -0.821 -1.365 0.999 0.188 RESID 100 (N): 0.278 ----- 0.285 -1.685 -1.157 -0.082 RESID 101 (G): 5.516 ----- -0.990 0.117 ----- -0.226 RESID 102 (N): 2.361 ----- -0.854 -0.895 1.915 0.396 RESID 103 (G): 2.040 ----- 0.677 1.739 ----- 0.179 RESID 104 (G): 0.885 ----- 0.266 0.305 ----- -0.062 RESID 105 (N): 0.144 ----- -1.231 -1.038 -4.050 -0.567 RESID 106 (L): -0.180 ----- 0.525 -0.272 -1.405 0.168 RESID 107 (Y): -2.504 ----- 0.098 -1.203 0.345 0.051 RESID 108 (V): -1.667 ----- 2.047 -0.582 -1.165 0.216 RESID 109 (Y): 1.993 ----- ----- 0.929 -1.396 0.942 RESID 110 (P): ----- ----- -0.985 ----- ----- ----- RESID 111 (N): -1.768 ----- 0.164 -1.082 -1.545 -0.424 RESID 112 (A): 1.667 ----- 1.401 0.245 -0.903 0.130 RESID 113 (T): -0.301 ----- -0.448 0.113 -0.522 0.161 RESID 114 (T): 0.620 ----- -1.586 -3.576 -0.030 -0.141 RESID 115 (G): 5.281 ----- -0.637 -2.101 ----- 0.462 RESID 116 (S): -1.053 ----- -0.573 0.351 -0.554 -0.107 RESID 117 (A): 0.168 ----- -1.188 -0.399 -0.859 0.541 RESID 118 (D): -1.303 ----- -0.975 -1.283 -0.363 -0.229 RESID 119 (S): 1.428 ----- -0.311 -0.451 1.296 0.249 RESID 120 (V): -0.607 ----- -0.613 -1.597 -0.940 0.013 RESID 121 (R): 4.381 ----- 0.182 2.364 -1.088 0.749 RESID 122 (C): -2.973 ----- 0.986 -2.477 18.603 0.088 RESID 123 (R): -5.198 ----- 0.878 -0.087 -1.790 0.418 RESID 124 (L): 4.248 ----- -0.630 ----- ----- 0.927 RESID 125 (R): -0.508 ----- 1.241 -0.452 -1.344 0.012 RESID 126 (M): -20.111 ----- 0.921 -0.329 -1.041 0.200 RESID 127 (C): -0.480 ----- ----- -3.744 20.000 -0.169 RESID 128 (P): ----- ----- -1.134 ----- ----- ----- RESID 129 (W): -1.105 ----- -0.831 0.216 -0.599 -0.525 RESID 130 (T): 0.096 ----- -1.286 -1.099 -1.225 0.078 RESID 131 (S): 5.596 ----- 0.194 0.644 -0.595 0.202 RESID 132 (N): 2.355 ----- -0.412 0.067 -0.799 1.301 RESID 133 (S): -2.431 ----- -0.891 -0.142 -0.500 -0.064 RESID 134 (K): -0.441 ----- 0.450 -1.042 -1.410 -0.268 RESID 135 (M): 2.514 ----- -0.234 0.309 -0.349 -0.181 RESID 136 (T): 1.187 ----- 0.472 0.014 -0.791 0.083 RESID 137 (A): 2.768 ----- -0.999 -0.146 -1.490 0.187 RESID 138 (P): ----- ----- -0.641 ----- ----- ----- RESID 139 (D): 0.734 ----- -2.062 -0.476 -0.713 -0.764 RESID 140 (E): -1.209 ----- 0.503 -0.649 -1.165 -0.145 RESID 141 (E): 0.710 ----- -0.835 -0.708 -0.878 -0.356 RESID 142 (M): 2.956 ----- 0.013 -0.419 0.450 -0.999 RESID 143 (L): -1.839 ----- 2.267 0.168 -1.073 0.261 RESID 144 (R): 3.145 ----- 1.797 -0.344 -1.341 -0.339 RESID 145 (K): 0.805 ----- -0.193 -0.537 -0.353 -0.145 RESID 146 (M): -1.439 ----- -0.508 -0.833 0.247 -0.403 RESID 147 (S): 3.222 ----- -1.046 0.695 -0.881 -0.327 RESID 148 (E): -3.774 ----- 1.674 0.440 0.314 0.915 RESID 149 (V): -2.650 ----- -1.213 -0.514 ----- -0.344 RESID 150 (L): -0.759 ----- 0.174 -0.334 -2.003 -0.881 RESID 151 (N): -3.330 ----- 2.074 -0.279 -0.278 -0.082 RESID 152 (L): -0.145 ----- ----- 1.198 -2.038 -0.504 RESID 153 (P): ----- ----- 2.106 ----- ----- ----- RESID 154 (N): 2.491 ----- 1.593 -0.770 -1.538 0.291 RESID 155 (Y): -1.448 ----- -0.579 -2.446 -1.513 -0.241 DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 141 Average Difference: -0.112 +/- 3.410 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: 1.091 ppm Count: 143 Average Difference: 0.063 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 136 Average Difference: 0.465 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 3.722 ppm Count: 127 Average Difference: 0.201 +/- 3.732 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 141 Average Difference: 0.039 +/- 0.476 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 121.106 1.485 RESID 2 (H): C 174.514 174.514 174.893 -0.379 RESID 2 (H): CA 54.301 54.301 55.555 -1.254 RESID 2 (H): CB 28.454 28.454 28.828 -0.374 RESID 2 (H): H 8.695 8.695 8.734 -0.039 RESID 3 (S): N 120.223 120.223 117.789 2.434 RESID 3 (S): C 175.623 175.623 175.027 0.596 RESID 3 (S): CA 58.703 58.703 58.829 -0.126 RESID 3 (S): CB 63.275 63.275 63.992 -0.717 RESID 3 (S): H 8.797 8.797 8.425 0.372 RESID 4 (L): N 126.300 126.300 126.702 -0.402 RESID 4 (L): C 175.677 175.677 176.042 -0.365 RESID 4 (L): CA 53.049 53.049 53.633 -0.584 RESID 4 (L): CB 41.607 41.607 41.798 -0.191 RESID 4 (L): H 8.332 8.332 8.173 0.159 RESID 5 (G): N 108.289 108.289 107.437 0.852 RESID 5 (G): C 171.743 171.743 173.322 -1.579 RESID 5 (G): CA 43.650 43.650 44.112 -0.462 RESID 5 (G): H 7.737 7.737 7.634 0.103 RESID 6 (C): N 112.366 112.366 122.865 -10.499 RESID 6 (C): C 172.715 172.715 174.560 -1.845 RESID 6 (C): CA 54.724 54.724 57.344 -2.620 RESID 6 (C): CB 48.588 48.588 28.854 19.734 RESID 6 (C): H 7.688 7.688 8.082 -0.394 RESID 7 (Y): N 122.399 122.399 119.885 2.514 RESID 7 (Y): C 174.024 174.024 174.462 -0.438 RESID 7 (Y): CA 56.653 56.653 56.166 0.486 RESID 7 (Y): CB 39.522 39.522 41.536 -2.014 RESID 7 (Y): H 8.733 8.733 8.907 -0.174 RESID 8 (F): N 123.806 123.806 122.349 1.457 RESID 8 (F): C 175.708 175.708 175.634 0.074 RESID 8 (F): CA 56.708 56.708 56.757 -0.049 RESID 8 (F): CB 39.575 39.575 40.947 -1.372 RESID 8 (F): H 9.088 9.088 8.994 0.094 RESID 9 (K): N 121.663 121.663 123.463 -1.800 RESID 9 (K): C 176.024 176.024 175.617 0.407 RESID 9 (K): CA 51.389 51.389 53.924 -2.535 RESID 9 (K): CB 37.561 37.561 36.786 0.775 RESID 9 (K): H 9.284 9.284 9.119 0.165 RESID 10 (G): N 109.739 109.739 108.389 1.350 RESID 10 (G): C 172.722 172.722 173.567 -0.845 RESID 10 (G): CA 44.202 44.202 44.020 0.182 RESID 10 (G): H 8.755 8.755 8.668 0.087 RESID 11 (I): N 122.761 122.761 124.249 -1.488 RESID 11 (I): C 174.106 174.106 174.642 -0.536 RESID 11 (I): CA 60.112 60.112 60.254 -0.142 RESID 11 (I): CB 42.745 42.745 41.953 0.792 RESID 11 (I): H 8.212 8.212 8.934 -0.722 RESID 12 (N): N 127.675 127.675 126.257 1.418 RESID 12 (N): CA 49.739 49.739 50.024 -0.285 RESID 12 (N): CB 37.585 37.585 38.630 -1.045 RESID 12 (N): H 9.050 9.050 8.770 0.280 RESID 13 (P): C 176.450 176.450 176.383 0.067 RESID 14 (T): N 115.695 115.695 112.731 2.964 RESID 14 (T): C 173.172 173.172 174.348 -1.176 RESID 14 (T): CA 59.908 59.908 60.098 -0.190 RESID 14 (T): CB 70.727 70.727 72.137 -1.410 RESID 14 (T): H 9.320 9.320 8.548 0.772 RESID 15 (K): N 123.952 123.952 123.641 0.311 RESID 15 (K): C 177.147 177.147 176.289 0.858 RESID 15 (K): CA 55.686 55.686 55.999 -0.313 RESID 15 (K): CB 31.964 31.964 33.481 -1.518 RESID 15 (K): H 8.534 8.534 8.416 0.118 RESID 16 (V): N 129.976 129.976 126.218 3.758 RESID 16 (V): CA 58.944 58.944 59.361 -0.417 RESID 16 (V): CB 32.014 32.014 31.968 0.046 RESID 16 (V): H 8.836 8.836 8.477 0.359 RESID 17 (P): C 176.397 176.397 175.573 0.824 RESID 18 (S): N 117.885 117.885 117.567 0.318 RESID 18 (S): C 174.516 174.516 174.283 0.233 RESID 18 (S): CA 56.695 56.695 57.461 -0.766 RESID 18 (S): CB 64.232 64.232 64.805 -0.572 RESID 18 (S): H 8.303 8.303 7.784 0.519 RESID 19 (S): N 120.346 120.346 117.770 2.576 RESID 19 (S): C 173.829 173.829 174.711 -0.882 RESID 19 (S): CA 58.080 58.080 58.983 -0.903 RESID 19 (S): CB 62.659 62.659 63.484 -0.825 RESID 19 (S): H 8.679 8.679 8.370 0.309 RESID 20 (D): N 126.377 126.377 125.003 1.374 RESID 20 (D): CA 52.384 52.384 53.128 -0.744 RESID 20 (D): CB 41.535 41.535 42.242 -0.707 RESID 20 (D): H 8.247 8.247 7.594 0.653 RESID 21 (P): C 177.616 177.616 176.917 0.699 RESID 22 (R): N 119.127 119.127 117.335 1.792 RESID 22 (R): C 175.307 175.307 176.212 -0.905 RESID 22 (R): CA 55.414 55.414 55.859 -0.445 RESID 22 (R): CB 28.805 28.805 31.034 -2.229 RESID 22 (R): H 8.692 8.692 8.380 0.312 RESID 23 (T): N 120.270 120.270 119.062 1.208 RESID 23 (T): C 172.509 172.509 173.914 -1.405 RESID 23 (T): CA 63.089 63.089 63.044 0.046 RESID 23 (T): CB 69.254 69.254 69.511 -0.257 RESID 23 (T): H 8.265 8.265 8.333 -0.068 RESID 24 (V): N 129.461 129.461 128.182 1.279 RESID 24 (V): C 174.663 174.663 174.609 0.054 RESID 24 (V): CA 60.984 60.984 61.124 -0.140 RESID 24 (V): CB 31.604 31.604 32.273 -0.669 RESID 24 (V): H 8.992 8.992 8.570 0.422 RESID 25 (L): N 126.449 126.449 128.895 -2.446 RESID 25 (L): C 174.669 174.669 175.618 -0.949 RESID 25 (L): CA 52.247 52.247 53.218 -0.971 RESID 25 (L): CB 44.162 44.162 43.475 0.687 RESID 25 (L): H 9.281 9.281 8.786 0.495 RESID 26 (K): N 120.574 120.574 123.703 -3.129 RESID 26 (K): C 175.637 175.637 174.823 0.814 RESID 26 (K): CA 53.665 53.665 54.849 -1.184 RESID 26 (K): CB 36.820 36.820 35.812 1.008 RESID 26 (K): H 8.832 8.832 8.837 -0.005 RESID 27 (C): N 126.079 126.079 127.014 -0.935 RESID 27 (C): C 172.527 172.527 174.520 -1.993 RESID 27 (C): CA 52.428 52.428 58.206 -5.778 RESID 27 (C): CB 44.628 44.628 26.446 18.182 RESID 27 (C): H 8.709 8.709 9.174 -0.465 RESID 28 (T): N 122.887 122.887 122.906 -0.019 RESID 28 (T): C 172.844 172.844 173.403 -0.559 RESID 28 (T): CA 64.228 64.228 63.920 0.307 RESID 28 (T): CB 68.222 68.222 69.322 -1.100 RESID 28 (T): H 8.086 8.086 8.467 -0.381 RESID 29 (L): N 127.761 127.761 129.253 -1.492 RESID 29 (L): CA 50.361 50.361 50.985 -0.624 RESID 29 (L): CB 39.791 39.791 43.147 -3.356 RESID 29 (L): H 8.452 8.452 8.044 0.408 RESID 30 (P): C 174.451 174.451 175.817 -1.366 RESID 31 (D): N 120.693 120.693 122.508 -1.815 RESID 31 (D): C 175.442 175.442 175.172 0.270 RESID 31 (D): CA 52.922 52.922 53.898 -0.975 RESID 31 (D): CB 38.245 38.245 39.756 -1.511 RESID 31 (D): H 8.380 8.380 8.471 -0.091 RESID 32 (V): N 127.962 127.962 123.795 4.167 RESID 32 (V): C 173.841 173.841 175.364 -1.523 RESID 32 (V): CA 60.968 60.968 61.551 -0.584 RESID 32 (V): CB 33.402 33.402 33.529 -0.127 RESID 32 (V): H 7.195 7.195 7.670 -0.475 RESID 33 (K): N 127.967 127.967 129.742 -1.775 RESID 33 (K): C 176.805 176.805 175.782 1.023 RESID 33 (K): CA 54.758 54.758 55.423 -0.665 RESID 33 (K): CB 30.073 30.073 31.449 -1.376 RESID 33 (K): H 8.375 8.375 8.860 -0.485 RESID 34 (V): N 110.772 110.772 115.220 -4.448 RESID 34 (V): C 174.766 174.766 174.191 0.575 RESID 34 (V): CA 56.939 56.939 58.843 -1.904 RESID 34 (V): CB 34.674 34.674 35.365 -0.691 RESID 34 (V): H 6.445 6.445 7.514 -1.069 RESID 35 (N): N 123.757 123.757 121.347 2.410 RESID 35 (N): C 173.218 173.218 174.251 -1.033 RESID 35 (N): CA 53.636 53.636 53.489 0.147 RESID 35 (N): CB 36.128 36.128 36.851 -0.723 RESID 35 (N): H 8.723 8.723 8.760 -0.037 RESID 36 (A): N 124.355 124.355 126.684 -2.329 RESID 36 (A): C 175.731 175.731 174.988 0.743 RESID 36 (A): H 7.176 7.176 8.188 -1.012 RESID 37 (S): N 116.842 116.842 113.726 3.116 RESID 37 (S): C 173.137 173.137 172.783 0.354 RESID 37 (S): CA 56.592 56.592 57.221 -0.629 RESID 37 (S): CB 65.760 65.760 66.765 -1.005 RESID 37 (S): H 8.185 8.185 7.749 0.436 RESID 38 (W): N 123.519 123.519 121.521 1.998 RESID 38 (W): C 174.100 174.100 176.102 -2.002 RESID 38 (W): CA 54.834 54.834 55.708 -0.874 RESID 38 (W): CB 28.594 28.594 33.945 -5.351 RESID 38 (W): H 8.895 8.895 9.296 -0.401 RESID 39 (T): N 120.476 120.476 119.486 0.990 RESID 39 (T): C 174.400 174.400 173.825 0.575 RESID 39 (T): CA 61.580 61.580 61.604 -0.024 RESID 39 (T): CB 70.182 70.182 70.337 -0.155 RESID 39 (T): H 9.073 9.073 9.010 0.063 RESID 40 (L): N 129.561 129.561 127.762 1.799 RESID 40 (L): C 173.008 173.008 175.616 -2.608 RESID 40 (L): H 10.036 10.036 9.088 0.948 RESID 41 (E): N 126.217 126.217 122.831 3.386 RESID 41 (E): C 174.208 174.208 174.900 -0.692 RESID 41 (E): CA 53.151 53.151 54.467 -1.316 RESID 41 (E): CB 31.092 31.092 33.951 -2.859 RESID 41 (E): H 8.504 8.504 8.333 0.171 RESID 42 (W): N 131.942 131.942 127.604 4.338 RESID 42 (W): C 174.332 174.332 175.831 -1.499 RESID 42 (W): CA 55.084 55.084 56.573 -1.489 RESID 42 (W): CB 27.913 27.913 29.841 -1.928 RESID 42 (W): H 9.446 9.446 9.069 0.377 RESID 43 (V): N 127.871 127.871 124.124 3.747 RESID 43 (V): C 175.693 175.693 175.160 0.533 RESID 43 (V): CA 62.219 62.219 61.255 0.964 RESID 43 (V): CB 31.454 31.454 34.106 -2.652 RESID 43 (V): H 9.065 9.065 9.424 -0.359 RESID 44 (V): N 129.882 129.882 127.120 2.762 RESID 44 (V): C 176.740 176.740 176.381 0.359 RESID 44 (V): CA 61.175 61.175 61.355 -0.180 RESID 44 (V): CB 28.485 28.485 31.870 -3.385 RESID 44 (V): H 8.895 8.895 9.085 -0.190 RESID 45 (V): N 125.719 125.719 129.704 -3.985 RESID 45 (V): C 179.320 179.320 176.571 2.749 RESID 45 (V): CA 66.862 66.862 66.036 0.826 RESID 45 (V): CB 31.205 31.205 32.065 -0.860 RESID 45 (V): H 7.462 7.462 8.466 -1.004 RESID 46 (N): N 114.964 114.964 116.164 -1.200 RESID 46 (N): C 175.545 175.545 176.018 -0.473 RESID 46 (N): CA 54.810 54.810 55.222 -0.412 RESID 46 (N): CB 36.077 36.077 38.549 -2.472 RESID 46 (N): H 8.550 8.550 7.660 0.890 RESID 47 (L): N 117.360 117.360 116.855 0.505 RESID 47 (L): C 175.920 175.920 176.814 -0.894 RESID 47 (L): CA 53.266 53.266 54.919 -1.653 RESID 47 (L): CB 41.645 41.645 42.463 -0.818 RESID 47 (L): H 7.023 7.023 7.734 -0.711 RESID 48 (H): N 116.042 116.042 114.650 1.392 RESID 48 (H): C 172.021 172.021 174.148 -2.127 RESID 48 (H): CA 55.594 55.594 57.334 -1.740 RESID 48 (H): CB 26.230 26.230 26.615 -0.385 RESID 48 (H): H 7.581 7.581 7.686 -0.105 RESID 49 (T): N 107.923 107.923 111.534 -3.611 RESID 49 (T): C 171.828 171.828 172.376 -0.548 RESID 49 (T): CA 58.493 58.493 60.689 -2.196 RESID 49 (T): CB 68.152 68.152 71.393 -3.241 RESID 49 (T): H 7.011 7.011 7.970 -0.959 RESID 50 (S): N 114.393 114.393 115.290 -0.897 RESID 50 (S): C 172.904 172.904 173.117 -0.213 RESID 50 (S): CA 55.318 55.318 56.890 -1.572 RESID 50 (S): CB 66.748 66.748 66.388 0.360 RESID 50 (S): H 8.066 8.066 8.325 -0.259 RESID 51 (V): N 123.100 123.100 120.342 2.758 RESID 51 (V): C 176.585 176.585 175.554 1.031 RESID 51 (V): CA 63.214 63.214 62.602 0.612 RESID 51 (V): CB 31.351 31.351 32.592 -1.241 RESID 51 (V): H 8.667 8.667 8.525 0.142 RESID 52 (D): N 129.313 129.313 128.628 0.685 RESID 52 (D): C 173.916 173.916 174.877 -0.961 RESID 52 (D): CA 56.742 56.742 54.561 2.181 RESID 52 (D): CB 39.928 39.928 39.094 0.834 RESID 52 (D): H 9.402 9.402 8.546 0.856 RESID 53 (V): N 118.437 118.437 122.727 -4.290 RESID 53 (V): C 175.402 175.402 173.412 1.990 RESID 53 (V): CA 59.768 59.768 61.615 -1.847 RESID 53 (V): CB 34.846 34.846 34.688 0.158 RESID 53 (V): H 7.080 7.080 8.419 -1.339 RESID 54 (T): N 115.972 115.972 118.495 -2.523 RESID 54 (T): C 174.081 174.081 173.418 0.663 RESID 54 (T): CA 58.682 58.682 59.858 -1.175 RESID 54 (T): CB 70.590 70.590 71.876 -1.286 RESID 54 (T): H 9.682 9.682 8.988 0.694 RESID 55 (S): N 117.493 117.493 118.268 -0.775 RESID 55 (S): C 172.532 172.532 172.973 -0.441 RESID 55 (S): CA 58.440 58.440 57.019 1.421 RESID 55 (S): CB 64.406 64.406 65.064 -0.658 RESID 55 (S): H 9.115 9.115 8.470 0.645 RESID 56 (Y): N 127.570 127.570 126.699 0.871 RESID 56 (Y): C 173.235 173.235 175.470 -2.235 RESID 56 (Y): CA 58.291 58.291 56.327 1.964 RESID 56 (Y): CB 40.634 40.634 40.824 -0.190 RESID 56 (Y): H 8.706 8.706 9.360 -0.653 RESID 57 (Y): N 126.921 126.921 120.830 6.091 RESID 57 (Y): C 175.189 175.189 175.044 0.145 RESID 57 (Y): CA 54.410 54.410 56.276 -1.865 RESID 57 (Y): CB 40.543 40.543 43.089 -2.546 RESID 57 (Y): H 9.160 9.160 9.711 -0.551 RESID 58 (E): N 114.689 114.689 121.491 -6.802 RESID 58 (E): C 176.098 176.098 174.833 1.265 RESID 58 (E): CA 55.321 55.321 55.300 0.021 RESID 58 (E): CB 33.997 33.997 34.206 -0.209 RESID 58 (E): H 7.814 7.814 8.965 -1.151 RESID 59 (S): N 118.144 118.144 120.659 -2.515 RESID 59 (S): C 172.474 172.474 173.156 -0.682 RESID 59 (S): CA 56.261 56.261 56.431 -0.170 RESID 59 (S): CB 67.299 67.299 65.197 2.102 RESID 59 (S): H 9.059 9.059 8.822 0.237 RESID 60 (S): N 120.314 120.314 113.844 6.470 RESID 60 (S): CA 56.956 56.956 56.470 0.486 RESID 60 (S): CB 65.027 65.027 64.211 0.816 RESID 60 (S): H 9.489 9.489 8.667 0.822 RESID 61 (P): C 175.753 175.753 176.985 -1.232 RESID 62 (N): N 110.807 110.807 112.302 -1.495 RESID 62 (N): C 174.630 174.630 175.158 -0.528 RESID 62 (N): CA 51.410 51.410 53.316 -1.906 RESID 62 (N): CB 39.956 39.956 40.413 -0.456 RESID 62 (N): H 7.693 7.693 7.997 -0.304 RESID 63 (S): N 115.903 115.903 116.776 -0.873 RESID 63 (S): C 171.926 171.926 173.600 -1.674 RESID 63 (S): CA 57.927 57.927 57.300 0.627 RESID 63 (S): CB 64.472 64.472 64.796 -0.324 RESID 63 (S): H 7.636 7.636 8.287 -0.651 RESID 64 (E): N 128.229 128.229 125.558 2.671 RESID 64 (E): CA 55.327 55.327 54.243 1.084 RESID 64 (E): CB 25.436 25.436 30.082 -4.646 RESID 64 (E): H 9.432 9.432 8.686 0.746 RESID 65 (P): C 175.912 175.912 176.376 -0.464 RESID 66 (R): N 125.093 125.093 123.218 1.875 RESID 66 (R): C 175.221 175.221 175.200 0.021 RESID 66 (R): CA 53.753 53.753 53.170 0.583 RESID 66 (R): CB 32.172 32.172 34.307 -2.135 RESID 66 (R): H 8.054 8.054 8.735 -0.681 RESID 67 (F): N 126.028 126.028 122.559 3.469 RESID 67 (F): C 174.478 174.478 174.911 -0.433 RESID 67 (F): CA 58.896 58.896 59.204 -0.308 RESID 67 (F): CB 38.054 38.054 38.512 -0.458 RESID 67 (F): H 9.078 9.078 8.929 0.149 RESID 68 (L): N 127.080 127.080 128.845 -1.765 RESID 68 (L): C 175.994 175.994 175.604 0.390 RESID 68 (L): CA 54.872 54.872 55.758 -0.886 RESID 68 (L): CB 44.775 44.775 43.413 1.363 RESID 68 (L): H 8.477 8.477 8.548 -0.071 RESID 69 (R): N 111.037 111.037 111.630 -0.593 RESID 69 (R): C 172.738 172.738 173.352 -0.614 RESID 69 (R): CA 54.926 54.926 54.559 0.366 RESID 69 (R): CB 29.729 29.729 31.969 -2.240 RESID 69 (R): H 6.560 6.560 7.003 -0.443 RESID 70 (A): N 124.959 124.959 122.936 2.023 RESID 70 (A): C 177.538 177.538 175.972 1.566 RESID 70 (A): CA 50.155 50.155 51.113 -0.958 RESID 70 (A): CB 18.600 18.600 22.195 -3.595 RESID 70 (A): H 8.749 8.749 8.387 0.362 RESID 71 (I): N 120.318 120.318 123.002 -2.684 RESID 71 (I): C 174.971 174.971 175.217 -0.246 RESID 71 (I): CA 59.181 59.181 60.189 -1.008 RESID 71 (I): CB 40.500 40.500 42.132 -1.632 RESID 71 (I): H 8.532 8.532 9.012 -0.480 RESID 72 (L): N 124.858 124.858 125.821 -0.963 RESID 72 (L): C 176.383 176.383 177.277 -0.894 RESID 72 (L): CA 56.146 56.146 55.209 0.937 RESID 72 (L): CB 40.535 40.535 42.589 -2.054 RESID 72 (L): H 8.370 8.370 8.725 -0.355 RESID 73 (N): N 118.206 118.206 120.836 -2.630 RESID 73 (N): C 174.181 174.181 175.618 -1.437 RESID 73 (N): CA 50.689 50.689 53.083 -2.394 RESID 73 (N): CB 36.110 36.110 36.567 -0.457 RESID 73 (N): H 8.220 8.220 9.255 -1.035 RESID 74 (F): N 123.331 123.331 124.036 -0.705 RESID 74 (F): C 176.458 176.458 175.732 0.726 RESID 74 (F): CA 59.394 59.394 60.348 -0.954 RESID 74 (F): CB 39.548 39.548 39.809 -0.261 RESID 74 (F): H 7.606 7.606 8.242 -0.636 RESID 75 (T): N 109.350 109.350 112.213 -2.863 RESID 75 (T): H 7.826 7.826 8.036 -0.210 RESID 76 (P): C 176.832 176.832 176.414 0.418 RESID 77 (M): N 122.265 122.265 118.771 3.494 RESID 77 (M): C 176.515 176.515 175.290 1.225 RESID 77 (M): CA 55.525 55.525 55.039 0.486 RESID 77 (M): CB 30.039 30.039 32.088 -2.049 RESID 77 (M): H 8.404 8.404 8.373 0.031 RESID 78 (H): N 123.575 123.575 119.334 4.241 RESID 78 (H): C 175.951 175.951 175.802 0.149 RESID 78 (H): CA 55.574 55.574 55.667 -0.093 RESID 78 (H): CB 29.895 29.895 29.606 0.289 RESID 78 (H): H 8.469 8.469 8.028 0.441 RESID 80 (L): C 177.711 177.711 176.336 1.375 RESID 81 (R): N 119.707 119.707 121.085 -1.378 RESID 81 (R): C 177.060 177.060 175.556 1.504 RESID 81 (R): H 8.368 8.368 8.327 0.041 RESID 82 (T): N 114.163 114.163 112.289 1.874 RESID 82 (T): C 174.712 174.712 173.461 1.251 RESID 82 (T): CA 62.533 62.533 63.065 -0.532 RESID 82 (T): H 7.936 7.936 8.095 -0.159 RESID 83 (K): N 121.875 121.875 119.737 2.138 RESID 83 (K): C 175.855 175.855 176.765 -0.910 RESID 83 (K): CA 55.700 55.700 55.192 0.508 RESID 83 (K): CB 32.322 32.322 33.188 -0.866 RESID 83 (K): H 8.092 8.092 7.665 0.427 RESID 84 (N): N 118.272 118.272 121.655 -3.383 RESID 84 (N): C 176.216 176.216 174.863 1.353 RESID 84 (N): CA 52.602 52.602 52.869 -0.267 RESID 84 (N): CB 38.706 38.706 37.612 1.094 RESID 84 (N): H 8.163 8.163 8.695 -0.532 RESID 85 (L): N 123.394 123.394 123.666 -0.272 RESID 85 (L): C 176.987 176.987 176.997 -0.010 RESID 85 (L): CA 54.266 54.266 54.618 -0.352 RESID 85 (L): CB 40.497 40.497 42.915 -2.418 RESID 85 (L): H 8.382 8.382 7.881 0.501 RESID 86 (L): N 122.330 122.330 122.459 -0.129 RESID 86 (L): C 175.867 175.867 176.756 -0.889 RESID 86 (L): CA 54.615 54.615 54.897 -0.282 RESID 86 (L): CB 42.488 42.488 42.265 0.223 RESID 86 (L): H 8.350 8.350 8.579 -0.229 RESID 87 (K): N 121.964 121.964 122.450 -0.486 RESID 87 (K): C 179.215 179.215 178.356 0.859 RESID 87 (K): CA 54.413 54.413 53.690 0.723 RESID 87 (K): CB 35.919 35.919 34.215 1.704 RESID 87 (K): H 9.560 9.560 9.008 0.552 RESID 88 (V): N 124.714 124.714 123.137 1.577 RESID 88 (V): C 181.289 181.289 178.437 2.852 RESID 88 (V): CA 66.731 66.731 66.789 -0.058 RESID 88 (V): CB 30.096 30.096 31.843 -1.747 RESID 88 (V): H 8.331 8.331 8.846 -0.515 RESID 89 (K): N 119.721 119.721 117.228 2.493 RESID 89 (K): C 176.988 176.988 177.051 -0.063 RESID 89 (K): CA 54.733 54.733 58.373 -3.640 RESID 89 (K): CB 30.437 30.437 31.498 -1.061 RESID 89 (K): H 8.356 8.356 8.362 -0.006 RESID 90 (D): N 117.057 117.057 118.461 -1.404 RESID 90 (D): C 174.938 174.938 175.982 -1.044 RESID 90 (D): CA 54.722 54.722 55.271 -0.549 RESID 90 (D): CB 42.585 42.585 42.073 0.512 RESID 90 (D): H 7.613 7.613 7.838 -0.225 RESID 91 (G): N 104.457 104.457 104.812 -0.355 RESID 91 (G): C 172.136 172.136 172.661 -0.525 RESID 91 (G): CA 44.478 44.478 44.550 -0.072 RESID 91 (G): H 8.078 8.078 7.923 0.155 RESID 92 (F): N 117.903 117.903 118.290 -0.387 RESID 92 (F): C 173.925 173.925 173.706 0.219 RESID 92 (F): CA 56.773 56.773 56.366 0.407 RESID 92 (F): CB 42.583 42.583 43.716 -1.133 RESID 92 (F): H 7.038 7.038 7.829 -0.791 RESID 93 (Q): N 123.497 123.497 121.907 1.590 RESID 93 (Q): C 173.550 173.550 174.020 -0.470 RESID 93 (Q): CA 53.751 53.751 55.069 -1.318 RESID 93 (Q): CB 33.893 33.893 31.833 2.060 RESID 93 (Q): H 8.716 8.716 8.963 -0.247 RESID 94 (V): N 130.740 130.740 128.794 1.946 RESID 94 (V): C 176.502 176.502 175.468 1.034 RESID 94 (V): CA 61.531 61.531 61.893 -0.362 RESID 94 (V): CB 32.147 32.147 33.092 -0.945 RESID 94 (V): H 9.180 9.180 8.458 0.722 RESID 95 (D): N 128.925 128.925 127.865 1.060 RESID 95 (D): C 175.655 175.655 175.862 -0.207 RESID 95 (D): CA 54.302 54.302 54.484 -0.182 RESID 95 (D): CB 40.101 40.101 41.521 -1.420 RESID 95 (D): H 8.397 8.397 8.842 -0.445 RESID 96 (N): N 126.934 126.934 124.145 2.789 RESID 96 (N): C 176.193 176.193 174.819 1.374 RESID 96 (N): CA 51.702 51.702 51.895 -0.193 RESID 96 (N): CB 38.784 38.784 38.400 0.384 RESID 96 (N): H 8.367 8.367 8.566 -0.199 RESID 97 (S): N 117.606 117.606 116.093 1.513 RESID 97 (S): C 176.522 176.522 174.877 1.645 RESID 97 (S): CA 58.237 58.237 57.215 1.022 RESID 97 (S): CB 63.473 63.473 64.621 -1.147 RESID 97 (S): H 8.645 8.645 8.771 -0.126 RESID 98 (T): N 115.391 115.391 118.614 -3.223 RESID 98 (T): C 175.591 175.591 175.481 0.110 RESID 98 (T): CA 61.477 61.477 62.613 -1.136 RESID 98 (T): CB 68.670 68.670 68.869 -0.199 RESID 98 (T): H 8.722 8.722 8.964 -0.242 RESID 99 (D): N 120.196 120.196 121.245 -1.049 RESID 99 (D): C 176.485 176.485 177.329 -0.844 RESID 99 (D): CA 54.177 54.177 55.634 -1.457 RESID 99 (D): CB 42.256 42.256 41.243 1.013 RESID 99 (D): H 8.326 8.326 8.091 0.235 RESID 100 (N): N 118.377 118.377 117.911 0.466 RESID 100 (N): C 176.916 176.916 176.727 0.189 RESID 100 (N): CA 52.768 52.768 54.398 -1.630 RESID 100 (N): CB 37.948 37.948 39.090 -1.142 RESID 100 (N): H 7.905 7.905 8.038 -0.133 RESID 101 (G): N 110.470 110.470 105.899 4.571 RESID 101 (G): C 173.824 173.824 174.734 -0.910 RESID 101 (G): CA 45.458 45.458 45.605 -0.147 RESID 101 (G): H 8.450 8.450 8.593 -0.143 RESID 102 (N): N 121.816 121.816 118.868 2.948 RESID 102 (N): C 174.402 174.402 175.171 -0.769 RESID 102 (N): CA 51.446 51.446 52.579 -1.133 RESID 102 (N): CB 40.494 40.494 38.982 1.512 RESID 102 (N): H 8.707 8.707 8.308 0.399 RESID 103 (G): N 108.784 108.784 106.915 1.869 RESID 103 (G): C 174.814 174.814 174.052 0.762 RESID 103 (G): CA 47.206 47.206 45.423 1.783 RESID 103 (G): H 7.977 7.977 7.827 0.150 RESID 104 (G): N 114.736 114.736 112.939 1.797 RESID 104 (G): C 174.470 174.470 174.380 0.090 RESID 104 (G): CA 45.274 45.274 45.119 0.155 RESID 104 (G): H 8.589 8.589 8.822 -0.233 RESID 105 (N): N 120.001 120.001 121.354 -1.353 RESID 105 (N): C 171.914 171.914 173.853 -1.939 RESID 105 (N): CA 52.052 52.052 53.911 -1.859 RESID 105 (N): CB 36.579 36.579 39.453 -2.874 RESID 105 (N): H 7.561 7.561 7.695 -0.134 RESID 106 (L): N 122.396 122.396 124.217 -1.821 RESID 106 (L): C 175.196 175.196 174.774 0.422 RESID 106 (L): CA 52.957 52.957 53.565 -0.607 RESID 106 (L): CB 41.741 41.741 43.159 -1.418 RESID 106 (L): H 7.775 7.775 7.844 -0.069 RESID 107 (Y): N 123.722 123.722 126.912 -3.190 RESID 107 (Y): C 175.955 175.955 175.811 0.144 RESID 107 (Y): CA 55.879 55.879 57.219 -1.340 RESID 107 (Y): CB 39.562 39.562 39.294 0.268 RESID 107 (Y): H 9.210 9.210 9.243 -0.033 RESID 108 (V): N 121.472 121.472 124.134 -2.662 RESID 108 (V): C 177.065 177.065 175.431 1.634 RESID 108 (V): CA 60.035 60.035 60.937 -0.902 RESID 108 (V): CB 32.041 32.041 33.334 -1.293 RESID 108 (V): H 8.991 8.991 8.808 0.183 RESID 109 (Y): N 129.064 129.064 127.693 1.371 RESID 109 (Y): CA 57.187 57.187 57.130 0.057 RESID 109 (Y): CB 37.223 37.223 38.125 -0.902 RESID 109 (Y): H 9.242 9.242 8.886 0.356 RESID 110 (P): C 176.067 176.067 176.493 -0.426 RESID 111 (N): N 112.749 112.749 115.970 -3.221 RESID 111 (N): C 175.296 175.296 175.350 -0.054 RESID 111 (N): CA 52.972 52.972 53.632 -0.660 RESID 111 (N): CB 36.505 36.505 38.004 -1.498 RESID 111 (N): H 8.031 8.031 8.280 -0.249 RESID 112 (A): N 124.990 124.990 122.512 2.478 RESID 112 (A): C 178.295 178.295 177.008 1.287 RESID 112 (A): CA 52.211 52.211 51.746 0.465 RESID 112 (A): CB 18.690 18.690 19.780 -1.090 RESID 112 (A): H 7.678 7.678 7.393 0.285 RESID 113 (T): N 116.898 116.898 115.915 0.983 RESID 113 (T): C 175.601 175.601 176.285 -0.684 RESID 113 (T): CA 63.391 63.391 63.371 0.020 RESID 113 (T): CB 69.220 69.220 69.462 -0.242 RESID 113 (T): H 8.530 8.530 8.142 0.388 RESID 114 (T): N 122.908 122.908 119.906 3.002 RESID 114 (T): C 175.178 175.178 176.696 -1.518 RESID 114 (T): CA 63.941 63.941 64.748 -0.807 RESID 114 (T): CB 68.628 68.628 68.437 0.191 RESID 114 (T): H 8.530 8.530 8.445 0.085 RESID 115 (G): N 114.662 114.662 109.240 5.422 RESID 115 (G): C 175.853 175.853 175.666 0.187 RESID 115 (G): CA 45.060 45.060 46.671 -1.611 RESID 115 (G): H 8.822 8.822 8.346 0.476 RESID 116 (S): N 118.029 118.029 115.588 2.441 RESID 116 (S): C 176.740 176.740 176.668 0.072 RESID 116 (S): CA 61.370 61.370 60.151 1.219 RESID 116 (S): CB 62.652 62.652 63.306 -0.654 RESID 116 (S): H 8.138 8.138 7.320 0.818 RESID 117 (A): N 124.981 124.981 125.769 -0.788 RESID 117 (A): C 178.629 178.629 179.878 -1.249 RESID 117 (A): CA 54.730 54.730 55.157 -0.427 RESID 117 (A): CB 17.293 17.293 18.321 -1.028 RESID 117 (A): H 8.787 8.787 7.995 0.792 RESID 118 (D): N 115.338 115.338 116.542 -1.204 RESID 118 (D): C 176.339 176.339 177.047 -0.708 RESID 118 (D): CA 55.247 55.247 56.184 -0.937 RESID 118 (D): CB 40.254 40.254 40.649 -0.395 RESID 118 (D): H 7.937 7.937 8.209 -0.272 RESID 119 (S): N 115.239 115.239 113.840 1.399 RESID 119 (S): C 173.992 173.992 174.212 -0.220 RESID 119 (S): CA 57.490 57.490 57.544 -0.054 RESID 119 (S): CB 64.406 64.406 63.408 0.998 RESID 119 (S): H 7.831 7.831 7.699 0.132 RESID 120 (V): N 124.259 124.259 125.015 -0.756 RESID 120 (V): C 175.395 175.395 175.984 -0.589 RESID 120 (V): CA 62.132 62.132 63.813 -1.681 RESID 120 (V): CB 31.292 31.292 32.092 -0.800 RESID 120 (V): H 7.360 7.360 7.294 0.066 RESID 121 (R): N 129.213 129.213 125.212 4.001 RESID 121 (R): C 174.280 174.280 173.963 0.317 RESID 121 (R): CA 55.023 55.023 52.622 2.401 RESID 121 (R): CB 33.303 33.303 34.579 -1.276 RESID 121 (R): H 9.752 9.752 9.107 0.645 RESID 122 (C): N 119.036 119.036 121.798 -2.762 RESID 122 (C): C 174.282 174.282 173.518 0.764 RESID 122 (C): CA 54.809 54.809 57.001 -2.192 RESID 122 (C): CB 46.263 46.263 28.325 17.938 RESID 122 (C): H 8.568 8.568 8.628 -0.060 RESID 123 (R): N 124.532 124.532 129.593 -5.061 RESID 123 (R): C 175.100 175.100 174.265 0.835 RESID 123 (R): CA 55.158 55.158 55.233 -0.075 RESID 123 (R): CB 30.910 30.910 32.842 -1.932 RESID 123 (R): H 9.099 9.099 8.766 0.333 RESID 124 (L): N 132.168 132.168 127.939 4.229 RESID 124 (L): C 173.758 173.758 174.602 -0.844 RESID 124 (L): H 10.076 10.076 9.155 0.921 RESID 125 (R): N 128.271 128.271 128.964 -0.693 RESID 125 (R): C 175.505 175.505 174.507 0.998 RESID 125 (R): CA 53.601 53.601 54.081 -0.480 RESID 125 (R): CB 30.799 30.799 32.205 -1.406 RESID 125 (R): H 9.086 9.086 9.077 0.009 RESID 126 (M): N 108.020 108.020 128.385 -20.365 RESID 126 (M): C 174.911 174.911 173.928 0.983 RESID 126 (M): CA 54.118 54.118 54.611 -0.493 RESID 126 (M): CB 33.459 33.459 35.160 -1.701 RESID 126 (M): H 9.003 9.003 8.913 0.090 RESID 127 (C): N 126.794 126.794 126.300 0.494 RESID 127 (C): CA 52.185 52.185 55.637 -3.452 RESID 127 (C): CB 46.262 46.262 26.467 19.795 RESID 127 (C): H 8.849 8.849 8.798 0.051 RESID 128 (P): C 174.880 174.880 175.420 -0.540 RESID 129 (W): N 118.064 118.064 120.753 -2.689 RESID 129 (W): C 173.252 173.252 176.188 -2.936 RESID 129 (W): CA 55.336 55.336 55.586 -0.250 RESID 129 (W): CB 32.046 32.046 32.750 -0.704 RESID 129 (W): H 7.775 7.775 8.607 -0.832 RESID 130 (T): N 112.900 112.900 113.021 -0.121 RESID 130 (T): C 172.690 172.690 173.630 -0.940 RESID 130 (T): CA 58.923 58.923 60.025 -1.102 RESID 130 (T): CB 69.380 69.380 71.449 -2.069 RESID 130 (T): H 8.810 8.810 8.412 0.398 RESID 131 (S): N 122.448 122.448 115.741 6.707 RESID 131 (S): C 174.399 174.399 173.838 0.561 RESID 131 (S): CA 58.582 58.582 57.739 0.843 RESID 131 (S): CB 63.356 63.356 64.451 -1.095 RESID 131 (S): H 8.898 8.898 8.635 0.263 RESID 132 (N): N 124.196 124.196 121.862 2.334 RESID 132 (N): C 175.577 175.577 175.962 -0.385 RESID 132 (N): CA 52.167 52.167 51.748 0.419 RESID 132 (N): CB 38.071 38.071 39.189 -1.118 RESID 132 (N): H 8.785 8.785 7.481 1.304 RESID 133 (S): N 120.691 120.691 123.323 -2.632 RESID 133 (S): C 174.574 174.574 175.500 -0.926 RESID 133 (S): CA 59.820 59.820 60.174 -0.354 RESID 133 (S): CB 62.342 62.342 63.090 -0.748 RESID 133 (S): H 8.580 8.580 8.730 -0.150 RESID 134 (K): N 119.450 119.450 119.540 -0.090 RESID 134 (K): C 176.698 176.698 176.911 -0.213 RESID 134 (K): CA 55.687 55.687 56.929 -1.242 RESID 134 (K): CB 31.360 31.360 32.648 -1.288 RESID 134 (K): H 7.904 7.904 8.110 -0.206 RESID 135 (M): N 121.695 121.695 119.035 2.660 RESID 135 (M): C 175.354 175.354 176.008 -0.654 RESID 135 (M): CA 55.498 55.498 55.795 -0.297 RESID 135 (M): CB 33.295 33.295 33.163 0.131 RESID 135 (M): H 7.343 7.343 7.524 -0.181 RESID 136 (T): N 114.220 114.220 111.682 2.538 RESID 136 (T): C 173.806 173.806 173.204 0.602 RESID 136 (T): CA 61.228 61.228 61.161 0.067 RESID 136 (T): CB 69.201 69.201 69.833 -0.632 RESID 136 (T): H 8.633 8.633 8.384 0.249 RESID 137 (A): N 125.205 125.205 122.464 2.741 RESID 137 (A): C 173.600 173.600 174.500 -0.900 RESID 137 (A): CA 49.842 49.842 49.996 -0.154 RESID 137 (A): CB 19.128 19.128 20.723 -1.595 RESID 137 (A): H 7.637 7.637 7.442 0.195 RESID 138 (P): C 175.117 175.117 175.760 -0.643 RESID 139 (D): N 121.528 121.528 120.420 1.108 RESID 139 (D): C 174.966 174.966 177.042 -2.076 RESID 139 (D): CA 51.577 51.577 52.050 -0.473 RESID 139 (D): CB 40.743 40.743 41.421 -0.678 RESID 139 (D): H 7.299 7.299 8.117 -0.818 RESID 140 (E): N 118.631 118.631 119.837 -1.206 RESID 140 (E): C 178.914 178.914 178.420 0.494 RESID 140 (E): CA 59.806 59.806 60.449 -0.643 RESID 140 (E): CB 28.518 28.518 29.685 -1.167 RESID 140 (E): H 8.524 8.524 8.669 -0.145 RESID 141 (E): N 119.900 119.900 119.207 0.693 RESID 141 (E): C 178.162 178.162 179.012 -0.850 RESID 141 (E): CA 58.649 58.649 59.376 -0.727 RESID 141 (E): CB 28.407 28.407 29.295 -0.888 RESID 141 (E): H 8.116 8.116 8.484 -0.368 RESID 142 (M): N 121.303 121.303 118.625 2.678 RESID 142 (M): C 178.689 178.689 178.927 -0.238 RESID 142 (M): CA 59.370 59.370 59.368 0.002 RESID 142 (M): CB 33.252 33.252 32.775 0.477 RESID 142 (M): H 7.989 7.989 8.954 -0.965 RESID 143 (L): N 117.901 117.901 119.586 -1.685 RESID 143 (L): C 180.619 180.619 178.472 2.147 RESID 143 (L): CA 57.813 57.813 57.704 0.109 RESID 143 (L): CB 40.269 40.269 41.569 -1.300 RESID 143 (L): H 8.485 8.485 8.355 0.130 RESID 144 (R): N 120.175 120.175 117.137 3.038 RESID 144 (R): C 180.648 180.648 178.869 1.779 RESID 144 (R): CA 59.250 59.250 59.635 -0.385 RESID 144 (R): CB 28.925 28.925 30.244 -1.319 RESID 144 (R): H 7.900 7.900 8.267 -0.367 RESID 145 (K): N 119.936 119.936 119.196 0.740 RESID 145 (K): C 178.813 178.813 179.013 -0.200 RESID 145 (K): CA 58.624 58.624 59.211 -0.587 RESID 145 (K): CB 32.063 32.063 32.467 -0.404 RESID 145 (K): H 7.850 7.850 7.997 -0.147 RESID 146 (M): N 115.986 115.986 117.532 -1.546 RESID 146 (M): C 176.094 176.094 176.613 -0.519 RESID 146 (M): CA 55.267 55.267 55.906 -0.639 RESID 146 (M): CB 32.898 32.898 32.564 0.334 RESID 146 (M): H 7.776 7.776 8.191 -0.415 RESID 147 (S): N 119.679 119.679 116.551 3.128 RESID 147 (S): C 175.114 175.114 176.151 -1.037 RESID 147 (S): CA 62.736 62.736 62.040 0.696 RESID 147 (S): CB 62.105 62.105 63.044 -0.938 RESID 147 (S): H 7.430 7.430 7.810 -0.380 RESID 148 (E): N 117.968 117.968 121.776 -3.808 RESID 148 (E): C 179.313 179.313 177.627 1.686 RESID 148 (E): CA 59.075 59.075 58.702 0.374 RESID 148 (E): CB 29.538 29.538 29.428 0.110 RESID 148 (E): H 9.216 9.216 8.278 0.938 RESID 149 (V): N 115.349 115.349 117.949 -2.600 RESID 149 (V): C 176.790 176.790 177.834 -1.044 RESID 149 (V): CA 63.864 63.864 64.692 -0.828 RESID 149 (V): H 7.325 7.325 7.656 -0.331 RESID 150 (L): N 119.724 119.724 120.781 -1.057 RESID 150 (L): C 178.010 178.010 178.061 -0.051 RESID 150 (L): CA 57.209 57.209 57.588 -0.379 RESID 150 (L): CB 39.426 39.426 41.393 -1.967 RESID 150 (L): H 7.387 7.387 8.331 -0.944 RESID 151 (N): N 112.853 112.853 115.200 -2.347 RESID 151 (N): C 176.682 176.682 175.475 1.207 RESID 151 (N): CA 53.090 53.090 53.298 -0.208 RESID 151 (N): CB 38.296 38.296 38.578 -0.282 RESID 151 (N): H 7.593 7.593 7.778 -0.185 RESID 152 (L): N 122.057 122.057 122.432 -0.375 RESID 152 (L): CA 53.453 53.453 52.906 0.547 RESID 152 (L): CB 39.589 39.589 41.425 -1.836 RESID 152 (L): H 7.193 7.193 7.613 -0.420 RESID 153 (P): C 177.670 177.670 175.525 2.145 RESID 154 (N): N 121.894 121.894 119.406 2.488 RESID 154 (N): C 176.786 176.786 175.119 1.667 RESID 154 (N): CA 52.757 52.757 53.553 -0.796 RESID 154 (N): CB 37.829 37.829 39.461 -1.632 RESID 154 (N): H 8.824 8.824 8.550 0.274 RESID 155 (Y): N 124.386 124.386 125.584 -1.198 RESID 155 (Y): C 173.048 173.048 173.394 -0.346 RESID 155 (Y): CA 55.723 55.723 58.315 -2.592 RESID 155 (Y): CB 39.711 39.711 40.820 -1.109 RESID 155 (Y): H 8.245 8.245 8.595 -0.350 N HA C CA CB H RESID 3 (S): 2.434 ----- 0.596 -0.126 -0.717 0.372 RESID 4 (L): -0.402 ----- -0.365 -0.584 -0.191 0.159 RESID 5 (G): 0.852 ----- -1.579 -0.462 ----- 0.103 RESID 6 (C): -10.499 ----- -1.845 -2.620 19.734 -0.394 RESID 7 (Y): 2.514 ----- -0.438 0.486 -2.014 -0.174 RESID 8 (F): 1.457 ----- 0.074 -0.049 -1.372 0.094 RESID 9 (K): -1.800 ----- 0.407 -2.535 0.775 0.165 RESID 10 (G): 1.350 ----- -0.845 0.182 ----- 0.087 RESID 11 (I): -1.488 ----- -0.536 -0.142 0.792 -0.722 RESID 12 (N): 1.418 ----- ----- -0.285 -1.045 0.280 RESID 13 (P): ----- ----- 0.067 ----- ----- ----- RESID 14 (T): 2.964 ----- -1.176 -0.190 -1.410 0.772 RESID 15 (K): 0.311 ----- 0.858 -0.313 -1.518 0.118 RESID 16 (V): 3.758 ----- ----- -0.417 0.046 0.359 RESID 17 (P): ----- ----- 0.824 ----- ----- ----- RESID 18 (S): 0.318 ----- 0.233 -0.766 -0.572 0.519 RESID 19 (S): 2.576 ----- -0.882 -0.903 -0.825 0.309 RESID 20 (D): 1.374 ----- ----- -0.744 -0.707 0.653 RESID 21 (P): ----- ----- 0.699 ----- ----- ----- RESID 22 (R): 1.792 ----- -0.905 -0.445 -2.229 0.312 RESID 23 (T): 1.208 ----- -1.405 0.046 -0.257 -0.068 RESID 24 (V): 1.279 ----- 0.054 -0.140 -0.669 0.422 RESID 25 (L): -2.446 ----- -0.949 -0.971 0.687 0.495 RESID 26 (K): -3.129 ----- 0.814 -1.184 1.008 -0.005 RESID 27 (C): -0.935 ----- -1.993 -5.778 18.182 -0.465 RESID 28 (T): -0.019 ----- -0.559 0.307 -1.100 -0.381 RESID 29 (L): -1.492 ----- ----- -0.624 -3.356 0.408 RESID 30 (P): ----- ----- -1.366 ----- ----- ----- RESID 31 (D): -1.815 ----- 0.270 -0.975 -1.511 -0.091 RESID 32 (V): 4.167 ----- -1.523 -0.584 -0.127 -0.475 RESID 33 (K): -1.775 ----- 1.023 -0.665 -1.376 -0.485 RESID 34 (V): -4.448 ----- 0.575 -1.904 -0.691 -1.069 RESID 35 (N): 2.410 ----- -1.033 0.147 -0.723 -0.037 RESID 36 (A): -2.329 ----- 0.743 ----- ----- -1.012 RESID 37 (S): 3.116 ----- 0.354 -0.629 -1.005 0.436 RESID 38 (W): 1.998 ----- -2.002 -0.874 -5.351 -0.401 RESID 39 (T): 0.990 ----- 0.575 -0.024 -0.155 0.063 RESID 40 (L): 1.799 ----- -2.608 ----- ----- 0.948 RESID 41 (E): 3.386 ----- -0.692 -1.316 -2.859 0.171 RESID 42 (W): 4.338 ----- -1.499 -1.489 -1.928 0.377 RESID 43 (V): 3.747 ----- 0.533 0.964 -2.652 -0.359 RESID 44 (V): 2.762 ----- 0.359 -0.180 -3.385 -0.190 RESID 45 (V): -3.985 ----- 2.749 0.826 -0.860 -1.004 RESID 46 (N): -1.200 ----- -0.473 -0.412 -2.472 0.890 RESID 47 (L): 0.505 ----- -0.894 -1.653 -0.818 -0.711 RESID 48 (H): 1.392 ----- -2.127 -1.740 -0.385 -0.105 RESID 49 (T): -3.611 ----- -0.548 -2.196 -3.241 -0.959 RESID 50 (S): -0.897 ----- -0.213 -1.572 0.360 -0.259 RESID 51 (V): 2.758 ----- 1.031 0.612 -1.241 0.142 RESID 52 (D): 0.685 ----- -0.961 2.181 0.834 0.856 RESID 53 (V): -4.290 ----- 1.990 -1.847 0.158 -1.339 RESID 54 (T): -2.523 ----- 0.663 -1.175 -1.286 0.694 RESID 55 (S): -0.775 ----- -0.441 1.421 -0.658 0.645 RESID 56 (Y): 0.871 ----- -2.235 1.964 -0.190 -0.653 RESID 57 (Y): 6.091 ----- 0.145 -1.865 -2.546 -0.551 RESID 58 (E): -6.802 ----- 1.265 0.021 -0.209 -1.151 RESID 59 (S): -2.515 ----- -0.682 -0.170 2.102 0.237 RESID 60 (S): 6.470 ----- ----- 0.486 0.816 0.822 RESID 61 (P): ----- ----- -1.232 ----- ----- ----- RESID 62 (N): -1.495 ----- -0.528 -1.906 -0.456 -0.304 RESID 63 (S): -0.873 ----- -1.674 0.627 -0.324 -0.651 RESID 64 (E): 2.671 ----- ----- 1.084 -4.646 0.746 RESID 65 (P): ----- ----- -0.464 ----- ----- ----- RESID 66 (R): 1.875 ----- 0.021 0.583 -2.135 -0.681 RESID 67 (F): 3.469 ----- -0.433 -0.308 -0.458 0.149 RESID 68 (L): -1.765 ----- 0.390 -0.886 1.363 -0.071 RESID 69 (R): -0.593 ----- -0.614 0.366 -2.240 -0.443 RESID 70 (A): 2.023 ----- 1.566 -0.958 -3.595 0.362 RESID 71 (I): -2.684 ----- -0.246 -1.008 -1.632 -0.480 RESID 72 (L): -0.963 ----- -0.894 0.937 -2.054 -0.355 RESID 73 (N): -2.630 ----- -1.437 -2.394 -0.457 -1.035 RESID 74 (F): -0.705 ----- 0.726 -0.954 -0.261 -0.636 RESID 75 (T): -2.863 ----- ----- ----- ----- -0.210 RESID 76 (P): ----- ----- 0.418 ----- ----- ----- RESID 77 (M): 3.494 ----- 1.225 0.486 -2.049 0.031 RESID 78 (H): 4.241 ----- 0.149 -0.093 0.289 0.441 RESID 80 (L): ----- ----- 1.375 ----- ----- ----- RESID 81 (R): -1.378 ----- 1.504 ----- ----- 0.041 RESID 82 (T): 1.874 ----- 1.251 -0.532 ----- -0.159 RESID 83 (K): 2.138 ----- -0.910 0.508 -0.866 0.427 RESID 84 (N): -3.383 ----- 1.353 -0.267 1.094 -0.532 RESID 85 (L): -0.272 ----- -0.010 -0.352 -2.418 0.501 RESID 86 (L): -0.129 ----- -0.889 -0.282 0.223 -0.229 RESID 87 (K): -0.486 ----- 0.859 0.723 1.704 0.552 RESID 88 (V): 1.577 ----- 2.852 -0.058 -1.747 -0.515 RESID 89 (K): 2.493 ----- -0.063 -3.640 -1.061 -0.006 RESID 90 (D): -1.404 ----- -1.044 -0.549 0.512 -0.225 RESID 91 (G): -0.355 ----- -0.525 -0.072 ----- 0.155 RESID 92 (F): -0.387 ----- 0.219 0.407 -1.133 -0.791 RESID 93 (Q): 1.590 ----- -0.470 -1.318 2.060 -0.247 RESID 94 (V): 1.946 ----- 1.034 -0.362 -0.945 0.722 RESID 95 (D): 1.060 ----- -0.207 -0.182 -1.420 -0.445 RESID 96 (N): 2.789 ----- 1.374 -0.193 0.384 -0.199 RESID 97 (S): 1.513 ----- 1.645 1.022 -1.147 -0.126 RESID 98 (T): -3.223 ----- 0.110 -1.136 -0.199 -0.242 RESID 99 (D): -1.049 ----- -0.844 -1.457 1.013 0.235 RESID 100 (N): 0.466 ----- 0.189 -1.630 -1.142 -0.133 RESID 101 (G): 4.571 ----- -0.910 -0.147 ----- -0.143 RESID 102 (N): 2.948 ----- -0.769 -1.133 1.512 0.399 RESID 103 (G): 1.869 ----- 0.762 1.783 ----- 0.150 RESID 104 (G): 1.797 ----- 0.090 0.155 ----- -0.233 RESID 105 (N): -1.353 ----- -1.939 -1.859 -2.874 -0.134 RESID 106 (L): -1.821 ----- 0.422 -0.607 -1.418 -0.069 RESID 107 (Y): -3.190 ----- 0.144 -1.340 0.268 -0.033 RESID 108 (V): -2.662 ----- 1.634 -0.902 -1.293 0.183 RESID 109 (Y): 1.371 ----- ----- 0.057 -0.902 0.356 RESID 110 (P): ----- ----- -0.426 ----- ----- ----- RESID 111 (N): -3.221 ----- -0.054 -0.660 -1.498 -0.249 RESID 112 (A): 2.478 ----- 1.287 0.465 -1.090 0.285 RESID 113 (T): 0.983 ----- -0.684 0.020 -0.242 0.388 RESID 114 (T): 3.002 ----- -1.518 -0.807 0.191 0.085 RESID 115 (G): 5.422 ----- 0.187 -1.611 ----- 0.476 RESID 116 (S): 2.441 ----- 0.072 1.219 -0.654 0.818 RESID 117 (A): -0.788 ----- -1.249 -0.427 -1.028 0.792 RESID 118 (D): -1.204 ----- -0.708 -0.937 -0.395 -0.272 RESID 119 (S): 1.399 ----- -0.220 -0.054 0.998 0.132 RESID 120 (V): -0.756 ----- -0.589 -1.681 -0.800 0.066 RESID 121 (R): 4.001 ----- 0.317 2.401 -1.276 0.645 RESID 122 (C): -2.762 ----- 0.764 -2.192 17.938 -0.060 RESID 123 (R): -5.061 ----- 0.835 -0.075 -1.932 0.333 RESID 124 (L): 4.229 ----- -0.844 ----- ----- 0.921 RESID 125 (R): -0.693 ----- 0.998 -0.480 -1.406 0.009 RESID 126 (M): -20.365 ----- 0.983 -0.493 -1.701 0.090 RESID 127 (C): 0.494 ----- ----- -3.452 19.795 0.051 RESID 128 (P): ----- ----- -0.540 ----- ----- ----- RESID 129 (W): -2.689 ----- -2.936 -0.250 -0.704 -0.832 RESID 130 (T): -0.121 ----- -0.940 -1.102 -2.069 0.398 RESID 131 (S): 6.707 ----- 0.561 0.843 -1.095 0.263 RESID 132 (N): 2.334 ----- -0.385 0.419 -1.118 1.304 RESID 133 (S): -2.632 ----- -0.926 -0.354 -0.748 -0.150 RESID 134 (K): -0.090 ----- -0.213 -1.242 -1.288 -0.206 RESID 135 (M): 2.660 ----- -0.654 -0.297 0.131 -0.181 RESID 136 (T): 2.538 ----- 0.602 0.067 -0.632 0.249 RESID 137 (A): 2.741 ----- -0.900 -0.154 -1.595 0.195 RESID 138 (P): ----- ----- -0.643 ----- ----- ----- RESID 139 (D): 1.108 ----- -2.076 -0.473 -0.678 -0.818 RESID 140 (E): -1.206 ----- 0.494 -0.643 -1.167 -0.145 RESID 141 (E): 0.693 ----- -0.850 -0.727 -0.888 -0.368 RESID 142 (M): 2.678 ----- -0.238 0.002 0.477 -0.965 RESID 143 (L): -1.685 ----- 2.147 0.109 -1.300 0.130 RESID 144 (R): 3.038 ----- 1.779 -0.385 -1.319 -0.367 RESID 145 (K): 0.740 ----- -0.200 -0.587 -0.404 -0.147 RESID 146 (M): -1.546 ----- -0.519 -0.639 0.334 -0.415 RESID 147 (S): 3.128 ----- -1.037 0.696 -0.938 -0.380 RESID 148 (E): -3.808 ----- 1.686 0.374 0.110 0.938 RESID 149 (V): -2.600 ----- -1.044 -0.828 ----- -0.331 RESID 150 (L): -1.057 ----- -0.051 -0.379 -1.967 -0.944 RESID 151 (N): -2.347 ----- 1.207 -0.208 -0.282 -0.185 RESID 152 (L): -0.375 ----- ----- 0.547 -1.836 -0.420 RESID 153 (P): ----- ----- 2.145 ----- ----- ----- RESID 154 (N): 2.488 ----- 1.667 -0.796 -1.632 0.274 RESID 155 (Y): -1.198 ----- -0.346 -2.592 -1.109 -0.350 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 141 Average Difference: -0.189 +/- 3.193 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: 1.087 ppm Count: 143 Average Difference: 0.099 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 136 Average Difference: 0.495 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 3.676 ppm Count: 127 Average Difference: 0.250 +/- 3.682 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 141 Average Difference: 0.028 +/- 0.502 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 124.933 -2.342 RESID 2 (H): C 174.514 174.514 174.838 -0.324 RESID 2 (H): CA 54.301 54.301 55.368 -1.067 RESID 2 (H): CB 28.454 28.454 29.621 -1.167 RESID 2 (H): H 8.695 8.695 8.797 -0.102 RESID 3 (S): N 120.223 120.223 120.766 -0.543 RESID 3 (S): C 175.623 175.623 174.706 0.917 RESID 3 (S): CA 58.703 58.703 58.886 -0.183 RESID 3 (S): CB 63.275 63.275 63.586 -0.311 RESID 3 (S): H 8.797 8.797 8.130 0.667 RESID 4 (L): N 126.300 126.300 126.764 -0.464 RESID 4 (L): C 175.677 175.677 176.101 -0.424 RESID 4 (L): CA 53.049 53.049 53.788 -0.738 RESID 4 (L): CB 41.607 41.607 41.836 -0.229 RESID 4 (L): H 8.332 8.332 8.637 -0.305 RESID 5 (G): N 108.289 108.289 106.478 1.811 RESID 5 (G): C 171.743 171.743 172.127 -0.384 RESID 5 (G): CA 43.650 43.650 44.094 -0.444 RESID 5 (G): H 7.737 7.737 7.499 0.238 RESID 6 (C): N 112.366 112.366 120.109 -7.743 RESID 6 (C): C 172.715 172.715 174.176 -1.461 RESID 6 (C): CA 54.724 54.724 57.737 -3.014 RESID 6 (C): CB 48.588 48.588 29.695 18.893 RESID 6 (C): H 7.688 7.688 8.050 -0.362 RESID 7 (Y): N 122.399 122.399 120.145 2.254 RESID 7 (Y): C 174.024 174.024 174.398 -0.374 RESID 7 (Y): CA 56.653 56.653 56.069 0.584 RESID 7 (Y): CB 39.522 39.522 41.632 -2.110 RESID 7 (Y): H 8.733 8.733 9.129 -0.396 RESID 8 (F): N 123.806 123.806 122.166 1.640 RESID 8 (F): C 175.708 175.708 175.637 0.071 RESID 8 (F): CA 56.708 56.708 56.842 -0.134 RESID 8 (F): CB 39.575 39.575 40.870 -1.295 RESID 8 (F): H 9.088 9.088 9.002 0.086 RESID 9 (K): N 121.663 121.663 123.661 -1.998 RESID 9 (K): C 176.024 176.024 175.467 0.557 RESID 9 (K): CA 51.389 51.389 54.013 -2.624 RESID 9 (K): CB 37.561 37.561 36.806 0.755 RESID 9 (K): H 9.284 9.284 9.191 0.093 RESID 10 (G): N 109.739 109.739 108.341 1.398 RESID 10 (G): C 172.722 172.722 173.471 -0.749 RESID 10 (G): CA 44.202 44.202 43.964 0.238 RESID 10 (G): H 8.755 8.755 8.656 0.099 RESID 11 (I): N 122.761 122.761 123.779 -1.018 RESID 11 (I): C 174.106 174.106 174.718 -0.612 RESID 11 (I): CA 60.112 60.112 60.221 -0.109 RESID 11 (I): CB 42.745 42.745 41.936 0.809 RESID 11 (I): H 8.212 8.212 8.472 -0.260 RESID 12 (N): N 127.675 127.675 125.927 1.748 RESID 12 (N): CA 49.739 49.739 50.053 -0.314 RESID 12 (N): CB 37.585 37.585 38.699 -1.114 RESID 12 (N): H 9.050 9.050 8.785 0.265 RESID 13 (P): C 176.450 176.450 176.226 0.224 RESID 14 (T): N 115.695 115.695 111.966 3.729 RESID 14 (T): C 173.172 173.172 173.312 -0.140 RESID 14 (T): CA 59.908 59.908 59.853 0.055 RESID 14 (T): CB 70.727 70.727 71.403 -0.677 RESID 14 (T): H 9.320 9.320 8.604 0.716 RESID 15 (K): N 123.952 123.952 123.926 0.026 RESID 15 (K): C 177.147 177.147 176.268 0.879 RESID 15 (K): CA 55.686 55.686 55.639 0.047 RESID 15 (K): CB 31.964 31.964 33.152 -1.188 RESID 15 (K): H 8.534 8.534 8.494 0.040 RESID 16 (V): N 129.976 129.976 128.569 1.407 RESID 16 (V): CA 58.944 58.944 59.556 -0.612 RESID 16 (V): CB 32.014 32.014 32.404 -0.390 RESID 16 (V): H 8.836 8.836 8.574 0.262 RESID 17 (P): C 176.397 176.397 175.563 0.834 RESID 18 (S): N 117.885 117.885 117.826 0.059 RESID 18 (S): C 174.516 174.516 174.228 0.288 RESID 18 (S): CA 56.695 56.695 57.350 -0.655 RESID 18 (S): CB 64.232 64.232 64.804 -0.572 RESID 18 (S): H 8.303 8.303 7.809 0.494 RESID 19 (S): N 120.346 120.346 117.868 2.478 RESID 19 (S): C 173.829 173.829 174.682 -0.853 RESID 19 (S): CA 58.080 58.080 58.907 -0.827 RESID 19 (S): CB 62.659 62.659 63.497 -0.838 RESID 19 (S): H 8.679 8.679 8.380 0.299 RESID 20 (D): N 126.377 126.377 125.033 1.344 RESID 20 (D): CA 52.384 52.384 53.118 -0.734 RESID 20 (D): CB 41.535 41.535 42.223 -0.688 RESID 20 (D): H 8.247 8.247 7.585 0.662 RESID 21 (P): C 177.616 177.616 176.770 0.846 RESID 22 (R): N 119.127 119.127 117.062 2.065 RESID 22 (R): C 175.307 175.307 176.246 -0.939 RESID 22 (R): CA 55.414 55.414 55.955 -0.541 RESID 22 (R): CB 28.805 28.805 30.835 -2.030 RESID 22 (R): H 8.692 8.692 8.284 0.408 RESID 23 (T): N 120.270 120.270 118.841 1.429 RESID 23 (T): C 172.509 172.509 173.955 -1.446 RESID 23 (T): CA 63.089 63.089 63.171 -0.082 RESID 23 (T): CB 69.254 69.254 69.508 -0.254 RESID 23 (T): H 8.265 8.265 8.102 0.163 RESID 24 (V): N 129.461 129.461 128.197 1.264 RESID 24 (V): C 174.663 174.663 174.664 -0.001 RESID 24 (V): CA 60.984 60.984 61.265 -0.281 RESID 24 (V): CB 31.604 31.604 32.574 -0.970 RESID 24 (V): H 8.992 8.992 8.658 0.334 RESID 25 (L): N 126.449 126.449 128.997 -2.548 RESID 25 (L): C 174.669 174.669 175.634 -0.965 RESID 25 (L): CA 52.247 52.247 53.334 -1.087 RESID 25 (L): CB 44.162 44.162 43.451 0.711 RESID 25 (L): H 9.281 9.281 8.673 0.608 RESID 26 (K): N 120.574 120.574 123.942 -3.368 RESID 26 (K): C 175.637 175.637 174.769 0.868 RESID 26 (K): CA 53.665 53.665 55.543 -1.878 RESID 26 (K): CB 36.820 36.820 36.404 0.416 RESID 26 (K): H 8.832 8.832 8.691 0.141 RESID 27 (C): N 126.079 126.079 122.832 3.247 RESID 27 (C): C 172.527 172.527 174.888 -2.361 RESID 27 (C): CA 52.428 52.428 59.176 -6.748 RESID 27 (C): CB 44.628 44.628 29.547 15.081 RESID 27 (C): H 8.709 8.709 8.875 -0.166 RESID 28 (T): N 122.887 122.887 119.452 3.435 RESID 28 (T): C 172.844 172.844 173.739 -0.895 RESID 28 (T): CA 64.228 64.228 62.236 1.992 RESID 28 (T): CB 68.222 68.222 69.273 -1.051 RESID 28 (T): H 8.086 8.086 8.246 -0.160 RESID 29 (L): N 127.761 127.761 129.120 -1.359 RESID 29 (L): CA 50.361 50.361 51.232 -0.871 RESID 29 (L): CB 39.791 39.791 43.230 -3.438 RESID 29 (L): H 8.452 8.452 8.183 0.269 RESID 30 (P): C 174.451 174.451 175.965 -1.514 RESID 31 (D): N 120.693 120.693 124.027 -3.334 RESID 31 (D): C 175.442 175.442 175.248 0.194 RESID 31 (D): CA 52.922 52.922 54.189 -1.267 RESID 31 (D): CB 38.245 38.245 39.549 -1.304 RESID 31 (D): H 8.380 8.380 8.554 -0.174 RESID 32 (V): N 127.962 127.962 121.695 6.267 RESID 32 (V): C 173.841 173.841 175.787 -1.946 RESID 32 (V): CA 60.968 60.968 61.883 -0.916 RESID 32 (V): CB 33.402 33.402 32.919 0.483 RESID 32 (V): H 7.195 7.195 7.825 -0.630 RESID 33 (K): N 127.967 127.967 129.879 -1.912 RESID 33 (K): C 176.805 176.805 175.854 0.951 RESID 33 (K): CA 54.758 54.758 56.000 -1.242 RESID 33 (K): CB 30.073 30.073 31.096 -1.023 RESID 33 (K): H 8.375 8.375 8.808 -0.433 RESID 34 (V): N 110.772 110.772 116.474 -5.702 RESID 34 (V): C 174.766 174.766 173.865 0.901 RESID 34 (V): CA 56.939 56.939 58.938 -1.999 RESID 34 (V): CB 34.674 34.674 35.846 -1.171 RESID 34 (V): H 6.445 6.445 7.936 -1.491 RESID 35 (N): N 123.757 123.757 120.503 3.254 RESID 35 (N): C 173.218 173.218 173.638 -0.420 RESID 35 (N): CA 53.636 53.636 53.202 0.434 RESID 35 (N): CB 36.128 36.128 35.763 0.365 RESID 35 (N): H 8.723 8.723 8.471 0.252 RESID 36 (A): N 124.355 124.355 124.926 -0.571 RESID 36 (A): C 175.731 175.731 174.985 0.746 RESID 36 (A): H 7.176 7.176 7.963 -0.787 RESID 37 (S): N 116.842 116.842 114.420 2.422 RESID 37 (S): C 173.137 173.137 173.228 -0.091 RESID 37 (S): CA 56.592 56.592 56.463 0.129 RESID 37 (S): CB 65.760 65.760 66.479 -0.719 RESID 37 (S): H 8.185 8.185 7.981 0.204 RESID 38 (W): N 123.519 123.519 120.503 3.016 RESID 38 (W): C 174.100 174.100 176.375 -2.275 RESID 38 (W): CA 54.834 54.834 55.797 -0.963 RESID 38 (W): CB 28.594 28.594 34.157 -5.562 RESID 38 (W): H 8.895 8.895 9.299 -0.404 RESID 39 (T): N 120.476 120.476 119.146 1.330 RESID 39 (T): C 174.400 174.400 173.034 1.366 RESID 39 (T): CA 61.580 61.580 61.840 -0.260 RESID 39 (T): CB 70.182 70.182 70.392 -0.210 RESID 39 (T): H 9.073 9.073 9.105 -0.032 RESID 40 (L): N 129.561 129.561 129.421 0.140 RESID 40 (L): C 173.008 173.008 174.493 -1.485 RESID 40 (L): H 10.036 10.036 9.031 1.005 RESID 41 (E): N 126.217 126.217 127.534 -1.317 RESID 41 (E): C 174.208 174.208 175.220 -1.012 RESID 41 (E): CA 53.151 53.151 54.325 -1.175 RESID 41 (E): CB 31.092 31.092 33.135 -2.043 RESID 41 (E): H 8.504 8.504 8.724 -0.220 RESID 42 (W): N 131.942 131.942 128.201 3.741 RESID 42 (W): C 174.332 174.332 175.883 -1.551 RESID 42 (W): CA 55.084 55.084 57.221 -2.138 RESID 42 (W): CB 27.913 27.913 29.584 -1.671 RESID 42 (W): H 9.446 9.446 9.020 0.426 RESID 43 (V): N 127.871 127.871 124.078 3.793 RESID 43 (V): C 175.693 175.693 175.015 0.678 RESID 43 (V): CA 62.219 62.219 61.186 1.033 RESID 43 (V): CB 31.454 31.454 34.411 -2.957 RESID 43 (V): H 9.065 9.065 9.340 -0.275 RESID 44 (V): N 129.882 129.882 126.340 3.542 RESID 44 (V): C 176.740 176.740 176.362 0.378 RESID 44 (V): CA 61.175 61.175 60.982 0.193 RESID 44 (V): CB 28.485 28.485 32.202 -3.717 RESID 44 (V): H 8.895 8.895 9.029 -0.134 RESID 45 (V): N 125.719 125.719 129.308 -3.589 RESID 45 (V): C 179.320 179.320 176.672 2.648 RESID 45 (V): CA 66.862 66.862 66.022 0.840 RESID 45 (V): CB 31.205 31.205 32.110 -0.905 RESID 45 (V): H 7.462 7.462 8.346 -0.884 RESID 46 (N): N 114.964 114.964 116.237 -1.273 RESID 46 (N): C 175.545 175.545 176.084 -0.539 RESID 46 (N): CA 54.810 54.810 55.210 -0.400 RESID 46 (N): CB 36.077 36.077 38.509 -2.432 RESID 46 (N): H 8.550 8.550 7.680 0.870 RESID 47 (L): N 117.360 117.360 116.912 0.448 RESID 47 (L): C 175.920 175.920 176.813 -0.893 RESID 47 (L): CA 53.266 53.266 54.910 -1.644 RESID 47 (L): CB 41.645 41.645 42.280 -0.635 RESID 47 (L): H 7.023 7.023 7.706 -0.683 RESID 48 (H): N 116.042 116.042 114.207 1.835 RESID 48 (H): C 172.021 172.021 174.244 -2.223 RESID 48 (H): CA 55.594 55.594 57.328 -1.734 RESID 48 (H): CB 26.230 26.230 26.663 -0.433 RESID 48 (H): H 7.581 7.581 7.630 -0.049 RESID 49 (T): N 107.923 107.923 111.846 -3.923 RESID 49 (T): C 171.828 171.828 172.225 -0.397 RESID 49 (T): CA 58.493 58.493 61.105 -2.612 RESID 49 (T): CB 68.152 68.152 70.662 -2.510 RESID 49 (T): H 7.011 7.011 7.854 -0.843 RESID 50 (S): N 114.393 114.393 115.085 -0.692 RESID 50 (S): C 172.904 172.904 173.015 -0.111 RESID 50 (S): CA 55.318 55.318 56.863 -1.545 RESID 50 (S): CB 66.748 66.748 66.356 0.392 RESID 50 (S): H 8.066 8.066 8.302 -0.236 RESID 51 (V): N 123.100 123.100 119.905 3.195 RESID 51 (V): C 176.585 176.585 175.612 0.973 RESID 51 (V): CA 63.214 63.214 62.428 0.786 RESID 51 (V): CB 31.351 31.351 32.819 -1.468 RESID 51 (V): H 8.667 8.667 8.697 -0.030 RESID 52 (D): N 129.313 129.313 127.793 1.520 RESID 52 (D): C 173.916 173.916 174.685 -0.769 RESID 52 (D): CA 56.742 56.742 54.315 2.427 RESID 52 (D): CB 39.928 39.928 38.961 0.967 RESID 52 (D): H 9.402 9.402 8.469 0.933 RESID 53 (V): N 118.437 118.437 122.208 -3.771 RESID 53 (V): C 175.402 175.402 173.306 2.096 RESID 53 (V): CA 59.768 59.768 61.571 -1.803 RESID 53 (V): CB 34.846 34.846 34.706 0.140 RESID 53 (V): H 7.080 7.080 8.367 -1.287 RESID 54 (T): N 115.972 115.972 118.154 -2.182 RESID 54 (T): C 174.081 174.081 173.235 0.846 RESID 54 (T): CA 58.682 58.682 59.801 -1.119 RESID 54 (T): CB 70.590 70.590 71.628 -1.038 RESID 54 (T): H 9.682 9.682 8.800 0.882 RESID 55 (S): N 117.493 117.493 119.269 -1.776 RESID 55 (S): C 172.532 172.532 173.144 -0.612 RESID 55 (S): CA 58.440 58.440 56.746 1.694 RESID 55 (S): CB 64.406 64.406 64.487 -0.081 RESID 55 (S): H 9.115 9.115 8.526 0.589 RESID 56 (Y): N 127.570 127.570 126.729 0.841 RESID 56 (Y): C 173.235 173.235 175.432 -2.197 RESID 56 (Y): CA 58.291 58.291 56.185 2.106 RESID 56 (Y): CB 40.634 40.634 40.508 0.126 RESID 56 (Y): H 8.706 8.706 9.203 -0.497 RESID 57 (Y): N 126.921 126.921 120.105 6.816 RESID 57 (Y): C 175.189 175.189 174.911 0.278 RESID 57 (Y): CA 54.410 54.410 56.274 -1.864 RESID 57 (Y): CB 40.543 40.543 42.999 -2.456 RESID 57 (Y): H 9.160 9.160 9.480 -0.320 RESID 58 (E): N 114.689 114.689 121.522 -6.833 RESID 58 (E): C 176.098 176.098 175.297 0.801 RESID 58 (E): CA 55.321 55.321 55.186 0.135 RESID 58 (E): CB 33.997 33.997 34.139 -0.142 RESID 58 (E): H 7.814 7.814 8.960 -1.146 RESID 59 (S): N 118.144 118.144 122.226 -4.082 RESID 59 (S): C 172.474 172.474 173.702 -1.228 RESID 59 (S): CA 56.261 56.261 56.734 -0.473 RESID 59 (S): CB 67.299 67.299 66.951 0.348 RESID 59 (S): H 9.059 9.059 8.635 0.424 RESID 60 (S): N 120.314 120.314 112.548 7.766 RESID 60 (S): CA 56.956 56.956 55.969 0.987 RESID 60 (S): CB 65.027 65.027 64.118 0.909 RESID 60 (S): H 9.489 9.489 8.665 0.824 RESID 61 (P): C 175.753 175.753 176.854 -1.101 RESID 62 (N): N 110.807 110.807 112.574 -1.767 RESID 62 (N): C 174.630 174.630 174.805 -0.175 RESID 62 (N): CA 51.410 51.410 53.276 -1.866 RESID 62 (N): CB 39.956 39.956 40.555 -0.599 RESID 62 (N): H 7.693 7.693 7.967 -0.274 RESID 63 (S): N 115.903 115.903 116.147 -0.244 RESID 63 (S): C 171.926 171.926 173.573 -1.647 RESID 63 (S): CA 57.927 57.927 56.889 1.038 RESID 63 (S): CB 64.472 64.472 64.682 -0.210 RESID 63 (S): H 7.636 7.636 8.198 -0.562 RESID 64 (E): N 128.229 128.229 126.570 1.659 RESID 64 (E): CA 55.327 55.327 54.385 0.942 RESID 64 (E): CB 25.436 25.436 29.685 -4.249 RESID 64 (E): H 9.432 9.432 8.731 0.701 RESID 65 (P): C 175.912 175.912 176.289 -0.377 RESID 66 (R): N 125.093 125.093 123.348 1.745 RESID 66 (R): C 175.221 175.221 175.495 -0.274 RESID 66 (R): CA 53.753 53.753 53.235 0.518 RESID 66 (R): CB 32.172 32.172 34.263 -2.091 RESID 66 (R): H 8.054 8.054 8.622 -0.568 RESID 67 (F): N 126.028 126.028 123.496 2.532 RESID 67 (F): C 174.478 174.478 175.404 -0.926 RESID 67 (F): CA 58.896 58.896 59.087 -0.191 RESID 67 (F): CB 38.054 38.054 39.158 -1.104 RESID 67 (F): H 9.078 9.078 8.904 0.174 RESID 68 (L): N 127.080 127.080 129.281 -2.201 RESID 68 (L): C 175.994 175.994 175.572 0.422 RESID 68 (L): CA 54.872 54.872 55.652 -0.780 RESID 68 (L): CB 44.775 44.775 43.276 1.499 RESID 68 (L): H 8.477 8.477 8.796 -0.319 RESID 69 (R): N 111.037 111.037 111.447 -0.410 RESID 69 (R): C 172.738 172.738 173.357 -0.619 RESID 69 (R): CA 54.926 54.926 54.525 0.401 RESID 69 (R): CB 29.729 29.729 32.083 -2.354 RESID 69 (R): H 6.560 6.560 6.948 -0.388 RESID 70 (A): N 124.959 124.959 123.109 1.850 RESID 70 (A): C 177.538 177.538 176.164 1.374 RESID 70 (A): CA 50.155 50.155 50.824 -0.669 RESID 70 (A): CB 18.600 18.600 22.045 -3.445 RESID 70 (A): H 8.749 8.749 8.441 0.308 RESID 71 (I): N 120.318 120.318 123.180 -2.862 RESID 71 (I): C 174.971 174.971 175.250 -0.279 RESID 71 (I): CA 59.181 59.181 59.928 -0.747 RESID 71 (I): CB 40.500 40.500 42.102 -1.602 RESID 71 (I): H 8.532 8.532 8.870 -0.338 RESID 72 (L): N 124.858 124.858 126.383 -1.525 RESID 72 (L): C 176.383 176.383 176.870 -0.487 RESID 72 (L): CA 56.146 56.146 55.238 0.908 RESID 72 (L): CB 40.535 40.535 41.925 -1.389 RESID 72 (L): H 8.370 8.370 8.660 -0.290 RESID 73 (N): N 118.206 118.206 120.931 -2.725 RESID 73 (N): C 174.181 174.181 174.763 -0.582 RESID 73 (N): CA 50.689 50.689 52.253 -1.564 RESID 73 (N): CB 36.110 36.110 37.171 -1.061 RESID 73 (N): H 8.220 8.220 8.485 -0.265 RESID 74 (F): N 123.331 123.331 122.870 0.461 RESID 74 (F): C 176.458 176.458 176.090 0.368 RESID 74 (F): CA 59.394 59.394 59.680 -0.286 RESID 74 (F): CB 39.548 39.548 39.725 -0.177 RESID 74 (F): H 7.606 7.606 7.799 -0.193 RESID 75 (T): N 109.350 109.350 113.555 -4.205 RESID 75 (T): H 7.826 7.826 8.040 -0.214 RESID 76 (P): C 176.832 176.832 176.326 0.506 RESID 77 (M): N 122.265 122.265 116.880 5.385 RESID 77 (M): C 176.515 176.515 175.436 1.079 RESID 77 (M): CA 55.525 55.525 55.010 0.515 RESID 77 (M): CB 30.039 30.039 32.022 -1.983 RESID 77 (M): H 8.404 8.404 8.396 0.008 RESID 78 (H): N 123.575 123.575 119.023 4.552 RESID 78 (H): C 175.951 175.951 175.601 0.350 RESID 78 (H): CA 55.574 55.574 55.674 -0.100 RESID 78 (H): CB 29.895 29.895 29.516 0.379 RESID 78 (H): H 8.469 8.469 7.913 0.556 RESID 80 (L): C 177.711 177.711 176.645 1.066 RESID 81 (R): N 119.707 119.707 124.110 -4.403 RESID 81 (R): C 177.060 177.060 176.313 0.747 RESID 81 (R): H 8.368 8.368 8.616 -0.248 RESID 82 (T): N 114.163 114.163 114.646 -0.483 RESID 82 (T): C 174.712 174.712 173.268 1.444 RESID 82 (T): CA 62.533 62.533 63.288 -0.755 RESID 82 (T): H 7.936 7.936 8.391 -0.455 RESID 83 (K): N 121.875 121.875 121.515 0.360 RESID 83 (K): C 175.855 175.855 175.755 0.100 RESID 83 (K): CA 55.700 55.700 55.072 0.628 RESID 83 (K): CB 32.322 32.322 35.095 -2.773 RESID 83 (K): H 8.092 8.092 7.998 0.094 RESID 84 (N): N 118.272 118.272 121.752 -3.480 RESID 84 (N): C 176.216 176.216 175.064 1.152 RESID 84 (N): CA 52.602 52.602 52.853 -0.251 RESID 84 (N): CB 38.706 38.706 37.734 0.972 RESID 84 (N): H 8.163 8.163 8.726 -0.563 RESID 85 (L): N 123.394 123.394 124.097 -0.703 RESID 85 (L): C 176.987 176.987 176.987 0.000 RESID 85 (L): CA 54.266 54.266 54.739 -0.473 RESID 85 (L): CB 40.497 40.497 42.867 -2.370 RESID 85 (L): H 8.382 8.382 7.891 0.491 RESID 86 (L): N 122.330 122.330 122.394 -0.064 RESID 86 (L): C 175.867 175.867 176.634 -0.767 RESID 86 (L): CA 54.615 54.615 54.791 -0.176 RESID 86 (L): CB 42.488 42.488 42.253 0.235 RESID 86 (L): H 8.350 8.350 8.648 -0.298 RESID 87 (K): N 121.964 121.964 122.122 -0.158 RESID 87 (K): C 179.215 179.215 177.578 1.637 RESID 87 (K): CA 54.413 54.413 53.896 0.517 RESID 87 (K): CB 35.919 35.919 34.567 1.352 RESID 87 (K): H 9.560 9.560 8.915 0.645 RESID 88 (V): N 124.714 124.714 121.143 3.571 RESID 88 (V): C 181.289 181.289 177.894 3.395 RESID 88 (V): CA 66.731 66.731 66.276 0.455 RESID 88 (V): CB 30.096 30.096 31.837 -1.741 RESID 88 (V): H 8.331 8.331 8.718 -0.387 RESID 89 (K): N 119.721 119.721 116.717 3.004 RESID 89 (K): C 176.988 176.988 176.267 0.721 RESID 89 (K): CA 54.733 54.733 58.648 -3.915 RESID 89 (K): CB 30.437 30.437 31.207 -0.770 RESID 89 (K): H 8.356 8.356 8.229 0.127 RESID 90 (D): N 117.057 117.057 117.837 -0.780 RESID 90 (D): C 174.938 174.938 175.981 -1.043 RESID 90 (D): CA 54.722 54.722 54.521 0.201 RESID 90 (D): CB 42.585 42.585 41.858 0.726 RESID 90 (D): H 7.613 7.613 7.722 -0.109 RESID 91 (G): N 104.457 104.457 105.851 -1.394 RESID 91 (G): C 172.136 172.136 173.481 -1.345 RESID 91 (G): CA 44.478 44.478 45.058 -0.580 RESID 91 (G): H 8.078 8.078 8.027 0.051 RESID 92 (F): N 117.903 117.903 120.031 -2.128 RESID 92 (F): C 173.925 173.925 174.349 -0.424 RESID 92 (F): CA 56.773 56.773 56.648 0.125 RESID 92 (F): CB 42.583 42.583 40.632 1.951 RESID 92 (F): H 7.038 7.038 7.609 -0.571 RESID 93 (Q): N 123.497 123.497 124.124 -0.627 RESID 93 (Q): C 173.550 173.550 173.660 -0.110 RESID 93 (Q): CA 53.751 53.751 54.302 -0.551 RESID 93 (Q): CB 33.893 33.893 32.675 1.218 RESID 93 (Q): H 8.716 8.716 8.740 -0.024 RESID 94 (V): N 130.740 130.740 128.574 2.166 RESID 94 (V): C 176.502 176.502 175.120 1.382 RESID 94 (V): CA 61.531 61.531 60.756 0.775 RESID 94 (V): CB 32.147 32.147 33.348 -1.201 RESID 94 (V): H 9.180 9.180 8.667 0.513 RESID 95 (D): N 128.925 128.925 127.674 1.251 RESID 95 (D): C 175.655 175.655 176.140 -0.485 RESID 95 (D): CA 54.302 54.302 54.748 -0.446 RESID 95 (D): CB 40.101 40.101 41.667 -1.567 RESID 95 (D): H 8.397 8.397 8.646 -0.249 RESID 96 (N): N 126.934 126.934 124.374 2.560 RESID 96 (N): C 176.193 176.193 175.042 1.151 RESID 96 (N): CA 51.702 51.702 52.271 -0.569 RESID 96 (N): CB 38.784 38.784 38.389 0.395 RESID 96 (N): H 8.367 8.367 8.563 -0.196 RESID 97 (S): N 117.606 117.606 115.955 1.651 RESID 97 (S): C 176.522 176.522 174.826 1.696 RESID 97 (S): CA 58.237 58.237 57.286 0.951 RESID 97 (S): CB 63.473 63.473 64.646 -1.173 RESID 97 (S): H 8.645 8.645 8.653 -0.008 RESID 98 (T): N 115.391 115.391 118.002 -2.611 RESID 98 (T): C 175.591 175.591 175.274 0.317 RESID 98 (T): CA 61.477 61.477 62.608 -1.131 RESID 98 (T): CB 68.670 68.670 68.859 -0.189 RESID 98 (T): H 8.722 8.722 8.930 -0.208 RESID 99 (D): N 120.196 120.196 121.362 -1.166 RESID 99 (D): C 176.485 176.485 177.363 -0.878 RESID 99 (D): CA 54.177 54.177 55.592 -1.415 RESID 99 (D): CB 42.256 42.256 41.238 1.018 RESID 99 (D): H 8.326 8.326 8.128 0.198 RESID 100 (N): N 118.377 118.377 118.335 0.042 RESID 100 (N): C 176.916 176.916 176.640 0.276 RESID 100 (N): CA 52.768 52.768 54.473 -1.705 RESID 100 (N): CB 37.948 37.948 39.039 -1.091 RESID 100 (N): H 7.905 7.905 8.079 -0.174 RESID 101 (G): N 110.470 110.470 105.057 5.413 RESID 101 (G): C 173.824 173.824 174.458 -0.634 RESID 101 (G): CA 45.458 45.458 45.518 -0.060 RESID 101 (G): H 8.450 8.450 8.731 -0.281 RESID 102 (N): N 121.816 121.816 119.030 2.786 RESID 102 (N): C 174.402 174.402 175.158 -0.756 RESID 102 (N): CA 51.446 51.446 52.427 -0.981 RESID 102 (N): CB 40.494 40.494 38.607 1.887 RESID 102 (N): H 8.707 8.707 8.323 0.384 RESID 103 (G): N 108.784 108.784 107.301 1.483 RESID 103 (G): C 174.814 174.814 174.243 0.571 RESID 103 (G): CA 47.206 47.206 45.254 1.952 RESID 103 (G): H 7.977 7.977 7.709 0.268 RESID 104 (G): N 114.736 114.736 112.978 1.758 RESID 104 (G): C 174.470 174.470 174.385 0.085 RESID 104 (G): CA 45.274 45.274 45.099 0.175 RESID 104 (G): H 8.589 8.589 8.578 0.011 RESID 105 (N): N 120.001 120.001 120.359 -0.358 RESID 105 (N): C 171.914 171.914 173.442 -1.528 RESID 105 (N): CA 52.052 52.052 53.300 -1.248 RESID 105 (N): CB 36.579 36.579 39.536 -2.957 RESID 105 (N): H 7.561 7.561 7.540 0.021 RESID 106 (L): N 122.396 122.396 123.040 -0.644 RESID 106 (L): C 175.196 175.196 174.854 0.342 RESID 106 (L): CA 52.957 52.957 53.295 -0.339 RESID 106 (L): CB 41.741 41.741 43.017 -1.276 RESID 106 (L): H 7.775 7.775 7.617 0.158 RESID 107 (Y): N 123.722 123.722 126.585 -2.863 RESID 107 (Y): C 175.955 175.955 175.776 0.179 RESID 107 (Y): CA 55.879 55.879 57.164 -1.285 RESID 107 (Y): CB 39.562 39.562 38.930 0.632 RESID 107 (Y): H 9.210 9.210 9.218 -0.008 RESID 108 (V): N 121.472 121.472 124.308 -2.836 RESID 108 (V): C 177.065 177.065 175.347 1.718 RESID 108 (V): CA 60.035 60.035 60.796 -0.761 RESID 108 (V): CB 32.041 32.041 33.021 -0.980 RESID 108 (V): H 8.991 8.991 8.712 0.279 RESID 109 (Y): N 129.064 129.064 127.915 1.149 RESID 109 (Y): CA 57.187 57.187 57.244 -0.057 RESID 109 (Y): CB 37.223 37.223 38.381 -1.158 RESID 109 (Y): H 9.242 9.242 8.383 0.859 RESID 110 (P): C 176.067 176.067 176.541 -0.474 RESID 111 (N): N 112.749 112.749 115.952 -3.203 RESID 111 (N): C 175.296 175.296 175.409 -0.113 RESID 111 (N): CA 52.972 52.972 53.570 -0.598 RESID 111 (N): CB 36.505 36.505 37.999 -1.494 RESID 111 (N): H 8.031 8.031 8.290 -0.259 RESID 112 (A): N 124.990 124.990 122.888 2.102 RESID 112 (A): C 178.295 178.295 177.129 1.166 RESID 112 (A): CA 52.211 52.211 51.950 0.261 RESID 112 (A): CB 18.690 18.690 19.739 -1.049 RESID 112 (A): H 7.678 7.678 7.349 0.329 RESID 113 (T): N 116.898 116.898 116.070 0.828 RESID 113 (T): C 175.601 175.601 176.118 -0.517 RESID 113 (T): CA 63.391 63.391 63.132 0.259 RESID 113 (T): CB 69.220 69.220 69.707 -0.487 RESID 113 (T): H 8.530 8.530 8.070 0.459 RESID 114 (T): N 122.908 122.908 119.457 3.451 RESID 114 (T): C 175.178 175.178 176.739 -1.561 RESID 114 (T): CA 63.941 63.941 64.767 -0.826 RESID 114 (T): CB 68.628 68.628 68.566 0.062 RESID 114 (T): H 8.530 8.530 8.423 0.107 RESID 115 (G): N 114.662 114.662 109.400 5.262 RESID 115 (G): C 175.853 175.853 176.158 -0.305 RESID 115 (G): CA 45.060 45.060 46.446 -1.386 RESID 115 (G): H 8.822 8.822 8.373 0.449 RESID 116 (S): N 118.029 118.029 117.981 0.048 RESID 116 (S): C 176.740 176.740 177.028 -0.288 RESID 116 (S): CA 61.370 61.370 60.684 0.686 RESID 116 (S): CB 62.652 62.652 63.372 -0.720 RESID 116 (S): H 8.138 8.138 8.003 0.135 RESID 117 (A): N 124.981 124.981 124.641 0.340 RESID 117 (A): C 178.629 178.629 179.749 -1.120 RESID 117 (A): CA 54.730 54.730 55.122 -0.392 RESID 117 (A): CB 17.293 17.293 18.148 -0.855 RESID 117 (A): H 8.787 8.787 8.024 0.763 RESID 118 (D): N 115.338 115.338 116.804 -1.466 RESID 118 (D): C 176.339 176.339 177.231 -0.892 RESID 118 (D): CA 55.247 55.247 56.493 -1.246 RESID 118 (D): CB 40.254 40.254 40.658 -0.404 RESID 118 (D): H 7.937 7.937 8.122 -0.185 RESID 119 (S): N 115.239 115.239 113.189 2.050 RESID 119 (S): C 173.992 173.992 174.156 -0.164 RESID 119 (S): CA 57.490 57.490 57.297 0.194 RESID 119 (S): CB 64.406 64.406 63.341 1.065 RESID 119 (S): H 7.831 7.831 7.841 -0.010 RESID 120 (V): N 124.259 124.259 125.048 -0.789 RESID 120 (V): C 175.395 175.395 175.825 -0.430 RESID 120 (V): CA 62.132 62.132 63.772 -1.640 RESID 120 (V): CB 31.292 31.292 32.102 -0.810 RESID 120 (V): H 7.360 7.360 7.311 0.049 RESID 121 (R): N 129.213 129.213 125.211 4.002 RESID 121 (R): C 174.280 174.280 174.413 -0.133 RESID 121 (R): CA 55.023 55.023 52.632 2.391 RESID 121 (R): CB 33.303 33.303 34.655 -1.352 RESID 121 (R): H 9.752 9.752 9.101 0.651 RESID 122 (C): N 119.036 119.036 120.310 -1.274 RESID 122 (C): C 174.282 174.282 174.409 -0.127 RESID 122 (C): CA 54.809 54.809 58.519 -3.710 RESID 122 (C): CB 46.263 46.263 26.944 19.320 RESID 122 (C): H 8.568 8.568 8.722 -0.154 RESID 123 (R): N 124.532 124.532 126.557 -2.025 RESID 123 (R): C 175.100 175.100 174.462 0.638 RESID 123 (R): CA 55.158 55.158 55.580 -0.422 RESID 123 (R): CB 30.910 30.910 31.610 -0.700 RESID 123 (R): H 9.099 9.099 9.018 0.082 RESID 124 (L): N 132.168 132.168 128.814 3.354 RESID 124 (L): C 173.758 173.758 174.463 -0.705 RESID 124 (L): H 10.076 10.076 9.329 0.747 RESID 125 (R): N 128.271 128.271 129.167 -0.896 RESID 125 (R): C 175.505 175.505 174.600 0.905 RESID 125 (R): CA 53.601 53.601 54.172 -0.570 RESID 125 (R): CB 30.799 30.799 32.128 -1.329 RESID 125 (R): H 9.086 9.086 9.208 -0.122 RESID 126 (M): N 108.020 108.020 128.421 -20.401 RESID 126 (M): C 174.911 174.911 174.046 0.865 RESID 126 (M): CA 54.118 54.118 54.660 -0.542 RESID 126 (M): CB 33.459 33.459 35.290 -1.831 RESID 126 (M): H 9.003 9.003 9.047 -0.044 RESID 127 (C): N 126.794 126.794 127.019 -0.225 RESID 127 (C): CA 52.185 52.185 56.077 -3.892 RESID 127 (C): CB 46.262 46.262 26.221 20.041 RESID 127 (C): H 8.849 8.849 8.910 -0.061 RESID 128 (P): C 174.880 174.880 175.836 -0.956 RESID 129 (W): N 118.064 118.064 119.420 -1.356 RESID 129 (W): C 173.252 173.252 174.074 -0.822 RESID 129 (W): CA 55.336 55.336 54.971 0.365 RESID 129 (W): CB 32.046 32.046 32.605 -0.559 RESID 129 (W): H 7.775 7.775 8.631 -0.856 RESID 130 (T): N 112.900 112.900 112.703 0.197 RESID 130 (T): C 172.690 172.690 173.808 -1.118 RESID 130 (T): CA 58.923 58.923 60.384 -1.461 RESID 130 (T): CB 69.380 69.380 70.302 -0.922 RESID 130 (T): H 8.810 8.810 8.435 0.375 RESID 131 (S): N 122.448 122.448 116.550 5.898 RESID 131 (S): C 174.399 174.399 174.149 0.250 RESID 131 (S): CA 58.582 58.582 58.257 0.325 RESID 131 (S): CB 63.356 63.356 63.710 -0.354 RESID 131 (S): H 8.898 8.898 8.761 0.137 RESID 132 (N): N 124.196 124.196 122.343 1.853 RESID 132 (N): C 175.577 175.577 175.966 -0.389 RESID 132 (N): CA 52.167 52.167 52.087 0.080 RESID 132 (N): CB 38.071 38.071 38.641 -0.570 RESID 132 (N): H 8.785 8.785 7.545 1.240 RESID 133 (S): N 120.691 120.691 122.544 -1.853 RESID 133 (S): C 174.574 174.574 175.505 -0.931 RESID 133 (S): CA 59.820 59.820 59.881 -0.061 RESID 133 (S): CB 62.342 62.342 62.850 -0.508 RESID 133 (S): H 8.580 8.580 8.654 -0.074 RESID 134 (K): N 119.450 119.450 120.764 -1.314 RESID 134 (K): C 176.698 176.698 176.878 -0.180 RESID 134 (K): CA 55.687 55.687 57.084 -1.397 RESID 134 (K): CB 31.360 31.360 32.539 -1.179 RESID 134 (K): H 7.904 7.904 7.987 -0.083 RESID 135 (M): N 121.695 121.695 119.119 2.576 RESID 135 (M): C 175.354 175.354 176.498 -1.144 RESID 135 (M): CA 55.498 55.498 55.897 -0.399 RESID 135 (M): CB 33.295 33.295 33.448 -0.153 RESID 135 (M): H 7.343 7.343 7.588 -0.245 RESID 136 (T): N 114.220 114.220 113.622 0.598 RESID 136 (T): C 173.806 173.806 173.136 0.670 RESID 136 (T): CA 61.228 61.228 61.145 0.083 RESID 136 (T): CB 69.201 69.201 69.345 -0.144 RESID 136 (T): H 8.633 8.633 8.735 -0.102 RESID 137 (A): N 125.205 125.205 122.339 2.866 RESID 137 (A): C 173.600 173.600 174.545 -0.945 RESID 137 (A): CA 49.842 49.842 50.053 -0.211 RESID 137 (A): CB 19.128 19.128 20.494 -1.366 RESID 137 (A): H 7.637 7.637 7.482 0.155 RESID 138 (P): C 175.117 175.117 175.752 -0.635 RESID 139 (D): N 121.528 121.528 120.842 0.686 RESID 139 (D): C 174.966 174.966 177.029 -2.063 RESID 139 (D): CA 51.577 51.577 52.047 -0.470 RESID 139 (D): CB 40.743 40.743 41.479 -0.736 RESID 139 (D): H 7.299 7.299 8.040 -0.741 RESID 140 (E): N 118.631 118.631 119.859 -1.228 RESID 140 (E): C 178.914 178.914 178.414 0.500 RESID 140 (E): CA 59.806 59.806 60.479 -0.673 RESID 140 (E): CB 28.518 28.518 29.681 -1.163 RESID 140 (E): H 8.524 8.524 8.669 -0.145 RESID 141 (E): N 119.900 119.900 119.185 0.715 RESID 141 (E): C 178.162 178.162 178.985 -0.823 RESID 141 (E): CA 58.649 58.649 59.358 -0.709 RESID 141 (E): CB 28.407 28.407 29.278 -0.871 RESID 141 (E): H 8.116 8.116 8.469 -0.353 RESID 142 (M): N 121.303 121.303 118.682 2.621 RESID 142 (M): C 178.689 178.689 178.908 -0.219 RESID 142 (M): CA 59.370 59.370 59.407 -0.037 RESID 142 (M): CB 33.252 33.252 32.737 0.515 RESID 142 (M): H 7.989 7.989 9.000 -1.011 RESID 143 (L): N 117.901 117.901 119.303 -1.402 RESID 143 (L): C 180.619 180.619 178.453 2.166 RESID 143 (L): CA 57.813 57.813 57.626 0.187 RESID 143 (L): CB 40.269 40.269 41.566 -1.297 RESID 143 (L): H 8.485 8.485 8.304 0.181 RESID 144 (R): N 120.175 120.175 117.194 2.981 RESID 144 (R): C 180.648 180.648 178.848 1.800 RESID 144 (R): CA 59.250 59.250 59.606 -0.356 RESID 144 (R): CB 28.925 28.925 30.238 -1.313 RESID 144 (R): H 7.900 7.900 8.260 -0.360 RESID 145 (K): N 119.936 119.936 119.338 0.598 RESID 145 (K): C 178.813 178.813 179.134 -0.321 RESID 145 (K): CA 58.624 58.624 59.312 -0.688 RESID 145 (K): CB 32.063 32.063 32.430 -0.367 RESID 145 (K): H 7.850 7.850 8.034 -0.184 RESID 146 (M): N 115.986 115.986 117.426 -1.440 RESID 146 (M): C 176.094 176.094 176.659 -0.565 RESID 146 (M): CA 55.267 55.267 56.061 -0.794 RESID 146 (M): CB 32.898 32.898 32.468 0.430 RESID 146 (M): H 7.776 7.776 8.174 -0.398 RESID 147 (S): N 119.679 119.679 116.618 3.061 RESID 147 (S): C 175.114 175.114 176.181 -1.067 RESID 147 (S): CA 62.736 62.736 62.069 0.667 RESID 147 (S): CB 62.105 62.105 62.980 -0.875 RESID 147 (S): H 7.430 7.430 7.834 -0.404 RESID 148 (E): N 117.968 117.968 121.744 -3.776 RESID 148 (E): C 179.313 179.313 177.684 1.629 RESID 148 (E): CA 59.075 59.075 58.680 0.395 RESID 148 (E): CB 29.538 29.538 29.460 0.078 RESID 148 (E): H 9.216 9.216 8.201 1.015 RESID 149 (V): N 115.349 115.349 118.113 -2.764 RESID 149 (V): C 176.790 176.790 177.664 -0.874 RESID 149 (V): CA 63.864 63.864 65.257 -1.393 RESID 149 (V): H 7.325 7.325 7.742 -0.417 RESID 150 (L): N 119.724 119.724 120.616 -0.892 RESID 150 (L): C 178.010 178.010 177.943 0.067 RESID 150 (L): CA 57.209 57.209 57.563 -0.354 RESID 150 (L): CB 39.426 39.426 41.428 -2.002 RESID 150 (L): H 7.387 7.387 8.440 -1.053 RESID 151 (N): N 112.853 112.853 116.396 -3.543 RESID 151 (N): C 176.682 176.682 174.760 1.922 RESID 151 (N): CA 53.090 53.090 53.450 -0.360 RESID 151 (N): CB 38.296 38.296 38.590 -0.294 RESID 151 (N): H 7.593 7.593 7.732 -0.139 RESID 152 (L): N 122.057 122.057 122.347 -0.290 RESID 152 (L): CA 53.453 53.453 52.524 0.929 RESID 152 (L): CB 39.589 39.589 41.437 -1.848 RESID 152 (L): H 7.193 7.193 7.615 -0.422 RESID 153 (P): C 177.670 177.670 175.778 1.892 RESID 154 (N): N 121.894 121.894 119.538 2.356 RESID 154 (N): C 176.786 176.786 175.107 1.679 RESID 154 (N): CA 52.757 52.757 53.546 -0.789 RESID 154 (N): CB 37.829 37.829 39.516 -1.687 RESID 154 (N): H 8.824 8.824 8.553 0.271 RESID 155 (Y): N 124.386 124.386 124.164 0.222 RESID 155 (Y): C 173.048 173.048 173.858 -0.810 RESID 155 (Y): CA 55.723 55.723 58.303 -2.580 RESID 155 (Y): CB 39.711 39.711 41.151 -1.440 RESID 155 (Y): H 8.245 8.245 8.669 -0.424 N HA C CA CB H RESID 3 (S): -0.543 ----- 0.917 -0.183 -0.311 0.667 RESID 4 (L): -0.464 ----- -0.424 -0.738 -0.229 -0.305 RESID 5 (G): 1.811 ----- -0.384 -0.444 ----- 0.238 RESID 6 (C): -7.743 ----- -1.461 -3.014 18.893 -0.362 RESID 7 (Y): 2.254 ----- -0.374 0.584 -2.110 -0.396 RESID 8 (F): 1.640 ----- 0.071 -0.134 -1.295 0.086 RESID 9 (K): -1.998 ----- 0.557 -2.624 0.755 0.093 RESID 10 (G): 1.398 ----- -0.749 0.238 ----- 0.099 RESID 11 (I): -1.018 ----- -0.612 -0.109 0.809 -0.260 RESID 12 (N): 1.748 ----- ----- -0.314 -1.114 0.265 RESID 13 (P): ----- ----- 0.224 ----- ----- ----- RESID 14 (T): 3.729 ----- -0.140 0.055 -0.677 0.716 RESID 15 (K): 0.026 ----- 0.879 0.047 -1.188 0.040 RESID 16 (V): 1.407 ----- ----- -0.612 -0.390 0.262 RESID 17 (P): ----- ----- 0.834 ----- ----- ----- RESID 18 (S): 0.059 ----- 0.288 -0.655 -0.572 0.494 RESID 19 (S): 2.478 ----- -0.853 -0.827 -0.838 0.299 RESID 20 (D): 1.344 ----- ----- -0.734 -0.688 0.662 RESID 21 (P): ----- ----- 0.846 ----- ----- ----- RESID 22 (R): 2.065 ----- -0.939 -0.541 -2.030 0.408 RESID 23 (T): 1.429 ----- -1.446 -0.082 -0.254 0.163 RESID 24 (V): 1.264 ----- -0.001 -0.281 -0.970 0.334 RESID 25 (L): -2.548 ----- -0.965 -1.087 0.711 0.608 RESID 26 (K): -3.368 ----- 0.868 -1.878 0.416 0.141 RESID 27 (C): 3.247 ----- -2.361 -6.748 15.081 -0.166 RESID 28 (T): 3.435 ----- -0.895 1.992 -1.051 -0.160 RESID 29 (L): -1.359 ----- ----- -0.871 -3.438 0.269 RESID 30 (P): ----- ----- -1.514 ----- ----- ----- RESID 31 (D): -3.334 ----- 0.194 -1.267 -1.304 -0.174 RESID 32 (V): 6.267 ----- -1.946 -0.916 0.483 -0.630 RESID 33 (K): -1.912 ----- 0.951 -1.242 -1.023 -0.433 RESID 34 (V): -5.702 ----- 0.901 -1.999 -1.171 -1.491 RESID 35 (N): 3.254 ----- -0.420 0.434 0.365 0.252 RESID 36 (A): -0.571 ----- 0.746 ----- ----- -0.787 RESID 37 (S): 2.422 ----- -0.091 0.129 -0.719 0.204 RESID 38 (W): 3.016 ----- -2.275 -0.963 -5.562 -0.404 RESID 39 (T): 1.330 ----- 1.366 -0.260 -0.210 -0.032 RESID 40 (L): 0.140 ----- -1.485 ----- ----- 1.005 RESID 41 (E): -1.317 ----- -1.012 -1.175 -2.043 -0.220 RESID 42 (W): 3.741 ----- -1.551 -2.138 -1.671 0.426 RESID 43 (V): 3.793 ----- 0.678 1.033 -2.957 -0.275 RESID 44 (V): 3.542 ----- 0.378 0.193 -3.717 -0.134 RESID 45 (V): -3.589 ----- 2.648 0.840 -0.905 -0.884 RESID 46 (N): -1.273 ----- -0.539 -0.400 -2.432 0.870 RESID 47 (L): 0.448 ----- -0.893 -1.644 -0.635 -0.683 RESID 48 (H): 1.835 ----- -2.223 -1.734 -0.433 -0.049 RESID 49 (T): -3.923 ----- -0.397 -2.612 -2.510 -0.843 RESID 50 (S): -0.692 ----- -0.111 -1.545 0.392 -0.236 RESID 51 (V): 3.195 ----- 0.973 0.786 -1.468 -0.030 RESID 52 (D): 1.520 ----- -0.769 2.427 0.967 0.933 RESID 53 (V): -3.771 ----- 2.096 -1.803 0.140 -1.287 RESID 54 (T): -2.182 ----- 0.846 -1.119 -1.038 0.882 RESID 55 (S): -1.776 ----- -0.612 1.694 -0.081 0.589 RESID 56 (Y): 0.841 ----- -2.197 2.106 0.126 -0.497 RESID 57 (Y): 6.816 ----- 0.278 -1.864 -2.456 -0.320 RESID 58 (E): -6.833 ----- 0.801 0.135 -0.142 -1.146 RESID 59 (S): -4.082 ----- -1.228 -0.473 0.348 0.424 RESID 60 (S): 7.766 ----- ----- 0.987 0.909 0.824 RESID 61 (P): ----- ----- -1.101 ----- ----- ----- RESID 62 (N): -1.767 ----- -0.175 -1.866 -0.599 -0.274 RESID 63 (S): -0.244 ----- -1.647 1.038 -0.210 -0.562 RESID 64 (E): 1.659 ----- ----- 0.942 -4.249 0.701 RESID 65 (P): ----- ----- -0.377 ----- ----- ----- RESID 66 (R): 1.745 ----- -0.274 0.518 -2.091 -0.568 RESID 67 (F): 2.532 ----- -0.926 -0.191 -1.104 0.174 RESID 68 (L): -2.201 ----- 0.422 -0.780 1.499 -0.319 RESID 69 (R): -0.410 ----- -0.619 0.401 -2.354 -0.388 RESID 70 (A): 1.850 ----- 1.374 -0.669 -3.445 0.308 RESID 71 (I): -2.862 ----- -0.279 -0.747 -1.602 -0.338 RESID 72 (L): -1.525 ----- -0.487 0.908 -1.389 -0.290 RESID 73 (N): -2.725 ----- -0.582 -1.564 -1.061 -0.265 RESID 74 (F): 0.461 ----- 0.368 -0.286 -0.177 -0.193 RESID 75 (T): -4.205 ----- ----- ----- ----- -0.214 RESID 76 (P): ----- ----- 0.506 ----- ----- ----- RESID 77 (M): 5.385 ----- 1.079 0.515 -1.983 0.008 RESID 78 (H): 4.552 ----- 0.350 -0.100 0.379 0.556 RESID 80 (L): ----- ----- 1.066 ----- ----- ----- RESID 81 (R): -4.403 ----- 0.747 ----- ----- -0.248 RESID 82 (T): -0.483 ----- 1.444 -0.755 ----- -0.455 RESID 83 (K): 0.360 ----- 0.100 0.628 -2.773 0.094 RESID 84 (N): -3.480 ----- 1.152 -0.251 0.972 -0.563 RESID 85 (L): -0.703 ----- 0.000 -0.473 -2.370 0.491 RESID 86 (L): -0.064 ----- -0.767 -0.176 0.235 -0.298 RESID 87 (K): -0.158 ----- 1.637 0.517 1.352 0.645 RESID 88 (V): 3.571 ----- 3.395 0.455 -1.741 -0.387 RESID 89 (K): 3.004 ----- 0.721 -3.915 -0.770 0.127 RESID 90 (D): -0.780 ----- -1.043 0.201 0.726 -0.109 RESID 91 (G): -1.394 ----- -1.345 -0.580 ----- 0.051 RESID 92 (F): -2.128 ----- -0.424 0.125 1.951 -0.571 RESID 93 (Q): -0.627 ----- -0.110 -0.551 1.218 -0.024 RESID 94 (V): 2.166 ----- 1.382 0.775 -1.201 0.513 RESID 95 (D): 1.251 ----- -0.485 -0.446 -1.567 -0.249 RESID 96 (N): 2.560 ----- 1.151 -0.569 0.395 -0.196 RESID 97 (S): 1.651 ----- 1.696 0.951 -1.173 -0.008 RESID 98 (T): -2.611 ----- 0.317 -1.131 -0.189 -0.208 RESID 99 (D): -1.166 ----- -0.878 -1.415 1.018 0.198 RESID 100 (N): 0.042 ----- 0.276 -1.705 -1.091 -0.174 RESID 101 (G): 5.413 ----- -0.634 -0.060 ----- -0.281 RESID 102 (N): 2.786 ----- -0.756 -0.981 1.887 0.384 RESID 103 (G): 1.483 ----- 0.571 1.952 ----- 0.268 RESID 104 (G): 1.758 ----- 0.085 0.175 ----- 0.011 RESID 105 (N): -0.358 ----- -1.528 -1.248 -2.957 0.021 RESID 106 (L): -0.644 ----- 0.342 -0.339 -1.276 0.158 RESID 107 (Y): -2.863 ----- 0.179 -1.285 0.632 -0.008 RESID 108 (V): -2.836 ----- 1.718 -0.761 -0.980 0.279 RESID 109 (Y): 1.149 ----- ----- -0.057 -1.158 0.859 RESID 110 (P): ----- ----- -0.474 ----- ----- ----- RESID 111 (N): -3.203 ----- -0.113 -0.598 -1.494 -0.259 RESID 112 (A): 2.102 ----- 1.166 0.261 -1.049 0.329 RESID 113 (T): 0.828 ----- -0.517 0.259 -0.487 0.459 RESID 114 (T): 3.451 ----- -1.561 -0.826 0.062 0.107 RESID 115 (G): 5.262 ----- -0.305 -1.386 ----- 0.449 RESID 116 (S): 0.048 ----- -0.288 0.686 -0.720 0.135 RESID 117 (A): 0.340 ----- -1.120 -0.392 -0.855 0.763 RESID 118 (D): -1.466 ----- -0.892 -1.246 -0.404 -0.185 RESID 119 (S): 2.050 ----- -0.164 0.194 1.065 -0.010 RESID 120 (V): -0.789 ----- -0.430 -1.640 -0.810 0.049 RESID 121 (R): 4.002 ----- -0.133 2.391 -1.352 0.651 RESID 122 (C): -1.274 ----- -0.127 -3.710 19.320 -0.154 RESID 123 (R): -2.025 ----- 0.638 -0.422 -0.700 0.082 RESID 124 (L): 3.354 ----- -0.705 ----- ----- 0.747 RESID 125 (R): -0.896 ----- 0.905 -0.570 -1.329 -0.122 RESID 126 (M): -20.401 ----- 0.865 -0.542 -1.831 -0.044 RESID 127 (C): -0.225 ----- ----- -3.892 20.041 -0.061 RESID 128 (P): ----- ----- -0.956 ----- ----- ----- RESID 129 (W): -1.356 ----- -0.822 0.365 -0.559 -0.856 RESID 130 (T): 0.197 ----- -1.118 -1.461 -0.922 0.375 RESID 131 (S): 5.898 ----- 0.250 0.325 -0.354 0.137 RESID 132 (N): 1.853 ----- -0.389 0.080 -0.570 1.240 RESID 133 (S): -1.853 ----- -0.931 -0.061 -0.508 -0.074 RESID 134 (K): -1.314 ----- -0.180 -1.397 -1.179 -0.083 RESID 135 (M): 2.576 ----- -1.144 -0.399 -0.153 -0.245 RESID 136 (T): 0.598 ----- 0.670 0.083 -0.144 -0.102 RESID 137 (A): 2.866 ----- -0.945 -0.211 -1.366 0.155 RESID 138 (P): ----- ----- -0.635 ----- ----- ----- RESID 139 (D): 0.686 ----- -2.063 -0.470 -0.736 -0.741 RESID 140 (E): -1.228 ----- 0.500 -0.673 -1.163 -0.145 RESID 141 (E): 0.715 ----- -0.823 -0.709 -0.871 -0.353 RESID 142 (M): 2.621 ----- -0.219 -0.037 0.515 -1.011 RESID 143 (L): -1.402 ----- 2.166 0.187 -1.297 0.181 RESID 144 (R): 2.981 ----- 1.800 -0.356 -1.313 -0.360 RESID 145 (K): 0.598 ----- -0.321 -0.688 -0.367 -0.184 RESID 146 (M): -1.440 ----- -0.565 -0.794 0.430 -0.398 RESID 147 (S): 3.061 ----- -1.067 0.667 -0.875 -0.404 RESID 148 (E): -3.776 ----- 1.629 0.395 0.078 1.015 RESID 149 (V): -2.764 ----- -0.874 -1.393 ----- -0.417 RESID 150 (L): -0.892 ----- 0.067 -0.354 -2.002 -1.053 RESID 151 (N): -3.543 ----- 1.922 -0.360 -0.294 -0.139 RESID 152 (L): -0.290 ----- ----- 0.929 -1.848 -0.422 RESID 153 (P): ----- ----- 1.892 ----- ----- ----- RESID 154 (N): 2.356 ----- 1.679 -0.789 -1.687 0.271 RESID 155 (Y): 0.222 ----- -0.810 -2.580 -1.440 -0.424 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 141 Average Difference: -0.143 +/- 3.224 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: 1.060 ppm Count: 143 Average Difference: 0.068 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 136 Average Difference: 0.488 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 3.577 ppm Count: 127 Average Difference: 0.211 +/- 3.585 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 141 Average Difference: 0.018 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): N 122.591 122.591 121.994 0.597 RESID 2 (H): C 174.514 174.514 174.748 -0.234 RESID 2 (H): CA 54.301 54.301 54.684 -0.384 RESID 2 (H): CB 28.454 28.454 30.921 -2.467 RESID 2 (H): H 8.695 8.695 9.122 -0.427 RESID 3 (S): N 120.223 120.223 119.412 0.811 RESID 3 (S): C 175.623 175.623 174.900 0.723 RESID 3 (S): CA 58.703 58.703 58.981 -0.278 RESID 3 (S): CB 63.275 63.275 63.659 -0.384 RESID 3 (S): H 8.797 8.797 9.023 -0.226 RESID 4 (L): N 126.300 126.300 127.377 -1.077 RESID 4 (L): C 175.677 175.677 176.236 -0.559 RESID 4 (L): CA 53.049 53.049 53.567 -0.518 RESID 4 (L): CB 41.607 41.607 41.425 0.182 RESID 4 (L): H 8.332 8.332 8.903 -0.571 RESID 5 (G): N 108.289 108.289 107.182 1.107 RESID 5 (G): C 171.743 171.743 171.996 -0.253 RESID 5 (G): CA 43.650 43.650 44.227 -0.577 RESID 5 (G): H 7.737 7.737 7.569 0.168 RESID 6 (C): N 112.366 112.366 119.171 -6.805 RESID 6 (C): C 172.715 172.715 173.911 -1.196 RESID 6 (C): CA 54.724 54.724 57.855 -3.131 RESID 6 (C): CB 48.588 48.588 30.275 18.313 RESID 6 (C): H 7.688 7.688 7.972 -0.284 RESID 7 (Y): N 122.399 122.399 119.696 2.703 RESID 7 (Y): C 174.024 174.024 174.383 -0.359 RESID 7 (Y): CA 56.653 56.653 56.084 0.569 RESID 7 (Y): CB 39.522 39.522 41.774 -2.252 RESID 7 (Y): H 8.733 8.733 9.084 -0.351 RESID 8 (F): N 123.806 123.806 122.033 1.773 RESID 8 (F): C 175.708 175.708 175.619 0.089 RESID 8 (F): CA 56.708 56.708 56.870 -0.162 RESID 8 (F): CB 39.575 39.575 41.068 -1.493 RESID 8 (F): H 9.088 9.088 9.009 0.079 RESID 9 (K): N 121.663 121.663 123.388 -1.725 RESID 9 (K): C 176.024 176.024 175.571 0.453 RESID 9 (K): CA 51.389 51.389 53.951 -2.562 RESID 9 (K): CB 37.561 37.561 36.933 0.628 RESID 9 (K): H 9.284 9.284 9.169 0.115 RESID 10 (G): N 109.739 109.739 108.269 1.470 RESID 10 (G): C 172.722 172.722 173.538 -0.816 RESID 10 (G): CA 44.202 44.202 43.928 0.274 RESID 10 (G): H 8.755 8.755 8.741 0.014 RESID 11 (I): N 122.761 122.761 124.069 -1.308 RESID 11 (I): C 174.106 174.106 174.793 -0.687 RESID 11 (I): CA 60.112 60.112 60.237 -0.125 RESID 11 (I): CB 42.745 42.745 41.559 1.186 RESID 11 (I): H 8.212 8.212 8.910 -0.698 RESID 12 (N): N 127.675 127.675 126.766 0.909 RESID 12 (N): CA 49.739 49.739 50.282 -0.543 RESID 12 (N): CB 37.585 37.585 38.362 -0.777 RESID 12 (N): H 9.050 9.050 8.763 0.287 RESID 13 (P): C 176.450 176.450 176.427 0.023 RESID 14 (T): N 115.695 115.695 118.327 -2.632 RESID 14 (T): C 173.172 173.172 173.799 -0.627 RESID 14 (T): CA 59.908 59.908 62.037 -2.129 RESID 14 (T): CB 70.727 70.727 70.991 -0.264 RESID 14 (T): H 9.320 9.320 8.421 0.899 RESID 15 (K): N 123.952 123.952 128.423 -4.471 RESID 15 (K): C 177.147 177.147 175.615 1.532 RESID 15 (K): CA 55.686 55.686 55.783 -0.097 RESID 15 (K): CB 31.964 31.964 33.352 -1.388 RESID 15 (K): H 8.534 8.534 8.682 -0.148 RESID 16 (V): N 129.976 129.976 127.816 2.160 RESID 16 (V): CA 58.944 58.944 58.651 0.292 RESID 16 (V): CB 32.014 32.014 34.398 -2.384 RESID 16 (V): H 8.836 8.836 8.836 0.000 RESID 17 (P): C 176.397 176.397 176.008 0.389 RESID 18 (S): N 117.885 117.885 115.257 2.628 RESID 18 (S): C 174.516 174.516 175.114 -0.598 RESID 18 (S): CA 56.695 56.695 57.276 -0.581 RESID 18 (S): CB 64.232 64.232 64.430 -0.198 RESID 18 (S): H 8.303 8.303 7.883 0.420 RESID 19 (S): N 120.346 120.346 118.118 2.228 RESID 19 (S): C 173.829 173.829 174.873 -1.044 RESID 19 (S): CA 58.080 58.080 59.457 -1.377 RESID 19 (S): CB 62.659 62.659 63.181 -0.522 RESID 19 (S): H 8.679 8.679 8.559 0.120 RESID 20 (D): N 126.377 126.377 124.166 2.211 RESID 20 (D): CA 52.384 52.384 52.654 -0.270 RESID 20 (D): CB 41.535 41.535 40.825 0.710 RESID 20 (D): H 8.247 8.247 7.655 0.592 RESID 21 (P): C 177.616 177.616 175.118 2.498 RESID 22 (R): N 119.127 119.127 116.407 2.720 RESID 22 (R): C 175.307 175.307 174.096 1.211 RESID 22 (R): CA 55.414 55.414 55.462 -0.049 RESID 22 (R): CB 28.805 28.805 31.692 -2.887 RESID 22 (R): H 8.692 8.692 7.947 0.745 RESID 23 (T): N 120.270 120.270 111.685 8.585 RESID 23 (T): C 172.509 172.509 173.560 -1.051 RESID 23 (T): CA 63.089 63.089 59.386 3.703 RESID 23 (T): CB 69.254 69.254 71.912 -2.659 RESID 23 (T): H 8.265 8.265 8.296 -0.031 RESID 24 (V): N 129.461 129.461 122.244 7.217 RESID 24 (V): C 174.663 174.663 174.672 -0.009 RESID 24 (V): CA 60.984 60.984 61.066 -0.082 RESID 24 (V): CB 31.604 31.604 33.478 -1.874 RESID 24 (V): H 8.992 8.992 8.513 0.479 RESID 25 (L): N 126.449 126.449 128.776 -2.327 RESID 25 (L): C 174.669 174.669 175.509 -0.840 RESID 25 (L): CA 52.247 52.247 53.285 -1.038 RESID 25 (L): CB 44.162 44.162 42.220 1.942 RESID 25 (L): H 9.281 9.281 8.774 0.507 RESID 26 (K): N 120.574 120.574 125.127 -4.553 RESID 26 (K): C 175.637 175.637 175.155 0.482 RESID 26 (K): CA 53.665 53.665 55.209 -1.544 RESID 26 (K): CB 36.820 36.820 34.590 2.230 RESID 26 (K): H 8.832 8.832 8.685 0.147 RESID 27 (C): N 126.079 126.079 128.559 -2.480 RESID 27 (C): C 172.527 172.527 173.990 -1.463 RESID 27 (C): CA 52.428 52.428 57.418 -4.990 RESID 27 (C): CB 44.628 44.628 25.661 18.967 RESID 27 (C): H 8.709 8.709 8.978 -0.269 RESID 28 (T): N 122.887 122.887 122.414 0.473 RESID 28 (T): C 172.844 172.844 173.584 -0.740 RESID 28 (T): CA 64.228 64.228 63.671 0.557 RESID 28 (T): CB 68.222 68.222 69.366 -1.144 RESID 28 (T): H 8.086 8.086 8.411 -0.325 RESID 29 (L): N 127.761 127.761 128.792 -1.031 RESID 29 (L): CA 50.361 50.361 51.688 -1.327 RESID 29 (L): CB 39.791 39.791 42.043 -2.252 RESID 29 (L): H 8.452 8.452 8.141 0.311 RESID 30 (P): C 174.451 174.451 175.900 -1.449 RESID 31 (D): N 120.693 120.693 122.304 -1.611 RESID 31 (D): C 175.442 175.442 175.271 0.171 RESID 31 (D): CA 52.922 52.922 53.786 -0.864 RESID 31 (D): CB 38.245 38.245 39.761 -1.516 RESID 31 (D): H 8.380 8.380 8.512 -0.132 RESID 32 (V): N 127.962 127.962 124.010 3.952 RESID 32 (V): C 173.841 173.841 175.423 -1.582 RESID 32 (V): CA 60.968 60.968 61.562 -0.594 RESID 32 (V): CB 33.402 33.402 33.169 0.233 RESID 32 (V): H 7.195 7.195 7.706 -0.511 RESID 33 (K): N 127.967 127.967 129.969 -2.002 RESID 33 (K): C 176.805 176.805 175.270 1.535 RESID 33 (K): CA 54.758 54.758 55.580 -0.822 RESID 33 (K): CB 30.073 30.073 31.664 -1.591 RESID 33 (K): H 8.375 8.375 8.825 -0.450 RESID 34 (V): N 110.772 110.772 119.745 -8.973 RESID 34 (V): C 174.766 174.766 174.212 0.554 RESID 34 (V): CA 56.939 56.939 59.926 -2.987 RESID 34 (V): CB 34.674 34.674 36.792 -2.118 RESID 34 (V): H 6.445 6.445 7.648 -1.203 RESID 35 (N): N 123.757 123.757 123.845 -0.088 RESID 35 (N): C 173.218 173.218 173.478 -0.260 RESID 35 (N): CA 53.636 53.636 53.341 0.295 RESID 35 (N): CB 36.128 36.128 36.180 -0.052 RESID 35 (N): H 8.723 8.723 8.654 0.069 RESID 36 (A): N 124.355 124.355 124.803 -0.448 RESID 36 (A): C 175.731 175.731 174.720 1.011 RESID 36 (A): H 7.176 7.176 8.025 -0.849 RESID 37 (S): N 116.842 116.842 114.888 1.954 RESID 37 (S): C 173.137 173.137 173.318 -0.181 RESID 37 (S): CA 56.592 56.592 55.696 0.896 RESID 37 (S): CB 65.760 65.760 65.294 0.466 RESID 37 (S): H 8.185 8.185 8.040 0.145 RESID 38 (W): N 123.519 123.519 125.983 -2.464 RESID 38 (W): C 174.100 174.100 176.122 -2.022 RESID 38 (W): CA 54.834 54.834 55.505 -0.671 RESID 38 (W): CB 28.594 28.594 33.543 -4.949 RESID 38 (W): H 8.895 8.895 9.024 -0.129 RESID 39 (T): N 120.476 120.476 120.003 0.473 RESID 39 (T): C 174.400 174.400 173.720 0.680 RESID 39 (T): CA 61.580 61.580 61.598 -0.018 RESID 39 (T): CB 70.182 70.182 70.409 -0.227 RESID 39 (T): H 9.073 9.073 9.000 0.073 RESID 40 (L): N 129.561 129.561 127.868 1.693 RESID 40 (L): C 173.008 173.008 175.603 -2.595 RESID 40 (L): H 10.036 10.036 9.101 0.935 RESID 41 (E): N 126.217 126.217 123.254 2.963 RESID 41 (E): C 174.208 174.208 174.931 -0.723 RESID 41 (E): CA 53.151 53.151 54.496 -1.345 RESID 41 (E): CB 31.092 31.092 33.901 -2.809 RESID 41 (E): H 8.504 8.504 8.391 0.113 RESID 42 (W): N 131.942 131.942 127.333 4.609 RESID 42 (W): C 174.332 174.332 175.972 -1.640 RESID 42 (W): CA 55.084 55.084 56.914 -1.830 RESID 42 (W): CB 27.913 27.913 30.488 -2.575 RESID 42 (W): H 9.446 9.446 9.054 0.392 RESID 43 (V): N 127.871 127.871 123.440 4.431 RESID 43 (V): C 175.693 175.693 175.037 0.656 RESID 43 (V): CA 62.219 62.219 61.002 1.217 RESID 43 (V): CB 31.454 31.454 35.021 -3.567 RESID 43 (V): H 9.065 9.065 9.396 -0.331 RESID 44 (V): N 129.882 129.882 126.639 3.243 RESID 44 (V): C 176.740 176.740 176.375 0.365 RESID 44 (V): CA 61.175 61.175 61.216 -0.041 RESID 44 (V): CB 28.485 28.485 32.022 -3.537 RESID 44 (V): H 8.895 8.895 9.021 -0.126 RESID 45 (V): N 125.719 125.719 129.651 -3.932 RESID 45 (V): C 179.320 179.320 176.483 2.837 RESID 45 (V): CA 66.862 66.862 65.937 0.925 RESID 45 (V): CB 31.205 31.205 32.054 -0.849 RESID 45 (V): H 7.462 7.462 8.289 -0.827 RESID 46 (N): N 114.964 114.964 116.059 -1.095 RESID 46 (N): C 175.545 175.545 176.000 -0.455 RESID 46 (N): CA 54.810 54.810 55.227 -0.417 RESID 46 (N): CB 36.077 36.077 38.563 -2.486 RESID 46 (N): H 8.550 8.550 7.655 0.895 RESID 47 (L): N 117.360 117.360 116.160 1.200 RESID 47 (L): C 175.920 175.920 176.261 -0.341 RESID 47 (L): CA 53.266 53.266 54.374 -1.108 RESID 47 (L): CB 41.645 41.645 42.335 -0.690 RESID 47 (L): H 7.023 7.023 7.654 -0.631 RESID 48 (H): N 116.042 116.042 114.373 1.669 RESID 48 (H): C 172.021 172.021 173.981 -1.960 RESID 48 (H): CA 55.594 55.594 57.030 -1.436 RESID 48 (H): CB 26.230 26.230 26.994 -0.764 RESID 48 (H): H 7.581 7.581 7.701 -0.120 RESID 49 (T): N 107.923 107.923 111.434 -3.511 RESID 49 (T): C 171.828 171.828 172.248 -0.420 RESID 49 (T): CA 58.493 58.493 60.371 -1.878 RESID 49 (T): CB 68.152 68.152 71.151 -2.999 RESID 49 (T): H 7.011 7.011 7.760 -0.749 RESID 50 (S): N 114.393 114.393 115.362 -0.969 RESID 50 (S): C 172.904 172.904 172.915 -0.011 RESID 50 (S): CA 55.318 55.318 56.733 -1.415 RESID 50 (S): CB 66.748 66.748 66.455 0.293 RESID 50 (S): H 8.066 8.066 8.251 -0.185 RESID 51 (V): N 123.100 123.100 119.415 3.685 RESID 51 (V): C 176.585 176.585 175.735 0.850 RESID 51 (V): CA 63.214 63.214 62.281 0.933 RESID 51 (V): CB 31.351 31.351 33.001 -1.650 RESID 51 (V): H 8.667 8.667 8.518 0.149 RESID 52 (D): N 129.313 129.313 127.606 1.707 RESID 52 (D): C 173.916 173.916 174.645 -0.729 RESID 52 (D): CA 56.742 56.742 54.097 2.645 RESID 52 (D): CB 39.928 39.928 39.097 0.831 RESID 52 (D): H 9.402 9.402 8.757 0.645 RESID 53 (V): N 118.437 118.437 120.905 -2.468 RESID 53 (V): C 175.402 175.402 173.409 1.993 RESID 53 (V): CA 59.768 59.768 61.558 -1.790 RESID 53 (V): CB 34.846 34.846 34.625 0.221 RESID 53 (V): H 7.080 7.080 8.245 -1.165 RESID 54 (T): N 115.972 115.972 118.284 -2.312 RESID 54 (T): C 174.081 174.081 173.375 0.706 RESID 54 (T): CA 58.682 58.682 59.801 -1.119 RESID 54 (T): CB 70.590 70.590 71.849 -1.259 RESID 54 (T): H 9.682 9.682 8.980 0.702 RESID 55 (S): N 117.493 117.493 118.015 -0.522 RESID 55 (S): C 172.532 172.532 173.005 -0.473 RESID 55 (S): CA 58.440 58.440 56.962 1.478 RESID 55 (S): CB 64.406 64.406 65.088 -0.682 RESID 55 (S): H 9.115 9.115 8.494 0.621 RESID 56 (Y): N 127.570 127.570 126.710 0.860 RESID 56 (Y): C 173.235 173.235 175.464 -2.229 RESID 56 (Y): CA 58.291 58.291 56.331 1.960 RESID 56 (Y): CB 40.634 40.634 40.710 -0.076 RESID 56 (Y): H 8.706 8.706 9.440 -0.734 RESID 57 (Y): N 126.921 126.921 121.098 5.823 RESID 57 (Y): C 175.189 175.189 174.857 0.332 RESID 57 (Y): CA 54.410 54.410 56.398 -1.988 RESID 57 (Y): CB 40.543 40.543 42.942 -2.399 RESID 57 (Y): H 9.160 9.160 9.612 -0.452 RESID 58 (E): N 114.689 114.689 121.545 -6.856 RESID 58 (E): C 176.098 176.098 174.782 1.316 RESID 58 (E): CA 55.321 55.321 55.160 0.161 RESID 58 (E): CB 33.997 33.997 34.245 -0.248 RESID 58 (E): H 7.814 7.814 8.749 -0.935 RESID 59 (S): N 118.144 118.144 120.313 -2.169 RESID 59 (S): C 172.474 172.474 173.043 -0.569 RESID 59 (S): CA 56.261 56.261 56.630 -0.369 RESID 59 (S): CB 67.299 67.299 64.960 2.338 RESID 59 (S): H 9.059 9.059 8.518 0.541 RESID 60 (S): N 120.314 120.314 113.533 6.781 RESID 60 (S): CA 56.956 56.956 56.816 0.140 RESID 60 (S): CB 65.027 65.027 63.701 1.326 RESID 60 (S): H 9.489 9.489 8.764 0.725 RESID 61 (P): C 175.753 175.753 176.962 -1.209 RESID 62 (N): N 110.807 110.807 112.431 -1.624 RESID 62 (N): C 174.630 174.630 175.099 -0.469 RESID 62 (N): CA 51.410 51.410 53.318 -1.908 RESID 62 (N): CB 39.956 39.956 40.353 -0.397 RESID 62 (N): H 7.693 7.693 7.981 -0.288 RESID 63 (S): N 115.903 115.903 116.680 -0.777 RESID 63 (S): C 171.926 171.926 173.473 -1.547 RESID 63 (S): CA 57.927 57.927 57.177 0.750 RESID 63 (S): CB 64.472 64.472 64.797 -0.325 RESID 63 (S): H 7.636 7.636 8.253 -0.617 RESID 64 (E): N 128.229 128.229 126.496 1.733 RESID 64 (E): CA 55.327 55.327 54.099 1.228 RESID 64 (E): CB 25.436 25.436 29.847 -4.411 RESID 64 (E): H 9.432 9.432 8.638 0.794 RESID 65 (P): C 175.912 175.912 176.014 -0.102 RESID 66 (R): N 125.093 125.093 124.256 0.837 RESID 66 (R): C 175.221 175.221 175.500 -0.279 RESID 66 (R): CA 53.753 53.753 53.299 0.454 RESID 66 (R): CB 32.172 32.172 34.013 -1.841 RESID 66 (R): H 8.054 8.054 8.612 -0.558 RESID 67 (F): N 126.028 126.028 123.825 2.203 RESID 67 (F): C 174.478 174.478 175.186 -0.708 RESID 67 (F): CA 58.896 58.896 58.788 0.108 RESID 67 (F): CB 38.054 38.054 38.934 -0.880 RESID 67 (F): H 9.078 9.078 8.834 0.244 RESID 68 (L): N 127.080 127.080 129.179 -2.099 RESID 68 (L): C 175.994 175.994 175.493 0.501 RESID 68 (L): CA 54.872 54.872 55.585 -0.713 RESID 68 (L): CB 44.775 44.775 43.300 1.475 RESID 68 (L): H 8.477 8.477 8.748 -0.271 RESID 69 (R): N 111.037 111.037 111.881 -0.844 RESID 69 (R): C 172.738 172.738 173.429 -0.691 RESID 69 (R): CA 54.926 54.926 54.468 0.458 RESID 69 (R): CB 29.729 29.729 32.175 -2.446 RESID 69 (R): H 6.560 6.560 7.068 -0.508 RESID 70 (A): N 124.959 124.959 123.423 1.536 RESID 70 (A): C 177.538 177.538 176.174 1.364 RESID 70 (A): CA 50.155 50.155 50.885 -0.730 RESID 70 (A): CB 18.600 18.600 21.954 -3.354 RESID 70 (A): H 8.749 8.749 8.455 0.294 RESID 71 (I): N 120.318 120.318 123.209 -2.891 RESID 71 (I): C 174.971 174.971 175.343 -0.372 RESID 71 (I): CA 59.181 59.181 59.985 -0.804 RESID 71 (I): CB 40.500 40.500 42.126 -1.626 RESID 71 (I): H 8.532 8.532 9.088 -0.556 RESID 72 (L): N 124.858 124.858 126.858 -2.000 RESID 72 (L): C 176.383 176.383 176.964 -0.581 RESID 72 (L): CA 56.146 56.146 55.368 0.778 RESID 72 (L): CB 40.535 40.535 42.001 -1.466 RESID 72 (L): H 8.370 8.370 8.738 -0.368 RESID 73 (N): N 118.206 118.206 121.734 -3.528 RESID 73 (N): C 174.181 174.181 175.249 -1.068 RESID 73 (N): CA 50.689 50.689 52.295 -1.606 RESID 73 (N): CB 36.110 36.110 37.033 -0.923 RESID 73 (N): H 8.220 8.220 8.598 -0.378 RESID 74 (F): N 123.331 123.331 122.306 1.025 RESID 74 (F): C 176.458 176.458 175.944 0.514 RESID 74 (F): CA 59.394 59.394 59.771 -0.377 RESID 74 (F): CB 39.548 39.548 39.767 -0.219 RESID 74 (F): H 7.606 7.606 8.078 -0.472 RESID 75 (T): N 109.350 109.350 114.926 -5.576 RESID 75 (T): H 7.826 7.826 8.032 -0.206 RESID 76 (P): C 176.832 176.832 177.115 -0.283 RESID 77 (M): N 122.265 122.265 117.037 5.228 RESID 77 (M): C 176.515 176.515 177.135 -0.620 RESID 77 (M): CA 55.525 55.525 58.105 -2.580 RESID 77 (M): CB 30.039 30.039 32.524 -2.485 RESID 77 (M): H 8.404 8.404 8.762 -0.358 RESID 78 (H): N 123.575 123.575 118.571 5.004 RESID 78 (H): C 175.951 175.951 175.596 0.355 RESID 78 (H): CA 55.574 55.574 55.209 0.365 RESID 78 (H): CB 29.895 29.895 27.407 2.489 RESID 78 (H): H 8.469 8.469 8.152 0.317 RESID 80 (L): C 177.711 177.711 175.819 1.892 RESID 81 (R): N 119.707 119.707 120.873 -1.166 RESID 81 (R): C 177.060 177.060 175.948 1.112 RESID 81 (R): H 8.368 8.368 8.415 -0.047 RESID 82 (T): N 114.163 114.163 111.703 2.460 RESID 82 (T): C 174.712 174.712 174.977 -0.265 RESID 82 (T): CA 62.533 62.533 62.154 0.379 RESID 82 (T): H 7.936 7.936 8.371 -0.435 RESID 83 (K): N 121.875 121.875 122.649 -0.774 RESID 83 (K): C 175.855 175.855 175.827 0.028 RESID 83 (K): CA 55.700 55.700 55.414 0.286 RESID 83 (K): CB 32.322 32.322 33.639 -1.317 RESID 83 (K): H 8.092 8.092 7.781 0.311 RESID 84 (N): N 118.272 118.272 118.962 -0.690 RESID 84 (N): C 176.216 176.216 175.172 1.044 RESID 84 (N): CA 52.602 52.602 52.905 -0.303 RESID 84 (N): CB 38.706 38.706 39.586 -0.880 RESID 84 (N): H 8.163 8.163 8.546 -0.383 RESID 85 (L): N 123.394 123.394 120.462 2.932 RESID 85 (L): C 176.987 176.987 177.041 -0.054 RESID 85 (L): CA 54.266 54.266 53.234 1.032 RESID 85 (L): CB 40.497 40.497 44.328 -3.831 RESID 85 (L): H 8.382 8.382 8.207 0.175 RESID 86 (L): N 122.330 122.330 120.762 1.568 RESID 86 (L): C 175.867 175.867 176.318 -0.451 RESID 86 (L): CA 54.615 54.615 55.145 -0.530 RESID 86 (L): CB 42.488 42.488 41.812 0.675 RESID 86 (L): H 8.350 8.350 8.495 -0.145 RESID 87 (K): N 121.964 121.964 122.112 -0.148 RESID 87 (K): C 179.215 179.215 178.179 1.036 RESID 87 (K): CA 54.413 54.413 54.686 -0.273 RESID 87 (K): CB 35.919 35.919 35.303 0.616 RESID 87 (K): H 9.560 9.560 8.759 0.801 RESID 88 (V): N 124.714 124.714 121.099 3.615 RESID 88 (V): C 181.289 181.289 178.032 3.257 RESID 88 (V): CA 66.731 66.731 66.271 0.460 RESID 88 (V): CB 30.096 30.096 31.685 -1.589 RESID 88 (V): H 8.331 8.331 8.850 -0.519 RESID 89 (K): N 119.721 119.721 117.305 2.416 RESID 89 (K): C 176.988 176.988 176.458 0.530 RESID 89 (K): CA 54.733 54.733 58.828 -4.095 RESID 89 (K): CB 30.437 30.437 31.317 -0.880 RESID 89 (K): H 8.356 8.356 8.258 0.098 RESID 90 (D): N 117.057 117.057 117.469 -0.412 RESID 90 (D): C 174.938 174.938 175.917 -0.979 RESID 90 (D): CA 54.722 54.722 54.365 0.357 RESID 90 (D): CB 42.585 42.585 41.812 0.773 RESID 90 (D): H 7.613 7.613 7.861 -0.248 RESID 91 (G): N 104.457 104.457 106.126 -1.669 RESID 91 (G): C 172.136 172.136 173.560 -1.424 RESID 91 (G): CA 44.478 44.478 45.260 -0.782 RESID 91 (G): H 8.078 8.078 8.161 -0.083 RESID 92 (F): N 117.903 117.903 120.058 -2.155 RESID 92 (F): C 173.925 173.925 174.368 -0.443 RESID 92 (F): CA 56.773 56.773 56.843 -0.070 RESID 92 (F): CB 42.583 42.583 40.631 1.952 RESID 92 (F): H 7.038 7.038 7.602 -0.564 RESID 93 (Q): N 123.497 123.497 124.501 -1.004 RESID 93 (Q): C 173.550 173.550 174.035 -0.485 RESID 93 (Q): CA 53.751 53.751 54.337 -0.586 RESID 93 (Q): CB 33.893 33.893 32.627 1.266 RESID 93 (Q): H 8.716 8.716 8.645 0.071 RESID 94 (V): N 130.740 130.740 129.011 1.729 RESID 94 (V): C 176.502 176.502 175.312 1.190 RESID 94 (V): CA 61.531 61.531 61.329 0.202 RESID 94 (V): CB 32.147 32.147 33.018 -0.871 RESID 94 (V): H 9.180 9.180 8.717 0.463 RESID 95 (D): N 128.925 128.925 127.234 1.691 RESID 95 (D): C 175.655 175.655 175.928 -0.273 RESID 95 (D): CA 54.302 54.302 54.498 -0.196 RESID 95 (D): CB 40.101 40.101 41.971 -1.871 RESID 95 (D): H 8.397 8.397 8.580 -0.183 RESID 96 (N): N 126.934 126.934 124.047 2.887 RESID 96 (N): C 176.193 176.193 174.873 1.320 RESID 96 (N): CA 51.702 51.702 52.166 -0.464 RESID 96 (N): CB 38.784 38.784 38.438 0.346 RESID 96 (N): H 8.367 8.367 8.545 -0.178 RESID 97 (S): N 117.606 117.606 115.809 1.797 RESID 97 (S): C 176.522 176.522 174.834 1.688 RESID 97 (S): CA 58.237 58.237 57.003 1.234 RESID 97 (S): CB 63.473 63.473 64.873 -1.399 RESID 97 (S): H 8.645 8.645 8.733 -0.088 RESID 98 (T): N 115.391 115.391 117.505 -2.114 RESID 98 (T): C 175.591 175.591 175.305 0.286 RESID 98 (T): CA 61.477 61.477 62.905 -1.428 RESID 98 (T): CB 68.670 68.670 68.826 -0.156 RESID 98 (T): H 8.722 8.722 8.913 -0.191 RESID 99 (D): N 120.196 120.196 121.082 -0.886 RESID 99 (D): C 176.485 176.485 177.311 -0.826 RESID 99 (D): CA 54.177 54.177 55.550 -1.373 RESID 99 (D): CB 42.256 42.256 41.269 0.987 RESID 99 (D): H 8.326 8.326 8.144 0.182 RESID 100 (N): N 118.377 118.377 118.086 0.291 RESID 100 (N): C 176.916 176.916 176.648 0.268 RESID 100 (N): CA 52.768 52.768 54.456 -1.688 RESID 100 (N): CB 37.948 37.948 39.105 -1.157 RESID 100 (N): H 7.905 7.905 8.000 -0.095 RESID 101 (G): N 110.470 110.470 104.770 5.700 RESID 101 (G): C 173.824 173.824 174.812 -0.988 RESID 101 (G): CA 45.458 45.458 45.416 0.042 RESID 101 (G): H 8.450 8.450 8.637 -0.187 RESID 102 (N): N 121.816 121.816 119.367 2.449 RESID 102 (N): C 174.402 174.402 175.208 -0.806 RESID 102 (N): CA 51.446 51.446 52.013 -0.567 RESID 102 (N): CB 40.494 40.494 38.315 2.179 RESID 102 (N): H 8.707 8.707 8.322 0.385 RESID 103 (G): N 108.784 108.784 106.727 2.057 RESID 103 (G): C 174.814 174.814 174.072 0.742 RESID 103 (G): CA 47.206 47.206 45.559 1.647 RESID 103 (G): H 7.977 7.977 7.824 0.153 RESID 104 (G): N 114.736 114.736 113.890 0.846 RESID 104 (G): C 174.470 174.470 174.191 0.279 RESID 104 (G): CA 45.274 45.274 44.969 0.305 RESID 104 (G): H 8.589 8.589 8.637 -0.048 RESID 105 (N): N 120.001 120.001 119.942 0.059 RESID 105 (N): C 171.914 171.914 173.151 -1.237 RESID 105 (N): CA 52.052 52.052 53.062 -1.010 RESID 105 (N): CB 36.579 36.579 40.592 -4.013 RESID 105 (N): H 7.561 7.561 8.148 -0.587 RESID 106 (L): N 122.396 122.396 122.534 -0.138 RESID 106 (L): C 175.196 175.196 174.713 0.483 RESID 106 (L): CA 52.957 52.957 53.262 -0.305 RESID 106 (L): CB 41.741 41.741 43.078 -1.337 RESID 106 (L): H 7.775 7.775 7.513 0.262 RESID 107 (Y): N 123.722 123.722 126.257 -2.535 RESID 107 (Y): C 175.955 175.955 175.891 0.064 RESID 107 (Y): CA 55.879 55.879 57.050 -1.171 RESID 107 (Y): CB 39.562 39.562 39.189 0.373 RESID 107 (Y): H 9.210 9.210 9.119 0.091 RESID 108 (V): N 121.472 121.472 123.152 -1.680 RESID 108 (V): C 177.065 177.065 175.027 2.038 RESID 108 (V): CA 60.035 60.035 60.641 -0.606 RESID 108 (V): CB 32.041 32.041 33.187 -1.146 RESID 108 (V): H 8.991 8.991 8.726 0.265 RESID 109 (Y): N 129.064 129.064 127.070 1.994 RESID 109 (Y): CA 57.187 57.187 56.227 0.960 RESID 109 (Y): CB 37.223 37.223 38.601 -1.378 RESID 109 (Y): H 9.242 9.242 8.316 0.926 RESID 110 (P): C 176.067 176.067 177.077 -1.010 RESID 111 (N): N 112.749 112.749 114.526 -1.777 RESID 111 (N): C 175.296 175.296 175.152 0.144 RESID 111 (N): CA 52.972 52.972 54.071 -1.099 RESID 111 (N): CB 36.505 36.505 38.039 -1.534 RESID 111 (N): H 8.031 8.031 8.453 -0.422 RESID 112 (A): N 124.990 124.990 123.218 1.772 RESID 112 (A): C 178.295 178.295 176.842 1.453 RESID 112 (A): CA 52.211 52.211 51.980 0.231 RESID 112 (A): CB 18.690 18.690 19.584 -0.894 RESID 112 (A): H 7.678 7.678 7.551 0.127 RESID 113 (T): N 116.898 116.898 117.020 -0.122 RESID 113 (T): C 175.601 175.601 176.070 -0.469 RESID 113 (T): CA 63.391 63.391 63.238 0.153 RESID 113 (T): CB 69.220 69.220 69.741 -0.521 RESID 113 (T): H 8.530 8.530 8.331 0.199 RESID 114 (T): N 122.908 122.908 122.294 0.614 RESID 114 (T): C 175.178 175.178 176.769 -1.591 RESID 114 (T): CA 63.941 63.941 67.566 -3.624 RESID 114 (T): CB 68.628 68.628 68.652 -0.024 RESID 114 (T): H 8.530 8.530 8.674 -0.144 RESID 115 (G): N 114.662 114.662 109.373 5.289 RESID 115 (G): C 175.853 175.853 176.503 -0.650 RESID 115 (G): CA 45.060 45.060 47.164 -2.104 RESID 115 (G): H 8.822 8.822 8.362 0.460 RESID 116 (S): N 118.029 118.029 119.108 -1.079 RESID 116 (S): C 176.740 176.740 177.306 -0.566 RESID 116 (S): CA 61.370 61.370 61.023 0.347 RESID 116 (S): CB 62.652 62.652 63.203 -0.551 RESID 116 (S): H 8.138 8.138 8.255 -0.117 RESID 117 (A): N 124.981 124.981 124.812 0.169 RESID 117 (A): C 178.629 178.629 179.846 -1.217 RESID 117 (A): CA 54.730 54.730 55.135 -0.405 RESID 117 (A): CB 17.293 17.293 18.154 -0.862 RESID 117 (A): H 8.787 8.787 8.282 0.505 RESID 118 (D): N 115.338 115.338 116.791 -1.453 RESID 118 (D): C 176.339 176.339 177.413 -1.074 RESID 118 (D): CA 55.247 55.247 56.600 -1.353 RESID 118 (D): CB 40.254 40.254 40.615 -0.361 RESID 118 (D): H 7.937 7.937 8.179 -0.242 RESID 119 (S): N 115.239 115.239 113.728 1.511 RESID 119 (S): C 173.992 173.992 174.355 -0.363 RESID 119 (S): CA 57.490 57.490 58.214 -0.724 RESID 119 (S): CB 64.406 64.406 63.027 1.379 RESID 119 (S): H 7.831 7.831 7.475 0.356 RESID 120 (V): N 124.259 124.259 124.949 -0.690 RESID 120 (V): C 175.395 175.395 176.012 -0.617 RESID 120 (V): CA 62.132 62.132 63.818 -1.686 RESID 120 (V): CB 31.292 31.292 32.184 -0.891 RESID 120 (V): H 7.360 7.360 7.336 0.024 RESID 121 (R): N 129.213 129.213 124.865 4.348 RESID 121 (R): C 174.280 174.280 174.099 0.181 RESID 121 (R): CA 55.023 55.023 52.685 2.338 RESID 121 (R): CB 33.303 33.303 34.476 -1.173 RESID 121 (R): H 9.752 9.752 9.019 0.733 RESID 122 (C): N 119.036 119.036 121.927 -2.891 RESID 122 (C): C 174.282 174.282 173.356 0.926 RESID 122 (C): CA 54.809 54.809 57.299 -2.490 RESID 122 (C): CB 46.263 46.263 27.712 18.551 RESID 122 (C): H 8.568 8.568 8.517 0.051 RESID 123 (R): N 124.532 124.532 129.717 -5.185 RESID 123 (R): C 175.100 175.100 174.237 0.863 RESID 123 (R): CA 55.158 55.158 55.341 -0.183 RESID 123 (R): CB 30.910 30.910 32.663 -1.753 RESID 123 (R): H 9.099 9.099 8.668 0.431 RESID 124 (L): N 132.168 132.168 127.909 4.259 RESID 124 (L): C 173.758 173.758 174.537 -0.779 RESID 124 (L): H 10.076 10.076 9.203 0.873 RESID 125 (R): N 128.271 128.271 128.915 -0.644 RESID 125 (R): C 175.505 175.505 174.532 0.973 RESID 125 (R): CA 53.601 53.601 54.123 -0.522 RESID 125 (R): CB 30.799 30.799 32.233 -1.434 RESID 125 (R): H 9.086 9.086 9.114 -0.028 RESID 126 (M): N 108.020 108.020 128.507 -20.487 RESID 126 (M): C 174.911 174.911 174.102 0.809 RESID 126 (M): CA 54.118 54.118 54.680 -0.562 RESID 126 (M): CB 33.459 33.459 35.044 -1.585 RESID 126 (M): H 9.003 9.003 9.011 -0.008 RESID 127 (C): N 126.794 126.794 127.017 -0.223 RESID 127 (C): CA 52.185 52.185 55.865 -3.680 RESID 127 (C): CB 46.262 46.262 26.377 19.885 RESID 127 (C): H 8.849 8.849 9.124 -0.275 RESID 128 (P): C 174.880 174.880 175.770 -0.890 RESID 129 (W): N 118.064 118.064 117.583 0.481 RESID 129 (W): C 173.252 173.252 174.216 -0.964 RESID 129 (W): CA 55.336 55.336 54.905 0.431 RESID 129 (W): CB 32.046 32.046 32.688 -0.642 RESID 129 (W): H 7.775 7.775 8.181 -0.406 RESID 130 (T): N 112.900 112.900 112.935 -0.035 RESID 130 (T): C 172.690 172.690 174.148 -1.458 RESID 130 (T): CA 58.923 58.923 59.989 -1.066 RESID 130 (T): CB 69.380 69.380 70.676 -1.296 RESID 130 (T): H 8.810 8.810 8.564 0.246 RESID 131 (S): N 122.448 122.448 117.072 5.376 RESID 131 (S): C 174.399 174.399 174.213 0.186 RESID 131 (S): CA 58.582 58.582 58.151 0.431 RESID 131 (S): CB 63.356 63.356 63.943 -0.587 RESID 131 (S): H 8.898 8.898 8.763 0.135 RESID 132 (N): N 124.196 124.196 121.850 2.346 RESID 132 (N): C 175.577 175.577 175.988 -0.411 RESID 132 (N): CA 52.167 52.167 52.033 0.134 RESID 132 (N): CB 38.071 38.071 38.838 -0.767 RESID 132 (N): H 8.785 8.785 7.536 1.249 RESID 133 (S): N 120.691 120.691 123.146 -2.455 RESID 133 (S): C 174.574 174.574 175.357 -0.783 RESID 133 (S): CA 59.820 59.820 59.997 -0.177 RESID 133 (S): CB 62.342 62.342 62.883 -0.541 RESID 133 (S): H 8.580 8.580 8.560 0.020 RESID 134 (K): N 119.450 119.450 119.547 -0.097 RESID 134 (K): C 176.698 176.698 176.799 -0.101 RESID 134 (K): CA 55.687 55.687 56.776 -1.089 RESID 134 (K): CB 31.360 31.360 32.678 -1.318 RESID 134 (K): H 7.904 7.904 8.101 -0.197 RESID 135 (M): N 121.695 121.695 119.104 2.591 RESID 135 (M): C 175.354 175.354 175.976 -0.622 RESID 135 (M): CA 55.498 55.498 55.692 -0.194 RESID 135 (M): CB 33.295 33.295 33.228 0.067 RESID 135 (M): H 7.343 7.343 7.482 -0.139 RESID 136 (T): N 114.220 114.220 112.245 1.975 RESID 136 (T): C 173.806 173.806 173.282 0.524 RESID 136 (T): CA 61.228 61.228 61.160 0.068 RESID 136 (T): CB 69.201 69.201 69.849 -0.648 RESID 136 (T): H 8.633 8.633 8.442 0.191 RESID 137 (A): N 125.205 125.205 122.391 2.814 RESID 137 (A): C 173.600 173.600 174.527 -0.927 RESID 137 (A): CA 49.842 49.842 49.990 -0.148 RESID 137 (A): CB 19.128 19.128 20.616 -1.488 RESID 137 (A): H 7.637 7.637 7.440 0.197 RESID 138 (P): C 175.117 175.117 175.745 -0.628 RESID 139 (D): N 121.528 121.528 120.983 0.545 RESID 139 (D): C 174.966 174.966 177.016 -2.050 RESID 139 (D): CA 51.577 51.577 52.041 -0.464 RESID 139 (D): CB 40.743 40.743 41.443 -0.700 RESID 139 (D): H 7.299 7.299 8.029 -0.730 RESID 140 (E): N 118.631 118.631 119.835 -1.204 RESID 140 (E): C 178.914 178.914 178.419 0.495 RESID 140 (E): CA 59.806 59.806 60.490 -0.684 RESID 140 (E): CB 28.518 28.518 29.675 -1.157 RESID 140 (E): H 8.524 8.524 8.662 -0.138 RESID 141 (E): N 119.900 119.900 119.175 0.725 RESID 141 (E): C 178.162 178.162 178.986 -0.824 RESID 141 (E): CA 58.649 58.649 59.354 -0.705 RESID 141 (E): CB 28.407 28.407 29.279 -0.872 RESID 141 (E): H 8.116 8.116 8.463 -0.347 RESID 142 (M): N 121.303 121.303 118.677 2.626 RESID 142 (M): C 178.689 178.689 178.934 -0.245 RESID 142 (M): CA 59.370 59.370 59.372 -0.002 RESID 142 (M): CB 33.252 33.252 32.733 0.519 RESID 142 (M): H 7.989 7.989 8.978 -0.989 RESID 143 (L): N 117.901 117.901 119.398 -1.497 RESID 143 (L): C 180.619 180.619 178.488 2.131 RESID 143 (L): CA 57.813 57.813 57.655 0.158 RESID 143 (L): CB 40.269 40.269 41.572 -1.303 RESID 143 (L): H 8.485 8.485 8.338 0.147 RESID 144 (R): N 120.175 120.175 117.207 2.968 RESID 144 (R): C 180.648 180.648 178.890 1.758 RESID 144 (R): CA 59.250 59.250 59.673 -0.423 RESID 144 (R): CB 28.925 28.925 30.249 -1.324 RESID 144 (R): H 7.900 7.900 8.277 -0.377 RESID 145 (K): N 119.936 119.936 119.081 0.855 RESID 145 (K): C 178.813 178.813 178.173 0.640 RESID 145 (K): CA 58.624 58.624 59.125 -0.501 RESID 145 (K): CB 32.063 32.063 32.527 -0.464 RESID 145 (K): H 7.850 7.850 8.000 -0.150 RESID 146 (M): N 115.986 115.986 116.658 -0.672 RESID 146 (M): C 176.094 176.094 176.645 -0.551 RESID 146 (M): CA 55.267 55.267 55.878 -0.611 RESID 146 (M): CB 32.898 32.898 32.655 0.243 RESID 146 (M): H 7.776 7.776 8.205 -0.429 RESID 147 (S): N 119.679 119.679 116.511 3.168 RESID 147 (S): C 175.114 175.114 176.081 -0.967 RESID 147 (S): CA 62.736 62.736 62.087 0.649 RESID 147 (S): CB 62.105 62.105 63.178 -1.073 RESID 147 (S): H 7.430 7.430 7.798 -0.368 RESID 148 (E): N 117.968 117.968 121.671 -3.703 RESID 148 (E): C 179.313 179.313 177.532 1.781 RESID 148 (E): CA 59.075 59.075 58.667 0.408 RESID 148 (E): CB 29.538 29.538 29.353 0.185 RESID 148 (E): H 9.216 9.216 8.395 0.821 RESID 149 (V): N 115.349 115.349 118.209 -2.860 RESID 149 (V): C 176.790 176.790 177.895 -1.105 RESID 149 (V): CA 63.864 63.864 64.879 -1.015 RESID 149 (V): H 7.325 7.325 7.612 -0.287 RESID 150 (L): N 119.724 119.724 120.756 -1.032 RESID 150 (L): C 178.010 178.010 178.128 -0.118 RESID 150 (L): CA 57.209 57.209 57.627 -0.418 RESID 150 (L): CB 39.426 39.426 41.365 -1.940 RESID 150 (L): H 7.387 7.387 8.187 -0.799 RESID 151 (N): N 112.853 112.853 115.081 -2.228 RESID 151 (N): C 176.682 176.682 175.490 1.192 RESID 151 (N): CA 53.090 53.090 53.324 -0.234 RESID 151 (N): CB 38.296 38.296 38.569 -0.273 RESID 151 (N): H 7.593 7.593 7.832 -0.239 RESID 152 (L): N 122.057 122.057 122.424 -0.367 RESID 152 (L): CA 53.453 53.453 52.925 0.528 RESID 152 (L): CB 39.589 39.589 41.423 -1.835 RESID 152 (L): H 7.193 7.193 7.627 -0.434 RESID 153 (P): C 177.670 177.670 175.522 2.148 RESID 154 (N): N 121.894 121.894 119.617 2.277 RESID 154 (N): C 176.786 176.786 175.151 1.635 RESID 154 (N): CA 52.757 52.757 53.644 -0.887 RESID 154 (N): CB 37.829 37.829 39.304 -1.475 RESID 154 (N): H 8.824 8.824 8.570 0.254 RESID 155 (Y): N 124.386 124.386 126.108 -1.722 RESID 155 (Y): C 173.048 173.048 173.431 -0.383 RESID 155 (Y): CA 55.723 55.723 58.353 -2.631 RESID 155 (Y): CB 39.711 39.711 40.846 -1.135 RESID 155 (Y): H 8.245 8.245 8.654 -0.409 N HA C CA CB H RESID 3 (S): 0.811 ----- 0.723 -0.278 -0.384 -0.226 RESID 4 (L): -1.077 ----- -0.559 -0.518 0.182 -0.571 RESID 5 (G): 1.107 ----- -0.253 -0.577 ----- 0.168 RESID 6 (C): -6.805 ----- -1.196 -3.131 18.313 -0.284 RESID 7 (Y): 2.703 ----- -0.359 0.569 -2.252 -0.351 RESID 8 (F): 1.773 ----- 0.089 -0.162 -1.493 0.079 RESID 9 (K): -1.725 ----- 0.453 -2.562 0.628 0.115 RESID 10 (G): 1.470 ----- -0.816 0.274 ----- 0.014 RESID 11 (I): -1.308 ----- -0.687 -0.125 1.186 -0.698 RESID 12 (N): 0.909 ----- ----- -0.543 -0.777 0.287 RESID 13 (P): ----- ----- 0.023 ----- ----- ----- RESID 14 (T): -2.632 ----- -0.627 -2.129 -0.264 0.899 RESID 15 (K): -4.471 ----- 1.532 -0.097 -1.388 -0.148 RESID 16 (V): 2.160 ----- ----- 0.292 -2.384 0.000 RESID 17 (P): ----- ----- 0.389 ----- ----- ----- RESID 18 (S): 2.628 ----- -0.598 -0.581 -0.198 0.420 RESID 19 (S): 2.228 ----- -1.044 -1.377 -0.522 0.120 RESID 20 (D): 2.211 ----- ----- -0.270 0.710 0.592 RESID 21 (P): ----- ----- 2.498 ----- ----- ----- RESID 22 (R): 2.720 ----- 1.211 -0.049 -2.887 0.745 RESID 23 (T): 8.585 ----- -1.051 3.703 -2.659 -0.031 RESID 24 (V): 7.217 ----- -0.009 -0.082 -1.874 0.479 RESID 25 (L): -2.327 ----- -0.840 -1.038 1.942 0.507 RESID 26 (K): -4.553 ----- 0.482 -1.544 2.230 0.147 RESID 27 (C): -2.480 ----- -1.463 -4.990 18.967 -0.269 RESID 28 (T): 0.473 ----- -0.740 0.557 -1.144 -0.325 RESID 29 (L): -1.031 ----- ----- -1.327 -2.252 0.311 RESID 30 (P): ----- ----- -1.449 ----- ----- ----- RESID 31 (D): -1.611 ----- 0.171 -0.864 -1.516 -0.132 RESID 32 (V): 3.952 ----- -1.582 -0.594 0.233 -0.511 RESID 33 (K): -2.002 ----- 1.535 -0.822 -1.591 -0.450 RESID 34 (V): -8.973 ----- 0.554 -2.987 -2.118 -1.203 RESID 35 (N): -0.088 ----- -0.260 0.295 -0.052 0.069 RESID 36 (A): -0.448 ----- 1.011 ----- ----- -0.849 RESID 37 (S): 1.954 ----- -0.181 0.896 0.466 0.145 RESID 38 (W): -2.464 ----- -2.022 -0.671 -4.949 -0.129 RESID 39 (T): 0.473 ----- 0.680 -0.018 -0.227 0.073 RESID 40 (L): 1.693 ----- -2.595 ----- ----- 0.935 RESID 41 (E): 2.963 ----- -0.723 -1.345 -2.809 0.113 RESID 42 (W): 4.609 ----- -1.640 -1.830 -2.575 0.392 RESID 43 (V): 4.431 ----- 0.656 1.217 -3.567 -0.331 RESID 44 (V): 3.243 ----- 0.365 -0.041 -3.537 -0.126 RESID 45 (V): -3.932 ----- 2.837 0.925 -0.849 -0.827 RESID 46 (N): -1.095 ----- -0.455 -0.417 -2.486 0.895 RESID 47 (L): 1.200 ----- -0.341 -1.108 -0.690 -0.631 RESID 48 (H): 1.669 ----- -1.960 -1.436 -0.764 -0.120 RESID 49 (T): -3.511 ----- -0.420 -1.878 -2.999 -0.749 RESID 50 (S): -0.969 ----- -0.011 -1.415 0.293 -0.185 RESID 51 (V): 3.685 ----- 0.850 0.933 -1.650 0.149 RESID 52 (D): 1.707 ----- -0.729 2.645 0.831 0.645 RESID 53 (V): -2.468 ----- 1.993 -1.790 0.221 -1.165 RESID 54 (T): -2.312 ----- 0.706 -1.119 -1.259 0.702 RESID 55 (S): -0.522 ----- -0.473 1.478 -0.682 0.621 RESID 56 (Y): 0.860 ----- -2.229 1.960 -0.076 -0.734 RESID 57 (Y): 5.823 ----- 0.332 -1.988 -2.399 -0.452 RESID 58 (E): -6.856 ----- 1.316 0.161 -0.248 -0.935 RESID 59 (S): -2.169 ----- -0.569 -0.369 2.338 0.541 RESID 60 (S): 6.781 ----- ----- 0.140 1.326 0.725 RESID 61 (P): ----- ----- -1.209 ----- ----- ----- RESID 62 (N): -1.624 ----- -0.469 -1.908 -0.397 -0.288 RESID 63 (S): -0.777 ----- -1.547 0.750 -0.325 -0.617 RESID 64 (E): 1.733 ----- ----- 1.228 -4.411 0.794 RESID 65 (P): ----- ----- -0.102 ----- ----- ----- RESID 66 (R): 0.837 ----- -0.279 0.454 -1.841 -0.558 RESID 67 (F): 2.203 ----- -0.708 0.108 -0.880 0.244 RESID 68 (L): -2.099 ----- 0.501 -0.713 1.475 -0.271 RESID 69 (R): -0.844 ----- -0.691 0.458 -2.446 -0.508 RESID 70 (A): 1.536 ----- 1.364 -0.730 -3.354 0.294 RESID 71 (I): -2.891 ----- -0.372 -0.804 -1.626 -0.556 RESID 72 (L): -2.000 ----- -0.581 0.778 -1.466 -0.368 RESID 73 (N): -3.528 ----- -1.068 -1.606 -0.923 -0.378 RESID 74 (F): 1.025 ----- 0.514 -0.377 -0.219 -0.472 RESID 75 (T): -5.576 ----- ----- ----- ----- -0.206 RESID 76 (P): ----- ----- -0.283 ----- ----- ----- RESID 77 (M): 5.228 ----- -0.620 -2.580 -2.485 -0.358 RESID 78 (H): 5.004 ----- 0.355 0.365 2.489 0.317 RESID 80 (L): ----- ----- 1.892 ----- ----- ----- RESID 81 (R): -1.166 ----- 1.112 ----- ----- -0.047 RESID 82 (T): 2.460 ----- -0.265 0.379 ----- -0.435 RESID 83 (K): -0.774 ----- 0.028 0.286 -1.317 0.311 RESID 84 (N): -0.690 ----- 1.044 -0.303 -0.880 -0.383 RESID 85 (L): 2.932 ----- -0.054 1.032 -3.831 0.175 RESID 86 (L): 1.568 ----- -0.451 -0.530 0.675 -0.145 RESID 87 (K): -0.148 ----- 1.036 -0.273 0.616 0.801 RESID 88 (V): 3.615 ----- 3.257 0.460 -1.589 -0.519 RESID 89 (K): 2.416 ----- 0.530 -4.095 -0.880 0.098 RESID 90 (D): -0.412 ----- -0.979 0.357 0.773 -0.248 RESID 91 (G): -1.669 ----- -1.424 -0.782 ----- -0.083 RESID 92 (F): -2.155 ----- -0.443 -0.070 1.952 -0.564 RESID 93 (Q): -1.004 ----- -0.485 -0.586 1.266 0.071 RESID 94 (V): 1.729 ----- 1.190 0.202 -0.871 0.463 RESID 95 (D): 1.691 ----- -0.273 -0.196 -1.871 -0.183 RESID 96 (N): 2.887 ----- 1.320 -0.464 0.346 -0.178 RESID 97 (S): 1.797 ----- 1.688 1.234 -1.399 -0.088 RESID 98 (T): -2.114 ----- 0.286 -1.428 -0.156 -0.191 RESID 99 (D): -0.886 ----- -0.826 -1.373 0.987 0.182 RESID 100 (N): 0.291 ----- 0.268 -1.688 -1.157 -0.095 RESID 101 (G): 5.700 ----- -0.988 0.042 ----- -0.187 RESID 102 (N): 2.449 ----- -0.806 -0.567 2.179 0.385 RESID 103 (G): 2.057 ----- 0.742 1.647 ----- 0.153 RESID 104 (G): 0.846 ----- 0.279 0.305 ----- -0.048 RESID 105 (N): 0.059 ----- -1.237 -1.010 -4.013 -0.587 RESID 106 (L): -0.138 ----- 0.483 -0.305 -1.337 0.262 RESID 107 (Y): -2.535 ----- 0.064 -1.171 0.373 0.091 RESID 108 (V): -1.680 ----- 2.038 -0.606 -1.146 0.265 RESID 109 (Y): 1.994 ----- ----- 0.960 -1.378 0.926 RESID 110 (P): ----- ----- -1.010 ----- ----- ----- RESID 111 (N): -1.777 ----- 0.144 -1.099 -1.534 -0.422 RESID 112 (A): 1.772 ----- 1.453 0.231 -0.894 0.127 RESID 113 (T): -0.122 ----- -0.469 0.153 -0.521 0.199 RESID 114 (T): 0.614 ----- -1.591 -3.624 -0.024 -0.144 RESID 115 (G): 5.289 ----- -0.650 -2.104 ----- 0.460 RESID 116 (S): -1.079 ----- -0.566 0.347 -0.551 -0.117 RESID 117 (A): 0.169 ----- -1.217 -0.405 -0.862 0.505 RESID 118 (D): -1.453 ----- -1.074 -1.353 -0.361 -0.242 RESID 119 (S): 1.511 ----- -0.363 -0.724 1.379 0.356 RESID 120 (V): -0.690 ----- -0.617 -1.686 -0.891 0.024 RESID 121 (R): 4.348 ----- 0.181 2.338 -1.173 0.733 RESID 122 (C): -2.891 ----- 0.926 -2.490 18.551 0.051 RESID 123 (R): -5.185 ----- 0.863 -0.183 -1.753 0.431 RESID 124 (L): 4.259 ----- -0.779 ----- ----- 0.873 RESID 125 (R): -0.644 ----- 0.973 -0.522 -1.434 -0.028 RESID 126 (M): -20.487 ----- 0.809 -0.562 -1.585 -0.008 RESID 127 (C): -0.223 ----- ----- -3.680 19.885 -0.275 RESID 128 (P): ----- ----- -0.890 ----- ----- ----- RESID 129 (W): 0.481 ----- -0.964 0.431 -0.642 -0.406 RESID 130 (T): -0.035 ----- -1.458 -1.066 -1.296 0.246 RESID 131 (S): 5.376 ----- 0.186 0.431 -0.587 0.135 RESID 132 (N): 2.346 ----- -0.411 0.134 -0.767 1.249 RESID 133 (S): -2.455 ----- -0.783 -0.177 -0.541 0.020 RESID 134 (K): -0.097 ----- -0.101 -1.089 -1.318 -0.197 RESID 135 (M): 2.591 ----- -0.622 -0.194 0.067 -0.139 RESID 136 (T): 1.975 ----- 0.524 0.068 -0.648 0.191 RESID 137 (A): 2.814 ----- -0.927 -0.148 -1.488 0.197 RESID 138 (P): ----- ----- -0.628 ----- ----- ----- RESID 139 (D): 0.545 ----- -2.050 -0.464 -0.700 -0.730 RESID 140 (E): -1.204 ----- 0.495 -0.684 -1.157 -0.138 RESID 141 (E): 0.725 ----- -0.824 -0.705 -0.872 -0.347 RESID 142 (M): 2.626 ----- -0.245 -0.002 0.519 -0.989 RESID 143 (L): -1.497 ----- 2.131 0.158 -1.303 0.147 RESID 144 (R): 2.968 ----- 1.758 -0.423 -1.324 -0.377 RESID 145 (K): 0.855 ----- 0.640 -0.501 -0.464 -0.150 RESID 146 (M): -0.672 ----- -0.551 -0.611 0.243 -0.429 RESID 147 (S): 3.168 ----- -0.967 0.649 -1.073 -0.368 RESID 148 (E): -3.703 ----- 1.781 0.408 0.185 0.821 RESID 149 (V): -2.860 ----- -1.105 -1.015 ----- -0.287 RESID 150 (L): -1.032 ----- -0.118 -0.418 -1.940 -0.799 RESID 151 (N): -2.228 ----- 1.192 -0.234 -0.273 -0.239 RESID 152 (L): -0.367 ----- ----- 0.528 -1.835 -0.434 RESID 153 (P): ----- ----- 2.148 ----- ----- ----- RESID 154 (N): 2.277 ----- 1.635 -0.887 -1.475 0.254 RESID 155 (Y): -1.722 ----- -0.383 -2.631 -1.135 -0.409 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 141 Average Difference: -0.188 +/- 3.342 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: 1.071 ppm Count: 143 Average Difference: 0.052 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 136 Average Difference: 0.466 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 3.732 ppm Count: 127 Average Difference: 0.242 +/- 3.738 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 141 Average Difference: 0.038 +/- 0.467 ppm