USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 270 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= 0.303 K(o=0.3,f=-7.2!) USER MOD Set 1.2: A 452 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 445 THR OG1 : rot 43:sc= 1.42 USER MOD Set 2.2: A 447 TYR OH : rot -104:sc= 2.27 USER MOD Set 2.3: A 459 LYS NZ :NH3+ -138:sc= 1.54 (180deg=-2.38!) USER MOD Set 3.1: A 436 THR OG1 : rot 129:sc= -0.103 USER MOD Set 3.2: A 438 TYR OH : rot 180:sc= 0.0675 USER MOD Single : A 433 SER OG : rot -104:sc= 0.723 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 180:sc= 0.00192 USER MOD Single : A 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 448 TYR OH : rot 180:sc= 0 USER MOD Single : A 450 ASN : amide:sc= -0.559 X(o=-0.56,f=-0.07) USER MOD Single : A 455 SER OG : rot 10:sc= -0.84 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0572 USER MOD Single : A 461 GLN : amide:sc= -1.65! K(o=-1.7!,f=-0.051) USER MOD Single : A 464 LYS NZ :NH3+ 166:sc= -0.238 (180deg=-0.525) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 431 -14.418 0.950 -0.146 1.00 15.00 N ATOM 2 CA ALA A 431 -13.492 2.025 -0.461 1.00 15.00 C ATOM 3 C ALA A 431 -12.557 1.599 -1.583 1.00 15.00 C ATOM 4 O ALA A 431 -11.831 0.613 -1.457 1.00 15.00 O ATOM 5 CB ALA A 431 -12.699 2.423 0.775 1.00 15.00 C ATOM 0 HA ALA A 431 -14.062 2.892 -0.794 1.00 15.00 H new ATOM 0 HB1 ALA A 431 -12.010 3.229 0.522 1.00 15.00 H new ATOM 0 HB2 ALA A 431 -13.383 2.762 1.553 1.00 15.00 H new ATOM 0 HB3 ALA A 431 -12.134 1.564 1.137 1.00 15.00 H new ATOM 11 N VAL A 432 -12.583 2.336 -2.685 1.00 15.00 N ATOM 12 CA VAL A 432 -11.778 1.992 -3.847 1.00 15.00 C ATOM 13 C VAL A 432 -10.312 2.405 -3.652 1.00 15.00 C ATOM 14 O VAL A 432 -9.854 3.440 -4.133 1.00 15.00 O ATOM 15 CB VAL A 432 -12.369 2.597 -5.151 1.00 15.00 C ATOM 16 CG1 VAL A 432 -12.521 4.110 -5.051 1.00 15.00 C ATOM 17 CG2 VAL A 432 -11.525 2.210 -6.363 1.00 15.00 C ATOM 0 H VAL A 432 -13.152 3.175 -2.798 1.00 15.00 H new ATOM 0 HA VAL A 432 -11.804 0.907 -3.952 1.00 15.00 H new ATOM 0 HB VAL A 432 -13.366 2.178 -5.284 1.00 15.00 H new ATOM 0 HG11 VAL A 432 -12.937 4.496 -5.982 1.00 15.00 H new ATOM 0 HG12 VAL A 432 -13.189 4.355 -4.226 1.00 15.00 H new ATOM 0 HG13 VAL A 432 -11.545 4.563 -4.874 1.00 15.00 H new ATOM 0 HG21 VAL A 432 -11.959 2.646 -7.263 1.00 15.00 H new ATOM 0 HG22 VAL A 432 -10.509 2.583 -6.233 1.00 15.00 H new ATOM 0 HG23 VAL A 432 -11.503 1.124 -6.459 1.00 15.00 H new ATOM 27 N SER A 433 -9.594 1.602 -2.887 1.00 15.00 N ATOM 28 CA SER A 433 -8.174 1.812 -2.694 1.00 15.00 C ATOM 29 C SER A 433 -7.407 0.592 -3.178 1.00 15.00 C ATOM 30 O SER A 433 -7.561 -0.503 -2.638 1.00 15.00 O ATOM 31 CB SER A 433 -7.860 2.089 -1.219 1.00 15.00 C ATOM 32 OG SER A 433 -6.507 2.485 -1.047 1.00 15.00 O ATOM 0 H SER A 433 -9.974 0.797 -2.389 1.00 15.00 H new ATOM 0 HA SER A 433 -7.866 2.683 -3.273 1.00 15.00 H new ATOM 0 HB2 SER A 433 -8.521 2.871 -0.845 1.00 15.00 H new ATOM 0 HB3 SER A 433 -8.058 1.195 -0.628 1.00 15.00 H new ATOM 0 HG SER A 433 -5.993 1.740 -0.671 1.00 15.00 H new ATOM 38 N GLU A 434 -6.603 0.778 -4.216 1.00 15.00 N ATOM 39 CA GLU A 434 -5.794 -0.307 -4.755 1.00 15.00 C ATOM 40 C GLU A 434 -4.506 -0.458 -3.958 1.00 15.00 C ATOM 41 O GLU A 434 -3.682 -1.326 -4.246 1.00 15.00 O ATOM 42 CB GLU A 434 -5.486 -0.062 -6.232 1.00 15.00 C ATOM 43 CG GLU A 434 -6.726 -0.069 -7.108 1.00 15.00 C ATOM 44 CD GLU A 434 -6.401 0.040 -8.581 1.00 15.00 C ATOM 45 OE1 GLU A 434 -5.815 -0.917 -9.133 1.00 15.00 O ATOM 46 OE2 GLU A 434 -6.748 1.068 -9.198 1.00 15.00 O1- ATOM 0 H GLU A 434 -6.494 1.669 -4.701 1.00 15.00 H new ATOM 0 HA GLU A 434 -6.361 -1.234 -4.671 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -4.980 0.897 -6.337 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -4.795 -0.828 -6.585 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -7.286 -0.987 -6.931 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.373 0.760 -6.821 1.00 15.00 H new ATOM 53 N TRP A 435 -4.348 0.400 -2.960 1.00 15.00 N ATOM 54 CA TRP A 435 -3.223 0.324 -2.047 1.00 15.00 C ATOM 55 C TRP A 435 -3.737 0.083 -0.634 1.00 15.00 C ATOM 56 O TRP A 435 -4.338 0.974 -0.030 1.00 15.00 O ATOM 57 CB TRP A 435 -2.403 1.621 -2.068 1.00 15.00 C ATOM 58 CG TRP A 435 -1.952 2.049 -3.434 1.00 15.00 C ATOM 59 CD1 TRP A 435 -2.514 3.018 -4.216 1.00 15.00 C ATOM 60 CD2 TRP A 435 -0.845 1.529 -4.177 1.00 15.00 C ATOM 61 NE1 TRP A 435 -1.818 3.137 -5.392 1.00 15.00 N ATOM 62 CE2 TRP A 435 -0.791 2.231 -5.394 1.00 15.00 C ATOM 63 CE3 TRP A 435 0.112 0.543 -3.930 1.00 15.00 C ATOM 64 CZ2 TRP A 435 0.179 1.974 -6.358 1.00 15.00 C ATOM 65 CZ3 TRP A 435 1.069 0.291 -4.894 1.00 15.00 C ATOM 66 CH2 TRP A 435 1.094 1.002 -6.093 1.00 15.00 C ATOM 0 H TRP A 435 -4.994 1.164 -2.763 1.00 15.00 H new ATOM 0 HA TRP A 435 -2.580 -0.497 -2.364 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.000 2.421 -1.629 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -1.526 1.492 -1.433 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.380 3.605 -3.947 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -2.031 3.794 -6.143 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.104 -0.012 -3.003 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 0.205 2.527 -7.285 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 1.812 -0.472 -4.715 1.00 15.00 H new ATOM 0 HH2 TRP A 435 1.855 0.777 -6.826 1.00 15.00 H new ATOM 77 N THR A 436 -3.550 -1.121 -0.121 1.00 15.00 N ATOM 78 CA THR A 436 -3.953 -1.421 1.240 1.00 15.00 C ATOM 79 C THR A 436 -2.773 -1.266 2.190 1.00 15.00 C ATOM 80 O THR A 436 -1.760 -1.955 2.059 1.00 15.00 O ATOM 81 CB THR A 436 -4.550 -2.838 1.357 1.00 15.00 C ATOM 82 OG1 THR A 436 -3.696 -3.796 0.723 1.00 15.00 O ATOM 83 CG2 THR A 436 -5.933 -2.898 0.731 1.00 15.00 C ATOM 0 H THR A 436 -3.125 -1.901 -0.623 1.00 15.00 H new ATOM 0 HA THR A 436 -4.730 -0.709 1.518 1.00 15.00 H new ATOM 0 HB THR A 436 -4.634 -3.077 2.417 1.00 15.00 H new ATOM 0 HG1 THR A 436 -3.523 -4.538 1.339 1.00 15.00 H new ATOM 0 HG21 THR A 436 -6.332 -3.908 0.827 1.00 15.00 H new ATOM 0 HG22 THR A 436 -6.594 -2.197 1.241 1.00 15.00 H new ATOM 0 HG23 THR A 436 -5.867 -2.632 -0.324 1.00 15.00 H new ATOM 91 N GLU A 437 -2.904 -0.353 3.141 1.00 15.00 N ATOM 92 CA GLU A 437 -1.814 -0.050 4.053 1.00 15.00 C ATOM 93 C GLU A 437 -1.884 -0.936 5.287 1.00 15.00 C ATOM 94 O GLU A 437 -2.781 -0.795 6.119 1.00 15.00 O ATOM 95 CB GLU A 437 -1.849 1.426 4.469 1.00 15.00 C ATOM 96 CG GLU A 437 -0.772 1.798 5.478 1.00 15.00 C ATOM 97 CD GLU A 437 -0.835 3.252 5.904 1.00 15.00 C ATOM 98 OE1 GLU A 437 -1.718 3.603 6.709 1.00 15.00 O ATOM 99 OE2 GLU A 437 0.019 4.043 5.456 1.00 15.00 O1- ATOM 0 H GLU A 437 -3.753 0.189 3.300 1.00 15.00 H new ATOM 0 HA GLU A 437 -0.877 -0.246 3.532 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.735 2.048 3.581 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -2.827 1.653 4.893 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -0.872 1.163 6.358 1.00 15.00 H new ATOM 0 HG3 GLU A 437 0.208 1.594 5.047 1.00 15.00 H new ATOM 106 N TYR A 438 -0.956 -1.873 5.380 1.00 15.00 N ATOM 107 CA TYR A 438 -0.836 -2.695 6.566 1.00 15.00 C ATOM 108 C TYR A 438 0.405 -2.278 7.341 1.00 15.00 C ATOM 109 O TYR A 438 1.531 -2.474 6.883 1.00 15.00 O ATOM 110 CB TYR A 438 -0.746 -4.179 6.209 1.00 15.00 C ATOM 111 CG TYR A 438 -1.793 -4.654 5.227 1.00 15.00 C ATOM 112 CD1 TYR A 438 -3.150 -4.552 5.510 1.00 15.00 C ATOM 113 CD2 TYR A 438 -1.417 -5.218 4.015 1.00 15.00 C ATOM 114 CE1 TYR A 438 -4.101 -5.001 4.611 1.00 15.00 C ATOM 115 CE2 TYR A 438 -2.359 -5.664 3.114 1.00 15.00 C ATOM 116 CZ TYR A 438 -3.698 -5.554 3.415 1.00 15.00 C ATOM 117 OH TYR A 438 -4.636 -6.005 2.511 1.00 15.00 O ATOM 0 H TYR A 438 -0.277 -2.081 4.648 1.00 15.00 H new ATOM 0 HA TYR A 438 -1.727 -2.550 7.177 1.00 15.00 H new ATOM 0 HB2 TYR A 438 0.241 -4.380 5.793 1.00 15.00 H new ATOM 0 HB3 TYR A 438 -0.832 -4.765 7.124 1.00 15.00 H new ATOM 0 HD1 TYR A 438 -3.467 -4.116 6.446 1.00 15.00 H new ATOM 0 HD2 TYR A 438 -0.368 -5.309 3.775 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -5.152 -4.919 4.845 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -2.048 -6.098 2.175 1.00 15.00 H new ATOM 0 HH TYR A 438 -4.182 -6.364 1.720 1.00 15.00 H new ATOM 127 N LYS A 439 0.199 -1.674 8.496 1.00 15.00 N ATOM 128 CA LYS A 439 1.307 -1.202 9.307 1.00 15.00 C ATOM 129 C LYS A 439 1.518 -2.116 10.507 1.00 15.00 C ATOM 130 O LYS A 439 0.594 -2.385 11.275 1.00 15.00 O ATOM 131 CB LYS A 439 1.066 0.246 9.756 1.00 15.00 C ATOM 132 CG LYS A 439 -0.231 0.461 10.522 1.00 15.00 C ATOM 133 CD LYS A 439 -0.466 1.933 10.826 1.00 15.00 C ATOM 134 CE LYS A 439 -0.644 2.743 9.552 1.00 15.00 C ATOM 135 NZ LYS A 439 -0.906 4.177 9.836 1.00 15.00 N1+ ATOM 0 H LYS A 439 -0.724 -1.498 8.894 1.00 15.00 H new ATOM 0 HA LYS A 439 2.213 -1.223 8.702 1.00 15.00 H new ATOM 0 HB2 LYS A 439 1.900 0.562 10.382 1.00 15.00 H new ATOM 0 HB3 LYS A 439 1.065 0.890 8.877 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -1.066 0.071 9.940 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -0.201 -0.103 11.454 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -1.351 2.039 11.453 1.00 15.00 H new ATOM 0 HD3 LYS A 439 0.376 2.327 11.394 1.00 15.00 H new ATOM 0 HE2 LYS A 439 0.252 2.653 8.937 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -1.471 2.331 8.973 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -1.021 4.693 8.940 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -1.775 4.266 10.401 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -0.106 4.578 10.366 1.00 15.00 H new ATOM 149 N THR A 440 2.733 -2.615 10.645 1.00 15.00 N ATOM 150 CA THR A 440 3.085 -3.450 11.779 1.00 15.00 C ATOM 151 C THR A 440 3.999 -2.682 12.726 1.00 15.00 C ATOM 152 O THR A 440 4.759 -1.806 12.298 1.00 15.00 O ATOM 153 CB THR A 440 3.766 -4.768 11.332 1.00 15.00 C ATOM 154 OG1 THR A 440 4.180 -5.524 12.478 1.00 15.00 O ATOM 155 CG2 THR A 440 4.967 -4.499 10.443 1.00 15.00 C ATOM 0 H THR A 440 3.494 -2.456 9.985 1.00 15.00 H new ATOM 0 HA THR A 440 2.163 -3.714 12.297 1.00 15.00 H new ATOM 0 HB THR A 440 3.036 -5.339 10.759 1.00 15.00 H new ATOM 0 HG1 THR A 440 4.607 -6.356 12.184 1.00 15.00 H new ATOM 0 HG21 THR A 440 5.421 -5.445 10.148 1.00 15.00 H new ATOM 0 HG22 THR A 440 4.647 -3.957 9.553 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.697 -3.901 10.989 1.00 15.00 H new ATOM 163 N ALA A 441 3.921 -3.011 14.011 1.00 15.00 N ATOM 164 CA ALA A 441 4.724 -2.354 15.036 1.00 15.00 C ATOM 165 C ALA A 441 6.211 -2.663 14.858 1.00 15.00 C ATOM 166 O ALA A 441 7.061 -2.119 15.566 1.00 15.00 O ATOM 167 CB ALA A 441 4.253 -2.772 16.422 1.00 15.00 C ATOM 0 H ALA A 441 3.302 -3.738 14.370 1.00 15.00 H new ATOM 0 HA ALA A 441 4.593 -1.277 14.930 1.00 15.00 H new ATOM 0 HB1 ALA A 441 4.861 -2.275 17.178 1.00 15.00 H new ATOM 0 HB2 ALA A 441 3.208 -2.489 16.552 1.00 15.00 H new ATOM 0 HB3 ALA A 441 4.352 -3.852 16.530 1.00 15.00 H new ATOM 173 N ASP A 442 6.513 -3.536 13.903 1.00 15.00 N ATOM 174 CA ASP A 442 7.894 -3.850 13.542 1.00 15.00 C ATOM 175 C ASP A 442 8.538 -2.664 12.816 1.00 15.00 C ATOM 176 O ASP A 442 9.747 -2.634 12.581 1.00 15.00 O ATOM 177 CB ASP A 442 7.923 -5.105 12.658 1.00 15.00 C ATOM 178 CG ASP A 442 9.322 -5.531 12.256 1.00 15.00 C ATOM 179 OD1 ASP A 442 10.138 -5.831 13.155 1.00 15.00 O ATOM 180 OD2 ASP A 442 9.602 -5.601 11.044 1.00 15.00 O1- ATOM 0 H ASP A 442 5.814 -4.043 13.360 1.00 15.00 H new ATOM 0 HA ASP A 442 8.466 -4.044 14.449 1.00 15.00 H new ATOM 0 HB2 ASP A 442 7.441 -5.925 13.190 1.00 15.00 H new ATOM 0 HB3 ASP A 442 7.336 -4.920 11.759 1.00 15.00 H new ATOM 185 N GLY A 443 7.717 -1.676 12.479 1.00 15.00 N ATOM 186 CA GLY A 443 8.211 -0.506 11.785 1.00 15.00 C ATOM 187 C GLY A 443 8.153 -0.681 10.286 1.00 15.00 C ATOM 188 O GLY A 443 9.008 -0.185 9.554 1.00 15.00 O ATOM 0 H GLY A 443 6.716 -1.666 12.675 1.00 15.00 H new ATOM 0 HA2 GLY A 443 7.621 0.364 12.073 1.00 15.00 H new ATOM 0 HA3 GLY A 443 9.239 -0.309 12.089 1.00 15.00 H new ATOM 192 N LYS A 444 7.136 -1.392 9.833 1.00 15.00 N ATOM 193 CA LYS A 444 6.979 -1.697 8.420 1.00 15.00 C ATOM 194 C LYS A 444 5.565 -1.399 7.950 1.00 15.00 C ATOM 195 O LYS A 444 4.592 -1.872 8.540 1.00 15.00 O ATOM 196 CB LYS A 444 7.292 -3.171 8.167 1.00 15.00 C ATOM 197 CG LYS A 444 8.743 -3.455 7.831 1.00 15.00 C ATOM 198 CD LYS A 444 9.013 -4.949 7.826 1.00 15.00 C ATOM 199 CE LYS A 444 10.318 -5.279 7.126 1.00 15.00 C ATOM 200 NZ LYS A 444 10.725 -6.693 7.347 1.00 15.00 N1+ ATOM 0 H LYS A 444 6.400 -1.772 10.428 1.00 15.00 H new ATOM 0 HA LYS A 444 7.673 -1.069 7.862 1.00 15.00 H new ATOM 0 HB2 LYS A 444 7.018 -3.745 9.052 1.00 15.00 H new ATOM 0 HB3 LYS A 444 6.666 -3.528 7.349 1.00 15.00 H new ATOM 0 HG2 LYS A 444 8.984 -3.034 6.855 1.00 15.00 H new ATOM 0 HG3 LYS A 444 9.392 -2.966 8.558 1.00 15.00 H new ATOM 0 HD2 LYS A 444 9.047 -5.317 8.852 1.00 15.00 H new ATOM 0 HD3 LYS A 444 8.192 -5.466 7.329 1.00 15.00 H new ATOM 0 HE2 LYS A 444 10.213 -5.094 6.057 1.00 15.00 H new ATOM 0 HE3 LYS A 444 11.102 -4.615 7.489 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 11.621 -6.878 6.852 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 10.850 -6.863 8.365 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 9.989 -7.328 6.978 1.00 15.00 H new ATOM 214 N THR A 445 5.454 -0.613 6.895 1.00 15.00 N ATOM 215 CA THR A 445 4.178 -0.409 6.244 1.00 15.00 C ATOM 216 C THR A 445 4.179 -1.115 4.900 1.00 15.00 C ATOM 217 O THR A 445 4.760 -0.622 3.934 1.00 15.00 O ATOM 218 CB THR A 445 3.858 1.087 6.046 1.00 15.00 C ATOM 219 OG1 THR A 445 4.916 1.735 5.322 1.00 15.00 O ATOM 220 CG2 THR A 445 3.667 1.777 7.384 1.00 15.00 C ATOM 0 H THR A 445 6.232 -0.107 6.473 1.00 15.00 H new ATOM 0 HA THR A 445 3.405 -0.826 6.890 1.00 15.00 H new ATOM 0 HB THR A 445 2.933 1.159 5.474 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.204 1.162 4.581 1.00 15.00 H new ATOM 0 HG21 THR A 445 3.442 2.831 7.221 1.00 15.00 H new ATOM 0 HG22 THR A 445 2.842 1.309 7.920 1.00 15.00 H new ATOM 0 HG23 THR A 445 4.580 1.688 7.973 1.00 15.00 H new ATOM 228 N TYR A 446 3.567 -2.285 4.849 1.00 15.00 N ATOM 229 CA TYR A 446 3.521 -3.051 3.619 1.00 15.00 C ATOM 230 C TYR A 446 2.173 -2.879 2.937 1.00 15.00 C ATOM 231 O TYR A 446 1.128 -3.264 3.462 1.00 15.00 O ATOM 232 CB TYR A 446 3.864 -4.530 3.856 1.00 15.00 C ATOM 233 CG TYR A 446 3.158 -5.191 5.024 1.00 15.00 C ATOM 234 CD1 TYR A 446 3.573 -4.966 6.332 1.00 15.00 C ATOM 235 CD2 TYR A 446 2.098 -6.064 4.816 1.00 15.00 C ATOM 236 CE1 TYR A 446 2.952 -5.587 7.395 1.00 15.00 C ATOM 237 CE2 TYR A 446 1.468 -6.686 5.875 1.00 15.00 C ATOM 238 CZ TYR A 446 1.899 -6.443 7.164 1.00 15.00 C ATOM 239 OH TYR A 446 1.281 -7.069 8.222 1.00 15.00 O ATOM 0 H TYR A 446 3.097 -2.723 5.642 1.00 15.00 H new ATOM 0 HA TYR A 446 4.286 -2.662 2.948 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.628 -5.088 2.950 1.00 15.00 H new ATOM 0 HB3 TYR A 446 4.940 -4.614 4.011 1.00 15.00 H new ATOM 0 HD1 TYR A 446 4.397 -4.293 6.519 1.00 15.00 H new ATOM 0 HD2 TYR A 446 1.761 -6.259 3.809 1.00 15.00 H new ATOM 0 HE1 TYR A 446 3.290 -5.403 8.404 1.00 15.00 H new ATOM 0 HE2 TYR A 446 0.642 -7.359 5.696 1.00 15.00 H new ATOM 0 HH TYR A 446 0.557 -7.638 7.888 1.00 15.00 H new ATOM 249 N TYR A 447 2.224 -2.256 1.775 1.00 15.00 N ATOM 250 CA TYR A 447 1.046 -1.949 0.991 1.00 15.00 C ATOM 251 C TYR A 447 0.835 -3.028 -0.057 1.00 15.00 C ATOM 252 O TYR A 447 1.693 -3.244 -0.919 1.00 15.00 O ATOM 253 CB TYR A 447 1.209 -0.587 0.299 1.00 15.00 C ATOM 254 CG TYR A 447 1.413 0.586 1.240 1.00 15.00 C ATOM 255 CD1 TYR A 447 2.559 0.694 2.022 1.00 15.00 C ATOM 256 CD2 TYR A 447 0.462 1.595 1.336 1.00 15.00 C ATOM 257 CE1 TYR A 447 2.748 1.767 2.874 1.00 15.00 C ATOM 258 CE2 TYR A 447 0.648 2.674 2.180 1.00 15.00 C ATOM 259 CZ TYR A 447 1.790 2.753 2.947 1.00 15.00 C ATOM 260 OH TYR A 447 1.979 3.826 3.788 1.00 15.00 O ATOM 0 H TYR A 447 3.095 -1.946 1.345 1.00 15.00 H new ATOM 0 HA TYR A 447 0.182 -1.909 1.654 1.00 15.00 H new ATOM 0 HB2 TYR A 447 2.059 -0.641 -0.381 1.00 15.00 H new ATOM 0 HB3 TYR A 447 0.325 -0.397 -0.310 1.00 15.00 H new ATOM 0 HD1 TYR A 447 3.315 -0.075 1.962 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -0.437 1.535 0.741 1.00 15.00 H new ATOM 0 HE1 TYR A 447 3.641 1.831 3.478 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -0.099 3.452 2.238 1.00 15.00 H new ATOM 0 HH TYR A 447 1.414 3.723 4.582 1.00 15.00 H new ATOM 270 N TYR A 448 -0.293 -3.709 0.011 1.00 15.00 N ATOM 271 CA TYR A 448 -0.607 -4.729 -0.972 1.00 15.00 C ATOM 272 C TYR A 448 -1.358 -4.104 -2.132 1.00 15.00 C ATOM 273 O TYR A 448 -2.418 -3.505 -1.956 1.00 15.00 O ATOM 274 CB TYR A 448 -1.426 -5.867 -0.357 1.00 15.00 C ATOM 275 CG TYR A 448 -1.851 -6.913 -1.367 1.00 15.00 C ATOM 276 CD1 TYR A 448 -0.919 -7.755 -1.964 1.00 15.00 C ATOM 277 CD2 TYR A 448 -3.185 -7.052 -1.727 1.00 15.00 C ATOM 278 CE1 TYR A 448 -1.307 -8.703 -2.895 1.00 15.00 C ATOM 279 CE2 TYR A 448 -3.580 -7.998 -2.654 1.00 15.00 C ATOM 280 CZ TYR A 448 -2.638 -8.821 -3.235 1.00 15.00 C ATOM 281 OH TYR A 448 -3.026 -9.764 -4.157 1.00 15.00 O ATOM 0 H TYR A 448 -1.003 -3.576 0.731 1.00 15.00 H new ATOM 0 HA TYR A 448 0.328 -5.156 -1.333 1.00 15.00 H new ATOM 0 HB2 TYR A 448 -0.839 -6.346 0.426 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -2.313 -5.450 0.120 1.00 15.00 H new ATOM 0 HD1 TYR A 448 0.124 -7.668 -1.697 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.926 -6.410 -1.275 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -0.571 -9.347 -3.353 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.622 -8.092 -2.922 1.00 15.00 H new ATOM 0 HH TYR A 448 -3.997 -9.718 -4.284 1.00 15.00 H new ATOM 291 N ASN A 449 -0.796 -4.236 -3.318 1.00 15.00 N ATOM 292 CA ASN A 449 -1.383 -3.642 -4.501 1.00 15.00 C ATOM 293 C ASN A 449 -1.591 -4.684 -5.580 1.00 15.00 C ATOM 294 O ASN A 449 -0.751 -5.561 -5.785 1.00 15.00 O ATOM 295 CB ASN A 449 -0.491 -2.524 -5.037 1.00 15.00 C ATOM 296 CG ASN A 449 0.887 -3.007 -5.453 1.00 15.00 C ATOM 297 OD1 ASN A 449 1.096 -3.413 -6.595 1.00 15.00 O ATOM 298 ND2 ASN A 449 1.840 -2.953 -4.535 1.00 15.00 N ATOM 0 H ASN A 449 0.068 -4.751 -3.487 1.00 15.00 H new ATOM 0 HA ASN A 449 -2.351 -3.226 -4.221 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -0.979 -2.057 -5.893 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -0.384 -1.755 -4.272 1.00 15.00 H new ATOM 0 HD21 ASN A 449 2.787 -3.254 -4.765 1.00 15.00 H new ATOM 0 HD22 ASN A 449 1.627 -2.610 -3.598 1.00 15.00 H new ATOM 305 N ASN A 450 -2.705 -4.568 -6.286 1.00 15.00 N ATOM 306 CA ASN A 450 -2.987 -5.449 -7.413 1.00 15.00 C ATOM 307 C ASN A 450 -2.241 -4.979 -8.662 1.00 15.00 C ATOM 308 O ASN A 450 -2.381 -5.565 -9.734 1.00 15.00 O ATOM 309 CB ASN A 450 -4.500 -5.534 -7.692 1.00 15.00 C ATOM 310 CG ASN A 450 -5.088 -4.311 -8.395 1.00 15.00 C ATOM 311 OD1 ASN A 450 -6.024 -4.439 -9.186 1.00 15.00 O ATOM 312 ND2 ASN A 450 -4.571 -3.125 -8.109 1.00 15.00 N ATOM 0 H ASN A 450 -3.429 -3.874 -6.100 1.00 15.00 H new ATOM 0 HA ASN A 450 -2.637 -6.447 -7.151 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -4.694 -6.416 -8.303 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -5.023 -5.679 -6.747 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -4.948 -2.285 -8.548 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -3.796 -3.052 -7.450 1.00 15.00 H new ATOM 319 N ARG A 451 -1.435 -3.926 -8.513 1.00 15.00 N ATOM 320 CA ARG A 451 -0.663 -3.403 -9.632 1.00 15.00 C ATOM 321 C ARG A 451 0.471 -4.359 -9.976 1.00 15.00 C ATOM 322 O ARG A 451 0.664 -4.727 -11.133 1.00 15.00 O ATOM 323 CB ARG A 451 -0.104 -2.007 -9.337 1.00 15.00 C ATOM 324 CG ARG A 451 0.573 -1.374 -10.545 1.00 15.00 C ATOM 325 CD ARG A 451 0.963 0.074 -10.295 1.00 15.00 C ATOM 326 NE ARG A 451 2.092 0.209 -9.376 1.00 15.00 N ATOM 327 CZ ARG A 451 2.661 1.377 -9.074 1.00 15.00 C ATOM 328 NH1 ARG A 451 2.210 2.499 -9.623 1.00 15.00 N1+ ATOM 329 NH2 ARG A 451 3.681 1.418 -8.229 1.00 15.00 N ATOM 0 H ARG A 451 -1.303 -3.425 -7.634 1.00 15.00 H new ATOM 0 HA ARG A 451 -1.336 -3.315 -10.485 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -0.914 -1.360 -9.000 1.00 15.00 H new ATOM 0 HB3 ARG A 451 0.612 -2.073 -8.518 1.00 15.00 H new ATOM 0 HG2 ARG A 451 1.463 -1.948 -10.802 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -0.098 -1.424 -11.403 1.00 15.00 H new ATOM 0 HD2 ARG A 451 1.216 0.546 -11.244 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.105 0.611 -9.890 1.00 15.00 H new ATOM 0 HE ARG A 451 2.465 -0.636 -8.942 1.00 15.00 H new ATOM 0 HH11 ARG A 451 1.427 2.468 -10.277 1.00 15.00 H new ATOM 0 HH12 ARG A 451 2.646 3.391 -9.391 1.00 15.00 H new ATOM 0 HH21 ARG A 451 4.031 0.556 -7.810 1.00 15.00 H new ATOM 0 HH22 ARG A 451 4.116 2.311 -7.998 1.00 15.00 H new ATOM 343 N THR A 452 1.233 -4.734 -8.963 1.00 15.00 N ATOM 344 CA THR A 452 2.287 -5.718 -9.126 1.00 15.00 C ATOM 345 C THR A 452 1.895 -7.033 -8.441 1.00 15.00 C ATOM 346 O THR A 452 2.643 -8.008 -8.476 1.00 15.00 O ATOM 347 CB THR A 452 3.613 -5.187 -8.530 1.00 15.00 C ATOM 348 OG1 THR A 452 3.787 -3.808 -8.895 1.00 15.00 O ATOM 349 CG2 THR A 452 4.807 -5.988 -9.035 1.00 15.00 C ATOM 0 H THR A 452 1.140 -4.369 -8.015 1.00 15.00 H new ATOM 0 HA THR A 452 2.428 -5.903 -10.191 1.00 15.00 H new ATOM 0 HB THR A 452 3.560 -5.289 -7.446 1.00 15.00 H new ATOM 0 HG1 THR A 452 4.626 -3.473 -8.516 1.00 15.00 H new ATOM 0 HG21 THR A 452 5.723 -5.590 -8.598 1.00 15.00 H new ATOM 0 HG22 THR A 452 4.692 -7.033 -8.748 1.00 15.00 H new ATOM 0 HG23 THR A 452 4.861 -5.914 -10.121 1.00 15.00 H new ATOM 357 N LEU A 453 0.697 -7.047 -7.830 1.00 15.00 N ATOM 358 CA LEU A 453 0.227 -8.191 -7.037 1.00 15.00 C ATOM 359 C LEU A 453 1.181 -8.446 -5.878 1.00 15.00 C ATOM 360 O LEU A 453 1.252 -9.548 -5.333 1.00 15.00 O ATOM 361 CB LEU A 453 0.086 -9.455 -7.902 1.00 15.00 C ATOM 362 CG LEU A 453 -1.138 -9.500 -8.824 1.00 15.00 C ATOM 363 CD1 LEU A 453 -2.404 -9.163 -8.052 1.00 15.00 C ATOM 364 CD2 LEU A 453 -0.967 -8.568 -10.015 1.00 15.00 C ATOM 0 H LEU A 453 0.035 -6.272 -7.873 1.00 15.00 H new ATOM 0 HA LEU A 453 -0.760 -7.948 -6.643 1.00 15.00 H new ATOM 0 HB2 LEU A 453 0.982 -9.555 -8.514 1.00 15.00 H new ATOM 0 HB3 LEU A 453 0.052 -10.322 -7.242 1.00 15.00 H new ATOM 0 HG LEU A 453 -1.230 -10.516 -9.208 1.00 15.00 H new ATOM 0 HD11 LEU A 453 -3.261 -9.200 -8.724 1.00 15.00 H new ATOM 0 HD12 LEU A 453 -2.542 -9.885 -7.247 1.00 15.00 H new ATOM 0 HD13 LEU A 453 -2.317 -8.162 -7.630 1.00 15.00 H new ATOM 0 HD21 LEU A 453 -1.851 -8.623 -10.650 1.00 15.00 H new ATOM 0 HD22 LEU A 453 -0.837 -7.545 -9.661 1.00 15.00 H new ATOM 0 HD23 LEU A 453 -0.090 -8.868 -10.588 1.00 15.00 H new ATOM 376 N GLU A 454 1.845 -7.382 -5.463 1.00 15.00 N ATOM 377 CA GLU A 454 2.943 -7.475 -4.524 1.00 15.00 C ATOM 378 C GLU A 454 2.688 -6.606 -3.300 1.00 15.00 C ATOM 379 O GLU A 454 2.090 -5.535 -3.398 1.00 15.00 O ATOM 380 CB GLU A 454 4.232 -7.034 -5.224 1.00 15.00 C ATOM 381 CG GLU A 454 5.448 -6.982 -4.317 1.00 15.00 C ATOM 382 CD GLU A 454 6.716 -6.660 -5.074 1.00 15.00 C ATOM 383 OE1 GLU A 454 7.004 -5.466 -5.288 1.00 15.00 O1- ATOM 384 OE2 GLU A 454 7.432 -7.612 -5.458 1.00 15.00 O ATOM 0 H GLU A 454 1.637 -6.431 -5.768 1.00 15.00 H new ATOM 0 HA GLU A 454 3.037 -8.507 -4.187 1.00 15.00 H new ATOM 0 HB2 GLU A 454 4.437 -7.718 -6.048 1.00 15.00 H new ATOM 0 HB3 GLU A 454 4.076 -6.047 -5.660 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.289 -6.231 -3.543 1.00 15.00 H new ATOM 0 HG3 GLU A 454 5.563 -7.941 -3.812 1.00 15.00 H new ATOM 391 N SER A 455 3.143 -7.078 -2.153 1.00 15.00 N ATOM 392 CA SER A 455 3.112 -6.289 -0.939 1.00 15.00 C ATOM 393 C SER A 455 4.432 -5.531 -0.814 1.00 15.00 C ATOM 394 O SER A 455 5.479 -6.129 -0.559 1.00 15.00 O ATOM 395 CB SER A 455 2.883 -7.200 0.272 1.00 15.00 C ATOM 396 OG SER A 455 2.633 -6.456 1.450 1.00 15.00 O ATOM 0 H SER A 455 3.540 -8.010 -2.039 1.00 15.00 H new ATOM 0 HA SER A 455 2.291 -5.572 -0.977 1.00 15.00 H new ATOM 0 HB2 SER A 455 2.040 -7.862 0.074 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.758 -7.833 0.421 1.00 15.00 H new ATOM 0 HG SER A 455 2.502 -5.513 1.219 1.00 15.00 H new ATOM 402 N THR A 456 4.386 -4.227 -1.047 1.00 15.00 N ATOM 403 CA THR A 456 5.593 -3.416 -1.054 1.00 15.00 C ATOM 404 C THR A 456 5.736 -2.634 0.246 1.00 15.00 C ATOM 405 O THR A 456 4.788 -2.016 0.719 1.00 15.00 O ATOM 406 CB THR A 456 5.631 -2.451 -2.267 1.00 15.00 C ATOM 407 OG1 THR A 456 6.800 -1.623 -2.203 1.00 15.00 O ATOM 408 CG2 THR A 456 4.379 -1.576 -2.340 1.00 15.00 C ATOM 0 H THR A 456 3.527 -3.710 -1.233 1.00 15.00 H new ATOM 0 HA THR A 456 6.436 -4.101 -1.144 1.00 15.00 H new ATOM 0 HB THR A 456 5.663 -3.062 -3.169 1.00 15.00 H new ATOM 0 HG1 THR A 456 6.815 -1.019 -2.974 1.00 15.00 H new ATOM 0 HG21 THR A 456 4.447 -0.915 -3.204 1.00 15.00 H new ATOM 0 HG22 THR A 456 3.497 -2.210 -2.436 1.00 15.00 H new ATOM 0 HG23 THR A 456 4.299 -0.979 -1.432 1.00 15.00 H new ATOM 416 N PHE A 457 6.929 -2.668 0.821 1.00 15.00 N ATOM 417 CA PHE A 457 7.192 -1.995 2.087 1.00 15.00 C ATOM 418 C PHE A 457 7.502 -0.519 1.866 1.00 15.00 C ATOM 419 O PHE A 457 7.809 0.213 2.810 1.00 15.00 O ATOM 420 CB PHE A 457 8.355 -2.672 2.812 1.00 15.00 C ATOM 421 CG PHE A 457 8.060 -4.081 3.237 1.00 15.00 C ATOM 422 CD1 PHE A 457 8.307 -5.147 2.387 1.00 15.00 C ATOM 423 CD2 PHE A 457 7.536 -4.336 4.492 1.00 15.00 C ATOM 424 CE1 PHE A 457 8.035 -6.444 2.784 1.00 15.00 C ATOM 425 CE2 PHE A 457 7.263 -5.629 4.894 1.00 15.00 C ATOM 426 CZ PHE A 457 7.511 -6.684 4.038 1.00 15.00 C ATOM 0 H PHE A 457 7.734 -3.157 0.430 1.00 15.00 H new ATOM 0 HA PHE A 457 6.296 -2.068 2.703 1.00 15.00 H new ATOM 0 HB2 PHE A 457 9.228 -2.674 2.159 1.00 15.00 H new ATOM 0 HB3 PHE A 457 8.616 -2.083 3.691 1.00 15.00 H new ATOM 0 HD1 PHE A 457 8.716 -4.963 1.404 1.00 15.00 H new ATOM 0 HD2 PHE A 457 7.338 -3.515 5.165 1.00 15.00 H new ATOM 0 HE1 PHE A 457 8.232 -7.267 2.114 1.00 15.00 H new ATOM 0 HE2 PHE A 457 6.856 -5.815 5.877 1.00 15.00 H new ATOM 0 HZ PHE A 457 7.295 -7.695 4.349 1.00 15.00 H new ATOM 436 N GLU A 458 7.420 -0.085 0.618 1.00 15.00 N ATOM 437 CA GLU A 458 7.665 1.302 0.281 1.00 15.00 C ATOM 438 C GLU A 458 6.343 2.021 0.070 1.00 15.00 C ATOM 439 O GLU A 458 5.389 1.438 -0.444 1.00 15.00 O ATOM 440 CB GLU A 458 8.531 1.401 -0.976 1.00 15.00 C ATOM 441 CG GLU A 458 9.044 2.805 -1.239 1.00 15.00 C ATOM 442 CD GLU A 458 9.750 3.385 -0.030 1.00 15.00 C ATOM 443 OE1 GLU A 458 10.965 3.142 0.127 1.00 15.00 O1- ATOM 444 OE2 GLU A 458 9.087 4.065 0.782 1.00 15.00 O ATOM 0 H GLU A 458 7.185 -0.678 -0.178 1.00 15.00 H new ATOM 0 HA GLU A 458 8.200 1.777 1.104 1.00 15.00 H new ATOM 0 HB2 GLU A 458 9.379 0.723 -0.879 1.00 15.00 H new ATOM 0 HB3 GLU A 458 7.951 1.066 -1.836 1.00 15.00 H new ATOM 0 HG2 GLU A 458 9.730 2.788 -2.086 1.00 15.00 H new ATOM 0 HG3 GLU A 458 8.210 3.450 -1.516 1.00 15.00 H new ATOM 451 N LYS A 459 6.296 3.284 0.455 1.00 15.00 N ATOM 452 CA LYS A 459 5.082 4.069 0.331 1.00 15.00 C ATOM 453 C LYS A 459 4.919 4.583 -1.095 1.00 15.00 C ATOM 454 O LYS A 459 5.745 5.356 -1.581 1.00 15.00 O ATOM 455 CB LYS A 459 5.098 5.234 1.320 1.00 15.00 C ATOM 456 CG LYS A 459 5.212 4.793 2.769 1.00 15.00 C ATOM 457 CD LYS A 459 5.060 5.966 3.720 1.00 15.00 C ATOM 458 CE LYS A 459 5.076 5.510 5.169 1.00 15.00 C ATOM 459 NZ LYS A 459 4.088 4.426 5.415 1.00 15.00 N1+ ATOM 0 H LYS A 459 7.086 3.788 0.857 1.00 15.00 H new ATOM 0 HA LYS A 459 4.232 3.428 0.564 1.00 15.00 H new ATOM 0 HB2 LYS A 459 5.933 5.892 1.081 1.00 15.00 H new ATOM 0 HB3 LYS A 459 4.186 5.819 1.196 1.00 15.00 H new ATOM 0 HG2 LYS A 459 4.447 4.047 2.985 1.00 15.00 H new ATOM 0 HG3 LYS A 459 6.178 4.315 2.930 1.00 15.00 H new ATOM 0 HD2 LYS A 459 5.867 6.679 3.552 1.00 15.00 H new ATOM 0 HD3 LYS A 459 4.126 6.487 3.511 1.00 15.00 H new ATOM 0 HE2 LYS A 459 6.074 5.158 5.429 1.00 15.00 H new ATOM 0 HE3 LYS A 459 4.857 6.357 5.820 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 3.602 4.597 6.318 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 3.390 4.411 4.644 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 4.580 3.510 5.455 1.00 15.00 H new ATOM 473 N PRO A 460 3.856 4.143 -1.784 1.00 15.00 N ATOM 474 CA PRO A 460 3.584 4.556 -3.160 1.00 15.00 C ATOM 475 C PRO A 460 3.303 6.052 -3.268 1.00 15.00 C ATOM 476 O PRO A 460 2.478 6.601 -2.535 1.00 15.00 O ATOM 477 CB PRO A 460 2.349 3.738 -3.560 1.00 15.00 C ATOM 478 CG PRO A 460 1.738 3.275 -2.283 1.00 15.00 C ATOM 479 CD PRO A 460 2.847 3.202 -1.272 1.00 15.00 C ATOM 0 HA PRO A 460 4.441 4.380 -3.810 1.00 15.00 H new ATOM 0 HB2 PRO A 460 1.647 4.344 -4.132 1.00 15.00 H new ATOM 0 HB3 PRO A 460 2.627 2.893 -4.190 1.00 15.00 H new ATOM 0 HG2 PRO A 460 0.960 3.964 -1.954 1.00 15.00 H new ATOM 0 HG3 PRO A 460 1.267 2.300 -2.411 1.00 15.00 H new ATOM 0 HD2 PRO A 460 2.501 3.488 -0.279 1.00 15.00 H new ATOM 0 HD3 PRO A 460 3.248 2.192 -1.191 1.00 15.00 H new ATOM 487 N GLN A 461 3.979 6.696 -4.208 1.00 15.00 N ATOM 488 CA GLN A 461 3.864 8.134 -4.402 1.00 15.00 C ATOM 489 C GLN A 461 2.572 8.468 -5.147 1.00 15.00 C ATOM 490 O GLN A 461 2.131 9.617 -5.184 1.00 15.00 O ATOM 491 CB GLN A 461 5.075 8.646 -5.184 1.00 15.00 C ATOM 492 CG GLN A 461 5.134 10.158 -5.319 1.00 15.00 C ATOM 493 CD GLN A 461 6.219 10.613 -6.271 1.00 15.00 C ATOM 494 OE1 GLN A 461 6.790 11.692 -6.113 1.00 15.00 O ATOM 495 NE2 GLN A 461 6.506 9.804 -7.275 1.00 15.00 N ATOM 0 H GLN A 461 4.621 6.238 -4.856 1.00 15.00 H new ATOM 0 HA GLN A 461 3.836 8.623 -3.428 1.00 15.00 H new ATOM 0 HB2 GLN A 461 5.984 8.300 -4.692 1.00 15.00 H new ATOM 0 HB3 GLN A 461 5.064 8.203 -6.180 1.00 15.00 H new ATOM 0 HG2 GLN A 461 4.170 10.526 -5.670 1.00 15.00 H new ATOM 0 HG3 GLN A 461 5.307 10.601 -4.338 1.00 15.00 H new ATOM 0 HE21 GLN A 461 6.011 8.917 -7.373 1.00 15.00 H new ATOM 0 HE22 GLN A 461 7.222 10.066 -7.952 1.00 15.00 H new ATOM 504 N GLU A 462 1.979 7.451 -5.756 1.00 15.00 N ATOM 505 CA GLU A 462 0.720 7.610 -6.471 1.00 15.00 C ATOM 506 C GLU A 462 -0.466 7.463 -5.519 1.00 15.00 C ATOM 507 O GLU A 462 -1.625 7.491 -5.938 1.00 15.00 O ATOM 508 CB GLU A 462 0.610 6.606 -7.630 1.00 15.00 C ATOM 509 CG GLU A 462 1.059 5.188 -7.292 1.00 15.00 C ATOM 510 CD GLU A 462 2.560 5.000 -7.402 1.00 15.00 C ATOM 511 OE1 GLU A 462 3.049 4.723 -8.515 1.00 15.00 O1- ATOM 512 OE2 GLU A 462 3.260 5.125 -6.378 1.00 15.00 O ATOM 0 H GLU A 462 2.352 6.502 -5.769 1.00 15.00 H new ATOM 0 HA GLU A 462 0.701 8.615 -6.893 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -0.426 6.573 -7.967 1.00 15.00 H new ATOM 0 HB3 GLU A 462 1.206 6.971 -8.466 1.00 15.00 H new ATOM 0 HG2 GLU A 462 0.741 4.944 -6.278 1.00 15.00 H new ATOM 0 HG3 GLU A 462 0.560 4.486 -7.960 1.00 15.00 H new ATOM 519 N LEU A 463 -0.163 7.324 -4.236 1.00 15.00 N ATOM 520 CA LEU A 463 -1.185 7.253 -3.206 1.00 15.00 C ATOM 521 C LEU A 463 -1.353 8.620 -2.546 1.00 15.00 C ATOM 522 O LEU A 463 -0.371 9.265 -2.171 1.00 15.00 O ATOM 523 CB LEU A 463 -0.808 6.201 -2.158 1.00 15.00 C ATOM 524 CG LEU A 463 -1.802 6.041 -1.003 1.00 15.00 C ATOM 525 CD1 LEU A 463 -3.151 5.555 -1.514 1.00 15.00 C ATOM 526 CD2 LEU A 463 -1.253 5.082 0.042 1.00 15.00 C ATOM 0 H LEU A 463 0.792 7.258 -3.883 1.00 15.00 H new ATOM 0 HA LEU A 463 -2.130 6.963 -3.665 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -0.698 5.238 -2.657 1.00 15.00 H new ATOM 0 HB3 LEU A 463 0.167 6.458 -1.744 1.00 15.00 H new ATOM 0 HG LEU A 463 -1.945 7.017 -0.539 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -3.840 5.449 -0.677 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -3.552 6.277 -2.225 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -3.027 4.591 -2.007 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -1.972 4.980 0.855 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -1.080 4.107 -0.414 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -0.313 5.471 0.435 1.00 15.00 H new ATOM 538 N LYS A 464 -2.595 9.057 -2.408 1.00 15.00 N ATOM 539 CA LYS A 464 -2.885 10.338 -1.781 1.00 15.00 C ATOM 540 C LYS A 464 -3.620 10.140 -0.459 1.00 15.00 C ATOM 541 O LYS A 464 -3.108 9.406 0.404 1.00 15.00 O ATOM 542 CB LYS A 464 -3.718 11.218 -2.720 1.00 15.00 C ATOM 543 CG LYS A 464 -4.926 10.507 -3.322 1.00 15.00 C ATOM 544 CD LYS A 464 -5.975 11.495 -3.818 1.00 15.00 C ATOM 545 CE LYS A 464 -6.956 11.886 -2.714 1.00 15.00 C ATOM 546 NZ LYS A 464 -6.281 12.486 -1.532 1.00 15.00 N1+ ATOM 547 OXT LYS A 464 -4.698 10.746 -0.278 1.00 15.00 O ATOM 0 H LYS A 464 -3.419 8.544 -2.722 1.00 15.00 H new ATOM 0 HA LYS A 464 -1.938 10.838 -1.578 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -4.061 12.095 -2.171 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -3.080 11.577 -3.528 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -4.601 9.876 -4.149 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -5.370 9.850 -2.575 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -5.481 12.389 -4.198 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -6.523 11.055 -4.651 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -7.681 12.596 -3.112 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -7.514 11.004 -2.400 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -6.989 12.945 -0.924 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -5.794 11.740 -0.995 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -5.587 13.193 -1.850 1.00 15.00 H new TER 561 LYS A 464