USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 CYS SG : rot 161:sc= -3.02! USER MOD Set 1.2: A 29 CYS SG : rot -54:sc= -8.14! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.18 X(o=-18,f=-18!) USER MOD Set 1.4: A 39 CYS SG : rot -164:sc= -1.56! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc=-0.00997 X(o=-0.01,f=-0.15) USER MOD Single : A 25 GLN :FLIP amide:sc= -1.77 F(o=-2.5,f=-1.8) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.0221 X(o=-0.022,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 76.383 13.598 15.846 1.00 0.00 N ATOM 93 CA LYS A 8 75.567 13.880 14.677 1.00 0.00 C ATOM 94 C LYS A 8 74.285 13.049 14.743 1.00 0.00 C ATOM 95 O LYS A 8 74.144 12.186 15.607 1.00 0.00 O ATOM 96 CB LYS A 8 76.375 13.664 13.395 1.00 0.00 C ATOM 97 CG LYS A 8 77.211 14.900 13.059 1.00 0.00 C ATOM 98 CD LYS A 8 78.700 14.554 12.994 1.00 0.00 C ATOM 99 CE LYS A 8 79.539 15.603 13.726 1.00 0.00 C ATOM 100 NZ LYS A 8 80.901 15.085 13.986 1.00 0.00 N ATOM 0 HA LYS A 8 75.268 14.928 14.665 1.00 0.00 H new ATOM 0 HB2 LYS A 8 77.029 12.800 13.514 1.00 0.00 H new ATOM 0 HB3 LYS A 8 75.700 13.442 12.569 1.00 0.00 H new ATOM 0 HG2 LYS A 8 76.888 15.313 12.103 1.00 0.00 H new ATOM 0 HG3 LYS A 8 77.046 15.671 13.812 1.00 0.00 H new ATOM 0 HD2 LYS A 8 78.869 13.573 13.439 1.00 0.00 H new ATOM 0 HD3 LYS A 8 79.017 14.491 11.953 1.00 0.00 H new ATOM 0 HE2 LYS A 8 79.597 16.513 13.129 1.00 0.00 H new ATOM 0 HE3 LYS A 8 79.059 15.870 14.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 81.458 15.808 14.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 80.841 14.229 14.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 81.362 14.853 13.083 1.00 0.00 H new ATOM 114 N GLN A 9 73.381 13.339 13.818 1.00 0.00 N ATOM 115 CA GLN A 9 72.114 12.630 13.761 1.00 0.00 C ATOM 116 C GLN A 9 71.273 13.139 12.589 1.00 0.00 C ATOM 117 O GLN A 9 71.421 14.285 12.166 1.00 0.00 O ATOM 118 CB GLN A 9 71.352 12.761 15.081 1.00 0.00 C ATOM 119 CG GLN A 9 70.934 14.211 15.332 1.00 0.00 C ATOM 120 CD GLN A 9 70.156 14.339 16.643 1.00 0.00 C ATOM 121 OE1 GLN A 9 68.941 14.450 16.665 1.00 0.00 O ATOM 122 NE2 GLN A 9 70.921 14.317 17.730 1.00 0.00 N ATOM 0 H GLN A 9 73.501 14.055 13.102 1.00 0.00 H new ATOM 0 HA GLN A 9 72.319 11.571 13.602 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.469 12.123 15.060 1.00 0.00 H new ATOM 0 HB3 GLN A 9 71.978 12.412 15.902 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.818 14.847 15.366 1.00 0.00 H new ATOM 0 HG3 GLN A 9 70.319 14.564 14.504 1.00 0.00 H new ATOM 0 HE21 GLN A 9 71.933 14.221 17.640 1.00 0.00 H new ATOM 0 HE22 GLN A 9 70.496 14.396 18.654 1.00 0.00 H new ATOM 131 N ASP A 10 70.408 12.264 12.099 1.00 0.00 N ATOM 132 CA ASP A 10 69.543 12.612 10.984 1.00 0.00 C ATOM 133 C ASP A 10 68.585 11.451 10.706 1.00 0.00 C ATOM 134 O ASP A 10 68.892 10.301 11.014 1.00 0.00 O ATOM 135 CB ASP A 10 70.356 12.866 9.714 1.00 0.00 C ATOM 136 CG ASP A 10 70.314 14.306 9.197 1.00 0.00 C ATOM 137 OD1 ASP A 10 70.636 15.207 10.000 1.00 0.00 O ATOM 138 OD2 ASP A 10 69.962 14.472 8.009 1.00 0.00 O ATOM 0 H ASP A 10 70.287 11.315 12.453 1.00 0.00 H new ATOM 0 HA ASP A 10 68.998 13.517 11.251 1.00 0.00 H new ATOM 0 HB2 ASP A 10 71.394 12.594 9.905 1.00 0.00 H new ATOM 0 HB3 ASP A 10 69.992 12.203 8.929 1.00 0.00 H new ATOM 143 N ARG A 11 67.443 11.793 10.128 1.00 0.00 N ATOM 144 CA ARG A 11 66.438 10.794 9.806 1.00 0.00 C ATOM 145 C ARG A 11 65.201 11.462 9.200 1.00 0.00 C ATOM 146 O ARG A 11 65.045 12.679 9.282 1.00 0.00 O ATOM 147 CB ARG A 11 66.026 10.006 11.051 1.00 0.00 C ATOM 148 CG ARG A 11 65.631 8.573 10.687 1.00 0.00 C ATOM 149 CD ARG A 11 64.230 8.243 11.203 1.00 0.00 C ATOM 150 NE ARG A 11 63.534 7.354 10.245 1.00 0.00 N ATOM 151 CZ ARG A 11 62.204 7.194 10.199 1.00 0.00 C ATOM 152 NH1 ARG A 11 61.419 7.860 11.056 1.00 0.00 N ATOM 153 NH2 ARG A 11 61.660 6.367 9.296 1.00 0.00 N ATOM 0 H ARG A 11 67.191 12.748 9.874 1.00 0.00 H new ATOM 0 HA ARG A 11 66.874 10.105 9.083 1.00 0.00 H new ATOM 0 HB2 ARG A 11 66.850 9.990 11.765 1.00 0.00 H new ATOM 0 HB3 ARG A 11 65.190 10.504 11.541 1.00 0.00 H new ATOM 0 HG2 ARG A 11 65.663 8.447 9.605 1.00 0.00 H new ATOM 0 HG3 ARG A 11 66.352 7.874 11.111 1.00 0.00 H new ATOM 0 HD2 ARG A 11 64.297 7.760 12.178 1.00 0.00 H new ATOM 0 HD3 ARG A 11 63.659 9.161 11.341 1.00 0.00 H new ATOM 0 HE ARG A 11 64.102 6.831 9.579 1.00 0.00 H new ATOM 0 HH11 ARG A 11 61.833 8.489 11.744 1.00 0.00 H new ATOM 0 HH12 ARG A 11 60.407 7.738 11.021 1.00 0.00 H new ATOM 0 HH21 ARG A 11 62.258 5.859 8.644 1.00 0.00 H new ATOM 0 HH22 ARG A 11 60.648 6.245 9.261 1.00 0.00 H new ATOM 167 N GLN A 12 64.353 10.634 8.606 1.00 0.00 N ATOM 168 CA GLN A 12 63.136 11.129 7.987 1.00 0.00 C ATOM 169 C GLN A 12 62.044 10.058 8.033 1.00 0.00 C ATOM 170 O GLN A 12 62.335 8.878 8.222 1.00 0.00 O ATOM 171 CB GLN A 12 63.397 11.584 6.550 1.00 0.00 C ATOM 172 CG GLN A 12 63.483 13.110 6.466 1.00 0.00 C ATOM 173 CD GLN A 12 63.868 13.560 5.054 1.00 0.00 C ATOM 174 OE1 GLN A 12 64.798 13.057 4.446 1.00 0.00 O ATOM 175 NE2 GLN A 12 63.101 14.532 4.570 1.00 0.00 N ATOM 0 H GLN A 12 64.485 9.625 8.541 1.00 0.00 H new ATOM 0 HA GLN A 12 62.792 11.996 8.551 1.00 0.00 H new ATOM 0 HB2 GLN A 12 64.326 11.143 6.188 1.00 0.00 H new ATOM 0 HB3 GLN A 12 62.599 11.225 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 12 62.524 13.548 6.742 1.00 0.00 H new ATOM 0 HG3 GLN A 12 64.219 13.476 7.182 1.00 0.00 H new ATOM 0 HE21 GLN A 12 62.338 14.908 5.133 1.00 0.00 H new ATOM 0 HE22 GLN A 12 63.275 14.902 3.635 1.00 0.00 H new ATOM 184 N GLY A 13 60.810 10.508 7.857 1.00 0.00 N ATOM 185 CA GLY A 13 59.674 9.603 7.876 1.00 0.00 C ATOM 186 C GLY A 13 58.356 10.375 7.793 1.00 0.00 C ATOM 187 O GLY A 13 58.357 11.596 7.648 1.00 0.00 O ATOM 0 H GLY A 13 60.572 11.488 7.701 1.00 0.00 H new ATOM 0 HA2 GLY A 13 59.745 8.907 7.040 1.00 0.00 H new ATOM 0 HA3 GLY A 13 59.694 9.008 8.789 1.00 0.00 H new ATOM 191 N GLY A 14 57.264 9.631 7.887 1.00 0.00 N ATOM 192 CA GLY A 14 55.942 10.231 7.824 1.00 0.00 C ATOM 193 C GLY A 14 54.996 9.580 8.836 1.00 0.00 C ATOM 194 O GLY A 14 55.430 8.812 9.692 1.00 0.00 O ATOM 0 H GLY A 14 57.267 8.618 8.006 1.00 0.00 H new ATOM 0 HA2 GLY A 14 56.014 11.300 8.024 1.00 0.00 H new ATOM 0 HA3 GLY A 14 55.536 10.121 6.818 1.00 0.00 H new ATOM 198 N GLU A 15 53.720 9.911 8.703 1.00 0.00 N ATOM 199 CA GLU A 15 52.709 9.369 9.594 1.00 0.00 C ATOM 200 C GLU A 15 51.372 10.081 9.377 1.00 0.00 C ATOM 201 O GLU A 15 51.319 11.123 8.725 1.00 0.00 O ATOM 202 CB GLU A 15 53.153 9.471 11.054 1.00 0.00 C ATOM 203 CG GLU A 15 53.160 8.095 11.723 1.00 0.00 C ATOM 204 CD GLU A 15 53.122 8.227 13.247 1.00 0.00 C ATOM 205 OE1 GLU A 15 53.987 8.960 13.775 1.00 0.00 O ATOM 206 OE2 GLU A 15 52.231 7.591 13.851 1.00 0.00 O ATOM 0 H GLU A 15 53.363 10.548 7.991 1.00 0.00 H new ATOM 0 HA GLU A 15 52.578 8.312 9.361 1.00 0.00 H new ATOM 0 HB2 GLU A 15 54.150 9.909 11.105 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.483 10.139 11.596 1.00 0.00 H new ATOM 0 HG2 GLU A 15 52.301 7.517 11.383 1.00 0.00 H new ATOM 0 HG3 GLU A 15 54.053 7.546 11.424 1.00 0.00 H new ATOM 332 N ASP A 22 48.344 20.181 10.928 1.00 0.00 N ATOM 333 CA ASP A 22 47.983 21.002 12.071 1.00 0.00 C ATOM 334 C ASP A 22 47.246 22.251 11.582 1.00 0.00 C ATOM 335 O ASP A 22 47.479 22.716 10.468 1.00 0.00 O ATOM 336 CB ASP A 22 49.226 21.456 12.838 1.00 0.00 C ATOM 337 CG ASP A 22 49.167 21.237 14.352 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.520 20.247 14.758 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.769 22.065 15.068 1.00 0.00 O ATOM 0 HA ASP A 22 47.352 20.405 12.730 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.092 20.926 12.443 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.386 22.517 12.645 1.00 0.00 H new ATOM 344 N ARG A 23 46.375 22.759 12.442 1.00 0.00 N ATOM 345 CA ARG A 23 45.603 23.946 12.112 1.00 0.00 C ATOM 346 C ARG A 23 46.511 25.176 12.081 1.00 0.00 C ATOM 347 O ARG A 23 46.047 26.288 11.829 1.00 0.00 O ATOM 348 CB ARG A 23 44.481 24.172 13.127 1.00 0.00 C ATOM 349 CG ARG A 23 43.506 22.994 13.139 1.00 0.00 C ATOM 350 CD ARG A 23 42.710 22.927 11.833 1.00 0.00 C ATOM 351 NE ARG A 23 41.383 23.556 12.016 1.00 0.00 N ATOM 352 CZ ARG A 23 40.503 23.754 11.026 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.803 23.375 9.777 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.322 24.332 11.284 1.00 0.00 N ATOM 0 H ARG A 23 46.187 22.371 13.366 1.00 0.00 H new ATOM 0 HA ARG A 23 45.160 23.793 11.128 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.907 24.306 14.121 1.00 0.00 H new ATOM 0 HB3 ARG A 23 43.945 25.089 12.884 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.056 22.064 13.282 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.822 23.092 13.982 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.256 23.435 11.038 1.00 0.00 H new ATOM 0 HD3 ARG A 23 42.590 21.889 11.524 1.00 0.00 H new ATOM 0 HE ARG A 23 41.122 23.858 12.955 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.702 22.935 9.579 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.133 23.526 9.023 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.093 24.621 12.235 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.652 24.483 10.530 1.00 0.00 H new ATOM 368 N ASP A 24 47.788 24.938 12.342 1.00 0.00 N ATOM 369 CA ASP A 24 48.764 26.014 12.347 1.00 0.00 C ATOM 370 C ASP A 24 50.018 25.562 11.596 1.00 0.00 C ATOM 371 O ASP A 24 51.103 26.102 11.810 1.00 0.00 O ATOM 372 CB ASP A 24 49.174 26.379 13.775 1.00 0.00 C ATOM 373 CG ASP A 24 49.494 27.858 13.998 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.978 28.676 13.205 1.00 0.00 O ATOM 375 OD2 ASP A 24 50.249 28.138 14.955 1.00 0.00 O ATOM 0 H ASP A 24 48.169 24.015 12.552 1.00 0.00 H new ATOM 0 HA ASP A 24 48.311 26.883 11.869 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.370 26.091 14.453 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.049 25.788 14.048 1.00 0.00 H new ATOM 380 N GLN A 25 49.829 24.576 10.732 1.00 0.00 N ATOM 381 CA GLN A 25 50.932 24.046 9.948 1.00 0.00 C ATOM 382 C GLN A 25 50.638 24.190 8.453 1.00 0.00 C ATOM 383 O GLN A 25 49.503 24.000 8.019 1.00 0.00 O ATOM 384 CB GLN A 25 51.211 22.587 10.313 1.00 0.00 C ATOM 385 CG GLN A 25 52.518 22.459 11.098 1.00 0.00 C ATOM 386 CD GLN A 25 52.246 22.315 12.597 1.00 0.00 C ATOM 387 OE1 GLN A 25 51.837 23.437 13.182 1.00 0.00 O flip ATOM 388 NE2 GLN A 25 52.398 21.256 13.183 1.00 0.00 N flip ATOM 0 H GLN A 25 48.929 24.130 10.557 1.00 0.00 H new ATOM 0 HA GLN A 25 51.827 24.623 10.180 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.386 22.193 10.906 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.267 21.986 9.406 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.077 21.594 10.742 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.140 23.336 10.920 1.00 0.00 H new ATOM 0 HE21 GLN A 25 52.715 20.432 12.673 1.00 0.00 H new ATOM 0 HE22 GLN A 25 52.208 21.195 14.183 1.00 0.00 H new ATOM 397 N CYS A 26 51.681 24.526 7.709 1.00 0.00 N ATOM 398 CA CYS A 26 51.549 24.699 6.271 1.00 0.00 C ATOM 399 C CYS A 26 51.387 23.316 5.635 1.00 0.00 C ATOM 400 O CYS A 26 52.143 22.396 5.942 1.00 0.00 O ATOM 401 CB CYS A 26 52.737 25.463 5.682 1.00 0.00 C ATOM 402 SG CYS A 26 52.450 25.791 3.905 1.00 0.00 S ATOM 0 H CYS A 26 52.621 24.683 8.074 1.00 0.00 H new ATOM 0 HA CYS A 26 50.669 25.304 6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.876 26.403 6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.652 24.885 5.811 1.00 0.00 H new ATOM 0 HG CYS A 26 53.228 26.755 3.511 1.00 0.00 H new ATOM 407 N ALA A 27 50.398 23.216 4.759 1.00 0.00 N ATOM 408 CA ALA A 27 50.127 21.962 4.076 1.00 0.00 C ATOM 409 C ALA A 27 50.827 21.966 2.715 1.00 0.00 C ATOM 410 O ALA A 27 50.381 21.300 1.783 1.00 0.00 O ATOM 411 CB ALA A 27 48.616 21.763 3.954 1.00 0.00 C ATOM 0 H ALA A 27 49.775 23.983 4.506 1.00 0.00 H new ATOM 0 HA ALA A 27 50.521 21.121 4.647 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.413 20.823 3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.171 21.738 4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.185 22.587 3.384 1.00 0.00 H new ATOM 417 N TYR A 28 51.911 22.725 2.645 1.00 0.00 N ATOM 418 CA TYR A 28 52.676 22.825 1.414 1.00 0.00 C ATOM 419 C TYR A 28 54.155 22.521 1.660 1.00 0.00 C ATOM 420 O TYR A 28 54.729 21.647 1.013 1.00 0.00 O ATOM 421 CB TYR A 28 52.537 24.275 0.947 1.00 0.00 C ATOM 422 CG TYR A 28 53.066 24.528 -0.467 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.426 24.566 -0.698 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.183 24.717 -1.510 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.923 24.804 -2.028 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.680 24.955 -2.840 1.00 0.00 C ATOM 427 CZ TYR A 28 54.026 24.987 -3.034 1.00 0.00 C ATOM 428 OH TYR A 28 54.495 25.211 -4.290 1.00 0.00 O ATOM 0 H TYR A 28 52.277 23.276 3.421 1.00 0.00 H new ATOM 0 HA TYR A 28 52.309 22.111 0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.485 24.559 0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.069 24.923 1.644 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.117 24.417 0.118 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.119 24.686 -1.329 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.985 24.837 -2.223 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.999 25.105 -3.665 1.00 0.00 H new ATOM 0 HH TYR A 28 53.741 25.322 -4.906 1.00 0.00 H new ATOM 438 N CYS A 29 54.729 23.258 2.600 1.00 0.00 N ATOM 439 CA CYS A 29 56.130 23.077 2.940 1.00 0.00 C ATOM 440 C CYS A 29 56.208 22.319 4.267 1.00 0.00 C ATOM 441 O CYS A 29 57.226 21.701 4.574 1.00 0.00 O ATOM 442 CB CYS A 29 56.873 24.413 3.003 1.00 0.00 C ATOM 443 SG CYS A 29 56.117 25.493 4.272 1.00 0.00 S ATOM 0 H CYS A 29 54.250 23.981 3.136 1.00 0.00 H new ATOM 0 HA CYS A 29 56.624 22.497 2.161 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.924 24.243 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.839 24.903 2.030 1.00 0.00 H new ATOM 0 HG CYS A 29 54.842 25.604 4.044 1.00 0.00 H new ATOM 448 N LYS A 30 55.119 22.391 5.019 1.00 0.00 N ATOM 449 CA LYS A 30 55.052 21.719 6.305 1.00 0.00 C ATOM 450 C LYS A 30 55.673 22.615 7.377 1.00 0.00 C ATOM 451 O LYS A 30 56.132 22.128 8.408 1.00 0.00 O ATOM 452 CB LYS A 30 55.688 20.331 6.218 1.00 0.00 C ATOM 453 CG LYS A 30 55.163 19.561 5.005 1.00 0.00 C ATOM 454 CD LYS A 30 53.807 18.920 5.308 1.00 0.00 C ATOM 455 CE LYS A 30 52.928 18.877 4.056 1.00 0.00 C ATOM 456 NZ LYS A 30 52.249 17.567 3.944 1.00 0.00 N ATOM 0 H LYS A 30 54.276 22.905 4.762 1.00 0.00 H new ATOM 0 HA LYS A 30 54.014 21.550 6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.772 20.427 6.151 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.474 19.771 7.129 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.068 20.236 4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 55.879 18.789 4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 30 53.955 17.909 5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 30 53.302 19.484 6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.187 19.675 4.097 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.538 19.054 3.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.657 17.555 3.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.961 16.811 3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 51.652 17.413 4.781 1.00 0.00 H new ATOM 470 N GLU A 31 55.668 23.910 7.096 1.00 0.00 N ATOM 471 CA GLU A 31 56.226 24.880 8.024 1.00 0.00 C ATOM 472 C GLU A 31 55.156 25.344 9.014 1.00 0.00 C ATOM 473 O GLU A 31 54.125 25.882 8.613 1.00 0.00 O ATOM 474 CB GLU A 31 56.834 26.068 7.277 1.00 0.00 C ATOM 475 CG GLU A 31 58.109 25.656 6.537 1.00 0.00 C ATOM 476 CD GLU A 31 58.533 26.732 5.536 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.619 27.904 5.964 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.761 26.359 4.364 1.00 0.00 O ATOM 0 H GLU A 31 55.286 24.310 6.239 1.00 0.00 H new ATOM 0 HA GLU A 31 57.027 24.398 8.584 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.109 26.465 6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.061 26.868 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.911 25.485 7.255 1.00 0.00 H new ATOM 0 HG3 GLU A 31 57.943 24.714 6.015 1.00 0.00 H new ATOM 485 N LYS A 32 55.437 25.119 10.290 1.00 0.00 N ATOM 486 CA LYS A 32 54.511 25.508 11.340 1.00 0.00 C ATOM 487 C LYS A 32 54.627 27.014 11.585 1.00 0.00 C ATOM 488 O LYS A 32 55.688 27.503 11.971 1.00 0.00 O ATOM 489 CB LYS A 32 54.737 24.661 12.594 1.00 0.00 C ATOM 490 CG LYS A 32 56.073 25.009 13.256 1.00 0.00 C ATOM 491 CD LYS A 32 56.662 23.791 13.973 1.00 0.00 C ATOM 492 CE LYS A 32 56.724 24.023 15.484 1.00 0.00 C ATOM 493 NZ LYS A 32 58.053 24.546 15.874 1.00 0.00 N ATOM 0 H LYS A 32 56.293 24.672 10.620 1.00 0.00 H new ATOM 0 HA LYS A 32 53.483 25.314 11.033 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.923 24.825 13.300 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.722 23.603 12.331 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.775 25.367 12.502 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.930 25.821 13.969 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.055 22.911 13.761 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.662 23.588 13.591 1.00 0.00 H new ATOM 0 HE2 LYS A 32 55.948 24.728 15.782 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.526 23.089 16.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.078 24.698 16.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 58.788 23.860 15.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.228 25.448 15.387 1.00 0.00 H new ATOM 507 N GLY A 33 53.522 27.706 11.350 1.00 0.00 N ATOM 508 CA GLY A 33 53.487 29.146 11.541 1.00 0.00 C ATOM 509 C GLY A 33 52.552 29.810 10.528 1.00 0.00 C ATOM 510 O GLY A 33 51.595 30.482 10.911 1.00 0.00 O ATOM 0 H GLY A 33 52.645 27.297 11.029 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.154 29.374 12.553 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.492 29.555 11.437 1.00 0.00 H new ATOM 514 N HIS A 34 52.861 29.599 9.257 1.00 0.00 N ATOM 515 CA HIS A 34 52.059 30.170 8.188 1.00 0.00 C ATOM 516 C HIS A 34 51.169 29.084 7.580 1.00 0.00 C ATOM 517 O HIS A 34 51.368 27.897 7.835 1.00 0.00 O ATOM 518 CB HIS A 34 52.949 30.856 7.150 1.00 0.00 C ATOM 519 CG HIS A 34 53.753 29.901 6.301 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.056 29.544 6.604 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.427 29.231 5.158 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.484 28.699 5.677 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.473 28.507 4.782 1.00 0.00 N ATOM 0 H HIS A 34 53.655 29.041 8.943 1.00 0.00 H new ATOM 0 HA HIS A 34 51.406 30.944 8.591 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.324 31.467 6.498 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.632 31.533 7.663 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.595 29.875 7.404 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.478 29.282 4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.462 28.242 5.637 1.00 0.00 H new ATOM 531 N TRP A 35 50.206 29.530 6.787 1.00 0.00 N ATOM 532 CA TRP A 35 49.283 28.611 6.141 1.00 0.00 C ATOM 533 C TRP A 35 49.715 28.457 4.681 1.00 0.00 C ATOM 534 O TRP A 35 50.422 29.310 4.145 1.00 0.00 O ATOM 535 CB TRP A 35 47.838 29.090 6.289 1.00 0.00 C ATOM 536 CG TRP A 35 47.125 28.544 7.529 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.546 28.573 8.802 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.844 27.882 7.562 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.632 27.981 9.649 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.564 27.548 8.872 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.951 27.577 6.521 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.391 26.890 9.261 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.782 26.919 6.927 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.486 26.575 8.240 1.00 0.00 C ATOM 0 H TRP A 35 50.045 30.515 6.577 1.00 0.00 H new ATOM 0 HA TRP A 35 49.315 27.632 6.620 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.829 30.179 6.328 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.277 28.798 5.402 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.482 29.005 9.123 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.723 27.880 10.660 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.150 27.830 5.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.195 26.639 10.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.061 26.661 6.166 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.562 26.067 8.472 1.00 0.00 H new ATOM 555 N ALA A 36 49.272 27.364 4.078 1.00 0.00 N ATOM 556 CA ALA A 36 49.603 27.088 2.691 1.00 0.00 C ATOM 557 C ALA A 36 49.099 28.235 1.812 1.00 0.00 C ATOM 558 O ALA A 36 49.717 28.563 0.800 1.00 0.00 O ATOM 559 CB ALA A 36 49.010 25.737 2.283 1.00 0.00 C ATOM 0 H ALA A 36 48.686 26.659 4.525 1.00 0.00 H new ATOM 0 HA ALA A 36 50.683 27.023 2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.258 25.530 1.242 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.422 24.952 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.927 25.765 2.399 1.00 0.00 H new ATOM 565 N LYS A 37 47.984 28.813 2.231 1.00 0.00 N ATOM 566 CA LYS A 37 47.391 29.916 1.496 1.00 0.00 C ATOM 567 C LYS A 37 48.333 31.121 1.543 1.00 0.00 C ATOM 568 O LYS A 37 48.116 32.111 0.846 1.00 0.00 O ATOM 569 CB LYS A 37 45.984 30.215 2.020 1.00 0.00 C ATOM 570 CG LYS A 37 44.918 29.598 1.112 1.00 0.00 C ATOM 571 CD LYS A 37 44.497 28.218 1.621 1.00 0.00 C ATOM 572 CE LYS A 37 44.874 27.126 0.617 1.00 0.00 C ATOM 573 NZ LYS A 37 43.656 26.510 0.042 1.00 0.00 N ATOM 0 H LYS A 37 47.475 28.538 3.071 1.00 0.00 H new ATOM 0 HA LYS A 37 47.266 29.650 0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.877 29.822 3.031 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.836 31.293 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.049 30.254 1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.305 29.513 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.977 28.018 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 37 43.421 28.203 1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 37 45.485 27.551 -0.179 1.00 0.00 H new ATOM 0 HE3 LYS A 37 45.477 26.363 1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 43.928 25.771 -0.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.088 26.088 0.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 43.095 27.238 -0.445 1.00 0.00 H new ATOM 587 N ASP A 38 49.359 30.996 2.370 1.00 0.00 N ATOM 588 CA ASP A 38 50.336 32.061 2.518 1.00 0.00 C ATOM 589 C ASP A 38 51.743 31.461 2.521 1.00 0.00 C ATOM 590 O ASP A 38 52.647 31.991 3.167 1.00 0.00 O ATOM 591 CB ASP A 38 50.139 32.811 3.837 1.00 0.00 C ATOM 592 CG ASP A 38 50.064 34.334 3.709 1.00 0.00 C ATOM 593 OD1 ASP A 38 49.187 34.798 2.949 1.00 0.00 O ATOM 594 OD2 ASP A 38 50.887 35.000 4.375 1.00 0.00 O ATOM 0 H ASP A 38 49.536 30.173 2.945 1.00 0.00 H new ATOM 0 HA ASP A 38 50.207 32.754 1.687 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.222 32.455 4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.960 32.558 4.508 1.00 0.00 H new ATOM 599 N CYS A 39 51.885 30.362 1.794 1.00 0.00 N ATOM 600 CA CYS A 39 53.167 29.684 1.705 1.00 0.00 C ATOM 601 C CYS A 39 54.098 30.529 0.834 1.00 0.00 C ATOM 602 O CYS A 39 53.703 30.998 -0.232 1.00 0.00 O ATOM 603 CB CYS A 39 53.018 28.260 1.166 1.00 0.00 C ATOM 604 SG CYS A 39 54.611 27.371 1.298 1.00 0.00 S ATOM 0 H CYS A 39 51.133 29.924 1.261 1.00 0.00 H new ATOM 0 HA CYS A 39 53.597 29.582 2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.248 27.729 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.693 28.288 0.126 1.00 0.00 H new ATOM 0 HG CYS A 39 54.575 26.304 0.557 1.00 0.00 H new ATOM 609 N PRO A 40 55.352 30.703 1.334 1.00 0.00 N ATOM 610 CA PRO A 40 56.343 31.484 0.612 1.00 0.00 C ATOM 611 C PRO A 40 56.891 30.703 -0.584 1.00 0.00 C ATOM 612 O PRO A 40 57.781 31.181 -1.286 1.00 0.00 O ATOM 613 CB PRO A 40 57.409 31.815 1.643 1.00 0.00 C ATOM 614 CG PRO A 40 57.213 30.824 2.779 1.00 0.00 C ATOM 615 CD PRO A 40 55.856 30.164 2.592 1.00 0.00 C ATOM 0 HA PRO A 40 55.928 32.395 0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.407 31.726 1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.305 32.841 1.997 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.006 30.076 2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.261 31.333 3.742 1.00 0.00 H new ATOM 0 HD2 PRO A 40 55.946 29.079 2.550 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.185 30.396 3.419 1.00 0.00 H new ATOM 623 N LYS A 41 56.336 29.516 -0.780 1.00 0.00 N ATOM 624 CA LYS A 41 56.758 28.664 -1.879 1.00 0.00 C ATOM 625 C LYS A 41 55.683 28.675 -2.968 1.00 0.00 C ATOM 626 O LYS A 41 55.958 28.343 -4.121 1.00 0.00 O ATOM 627 CB LYS A 41 57.104 27.264 -1.371 1.00 0.00 C ATOM 628 CG LYS A 41 58.547 27.206 -0.862 1.00 0.00 C ATOM 629 CD LYS A 41 58.708 26.126 0.208 1.00 0.00 C ATOM 630 CE LYS A 41 59.532 24.950 -0.321 1.00 0.00 C ATOM 631 NZ LYS A 41 60.228 24.263 0.791 1.00 0.00 N ATOM 0 H LYS A 41 55.597 29.124 -0.196 1.00 0.00 H new ATOM 0 HA LYS A 41 57.673 29.049 -2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.420 26.985 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.968 26.538 -2.173 1.00 0.00 H new ATOM 0 HG2 LYS A 41 59.222 27.002 -1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.831 28.175 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 41 59.194 26.549 1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.726 25.774 0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.881 24.247 -0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 41 60.261 25.307 -1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 60.783 23.468 0.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.864 24.933 1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.527 23.905 1.471 1.00 0.00 H new ATOM 667 N PRO A 43 53.390 30.289 -5.630 1.00 0.00 N ATOM 668 CA PRO A 43 53.442 31.449 -6.503 1.00 0.00 C ATOM 669 C PRO A 43 52.104 32.191 -6.510 1.00 0.00 C ATOM 670 O PRO A 43 51.361 32.130 -7.489 1.00 0.00 O ATOM 671 CB PRO A 43 53.822 30.897 -7.868 1.00 0.00 C ATOM 672 CG PRO A 43 53.514 29.409 -7.816 1.00 0.00 C ATOM 673 CD PRO A 43 53.300 29.028 -6.361 1.00 0.00 C ATOM 0 HA PRO A 43 54.167 32.192 -6.172 1.00 0.00 H new ATOM 0 HB2 PRO A 43 53.254 31.386 -8.659 1.00 0.00 H new ATOM 0 HB3 PRO A 43 54.877 31.070 -8.080 1.00 0.00 H new ATOM 0 HG2 PRO A 43 52.625 29.182 -8.405 1.00 0.00 H new ATOM 0 HG3 PRO A 43 54.335 28.834 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 43 52.330 28.554 -6.215 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.055 28.319 -6.022 1.00 0.00 H new ATOM 681 N ARG A 44 51.836 32.872 -5.405 1.00 0.00 N ATOM 682 CA ARG A 44 50.601 33.625 -5.272 1.00 0.00 C ATOM 683 C ARG A 44 50.480 34.652 -6.401 1.00 0.00 C ATOM 684 O ARG A 44 50.873 35.805 -6.239 1.00 0.00 O ATOM 685 CB ARG A 44 50.539 34.348 -3.925 1.00 0.00 C ATOM 686 CG ARG A 44 49.431 33.770 -3.043 1.00 0.00 C ATOM 687 CD ARG A 44 48.294 34.779 -2.860 1.00 0.00 C ATOM 688 NE ARG A 44 48.631 35.731 -1.778 1.00 0.00 N ATOM 689 CZ ARG A 44 48.103 36.957 -1.665 1.00 0.00 C ATOM 690 NH1 ARG A 44 47.211 37.388 -2.566 1.00 0.00 N ATOM 691 NH2 ARG A 44 48.467 37.752 -0.650 1.00 0.00 N ATOM 0 H ARG A 44 52.453 32.918 -4.594 1.00 0.00 H new ATOM 0 HA ARG A 44 49.774 32.918 -5.330 1.00 0.00 H new ATOM 0 HB2 ARG A 44 51.498 34.258 -3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 44 50.362 35.411 -4.087 1.00 0.00 H new ATOM 0 HG2 ARG A 44 49.042 32.856 -3.493 1.00 0.00 H new ATOM 0 HG3 ARG A 44 49.840 33.497 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 44 48.123 35.320 -3.791 1.00 0.00 H new ATOM 0 HD3 ARG A 44 47.368 34.256 -2.620 1.00 0.00 H new ATOM 0 HE ARG A 44 49.308 35.435 -1.074 1.00 0.00 H new ATOM 0 HH11 ARG A 44 46.933 36.783 -3.339 1.00 0.00 H new ATOM 0 HH12 ARG A 44 46.809 38.322 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 44 49.146 37.424 0.037 1.00 0.00 H new ATOM 0 HH22 ARG A 44 48.065 38.686 -0.564 1.00 0.00 H new ATOM 705 N GLY A 45 49.933 34.194 -7.517 1.00 0.00 N ATOM 706 CA GLY A 45 49.755 35.059 -8.672 1.00 0.00 C ATOM 707 C GLY A 45 51.068 35.745 -9.051 1.00 0.00 C ATOM 708 O GLY A 45 52.055 35.653 -8.321 1.00 0.00 O ATOM 0 H GLY A 45 49.607 33.236 -7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 45 49.390 34.474 -9.516 1.00 0.00 H new ATOM 0 HA3 GLY A 45 48.997 35.812 -8.454 1.00 0.00 H new ATOM 712 N PRO A 46 51.040 36.434 -10.222 1.00 0.00 N ATOM 713 CA PRO A 46 49.831 36.492 -11.027 1.00 0.00 C ATOM 714 C PRO A 46 49.596 35.169 -11.759 1.00 0.00 C ATOM 715 O PRO A 46 50.526 34.593 -12.321 1.00 0.00 O ATOM 716 CB PRO A 46 50.043 37.664 -11.971 1.00 0.00 C ATOM 717 CG PRO A 46 51.539 37.928 -11.980 1.00 0.00 C ATOM 718 CD PRO A 46 52.152 37.174 -10.811 1.00 0.00 C ATOM 0 HA PRO A 46 48.933 36.639 -10.427 1.00 0.00 H new ATOM 0 HB2 PRO A 46 49.682 37.429 -12.972 1.00 0.00 H new ATOM 0 HB3 PRO A 46 49.494 38.542 -11.632 1.00 0.00 H new ATOM 0 HG2 PRO A 46 51.979 37.597 -12.921 1.00 0.00 H new ATOM 0 HG3 PRO A 46 51.739 38.996 -11.892 1.00 0.00 H new ATOM 0 HD2 PRO A 46 52.942 36.502 -11.144 1.00 0.00 H new ATOM 0 HD3 PRO A 46 52.599 37.858 -10.089 1.00 0.00 H new ATOM 726 N ARG A 47 48.347 34.727 -11.731 1.00 0.00 N ATOM 727 CA ARG A 47 47.978 33.483 -12.385 1.00 0.00 C ATOM 728 C ARG A 47 46.814 33.717 -13.350 1.00 0.00 C ATOM 729 O ARG A 47 45.668 33.855 -12.924 1.00 0.00 O ATOM 730 CB ARG A 47 47.578 32.420 -11.360 1.00 0.00 C ATOM 731 CG ARG A 47 48.137 31.049 -11.746 1.00 0.00 C ATOM 732 CD ARG A 47 49.619 30.939 -11.384 1.00 0.00 C ATOM 733 NE ARG A 47 50.165 29.652 -11.868 1.00 0.00 N ATOM 734 CZ ARG A 47 51.463 29.432 -12.118 1.00 0.00 C ATOM 735 NH1 ARG A 47 52.357 30.414 -11.933 1.00 0.00 N ATOM 736 NH2 ARG A 47 51.867 28.232 -12.554 1.00 0.00 N ATOM 0 H ARG A 47 47.578 35.208 -11.265 1.00 0.00 H new ATOM 0 HA ARG A 47 48.847 33.128 -12.939 1.00 0.00 H new ATOM 0 HB2 ARG A 47 47.947 32.703 -10.374 1.00 0.00 H new ATOM 0 HB3 ARG A 47 46.492 32.367 -11.290 1.00 0.00 H new ATOM 0 HG2 ARG A 47 47.575 30.267 -11.236 1.00 0.00 H new ATOM 0 HG3 ARG A 47 48.008 30.888 -12.816 1.00 0.00 H new ATOM 0 HD2 ARG A 47 50.172 31.767 -11.827 1.00 0.00 H new ATOM 0 HD3 ARG A 47 49.744 31.013 -10.304 1.00 0.00 H new ATOM 0 HE ARG A 47 49.512 28.883 -12.021 1.00 0.00 H new ATOM 0 HH11 ARG A 47 52.049 31.328 -11.602 1.00 0.00 H new ATOM 0 HH12 ARG A 47 53.345 30.247 -12.123 1.00 0.00 H new ATOM 0 HH21 ARG A 47 51.187 27.485 -12.696 1.00 0.00 H new ATOM 0 HH22 ARG A 47 52.855 28.065 -12.744 1.00 0.00 H new ATOM 750 N GLY A 48 47.148 33.751 -14.632 1.00 0.00 N ATOM 751 CA GLY A 48 46.144 33.965 -15.661 1.00 0.00 C ATOM 752 C GLY A 48 45.744 32.643 -16.318 1.00 0.00 C ATOM 753 O GLY A 48 46.243 31.583 -15.945 1.00 0.00 O ATOM 0 H GLY A 48 48.099 33.634 -14.981 1.00 0.00 H new ATOM 0 HA2 GLY A 48 45.265 34.439 -15.224 1.00 0.00 H new ATOM 0 HA3 GLY A 48 46.532 34.648 -16.417 1.00 0.00 H new ATOM 757 N PRO A 49 44.823 32.753 -17.313 1.00 0.00 N ATOM 758 CA PRO A 49 44.349 31.578 -18.027 1.00 0.00 C ATOM 759 C PRO A 49 45.404 31.074 -19.013 1.00 0.00 C ATOM 760 O PRO A 49 45.941 31.848 -19.804 1.00 0.00 O ATOM 761 CB PRO A 49 43.065 32.024 -18.707 1.00 0.00 C ATOM 762 CG PRO A 49 43.111 33.542 -18.732 1.00 0.00 C ATOM 763 CD PRO A 49 44.209 33.991 -17.782 1.00 0.00 C ATOM 0 HA PRO A 49 44.161 30.731 -17.367 1.00 0.00 H new ATOM 0 HB2 PRO A 49 42.997 31.619 -19.717 1.00 0.00 H new ATOM 0 HB3 PRO A 49 42.191 31.669 -18.161 1.00 0.00 H new ATOM 0 HG2 PRO A 49 43.310 33.901 -19.742 1.00 0.00 H new ATOM 0 HG3 PRO A 49 42.150 33.958 -18.429 1.00 0.00 H new ATOM 0 HD2 PRO A 49 44.936 34.626 -18.289 1.00 0.00 H new ATOM 0 HD3 PRO A 49 43.803 34.570 -16.953 1.00 0.00 H new ATOM 771 N ARG A 50 45.672 29.779 -18.933 1.00 0.00 N ATOM 772 CA ARG A 50 46.653 29.161 -19.809 1.00 0.00 C ATOM 773 C ARG A 50 46.581 27.637 -19.696 1.00 0.00 C ATOM 774 O ARG A 50 47.195 27.047 -18.809 1.00 0.00 O ATOM 775 CB ARG A 50 48.070 29.625 -19.461 1.00 0.00 C ATOM 776 CG ARG A 50 48.773 30.205 -20.690 1.00 0.00 C ATOM 777 CD ARG A 50 49.299 29.091 -21.598 1.00 0.00 C ATOM 778 NE ARG A 50 49.575 29.627 -22.949 1.00 0.00 N ATOM 779 CZ ARG A 50 50.193 28.939 -23.919 1.00 0.00 C ATOM 780 NH1 ARG A 50 50.604 27.685 -23.692 1.00 0.00 N ATOM 781 NH2 ARG A 50 50.402 29.507 -25.114 1.00 0.00 N ATOM 0 H ARG A 50 45.226 29.140 -18.274 1.00 0.00 H new ATOM 0 HA ARG A 50 46.423 29.464 -20.831 1.00 0.00 H new ATOM 0 HB2 ARG A 50 48.027 30.377 -18.673 1.00 0.00 H new ATOM 0 HB3 ARG A 50 48.646 28.786 -19.070 1.00 0.00 H new ATOM 0 HG2 ARG A 50 48.079 30.835 -21.246 1.00 0.00 H new ATOM 0 HG3 ARG A 50 49.599 30.842 -20.374 1.00 0.00 H new ATOM 0 HD2 ARG A 50 50.208 28.664 -21.174 1.00 0.00 H new ATOM 0 HD3 ARG A 50 48.568 28.285 -21.660 1.00 0.00 H new ATOM 0 HE ARG A 50 49.276 30.580 -23.155 1.00 0.00 H new ATOM 0 HH11 ARG A 50 50.447 27.254 -22.781 1.00 0.00 H new ATOM 0 HH12 ARG A 50 51.074 27.161 -24.430 1.00 0.00 H new ATOM 0 HH21 ARG A 50 50.091 30.463 -25.286 1.00 0.00 H new ATOM 0 HH22 ARG A 50 50.872 28.983 -25.852 1.00 0.00 H new ATOM 795 N PRO A 51 45.805 27.028 -20.633 1.00 0.00 N ATOM 796 CA PRO A 51 45.644 25.585 -20.647 1.00 0.00 C ATOM 797 C PRO A 51 46.900 24.898 -21.191 1.00 0.00 C ATOM 798 O PRO A 51 47.603 25.459 -22.030 1.00 0.00 O ATOM 799 CB PRO A 51 44.412 25.334 -21.503 1.00 0.00 C ATOM 800 CG PRO A 51 44.204 26.603 -22.312 1.00 0.00 C ATOM 801 CD PRO A 51 45.063 27.696 -21.698 1.00 0.00 C ATOM 0 HA PRO A 51 45.511 25.167 -19.649 1.00 0.00 H new ATOM 0 HB2 PRO A 51 44.558 24.474 -22.156 1.00 0.00 H new ATOM 0 HB3 PRO A 51 43.542 25.119 -20.883 1.00 0.00 H new ATOM 0 HG2 PRO A 51 44.481 26.441 -23.354 1.00 0.00 H new ATOM 0 HG3 PRO A 51 43.153 26.893 -22.303 1.00 0.00 H new ATOM 0 HD2 PRO A 51 45.736 28.133 -22.436 1.00 0.00 H new ATOM 0 HD3 PRO A 51 44.451 28.508 -21.305 1.00 0.00 H new ATOM 809 N GLN A 52 47.142 23.696 -20.691 1.00 0.00 N ATOM 810 CA GLN A 52 48.299 22.927 -21.116 1.00 0.00 C ATOM 811 C GLN A 52 48.386 21.618 -20.329 1.00 0.00 C ATOM 812 O GLN A 52 49.203 21.490 -19.418 1.00 0.00 O ATOM 813 CB GLN A 52 49.584 23.744 -20.965 1.00 0.00 C ATOM 814 CG GLN A 52 50.136 24.155 -22.332 1.00 0.00 C ATOM 815 CD GLN A 52 51.658 24.300 -22.288 1.00 0.00 C ATOM 816 OE1 GLN A 52 52.403 23.414 -22.675 1.00 0.00 O ATOM 817 NE2 GLN A 52 52.077 25.462 -21.795 1.00 0.00 N ATOM 0 H GLN A 52 46.556 23.235 -19.995 1.00 0.00 H new ATOM 0 HA GLN A 52 48.182 22.685 -22.172 1.00 0.00 H new ATOM 0 HB2 GLN A 52 49.386 24.633 -20.367 1.00 0.00 H new ATOM 0 HB3 GLN A 52 50.331 23.159 -20.428 1.00 0.00 H new ATOM 0 HG2 GLN A 52 49.860 23.410 -23.079 1.00 0.00 H new ATOM 0 HG3 GLN A 52 49.686 25.098 -22.641 1.00 0.00 H new ATOM 0 HE21 GLN A 52 51.399 26.160 -21.489 1.00 0.00 H new ATOM 0 HE22 GLN A 52 53.076 25.655 -21.723 1.00 0.00 H new ATOM 826 N THR A 53 47.532 20.678 -20.708 1.00 0.00 N ATOM 827 CA THR A 53 47.501 19.384 -20.048 1.00 0.00 C ATOM 828 C THR A 53 46.616 18.410 -20.827 1.00 0.00 C ATOM 829 O THR A 53 45.412 18.624 -20.953 1.00 0.00 O ATOM 830 CB THR A 53 47.044 19.600 -18.604 1.00 0.00 C ATOM 831 OG1 THR A 53 46.790 18.284 -18.121 1.00 0.00 O ATOM 832 CG2 THR A 53 45.687 20.299 -18.519 1.00 0.00 C ATOM 0 H THR A 53 46.856 20.787 -21.464 1.00 0.00 H new ATOM 0 HA THR A 53 48.491 18.928 -20.025 1.00 0.00 H new ATOM 0 HB THR A 53 47.789 20.190 -18.071 1.00 0.00 H new ATOM 0 HG1 THR A 53 46.490 18.330 -17.189 1.00 0.00 H new ATOM 0 HG21 THR A 53 45.409 20.428 -17.473 1.00 0.00 H new ATOM 0 HG22 THR A 53 45.749 21.275 -19.001 1.00 0.00 H new ATOM 0 HG23 THR A 53 44.934 19.693 -19.023 1.00 0.00 H new ATOM 840 N SER A 54 47.247 17.359 -21.330 1.00 0.00 N ATOM 841 CA SER A 54 46.532 16.351 -22.093 1.00 0.00 C ATOM 842 C SER A 54 47.438 15.142 -22.342 1.00 0.00 C ATOM 843 O SER A 54 47.974 14.981 -23.437 1.00 0.00 O ATOM 844 CB SER A 54 46.029 16.920 -23.421 1.00 0.00 C ATOM 845 OG SER A 54 44.627 16.727 -23.588 1.00 0.00 O ATOM 0 H SER A 54 48.246 17.184 -21.224 1.00 0.00 H new ATOM 0 HA SER A 54 45.665 16.034 -21.513 1.00 0.00 H new ATOM 0 HB2 SER A 54 46.256 17.985 -23.468 1.00 0.00 H new ATOM 0 HB3 SER A 54 46.561 16.443 -24.244 1.00 0.00 H new ATOM 0 HG SER A 54 44.345 17.105 -24.447 1.00 0.00 H new