USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 261 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 449 ASN : amide:sc= -9.86! C(o=-9.9!,f=-14!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc=-0.00265 USER MOD Single : A 433 SER OG : rot 25:sc= 0.112 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 439 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.19) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0 USER MOD Single : A 444 LYS NZ :NH3+ 155:sc= 1.16 (180deg=0.666) USER MOD Single : A 445 THR OG1 : rot 48:sc= 0.417 USER MOD Single : A 446 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 447 TYR OH : rot -120:sc= 1.23 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.1) USER MOD Single : A 455 SER OG : rot 42:sc= 0.342 USER MOD Single : A 456 THR OG1 : rot -160:sc= -1.8! USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 461 GLN : amide:sc= -0.264! C(o=-0.26!,f=-4.6!) USER MOD Single : A 464 LYS NZ :NH3+ 139:sc= -1.72 (180deg=-3.81!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 433 2.571 10.274 -4.457 1.00 15.00 N ATOM 2 CA SER A 433 1.685 9.145 -4.107 1.00 15.00 C ATOM 3 C SER A 433 1.821 8.813 -2.628 1.00 15.00 C ATOM 4 O SER A 433 2.908 8.465 -2.163 1.00 15.00 O ATOM 5 CB SER A 433 2.043 7.919 -4.952 1.00 15.00 C ATOM 6 OG SER A 433 2.010 8.221 -6.340 1.00 15.00 O ATOM 0 HA SER A 433 0.653 9.430 -4.312 1.00 15.00 H new ATOM 0 HB2 SER A 433 3.037 7.564 -4.679 1.00 15.00 H new ATOM 0 HB3 SER A 433 1.345 7.110 -4.737 1.00 15.00 H new ATOM 0 HG SER A 433 2.167 9.180 -6.470 1.00 15.00 H new ATOM 12 N GLU A 434 0.724 8.925 -1.890 1.00 15.00 N ATOM 13 CA GLU A 434 0.749 8.669 -0.459 1.00 15.00 C ATOM 14 C GLU A 434 0.505 7.190 -0.171 1.00 15.00 C ATOM 15 O GLU A 434 1.020 6.647 0.804 1.00 15.00 O ATOM 16 CB GLU A 434 -0.267 9.550 0.289 1.00 15.00 C ATOM 17 CG GLU A 434 -1.723 9.347 -0.123 1.00 15.00 C ATOM 18 CD GLU A 434 -2.041 9.876 -1.507 1.00 15.00 C ATOM 19 OE1 GLU A 434 -1.895 9.120 -2.488 1.00 15.00 O1- ATOM 20 OE2 GLU A 434 -2.441 11.048 -1.620 1.00 15.00 O ATOM 0 H GLU A 434 -0.189 9.190 -2.258 1.00 15.00 H new ATOM 0 HA GLU A 434 1.742 8.930 -0.092 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -0.177 9.355 1.358 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -0.003 10.596 0.132 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -1.957 8.283 -0.087 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -2.369 9.840 0.603 1.00 15.00 H new ATOM 27 N TRP A 435 -0.293 6.544 -1.007 1.00 15.00 N ATOM 28 CA TRP A 435 -0.517 5.111 -0.884 1.00 15.00 C ATOM 29 C TRP A 435 -0.181 4.434 -2.208 1.00 15.00 C ATOM 30 O TRP A 435 -0.961 4.489 -3.158 1.00 15.00 O ATOM 31 CB TRP A 435 -1.969 4.799 -0.476 1.00 15.00 C ATOM 32 CG TRP A 435 -2.447 5.587 0.711 1.00 15.00 C ATOM 33 CD1 TRP A 435 -3.366 6.594 0.705 1.00 15.00 C ATOM 34 CD2 TRP A 435 -2.015 5.448 2.069 1.00 15.00 C ATOM 35 NE1 TRP A 435 -3.522 7.101 1.975 1.00 15.00 N ATOM 36 CE2 TRP A 435 -2.702 6.413 2.830 1.00 15.00 C ATOM 37 CE3 TRP A 435 -1.111 4.609 2.717 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -2.508 6.560 4.201 1.00 15.00 C ATOM 39 CZ3 TRP A 435 -0.922 4.755 4.078 1.00 15.00 C ATOM 40 CH2 TRP A 435 -1.613 5.725 4.808 1.00 15.00 C ATOM 0 H TRP A 435 -0.795 6.987 -1.776 1.00 15.00 H new ATOM 0 HA TRP A 435 0.132 4.725 -0.098 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -2.626 5.000 -1.322 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.053 3.736 -0.253 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.895 6.943 -0.169 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -4.146 7.864 2.237 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -0.567 3.857 2.165 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.046 7.308 4.765 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.226 4.106 4.588 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.437 5.816 5.870 1.00 15.00 H new ATOM 51 N THR A 436 1.005 3.847 -2.291 1.00 15.00 N ATOM 52 CA THR A 436 1.441 3.200 -3.517 1.00 15.00 C ATOM 53 C THR A 436 1.034 1.740 -3.544 1.00 15.00 C ATOM 54 O THR A 436 1.618 0.915 -2.841 1.00 15.00 O ATOM 55 CB THR A 436 2.970 3.294 -3.707 1.00 15.00 C ATOM 56 OG1 THR A 436 3.348 4.664 -3.899 1.00 15.00 O ATOM 57 CG2 THR A 436 3.436 2.447 -4.897 1.00 15.00 C ATOM 0 H THR A 436 1.679 3.806 -1.526 1.00 15.00 H new ATOM 0 HA THR A 436 0.951 3.731 -4.333 1.00 15.00 H new ATOM 0 HB THR A 436 3.452 2.904 -2.810 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.319 4.722 -4.018 1.00 15.00 H new ATOM 0 HG21 THR A 436 4.517 2.534 -5.005 1.00 15.00 H new ATOM 0 HG22 THR A 436 3.171 1.403 -4.727 1.00 15.00 H new ATOM 0 HG23 THR A 436 2.951 2.800 -5.807 1.00 15.00 H new ATOM 65 N GLU A 437 0.021 1.427 -4.339 1.00 15.00 N ATOM 66 CA GLU A 437 -0.332 0.045 -4.577 1.00 15.00 C ATOM 67 C GLU A 437 0.432 -0.483 -5.777 1.00 15.00 C ATOM 68 O GLU A 437 0.003 -0.350 -6.925 1.00 15.00 O ATOM 69 CB GLU A 437 -1.835 -0.147 -4.786 1.00 15.00 C ATOM 70 CG GLU A 437 -2.452 0.766 -5.831 1.00 15.00 C ATOM 71 CD GLU A 437 -3.741 0.200 -6.389 1.00 15.00 C ATOM 72 OE1 GLU A 437 -4.776 0.262 -5.693 1.00 15.00 O ATOM 73 OE2 GLU A 437 -3.718 -0.317 -7.530 1.00 15.00 O1- ATOM 0 H GLU A 437 -0.563 2.108 -4.824 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.057 -0.519 -3.685 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -2.019 -1.182 -5.074 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.344 0.015 -3.836 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -2.647 1.743 -5.389 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -1.742 0.919 -6.643 1.00 15.00 H new ATOM 80 N ARG A 438 1.596 -1.029 -5.519 1.00 15.00 N ATOM 81 CA ARG A 438 2.374 -1.632 -6.571 1.00 15.00 C ATOM 82 C ARG A 438 2.061 -3.112 -6.614 1.00 15.00 C ATOM 83 O ARG A 438 2.417 -3.857 -5.702 1.00 15.00 O ATOM 84 CB ARG A 438 3.866 -1.398 -6.351 1.00 15.00 C ATOM 85 CG ARG A 438 4.729 -1.893 -7.496 1.00 15.00 C ATOM 86 CD ARG A 438 6.200 -1.683 -7.201 1.00 15.00 C ATOM 87 NE ARG A 438 7.056 -2.167 -8.281 1.00 15.00 N ATOM 88 CZ ARG A 438 8.247 -2.722 -8.077 1.00 15.00 C ATOM 89 NH1 ARG A 438 8.703 -2.870 -6.839 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 8.978 -3.125 -9.109 1.00 15.00 N ATOM 0 H ARG A 438 2.023 -1.068 -4.593 1.00 15.00 H new ATOM 0 HA ARG A 438 2.114 -1.174 -7.525 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.042 -0.332 -6.208 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.173 -1.898 -5.432 1.00 15.00 H new ATOM 0 HG2 ARG A 438 4.537 -2.952 -7.669 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.460 -1.367 -8.412 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.388 -0.622 -7.039 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.460 -2.197 -6.276 1.00 15.00 H new ATOM 0 HE ARG A 438 6.723 -2.075 -9.241 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.140 -2.558 -6.048 1.00 15.00 H new ATOM 0 HH12 ARG A 438 9.616 -3.295 -6.679 1.00 15.00 H new ATOM 0 HH21 ARG A 438 8.626 -3.009 -10.059 1.00 15.00 H new ATOM 0 HH22 ARG A 438 9.892 -3.551 -8.952 1.00 15.00 H new ATOM 104 N LYS A 439 1.345 -3.529 -7.637 1.00 15.00 N ATOM 105 CA LYS A 439 0.950 -4.914 -7.736 1.00 15.00 C ATOM 106 C LYS A 439 1.996 -5.715 -8.487 1.00 15.00 C ATOM 107 O LYS A 439 2.148 -5.606 -9.705 1.00 15.00 O ATOM 108 CB LYS A 439 -0.451 -5.057 -8.352 1.00 15.00 C ATOM 109 CG LYS A 439 -0.639 -4.355 -9.687 1.00 15.00 C ATOM 110 CD LYS A 439 -2.107 -4.339 -10.101 1.00 15.00 C ATOM 111 CE LYS A 439 -2.950 -3.491 -9.155 1.00 15.00 C ATOM 112 NZ LYS A 439 -2.670 -2.035 -9.300 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.028 -2.935 -8.403 1.00 15.00 H new ATOM 0 HA LYS A 439 0.887 -5.326 -6.729 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.668 -6.117 -8.482 1.00 15.00 H new ATOM 0 HB3 LYS A 439 -1.184 -4.666 -7.646 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.267 -3.333 -9.619 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.048 -4.859 -10.452 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.195 -3.949 -11.115 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -2.492 -5.359 -10.117 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -4.007 -3.677 -9.348 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.756 -3.796 -8.127 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -3.357 -1.492 -8.739 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.708 -1.831 -8.961 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -2.749 -1.764 -10.301 1.00 15.00 H new ATOM 126 N THR A 440 2.759 -6.474 -7.722 1.00 15.00 N ATOM 127 CA THR A 440 3.775 -7.353 -8.273 1.00 15.00 C ATOM 128 C THR A 440 3.181 -8.725 -8.576 1.00 15.00 C ATOM 129 O THR A 440 2.240 -9.170 -7.905 1.00 15.00 O ATOM 130 CB THR A 440 4.964 -7.521 -7.301 1.00 15.00 C ATOM 131 OG1 THR A 440 4.501 -8.058 -6.056 1.00 15.00 O ATOM 132 CG2 THR A 440 5.662 -6.194 -7.044 1.00 15.00 C ATOM 0 H THR A 440 2.693 -6.499 -6.704 1.00 15.00 H new ATOM 0 HA THR A 440 4.138 -6.895 -9.193 1.00 15.00 H new ATOM 0 HB THR A 440 5.678 -8.204 -7.761 1.00 15.00 H new ATOM 0 HG1 THR A 440 5.259 -8.164 -5.444 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.494 -6.348 -6.356 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.039 -5.793 -7.985 1.00 15.00 H new ATOM 0 HG23 THR A 440 4.955 -5.490 -6.606 1.00 15.00 H new ATOM 140 N ALA A 441 3.738 -9.394 -9.584 1.00 15.00 N ATOM 141 CA ALA A 441 3.243 -10.698 -10.020 1.00 15.00 C ATOM 142 C ALA A 441 3.606 -11.795 -9.021 1.00 15.00 C ATOM 143 O ALA A 441 3.466 -12.983 -9.304 1.00 15.00 O ATOM 144 CB ALA A 441 3.785 -11.030 -11.400 1.00 15.00 C ATOM 0 H ALA A 441 4.537 -9.051 -10.117 1.00 15.00 H new ATOM 0 HA ALA A 441 2.155 -10.646 -10.071 1.00 15.00 H new ATOM 0 HB1 ALA A 441 3.409 -12.004 -11.714 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.461 -10.270 -12.111 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.874 -11.055 -11.367 1.00 15.00 H new ATOM 150 N ASP A 442 4.062 -11.376 -7.848 1.00 15.00 N ATOM 151 CA ASP A 442 4.312 -12.285 -6.740 1.00 15.00 C ATOM 152 C ASP A 442 2.981 -12.620 -6.069 1.00 15.00 C ATOM 153 O ASP A 442 2.907 -13.441 -5.152 1.00 15.00 O ATOM 154 CB ASP A 442 5.280 -11.635 -5.740 1.00 15.00 C ATOM 155 CG ASP A 442 5.742 -12.585 -4.654 1.00 15.00 C ATOM 156 OD1 ASP A 442 6.600 -13.445 -4.938 1.00 15.00 O ATOM 157 OD2 ASP A 442 5.272 -12.462 -3.505 1.00 15.00 O1- ATOM 0 H ASP A 442 4.268 -10.399 -7.639 1.00 15.00 H new ATOM 0 HA ASP A 442 4.770 -13.204 -7.105 1.00 15.00 H new ATOM 0 HB2 ASP A 442 6.150 -11.258 -6.278 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.793 -10.775 -5.279 1.00 15.00 H new ATOM 162 N GLY A 443 1.928 -11.962 -6.549 1.00 15.00 N ATOM 163 CA GLY A 443 0.594 -12.203 -6.046 1.00 15.00 C ATOM 164 C GLY A 443 0.267 -11.318 -4.868 1.00 15.00 C ATOM 165 O GLY A 443 -0.454 -11.726 -3.958 1.00 15.00 O ATOM 0 H GLY A 443 1.981 -11.259 -7.286 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.131 -12.030 -6.842 1.00 15.00 H new ATOM 0 HA3 GLY A 443 0.501 -13.248 -5.751 1.00 15.00 H new ATOM 169 N LYS A 444 0.797 -10.099 -4.877 1.00 15.00 N ATOM 170 CA LYS A 444 0.628 -9.201 -3.746 1.00 15.00 C ATOM 171 C LYS A 444 0.481 -7.751 -4.190 1.00 15.00 C ATOM 172 O LYS A 444 1.364 -7.195 -4.848 1.00 15.00 O ATOM 173 CB LYS A 444 1.820 -9.319 -2.792 1.00 15.00 C ATOM 174 CG LYS A 444 1.977 -10.695 -2.172 1.00 15.00 C ATOM 175 CD LYS A 444 3.228 -10.783 -1.318 1.00 15.00 C ATOM 176 CE LYS A 444 3.396 -12.171 -0.725 1.00 15.00 C ATOM 177 NZ LYS A 444 3.478 -13.220 -1.777 1.00 15.00 N1+ ATOM 0 H LYS A 444 1.342 -9.715 -5.649 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.288 -9.496 -3.234 1.00 15.00 H new ATOM 0 HB2 LYS A 444 2.732 -9.069 -3.333 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.710 -8.583 -1.996 1.00 15.00 H new ATOM 0 HG2 LYS A 444 1.103 -10.922 -1.562 1.00 15.00 H new ATOM 0 HG3 LYS A 444 2.020 -11.447 -2.960 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.101 -10.535 -1.922 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.176 -10.047 -0.516 1.00 15.00 H new ATOM 0 HE2 LYS A 444 4.299 -12.198 -0.115 1.00 15.00 H new ATOM 0 HE3 LYS A 444 2.557 -12.386 -0.063 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 3.995 -14.043 -1.407 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 2.518 -13.510 -2.054 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 3.978 -12.841 -2.607 1.00 15.00 H new ATOM 191 N THR A 445 -0.642 -7.148 -3.832 1.00 15.00 N ATOM 192 CA THR A 445 -0.826 -5.716 -3.993 1.00 15.00 C ATOM 193 C THR A 445 -0.353 -5.001 -2.741 1.00 15.00 C ATOM 194 O THR A 445 -1.111 -4.869 -1.776 1.00 15.00 O ATOM 195 CB THR A 445 -2.302 -5.354 -4.247 1.00 15.00 C ATOM 196 OG1 THR A 445 -3.139 -6.012 -3.287 1.00 15.00 O ATOM 197 CG2 THR A 445 -2.736 -5.733 -5.653 1.00 15.00 C ATOM 0 H THR A 445 -1.443 -7.632 -3.426 1.00 15.00 H new ATOM 0 HA THR A 445 -0.243 -5.402 -4.859 1.00 15.00 H new ATOM 0 HB THR A 445 -2.403 -4.274 -4.143 1.00 15.00 H new ATOM 0 HG1 THR A 445 -2.772 -5.881 -2.388 1.00 15.00 H new ATOM 0 HG21 THR A 445 -3.782 -5.463 -5.796 1.00 15.00 H new ATOM 0 HG22 THR A 445 -2.121 -5.201 -6.379 1.00 15.00 H new ATOM 0 HG23 THR A 445 -2.616 -6.807 -5.794 1.00 15.00 H new ATOM 205 N TYR A 446 0.894 -4.565 -2.725 1.00 15.00 N ATOM 206 CA TYR A 446 1.424 -3.948 -1.528 1.00 15.00 C ATOM 207 C TYR A 446 1.327 -2.449 -1.602 1.00 15.00 C ATOM 208 O TYR A 446 1.678 -1.833 -2.611 1.00 15.00 O ATOM 209 CB TYR A 446 2.864 -4.374 -1.250 1.00 15.00 C ATOM 210 CG TYR A 446 3.951 -3.700 -2.066 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.334 -4.187 -3.309 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.628 -2.597 -1.559 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.362 -3.591 -4.022 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.645 -1.993 -2.270 1.00 15.00 C ATOM 215 CZ TYR A 446 6.010 -2.496 -3.498 1.00 15.00 C ATOM 216 OH TYR A 446 7.040 -1.909 -4.196 1.00 15.00 O ATOM 0 H TYR A 446 1.544 -4.625 -3.509 1.00 15.00 H new ATOM 0 HA TYR A 446 0.811 -4.297 -0.697 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.072 -4.196 -0.195 1.00 15.00 H new ATOM 0 HB3 TYR A 446 2.936 -5.449 -1.412 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.823 -5.042 -3.726 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.353 -2.205 -0.591 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.653 -3.984 -4.985 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.152 -1.130 -1.865 1.00 15.00 H new ATOM 0 HH TYR A 446 7.388 -1.147 -3.687 1.00 15.00 H new ATOM 226 N TYR A 447 0.844 -1.875 -0.525 1.00 15.00 N ATOM 227 CA TYR A 447 0.799 -0.444 -0.393 1.00 15.00 C ATOM 228 C TYR A 447 1.925 0.021 0.520 1.00 15.00 C ATOM 229 O TYR A 447 1.801 -0.023 1.736 1.00 15.00 O ATOM 230 CB TYR A 447 -0.555 0.018 0.167 1.00 15.00 C ATOM 231 CG TYR A 447 -1.747 -0.241 -0.739 1.00 15.00 C ATOM 232 CD1 TYR A 447 -2.122 -1.535 -1.097 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.503 0.816 -1.230 1.00 15.00 C ATOM 234 CE1 TYR A 447 -3.212 -1.762 -1.917 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.596 0.595 -2.048 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.946 -0.693 -2.390 1.00 15.00 C ATOM 237 OH TYR A 447 -5.031 -0.913 -3.210 1.00 15.00 O ATOM 0 H TYR A 447 0.475 -2.385 0.277 1.00 15.00 H new ATOM 0 HA TYR A 447 0.924 -0.003 -1.382 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.727 -0.482 1.120 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.500 1.087 0.373 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.552 -2.374 -0.728 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.232 1.828 -0.968 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.488 -2.771 -2.186 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -4.173 1.429 -2.418 1.00 15.00 H new ATOM 0 HH TYR A 447 -4.883 -0.473 -4.073 1.00 15.00 H new ATOM 247 N TYR A 448 3.040 0.428 -0.062 1.00 15.00 N ATOM 248 CA TYR A 448 4.094 1.048 0.723 1.00 15.00 C ATOM 249 C TYR A 448 3.857 2.547 0.787 1.00 15.00 C ATOM 250 O TYR A 448 3.666 3.219 -0.231 1.00 15.00 O ATOM 251 CB TYR A 448 5.478 0.748 0.132 1.00 15.00 C ATOM 252 CG TYR A 448 6.570 1.693 0.608 1.00 15.00 C ATOM 253 CD1 TYR A 448 6.846 1.866 1.965 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.321 2.418 -0.309 1.00 15.00 C ATOM 255 CE1 TYR A 448 7.839 2.741 2.387 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.311 3.287 0.106 1.00 15.00 C ATOM 257 CZ TYR A 448 8.566 3.445 1.451 1.00 15.00 C ATOM 258 OH TYR A 448 9.553 4.312 1.859 1.00 15.00 O ATOM 0 H TYR A 448 3.238 0.343 -1.059 1.00 15.00 H new ATOM 0 HA TYR A 448 4.071 0.632 1.730 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.758 -0.274 0.389 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.416 0.798 -0.955 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.279 1.311 2.698 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.127 2.300 -1.365 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.040 2.869 3.440 1.00 15.00 H new ATOM 0 HE2 TYR A 448 8.884 3.842 -0.622 1.00 15.00 H new ATOM 0 HH TYR A 448 9.969 4.727 1.075 1.00 15.00 H new ATOM 268 N ASN A 449 3.859 3.044 2.010 1.00 15.00 N ATOM 269 CA ASN A 449 3.456 4.401 2.300 1.00 15.00 C ATOM 270 C ASN A 449 4.566 5.186 2.988 1.00 15.00 C ATOM 271 O ASN A 449 5.240 4.673 3.886 1.00 15.00 O ATOM 272 CB ASN A 449 2.223 4.350 3.188 1.00 15.00 C ATOM 273 CG ASN A 449 2.044 5.603 4.006 1.00 15.00 C ATOM 274 OD1 ASN A 449 2.463 5.670 5.159 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.445 6.614 3.407 1.00 15.00 N ATOM 0 H ASN A 449 4.143 2.512 2.833 1.00 15.00 H new ATOM 0 HA ASN A 449 3.236 4.914 1.364 1.00 15.00 H new ATOM 0 HB2 ASN A 449 1.340 4.196 2.568 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.297 3.492 3.856 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.314 7.496 3.903 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.113 6.514 2.448 1.00 15.00 H new ATOM 282 N ASN A 450 4.700 6.452 2.602 1.00 15.00 N ATOM 283 CA ASN A 450 5.742 7.320 3.131 1.00 15.00 C ATOM 284 C ASN A 450 5.223 8.123 4.326 1.00 15.00 C ATOM 285 O ASN A 450 5.989 8.798 5.011 1.00 15.00 O ATOM 286 CB ASN A 450 6.247 8.267 2.031 1.00 15.00 C ATOM 287 CG ASN A 450 7.455 9.088 2.450 1.00 15.00 C ATOM 288 OD1 ASN A 450 8.297 8.636 3.227 1.00 15.00 O ATOM 289 ND2 ASN A 450 7.550 10.305 1.934 1.00 15.00 N ATOM 0 H ASN A 450 4.092 6.901 1.917 1.00 15.00 H new ATOM 0 HA ASN A 450 6.570 6.699 3.471 1.00 15.00 H new ATOM 0 HB2 ASN A 450 6.503 7.682 1.148 1.00 15.00 H new ATOM 0 HB3 ASN A 450 5.440 8.941 1.744 1.00 15.00 H new ATOM 0 HD21 ASN A 450 8.341 10.902 2.177 1.00 15.00 H new ATOM 0 HD22 ASN A 450 6.833 10.645 1.294 1.00 15.00 H new ATOM 296 N ARG A 451 3.913 8.048 4.574 1.00 15.00 N ATOM 297 CA ARG A 451 3.321 8.729 5.729 1.00 15.00 C ATOM 298 C ARG A 451 3.918 8.203 7.028 1.00 15.00 C ATOM 299 O ARG A 451 4.344 8.974 7.884 1.00 15.00 O ATOM 300 CB ARG A 451 1.797 8.599 5.774 1.00 15.00 C ATOM 301 CG ARG A 451 1.070 9.433 4.725 1.00 15.00 C ATOM 302 CD ARG A 451 1.460 10.900 4.797 1.00 15.00 C ATOM 303 NE ARG A 451 1.272 11.469 6.134 1.00 15.00 N ATOM 304 CZ ARG A 451 1.489 12.749 6.434 1.00 15.00 C ATOM 305 NH1 ARG A 451 1.866 13.601 5.488 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 1.332 13.174 7.682 1.00 15.00 N ATOM 0 H ARG A 451 3.249 7.530 3.999 1.00 15.00 H new ATOM 0 HA ARG A 451 3.558 9.787 5.618 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.528 7.551 5.640 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.447 8.894 6.763 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.297 9.045 3.732 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.006 9.336 4.866 1.00 15.00 H new ATOM 0 HD2 ARG A 451 2.504 11.009 4.503 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.866 11.465 4.079 1.00 15.00 H new ATOM 0 HE ARG A 451 0.956 10.848 6.879 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.990 13.276 4.529 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.031 14.580 5.720 1.00 15.00 H new ATOM 0 HH21 ARG A 451 1.045 12.521 8.411 1.00 15.00 H new ATOM 0 HH22 ARG A 451 1.498 14.154 7.912 1.00 15.00 H new ATOM 320 N THR A 452 3.929 6.891 7.174 1.00 15.00 N ATOM 321 CA THR A 452 4.468 6.259 8.366 1.00 15.00 C ATOM 322 C THR A 452 5.631 5.322 8.042 1.00 15.00 C ATOM 323 O THR A 452 6.201 4.708 8.946 1.00 15.00 O ATOM 324 CB THR A 452 3.375 5.481 9.113 1.00 15.00 C ATOM 325 OG1 THR A 452 2.519 4.821 8.169 1.00 15.00 O ATOM 326 CG2 THR A 452 2.550 6.409 9.995 1.00 15.00 C ATOM 0 H THR A 452 3.569 6.238 6.478 1.00 15.00 H new ATOM 0 HA THR A 452 4.844 7.059 9.004 1.00 15.00 H new ATOM 0 HB THR A 452 3.856 4.740 9.751 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.824 4.324 8.649 1.00 15.00 H new ATOM 0 HG21 THR A 452 1.783 5.833 10.513 1.00 15.00 H new ATOM 0 HG22 THR A 452 3.200 6.888 10.727 1.00 15.00 H new ATOM 0 HG23 THR A 452 2.076 7.171 9.377 1.00 15.00 H new ATOM 334 N LEU A 453 5.978 5.220 6.751 1.00 15.00 N ATOM 335 CA LEU A 453 7.000 4.270 6.285 1.00 15.00 C ATOM 336 C LEU A 453 6.511 2.848 6.493 1.00 15.00 C ATOM 337 O LEU A 453 7.295 1.924 6.713 1.00 15.00 O ATOM 338 CB LEU A 453 8.344 4.488 6.995 1.00 15.00 C ATOM 339 CG LEU A 453 9.304 5.467 6.310 1.00 15.00 C ATOM 340 CD1 LEU A 453 9.922 4.824 5.079 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.578 6.736 5.908 1.00 15.00 C ATOM 0 H LEU A 453 5.565 5.785 6.009 1.00 15.00 H new ATOM 0 HA LEU A 453 7.164 4.443 5.221 1.00 15.00 H new ATOM 0 HB2 LEU A 453 8.147 4.847 8.005 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.844 3.524 7.091 1.00 15.00 H new ATOM 0 HG LEU A 453 10.092 5.721 7.019 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.602 5.530 4.602 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.474 3.931 5.373 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.134 4.549 4.378 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.277 7.417 5.424 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.772 6.491 5.216 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.162 7.214 6.795 1.00 15.00 H new ATOM 353 N GLU A 454 5.211 2.684 6.339 1.00 15.00 N ATOM 354 CA GLU A 454 4.557 1.416 6.599 1.00 15.00 C ATOM 355 C GLU A 454 4.164 0.735 5.305 1.00 15.00 C ATOM 356 O GLU A 454 3.632 1.372 4.393 1.00 15.00 O ATOM 357 CB GLU A 454 3.311 1.631 7.461 1.00 15.00 C ATOM 358 CG GLU A 454 3.609 1.793 8.939 1.00 15.00 C ATOM 359 CD GLU A 454 4.135 0.513 9.555 1.00 15.00 C ATOM 360 OE1 GLU A 454 5.365 0.307 9.552 1.00 15.00 O ATOM 361 OE2 GLU A 454 3.318 -0.297 10.037 1.00 15.00 O1- ATOM 0 H GLU A 454 4.580 3.424 6.031 1.00 15.00 H new ATOM 0 HA GLU A 454 5.261 0.777 7.131 1.00 15.00 H new ATOM 0 HB2 GLU A 454 2.784 2.517 7.107 1.00 15.00 H new ATOM 0 HB3 GLU A 454 2.637 0.785 7.326 1.00 15.00 H new ATOM 0 HG2 GLU A 454 4.341 2.589 9.076 1.00 15.00 H new ATOM 0 HG3 GLU A 454 2.702 2.100 9.460 1.00 15.00 H new ATOM 368 N SER A 455 4.426 -0.553 5.225 1.00 15.00 N ATOM 369 CA SER A 455 3.955 -1.342 4.113 1.00 15.00 C ATOM 370 C SER A 455 2.696 -2.093 4.523 1.00 15.00 C ATOM 371 O SER A 455 2.732 -2.990 5.369 1.00 15.00 O ATOM 372 CB SER A 455 5.050 -2.297 3.630 1.00 15.00 C ATOM 373 OG SER A 455 5.540 -3.103 4.689 1.00 15.00 O ATOM 0 H SER A 455 4.963 -1.073 5.919 1.00 15.00 H new ATOM 0 HA SER A 455 3.708 -0.686 3.279 1.00 15.00 H new ATOM 0 HB2 SER A 455 4.655 -2.934 2.839 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.870 -1.723 3.198 1.00 15.00 H new ATOM 0 HG SER A 455 4.790 -3.414 5.238 1.00 15.00 H new ATOM 379 N THR A 456 1.579 -1.692 3.952 1.00 15.00 N ATOM 380 CA THR A 456 0.303 -2.294 4.262 1.00 15.00 C ATOM 381 C THR A 456 -0.066 -3.293 3.183 1.00 15.00 C ATOM 382 O THR A 456 -0.292 -2.926 2.027 1.00 15.00 O ATOM 383 CB THR A 456 -0.807 -1.231 4.398 1.00 15.00 C ATOM 384 OG1 THR A 456 -0.829 -0.398 3.235 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.595 -0.367 5.634 1.00 15.00 C ATOM 0 H THR A 456 1.532 -0.942 3.262 1.00 15.00 H new ATOM 0 HA THR A 456 0.394 -2.805 5.221 1.00 15.00 H new ATOM 0 HB THR A 456 -1.759 -1.751 4.499 1.00 15.00 H new ATOM 0 HG1 THR A 456 -1.289 0.442 3.443 1.00 15.00 H new ATOM 0 HG21 THR A 456 -1.393 0.372 5.702 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.606 -0.996 6.524 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.366 0.142 5.562 1.00 15.00 H new ATOM 393 N TRP A 457 -0.089 -4.559 3.554 1.00 15.00 N ATOM 394 CA TRP A 457 -0.399 -5.622 2.617 1.00 15.00 C ATOM 395 C TRP A 457 -1.862 -5.996 2.779 1.00 15.00 C ATOM 396 O TRP A 457 -2.376 -6.941 2.177 1.00 15.00 O ATOM 397 CB TRP A 457 0.589 -6.784 2.826 1.00 15.00 C ATOM 398 CG TRP A 457 1.996 -6.301 2.597 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.696 -5.452 3.404 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.855 -6.587 1.482 1.00 15.00 C ATOM 401 NE1 TRP A 457 3.908 -5.154 2.845 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.038 -5.841 1.673 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.745 -7.388 0.343 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.088 -5.858 0.765 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.800 -7.417 -0.555 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.955 -6.650 -0.343 1.00 15.00 C ATOM 0 H TRP A 457 0.105 -4.878 4.503 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.273 -5.309 1.580 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.490 -7.181 3.836 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.358 -7.599 2.140 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.343 -5.070 4.350 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.603 -4.520 3.240 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.855 -7.973 0.166 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 5.978 -5.268 0.927 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.732 -8.041 -1.434 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.755 -6.685 -1.068 1.00 15.00 H new ATOM 417 N GLU A 458 -2.512 -5.196 3.615 1.00 15.00 N ATOM 418 CA GLU A 458 -3.954 -5.075 3.661 1.00 15.00 C ATOM 419 C GLU A 458 -4.298 -3.660 3.202 1.00 15.00 C ATOM 420 O GLU A 458 -3.689 -2.697 3.671 1.00 15.00 O ATOM 421 CB GLU A 458 -4.472 -5.317 5.082 1.00 15.00 C ATOM 422 CG GLU A 458 -5.974 -5.123 5.230 1.00 15.00 C ATOM 423 CD GLU A 458 -6.773 -6.081 4.372 1.00 15.00 C ATOM 424 OE1 GLU A 458 -7.001 -5.774 3.181 1.00 15.00 O ATOM 425 OE2 GLU A 458 -7.171 -7.150 4.882 1.00 15.00 O1- ATOM 0 H GLU A 458 -2.035 -4.602 4.293 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.423 -5.818 3.016 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -4.215 -6.332 5.384 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -3.959 -4.641 5.766 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -6.253 -5.258 6.275 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -6.232 -4.099 4.961 1.00 15.00 H new ATOM 432 N LYS A 459 -5.259 -3.536 2.300 1.00 15.00 N ATOM 433 CA LYS A 459 -5.557 -2.256 1.662 1.00 15.00 C ATOM 434 C LYS A 459 -6.051 -1.216 2.673 1.00 15.00 C ATOM 435 O LYS A 459 -7.101 -1.395 3.296 1.00 15.00 O ATOM 436 CB LYS A 459 -6.590 -2.462 0.552 1.00 15.00 C ATOM 437 CG LYS A 459 -6.114 -3.419 -0.528 1.00 15.00 C ATOM 438 CD LYS A 459 -7.214 -3.761 -1.517 1.00 15.00 C ATOM 439 CE LYS A 459 -6.735 -4.786 -2.534 1.00 15.00 C ATOM 440 NZ LYS A 459 -7.840 -5.277 -3.397 1.00 15.00 N1+ ATOM 0 H LYS A 459 -5.850 -4.307 1.990 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.634 -1.870 1.230 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.513 -2.844 0.988 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -6.826 -1.499 0.099 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.274 -2.974 -1.061 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.748 -4.335 -0.064 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -8.080 -4.151 -0.982 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -7.539 -2.857 -2.032 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -5.959 -4.342 -3.157 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -6.281 -5.629 -2.012 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -7.468 -5.973 -4.075 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.569 -5.724 -2.806 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.257 -4.478 -3.916 1.00 15.00 H new ATOM 454 N PRO A 460 -5.286 -0.115 2.849 1.00 15.00 N ATOM 455 CA PRO A 460 -5.622 0.942 3.806 1.00 15.00 C ATOM 456 C PRO A 460 -6.975 1.582 3.514 1.00 15.00 C ATOM 457 O PRO A 460 -7.231 2.066 2.408 1.00 15.00 O ATOM 458 CB PRO A 460 -4.492 1.970 3.662 1.00 15.00 C ATOM 459 CG PRO A 460 -3.780 1.628 2.397 1.00 15.00 C ATOM 460 CD PRO A 460 -4.030 0.166 2.135 1.00 15.00 C ATOM 0 HA PRO A 460 -5.707 0.545 4.818 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -4.890 2.984 3.623 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.814 1.926 4.515 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -4.147 2.237 1.571 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.712 1.827 2.489 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.123 -0.038 1.068 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.213 -0.452 2.507 1.00 15.00 H new ATOM 468 N GLN A 461 -7.829 1.593 4.523 1.00 15.00 N ATOM 469 CA GLN A 461 -9.199 2.070 4.383 1.00 15.00 C ATOM 470 C GLN A 461 -9.268 3.592 4.271 1.00 15.00 C ATOM 471 O GLN A 461 -10.283 4.141 3.846 1.00 15.00 O ATOM 472 CB GLN A 461 -10.056 1.598 5.568 1.00 15.00 C ATOM 473 CG GLN A 461 -9.719 2.267 6.901 1.00 15.00 C ATOM 474 CD GLN A 461 -8.313 1.966 7.399 1.00 15.00 C ATOM 475 OE1 GLN A 461 -7.765 0.891 7.155 1.00 15.00 O ATOM 476 NE2 GLN A 461 -7.710 2.921 8.086 1.00 15.00 N ATOM 0 H GLN A 461 -7.595 1.272 5.463 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.592 1.648 3.458 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -11.105 1.784 5.338 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.940 0.520 5.677 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -9.834 3.346 6.795 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -10.438 1.942 7.653 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -8.194 3.800 8.270 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -6.761 2.779 8.432 1.00 15.00 H new ATOM 485 N GLU A 462 -8.194 4.277 4.651 1.00 15.00 N ATOM 486 CA GLU A 462 -8.204 5.735 4.663 1.00 15.00 C ATOM 487 C GLU A 462 -7.894 6.301 3.281 1.00 15.00 C ATOM 488 O GLU A 462 -7.799 7.517 3.106 1.00 15.00 O ATOM 489 CB GLU A 462 -7.231 6.281 5.709 1.00 15.00 C ATOM 490 CG GLU A 462 -5.764 6.020 5.420 1.00 15.00 C ATOM 491 CD GLU A 462 -4.884 6.490 6.555 1.00 15.00 C ATOM 492 OE1 GLU A 462 -4.555 7.694 6.598 1.00 15.00 O1- ATOM 493 OE2 GLU A 462 -4.544 5.664 7.425 1.00 15.00 O ATOM 0 H GLU A 462 -7.316 3.852 4.951 1.00 15.00 H new ATOM 0 HA GLU A 462 -9.209 6.058 4.936 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -7.382 7.357 5.797 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -7.478 5.844 6.676 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.609 4.954 5.255 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -5.477 6.530 4.500 1.00 15.00 H new ATOM 500 N LEU A 463 -7.755 5.413 2.302 1.00 15.00 N ATOM 501 CA LEU A 463 -7.598 5.823 0.912 1.00 15.00 C ATOM 502 C LEU A 463 -8.970 6.223 0.362 1.00 15.00 C ATOM 503 O LEU A 463 -9.074 6.927 -0.644 1.00 15.00 O ATOM 504 CB LEU A 463 -6.988 4.670 0.095 1.00 15.00 C ATOM 505 CG LEU A 463 -6.145 5.066 -1.126 1.00 15.00 C ATOM 506 CD1 LEU A 463 -5.311 3.886 -1.584 1.00 15.00 C ATOM 507 CD2 LEU A 463 -7.018 5.546 -2.274 1.00 15.00 C ATOM 0 H LEU A 463 -7.748 4.403 2.446 1.00 15.00 H new ATOM 0 HA LEU A 463 -6.924 6.677 0.841 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -6.365 4.073 0.761 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -7.799 4.026 -0.245 1.00 15.00 H new ATOM 0 HG LEU A 463 -5.492 5.886 -0.827 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -4.716 4.175 -2.450 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.648 3.574 -0.777 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -5.968 3.059 -1.855 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -6.388 5.818 -3.121 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -7.700 4.749 -2.570 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -7.592 6.416 -1.955 1.00 15.00 H new ATOM 519 N LYS A 464 -10.009 5.760 1.060 1.00 15.00 N ATOM 520 CA LYS A 464 -11.402 6.048 0.724 1.00 15.00 C ATOM 521 C LYS A 464 -11.805 5.414 -0.602 1.00 15.00 C ATOM 522 O LYS A 464 -12.235 4.240 -0.584 1.00 15.00 O ATOM 523 CB LYS A 464 -11.679 7.557 0.711 1.00 15.00 C ATOM 524 CG LYS A 464 -11.572 8.209 2.083 1.00 15.00 C ATOM 525 CD LYS A 464 -12.471 7.536 3.120 1.00 15.00 C ATOM 526 CE LYS A 464 -13.960 7.792 2.875 1.00 15.00 C ATOM 527 NZ LYS A 464 -14.493 7.044 1.704 1.00 15.00 N1+ ATOM 528 OXT LYS A 464 -11.726 6.092 -1.643 1.00 15.00 O ATOM 0 H LYS A 464 -9.904 5.168 1.884 1.00 15.00 H new ATOM 0 HA LYS A 464 -12.015 5.601 1.507 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -10.977 8.041 0.032 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -12.678 7.731 0.312 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -10.537 8.168 2.422 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -11.840 9.263 2.003 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -12.286 6.462 3.111 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -12.204 7.897 4.113 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -14.523 7.511 3.765 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -14.119 8.859 2.721 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -15.435 6.667 1.932 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -14.565 7.684 0.887 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -13.852 6.258 1.473 1.00 15.00 H new TER 542 LYS A 464