USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 283 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= -1.55 K(o=-0.72,f=-11!) USER MOD Set 1.2: A 452 THR OG1 : rot 171:sc= 0.828 USER MOD Single : A 430 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 SER OG : rot 46:sc= 0.1 USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 438 TYR OH : rot 180:sc= -0.0176 USER MOD Single : A 439 LYS NZ :NH3+ 162:sc= -0.109 (180deg=-0.53) USER MOD Single : A 440 THR OG1 : rot 49:sc= 1.29 USER MOD Single : A 444 LYS NZ :NH3+ -113:sc= 0.0266 (180deg=-0.0577) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0.0461 USER MOD Single : A 446 TYR OH : rot 180:sc= 0 USER MOD Single : A 447 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= 0.677 K(o=0.68,f=0) USER MOD Single : A 455 SER OG : rot 180:sc= 0 USER MOD Single : A 456 THR OG1 : rot 180:sc= 0.0614 USER MOD Single : A 459 LYS NZ :NH3+ -174:sc= 1.16 (180deg=1.05) USER MOD Single : A 461 GLN :FLIP amide:sc= -0.153 F(o=-1.3,f=-0.15) USER MOD Single : A 464 LYS NZ :NH3+ -164:sc= 1.2 (180deg=0.746) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 428 -3.287 12.909 4.344 1.00 15.00 N ATOM 2 CA GLY A 428 -4.498 13.633 4.808 1.00 15.00 C ATOM 3 C GLY A 428 -5.760 13.099 4.164 1.00 15.00 C ATOM 4 O GLY A 428 -5.718 12.632 3.025 1.00 15.00 O ATOM 0 HA2 GLY A 428 -4.579 13.546 5.891 1.00 15.00 H new ATOM 0 HA3 GLY A 428 -4.396 14.694 4.580 1.00 15.00 H new ATOM 10 N ALA A 429 -6.878 13.174 4.893 1.00 15.00 N ATOM 11 CA ALA A 429 -8.185 12.722 4.402 1.00 15.00 C ATOM 12 C ALA A 429 -8.168 11.239 4.033 1.00 15.00 C ATOM 13 O ALA A 429 -7.891 10.868 2.890 1.00 15.00 O ATOM 14 CB ALA A 429 -8.643 13.568 3.222 1.00 15.00 C ATOM 0 H ALA A 429 -6.903 13.550 5.841 1.00 15.00 H new ATOM 0 HA ALA A 429 -8.901 12.849 5.214 1.00 15.00 H new ATOM 0 HB1 ALA A 429 -9.614 13.214 2.876 1.00 15.00 H new ATOM 0 HB2 ALA A 429 -8.726 14.610 3.532 1.00 15.00 H new ATOM 0 HB3 ALA A 429 -7.917 13.487 2.413 1.00 15.00 H new ATOM 20 N THR A 430 -8.476 10.398 5.004 1.00 15.00 N ATOM 21 CA THR A 430 -8.408 8.958 4.816 1.00 15.00 C ATOM 22 C THR A 430 -9.736 8.288 5.167 1.00 15.00 C ATOM 23 O THR A 430 -10.334 8.581 6.200 1.00 15.00 O ATOM 24 CB THR A 430 -7.268 8.352 5.662 1.00 15.00 C ATOM 25 OG1 THR A 430 -7.188 9.019 6.934 1.00 15.00 O ATOM 26 CG2 THR A 430 -5.934 8.469 4.935 1.00 15.00 C ATOM 0 H THR A 430 -8.777 10.688 5.935 1.00 15.00 H new ATOM 0 HA THR A 430 -8.202 8.773 3.762 1.00 15.00 H new ATOM 0 HB THR A 430 -7.486 7.296 5.822 1.00 15.00 H new ATOM 0 HG1 THR A 430 -6.463 8.627 7.464 1.00 15.00 H new ATOM 0 HG21 THR A 430 -5.145 8.036 5.550 1.00 15.00 H new ATOM 0 HG22 THR A 430 -5.989 7.936 3.986 1.00 15.00 H new ATOM 0 HG23 THR A 430 -5.712 9.520 4.748 1.00 15.00 H new ATOM 34 N ALA A 431 -10.197 7.401 4.292 1.00 15.00 N ATOM 35 CA ALA A 431 -11.437 6.676 4.512 1.00 15.00 C ATOM 36 C ALA A 431 -11.474 5.433 3.637 1.00 15.00 C ATOM 37 O ALA A 431 -11.003 5.471 2.499 1.00 15.00 O ATOM 38 CB ALA A 431 -12.640 7.566 4.222 1.00 15.00 C ATOM 0 H ALA A 431 -9.725 7.168 3.419 1.00 15.00 H new ATOM 0 HA ALA A 431 -11.482 6.373 5.558 1.00 15.00 H new ATOM 0 HB1 ALA A 431 -13.558 7.004 4.393 1.00 15.00 H new ATOM 0 HB2 ALA A 431 -12.618 8.434 4.881 1.00 15.00 H new ATOM 0 HB3 ALA A 431 -12.605 7.898 3.184 1.00 15.00 H new ATOM 44 N VAL A 432 -12.009 4.345 4.194 1.00 15.00 N ATOM 45 CA VAL A 432 -12.162 3.055 3.503 1.00 15.00 C ATOM 46 C VAL A 432 -10.962 2.711 2.618 1.00 15.00 C ATOM 47 O VAL A 432 -11.065 2.606 1.391 1.00 15.00 O ATOM 48 CB VAL A 432 -13.488 2.955 2.698 1.00 15.00 C ATOM 49 CG1 VAL A 432 -14.676 2.928 3.644 1.00 15.00 C ATOM 50 CG2 VAL A 432 -13.643 4.091 1.693 1.00 15.00 C ATOM 0 H VAL A 432 -12.355 4.331 5.153 1.00 15.00 H new ATOM 0 HA VAL A 432 -12.207 2.310 4.297 1.00 15.00 H new ATOM 0 HB VAL A 432 -13.452 2.024 2.132 1.00 15.00 H new ATOM 0 HG11 VAL A 432 -15.599 2.858 3.068 1.00 15.00 H new ATOM 0 HG12 VAL A 432 -14.595 2.065 4.305 1.00 15.00 H new ATOM 0 HG13 VAL A 432 -14.688 3.841 4.239 1.00 15.00 H new ATOM 0 HG21 VAL A 432 -14.585 3.976 1.156 1.00 15.00 H new ATOM 0 HG22 VAL A 432 -13.640 5.045 2.219 1.00 15.00 H new ATOM 0 HG23 VAL A 432 -12.816 4.065 0.984 1.00 15.00 H new ATOM 60 N SER A 433 -9.817 2.531 3.257 1.00 15.00 N ATOM 61 CA SER A 433 -8.586 2.238 2.546 1.00 15.00 C ATOM 62 C SER A 433 -8.497 0.761 2.166 1.00 15.00 C ATOM 63 O SER A 433 -8.421 -0.114 3.030 1.00 15.00 O ATOM 64 CB SER A 433 -7.384 2.647 3.399 1.00 15.00 C ATOM 65 OG SER A 433 -7.514 2.168 4.730 1.00 15.00 O ATOM 0 H SER A 433 -9.716 2.583 4.271 1.00 15.00 H new ATOM 0 HA SER A 433 -8.581 2.814 1.621 1.00 15.00 H new ATOM 0 HB2 SER A 433 -6.469 2.254 2.956 1.00 15.00 H new ATOM 0 HB3 SER A 433 -7.293 3.733 3.407 1.00 15.00 H new ATOM 0 HG SER A 433 -7.796 1.229 4.714 1.00 15.00 H new ATOM 71 N GLU A 434 -8.516 0.493 0.863 1.00 15.00 N ATOM 72 CA GLU A 434 -8.373 -0.867 0.356 1.00 15.00 C ATOM 73 C GLU A 434 -6.943 -1.354 0.551 1.00 15.00 C ATOM 74 O GLU A 434 -6.668 -2.556 0.573 1.00 15.00 O ATOM 75 CB GLU A 434 -8.736 -0.912 -1.128 1.00 15.00 C ATOM 76 CG GLU A 434 -8.836 -2.313 -1.685 1.00 15.00 C ATOM 77 CD GLU A 434 -9.908 -3.129 -0.998 1.00 15.00 C ATOM 78 OE1 GLU A 434 -11.103 -2.909 -1.289 1.00 15.00 O ATOM 79 OE2 GLU A 434 -9.564 -3.977 -0.159 1.00 15.00 O ATOM 0 H GLU A 434 -8.629 1.202 0.138 1.00 15.00 H new ATOM 0 HA GLU A 434 -9.048 -1.520 0.910 1.00 15.00 H new ATOM 0 HB2 GLU A 434 -9.688 -0.403 -1.276 1.00 15.00 H new ATOM 0 HB3 GLU A 434 -7.987 -0.358 -1.694 1.00 15.00 H new ATOM 0 HG2 GLU A 434 -9.049 -2.263 -2.753 1.00 15.00 H new ATOM 0 HG3 GLU A 434 -7.875 -2.815 -1.575 1.00 15.00 H new ATOM 86 N TRP A 435 -6.034 -0.403 0.667 1.00 15.00 N ATOM 87 CA TRP A 435 -4.638 -0.715 0.884 1.00 15.00 C ATOM 88 C TRP A 435 -4.239 -0.434 2.310 1.00 15.00 C ATOM 89 O TRP A 435 -4.783 0.449 2.969 1.00 15.00 O ATOM 90 CB TRP A 435 -3.709 0.070 -0.018 1.00 15.00 C ATOM 91 CG TRP A 435 -3.903 -0.173 -1.488 1.00 15.00 C ATOM 92 CD1 TRP A 435 -4.925 0.282 -2.275 1.00 15.00 C ATOM 93 CD2 TRP A 435 -3.037 -0.915 -2.353 1.00 15.00 C ATOM 94 NE1 TRP A 435 -4.747 -0.147 -3.566 1.00 15.00 N ATOM 95 CE2 TRP A 435 -3.596 -0.875 -3.644 1.00 15.00 C ATOM 96 CE3 TRP A 435 -1.845 -1.608 -2.164 1.00 15.00 C ATOM 97 CZ2 TRP A 435 -3.000 -1.501 -4.737 1.00 15.00 C ATOM 98 CZ3 TRP A 435 -1.254 -2.231 -3.247 1.00 15.00 C ATOM 99 CH2 TRP A 435 -1.832 -2.174 -4.521 1.00 15.00 C ATOM 0 H TRP A 435 -6.241 0.594 0.614 1.00 15.00 H new ATOM 0 HA TRP A 435 -4.538 -1.776 0.653 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -3.845 1.133 0.181 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -2.679 -0.174 0.243 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -5.750 0.889 -1.931 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -5.376 0.048 -4.345 1.00 15.00 H new ATOM 0 HE3 TRP A 435 -1.389 -1.658 -1.186 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -3.446 -1.455 -5.720 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 -0.329 -2.772 -3.108 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -1.345 -2.671 -5.347 1.00 15.00 H new ATOM 110 N THR A 436 -3.280 -1.194 2.761 1.00 15.00 N ATOM 111 CA THR A 436 -2.729 -1.053 4.079 1.00 15.00 C ATOM 112 C THR A 436 -1.204 -0.994 3.992 1.00 15.00 C ATOM 113 O THR A 436 -0.600 -1.739 3.218 1.00 15.00 O ATOM 114 CB THR A 436 -3.169 -2.256 4.895 1.00 15.00 C ATOM 115 OG1 THR A 436 -4.600 -2.267 4.995 1.00 15.00 O ATOM 116 CG2 THR A 436 -2.549 -2.265 6.281 1.00 15.00 C ATOM 0 H THR A 436 -2.853 -1.941 2.213 1.00 15.00 H new ATOM 0 HA THR A 436 -3.078 -0.135 4.551 1.00 15.00 H new ATOM 0 HB THR A 436 -2.824 -3.153 4.382 1.00 15.00 H new ATOM 0 HG1 THR A 436 -4.885 -3.044 5.520 1.00 15.00 H new ATOM 0 HG21 THR A 436 -2.892 -3.143 6.828 1.00 15.00 H new ATOM 0 HG22 THR A 436 -1.463 -2.294 6.194 1.00 15.00 H new ATOM 0 HG23 THR A 436 -2.846 -1.364 6.818 1.00 15.00 H new ATOM 124 N GLU A 437 -0.583 -0.110 4.754 1.00 15.00 N ATOM 125 CA GLU A 437 0.857 0.070 4.665 1.00 15.00 C ATOM 126 C GLU A 437 1.559 -0.341 5.962 1.00 15.00 C ATOM 127 O GLU A 437 1.179 0.071 7.059 1.00 15.00 O ATOM 128 CB GLU A 437 1.193 1.521 4.276 1.00 15.00 C ATOM 129 CG GLU A 437 1.068 2.557 5.387 1.00 15.00 C ATOM 130 CD GLU A 437 -0.314 2.636 6.020 1.00 15.00 C ATOM 131 OE1 GLU A 437 -1.323 2.582 5.290 1.00 15.00 O ATOM 132 OE2 GLU A 437 -0.393 2.776 7.257 1.00 15.00 O ATOM 0 H GLU A 437 -1.048 0.490 5.436 1.00 15.00 H new ATOM 0 HA GLU A 437 1.232 -0.588 3.881 1.00 15.00 H new ATOM 0 HB2 GLU A 437 2.214 1.547 3.895 1.00 15.00 H new ATOM 0 HB3 GLU A 437 0.539 1.817 3.455 1.00 15.00 H new ATOM 0 HG2 GLU A 437 1.798 2.329 6.164 1.00 15.00 H new ATOM 0 HG3 GLU A 437 1.327 3.536 4.985 1.00 15.00 H new ATOM 139 N TYR A 438 2.583 -1.168 5.820 1.00 15.00 N ATOM 140 CA TYR A 438 3.392 -1.608 6.953 1.00 15.00 C ATOM 141 C TYR A 438 4.858 -1.302 6.685 1.00 15.00 C ATOM 142 O TYR A 438 5.353 -1.577 5.592 1.00 15.00 O ATOM 143 CB TYR A 438 3.252 -3.116 7.187 1.00 15.00 C ATOM 144 CG TYR A 438 1.848 -3.593 7.482 1.00 15.00 C ATOM 145 CD1 TYR A 438 1.225 -3.277 8.682 1.00 15.00 C ATOM 146 CD2 TYR A 438 1.159 -4.380 6.571 1.00 15.00 C ATOM 147 CE1 TYR A 438 -0.048 -3.734 8.963 1.00 15.00 C ATOM 148 CE2 TYR A 438 -0.115 -4.838 6.845 1.00 15.00 C ATOM 149 CZ TYR A 438 -0.715 -4.513 8.041 1.00 15.00 C ATOM 150 OH TYR A 438 -1.985 -4.968 8.317 1.00 15.00 O ATOM 0 H TYR A 438 2.878 -1.553 4.923 1.00 15.00 H new ATOM 0 HA TYR A 438 3.040 -1.076 7.837 1.00 15.00 H new ATOM 0 HB2 TYR A 438 3.619 -3.640 6.305 1.00 15.00 H new ATOM 0 HB3 TYR A 438 3.897 -3.400 8.018 1.00 15.00 H new ATOM 0 HD1 TYR A 438 1.743 -2.665 9.406 1.00 15.00 H new ATOM 0 HD2 TYR A 438 1.626 -4.639 5.632 1.00 15.00 H new ATOM 0 HE1 TYR A 438 -0.519 -3.482 9.902 1.00 15.00 H new ATOM 0 HE2 TYR A 438 -0.638 -5.449 6.124 1.00 15.00 H new ATOM 0 HH TYR A 438 -2.312 -5.502 7.563 1.00 15.00 H new ATOM 160 N LYS A 439 5.554 -0.759 7.676 1.00 15.00 N ATOM 161 CA LYS A 439 6.986 -0.519 7.539 1.00 15.00 C ATOM 162 C LYS A 439 7.734 -1.757 8.018 1.00 15.00 C ATOM 163 O LYS A 439 7.720 -2.097 9.202 1.00 15.00 O ATOM 164 CB LYS A 439 7.435 0.735 8.312 1.00 15.00 C ATOM 165 CG LYS A 439 8.839 1.234 7.938 1.00 15.00 C ATOM 166 CD LYS A 439 8.873 2.050 6.630 1.00 15.00 C ATOM 167 CE LYS A 439 8.308 3.451 6.790 1.00 15.00 C ATOM 168 NZ LYS A 439 9.015 4.220 7.848 1.00 15.00 N ATOM 0 H LYS A 439 5.157 -0.479 8.573 1.00 15.00 H new ATOM 0 HA LYS A 439 7.216 -0.331 6.490 1.00 15.00 H new ATOM 0 HB2 LYS A 439 6.717 1.535 8.133 1.00 15.00 H new ATOM 0 HB3 LYS A 439 7.411 0.518 9.380 1.00 15.00 H new ATOM 0 HG2 LYS A 439 9.226 1.849 8.751 1.00 15.00 H new ATOM 0 HG3 LYS A 439 9.506 0.378 7.840 1.00 15.00 H new ATOM 0 HD2 LYS A 439 9.902 2.117 6.277 1.00 15.00 H new ATOM 0 HD3 LYS A 439 8.307 1.521 5.863 1.00 15.00 H new ATOM 0 HE2 LYS A 439 8.385 3.983 5.842 1.00 15.00 H new ATOM 0 HE3 LYS A 439 7.248 3.388 7.035 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 8.823 5.235 7.726 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 8.679 3.914 8.783 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 10.038 4.050 7.776 1.00 15.00 H new ATOM 182 N THR A 440 8.356 -2.430 7.069 1.00 15.00 N ATOM 183 CA THR A 440 8.995 -3.708 7.293 1.00 15.00 C ATOM 184 C THR A 440 10.447 -3.530 7.705 1.00 15.00 C ATOM 185 O THR A 440 11.060 -2.518 7.383 1.00 15.00 O ATOM 186 CB THR A 440 8.897 -4.598 6.040 1.00 15.00 C ATOM 187 OG1 THR A 440 9.233 -3.854 4.860 1.00 15.00 O ATOM 188 CG2 THR A 440 7.491 -5.149 5.886 1.00 15.00 C ATOM 0 H THR A 440 8.431 -2.098 6.108 1.00 15.00 H new ATOM 0 HA THR A 440 8.468 -4.203 8.109 1.00 15.00 H new ATOM 0 HB THR A 440 9.602 -5.420 6.164 1.00 15.00 H new ATOM 0 HG1 THR A 440 10.070 -3.367 5.008 1.00 15.00 H new ATOM 0 HG21 THR A 440 7.441 -5.775 4.995 1.00 15.00 H new ATOM 0 HG22 THR A 440 7.235 -5.744 6.763 1.00 15.00 H new ATOM 0 HG23 THR A 440 6.785 -4.324 5.789 1.00 15.00 H new ATOM 196 N ALA A 441 10.951 -4.484 8.490 1.00 15.00 N ATOM 197 CA ALA A 441 12.317 -4.458 9.031 1.00 15.00 C ATOM 198 C ALA A 441 13.402 -4.109 7.994 1.00 15.00 C ATOM 199 O ALA A 441 14.531 -3.790 8.369 1.00 15.00 O ATOM 200 CB ALA A 441 12.629 -5.799 9.678 1.00 15.00 C ATOM 0 H ALA A 441 10.419 -5.307 8.773 1.00 15.00 H new ATOM 0 HA ALA A 441 12.341 -3.654 9.767 1.00 15.00 H new ATOM 0 HB1 ALA A 441 13.642 -5.782 10.080 1.00 15.00 H new ATOM 0 HB2 ALA A 441 11.921 -5.987 10.485 1.00 15.00 H new ATOM 0 HB3 ALA A 441 12.548 -6.590 8.933 1.00 15.00 H new ATOM 206 N ASP A 442 13.077 -4.162 6.703 1.00 15.00 N ATOM 207 CA ASP A 442 14.020 -3.739 5.662 1.00 15.00 C ATOM 208 C ASP A 442 14.062 -2.209 5.569 1.00 15.00 C ATOM 209 O ASP A 442 14.749 -1.633 4.721 1.00 15.00 O ATOM 210 CB ASP A 442 13.672 -4.363 4.303 1.00 15.00 C ATOM 211 CG ASP A 442 12.297 -3.991 3.777 1.00 15.00 C ATOM 212 OD1 ASP A 442 11.670 -3.057 4.312 1.00 15.00 O ATOM 213 OD2 ASP A 442 11.840 -4.648 2.814 1.00 15.00 O ATOM 0 H ASP A 442 12.177 -4.490 6.352 1.00 15.00 H new ATOM 0 HA ASP A 442 15.012 -4.096 5.940 1.00 15.00 H new ATOM 0 HB2 ASP A 442 14.422 -4.057 3.573 1.00 15.00 H new ATOM 0 HB3 ASP A 442 13.734 -5.448 4.388 1.00 15.00 H new ATOM 218 N GLY A 443 13.343 -1.571 6.478 1.00 15.00 N ATOM 219 CA GLY A 443 13.410 -0.139 6.643 1.00 15.00 C ATOM 220 C GLY A 443 12.424 0.670 5.816 1.00 15.00 C ATOM 221 O GLY A 443 12.560 1.894 5.760 1.00 15.00 O ATOM 0 H GLY A 443 12.699 -2.036 7.118 1.00 15.00 H new ATOM 0 HA2 GLY A 443 13.249 0.094 7.696 1.00 15.00 H new ATOM 0 HA3 GLY A 443 14.419 0.189 6.394 1.00 15.00 H new ATOM 225 N LYS A 444 11.420 0.050 5.179 1.00 15.00 N ATOM 226 CA LYS A 444 10.357 0.867 4.579 1.00 15.00 C ATOM 227 C LYS A 444 8.998 0.163 4.530 1.00 15.00 C ATOM 228 O LYS A 444 8.844 -0.988 4.917 1.00 15.00 O ATOM 229 CB LYS A 444 10.584 1.245 3.176 1.00 15.00 C ATOM 230 CG LYS A 444 12.024 1.398 2.708 1.00 15.00 C ATOM 231 CD LYS A 444 12.082 1.989 1.306 1.00 15.00 C ATOM 232 CE LYS A 444 12.853 1.103 0.340 1.00 15.00 C ATOM 233 NZ LYS A 444 12.174 -0.200 0.114 1.00 15.00 N ATOM 0 H LYS A 444 11.322 -0.959 5.069 1.00 15.00 H new ATOM 0 HA LYS A 444 10.368 1.734 5.239 1.00 15.00 H new ATOM 0 HB2 LYS A 444 10.104 0.497 2.545 1.00 15.00 H new ATOM 0 HB3 LYS A 444 10.071 2.190 2.996 1.00 15.00 H new ATOM 0 HG2 LYS A 444 12.569 2.040 3.400 1.00 15.00 H new ATOM 0 HG3 LYS A 444 12.519 0.427 2.718 1.00 15.00 H new ATOM 0 HD2 LYS A 444 11.068 2.134 0.933 1.00 15.00 H new ATOM 0 HD3 LYS A 444 12.551 2.972 1.347 1.00 15.00 H new ATOM 0 HE2 LYS A 444 12.969 1.621 -0.612 1.00 15.00 H new ATOM 0 HE3 LYS A 444 13.855 0.926 0.731 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 12.752 -0.967 0.514 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 11.243 -0.191 0.576 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 12.052 -0.355 -0.907 1.00 15.00 H new ATOM 247 N THR A 445 8.022 0.930 4.028 1.00 15.00 N ATOM 248 CA THR A 445 6.623 0.530 3.961 1.00 15.00 C ATOM 249 C THR A 445 6.242 -0.013 2.600 1.00 15.00 C ATOM 250 O THR A 445 6.647 0.518 1.566 1.00 15.00 O ATOM 251 CB THR A 445 5.684 1.715 4.244 1.00 15.00 C ATOM 252 OG1 THR A 445 6.244 2.920 3.704 1.00 15.00 O ATOM 253 CG2 THR A 445 5.415 1.900 5.726 1.00 15.00 C ATOM 0 H THR A 445 8.193 1.863 3.652 1.00 15.00 H new ATOM 0 HA THR A 445 6.512 -0.247 4.718 1.00 15.00 H new ATOM 0 HB THR A 445 4.731 1.493 3.763 1.00 15.00 H new ATOM 0 HG1 THR A 445 5.641 3.671 3.886 1.00 15.00 H new ATOM 0 HG21 THR A 445 4.747 2.749 5.871 1.00 15.00 H new ATOM 0 HG22 THR A 445 4.950 0.999 6.126 1.00 15.00 H new ATOM 0 HG23 THR A 445 6.355 2.085 6.246 1.00 15.00 H new ATOM 261 N TYR A 446 5.415 -1.033 2.617 1.00 15.00 N ATOM 262 CA TYR A 446 4.884 -1.609 1.398 1.00 15.00 C ATOM 263 C TYR A 446 3.368 -1.539 1.453 1.00 15.00 C ATOM 264 O TYR A 446 2.773 -1.672 2.526 1.00 15.00 O ATOM 265 CB TYR A 446 5.355 -3.061 1.213 1.00 15.00 C ATOM 266 CG TYR A 446 4.649 -4.076 2.089 1.00 15.00 C ATOM 267 CD1 TYR A 446 5.099 -4.361 3.373 1.00 15.00 C ATOM 268 CD2 TYR A 446 3.534 -4.757 1.621 1.00 15.00 C ATOM 269 CE1 TYR A 446 4.455 -5.298 4.160 1.00 15.00 C ATOM 270 CE2 TYR A 446 2.886 -5.690 2.401 1.00 15.00 C ATOM 271 CZ TYR A 446 3.350 -5.959 3.667 1.00 15.00 C ATOM 272 OH TYR A 446 2.708 -6.895 4.442 1.00 15.00 O ATOM 0 H TYR A 446 5.091 -1.487 3.471 1.00 15.00 H new ATOM 0 HA TYR A 446 5.252 -1.043 0.542 1.00 15.00 H new ATOM 0 HB2 TYR A 446 5.215 -3.343 0.169 1.00 15.00 H new ATOM 0 HB3 TYR A 446 6.425 -3.109 1.415 1.00 15.00 H new ATOM 0 HD1 TYR A 446 5.964 -3.843 3.761 1.00 15.00 H new ATOM 0 HD2 TYR A 446 3.167 -4.552 0.626 1.00 15.00 H new ATOM 0 HE1 TYR A 446 4.816 -5.511 5.155 1.00 15.00 H new ATOM 0 HE2 TYR A 446 2.018 -6.207 2.020 1.00 15.00 H new ATOM 0 HH TYR A 446 1.949 -7.266 3.945 1.00 15.00 H new ATOM 282 N TYR A 447 2.745 -1.334 0.311 1.00 15.00 N ATOM 283 CA TYR A 447 1.302 -1.222 0.253 1.00 15.00 C ATOM 284 C TYR A 447 0.674 -2.563 -0.106 1.00 15.00 C ATOM 285 O TYR A 447 0.985 -3.151 -1.142 1.00 15.00 O ATOM 286 CB TYR A 447 0.898 -0.137 -0.747 1.00 15.00 C ATOM 287 CG TYR A 447 1.453 1.223 -0.395 1.00 15.00 C ATOM 288 CD1 TYR A 447 1.166 1.809 0.831 1.00 15.00 C ATOM 289 CD2 TYR A 447 2.273 1.916 -1.276 1.00 15.00 C ATOM 290 CE1 TYR A 447 1.675 3.049 1.171 1.00 15.00 C ATOM 291 CE2 TYR A 447 2.788 3.156 -0.946 1.00 15.00 C ATOM 292 CZ TYR A 447 2.488 3.719 0.277 1.00 15.00 C ATOM 293 OH TYR A 447 2.998 4.957 0.604 1.00 15.00 O ATOM 0 H TYR A 447 3.215 -1.242 -0.590 1.00 15.00 H new ATOM 0 HA TYR A 447 0.931 -0.934 1.237 1.00 15.00 H new ATOM 0 HB2 TYR A 447 1.245 -0.419 -1.741 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.189 -0.079 -0.793 1.00 15.00 H new ATOM 0 HD1 TYR A 447 0.533 1.286 1.533 1.00 15.00 H new ATOM 0 HD2 TYR A 447 2.512 1.479 -2.234 1.00 15.00 H new ATOM 0 HE1 TYR A 447 1.439 3.490 2.128 1.00 15.00 H new ATOM 0 HE2 TYR A 447 3.423 3.682 -1.643 1.00 15.00 H new ATOM 0 HH TYR A 447 3.550 5.289 -0.134 1.00 15.00 H new ATOM 303 N TYR A 448 -0.193 -3.041 0.774 1.00 15.00 N ATOM 304 CA TYR A 448 -0.886 -4.306 0.584 1.00 15.00 C ATOM 305 C TYR A 448 -2.349 -4.062 0.235 1.00 15.00 C ATOM 306 O TYR A 448 -3.072 -3.405 0.982 1.00 15.00 O ATOM 307 CB TYR A 448 -0.781 -5.141 1.863 1.00 15.00 C ATOM 308 CG TYR A 448 -1.545 -6.451 1.837 1.00 15.00 C ATOM 309 CD1 TYR A 448 -1.021 -7.573 1.206 1.00 15.00 C ATOM 310 CD2 TYR A 448 -2.783 -6.566 2.462 1.00 15.00 C ATOM 311 CE1 TYR A 448 -1.711 -8.771 1.198 1.00 15.00 C ATOM 312 CE2 TYR A 448 -3.474 -7.762 2.461 1.00 15.00 C ATOM 313 CZ TYR A 448 -2.935 -8.859 1.827 1.00 15.00 C ATOM 314 OH TYR A 448 -3.619 -10.054 1.830 1.00 15.00 O ATOM 0 H TYR A 448 -0.436 -2.562 1.641 1.00 15.00 H new ATOM 0 HA TYR A 448 -0.422 -4.848 -0.240 1.00 15.00 H new ATOM 0 HB2 TYR A 448 0.271 -5.355 2.054 1.00 15.00 H new ATOM 0 HB3 TYR A 448 -1.142 -4.543 2.700 1.00 15.00 H new ATOM 0 HD1 TYR A 448 -0.061 -7.508 0.715 1.00 15.00 H new ATOM 0 HD2 TYR A 448 -3.211 -5.706 2.956 1.00 15.00 H new ATOM 0 HE1 TYR A 448 -1.293 -9.634 0.701 1.00 15.00 H new ATOM 0 HE2 TYR A 448 -4.432 -7.836 2.955 1.00 15.00 H new ATOM 0 HH TYR A 448 -4.463 -9.947 2.316 1.00 15.00 H new ATOM 324 N ASN A 449 -2.772 -4.591 -0.901 1.00 15.00 N ATOM 325 CA ASN A 449 -4.153 -4.453 -1.349 1.00 15.00 C ATOM 326 C ASN A 449 -4.939 -5.705 -1.003 1.00 15.00 C ATOM 327 O ASN A 449 -4.509 -6.810 -1.326 1.00 15.00 O ATOM 328 CB ASN A 449 -4.205 -4.222 -2.857 1.00 15.00 C ATOM 329 CG ASN A 449 -5.622 -4.098 -3.371 1.00 15.00 C ATOM 330 OD1 ASN A 449 -6.244 -5.089 -3.744 1.00 15.00 O ATOM 331 ND2 ASN A 449 -6.149 -2.886 -3.383 1.00 15.00 N ATOM 0 H ASN A 449 -2.177 -5.124 -1.535 1.00 15.00 H new ATOM 0 HA ASN A 449 -4.595 -3.595 -0.843 1.00 15.00 H new ATOM 0 HB2 ASN A 449 -3.651 -3.316 -3.103 1.00 15.00 H new ATOM 0 HB3 ASN A 449 -3.707 -5.047 -3.366 1.00 15.00 H new ATOM 0 HD21 ASN A 449 -7.105 -2.749 -3.710 1.00 15.00 H new ATOM 0 HD22 ASN A 449 -5.599 -2.088 -3.065 1.00 15.00 H new ATOM 338 N ASN A 450 -6.101 -5.521 -0.381 1.00 15.00 N ATOM 339 CA ASN A 450 -6.896 -6.642 0.121 1.00 15.00 C ATOM 340 C ASN A 450 -7.724 -7.320 -0.974 1.00 15.00 C ATOM 341 O ASN A 450 -8.220 -8.430 -0.779 1.00 15.00 O ATOM 342 CB ASN A 450 -7.823 -6.185 1.253 1.00 15.00 C ATOM 343 CG ASN A 450 -7.073 -5.817 2.519 1.00 15.00 C ATOM 344 OD1 ASN A 450 -6.770 -6.674 3.353 1.00 15.00 O ATOM 345 ND2 ASN A 450 -6.782 -4.536 2.680 1.00 15.00 N ATOM 0 H ASN A 450 -6.515 -4.604 -0.212 1.00 15.00 H new ATOM 0 HA ASN A 450 -6.185 -7.376 0.499 1.00 15.00 H new ATOM 0 HB2 ASN A 450 -8.402 -5.325 0.917 1.00 15.00 H new ATOM 0 HB3 ASN A 450 -8.534 -6.980 1.476 1.00 15.00 H new ATOM 0 HD21 ASN A 450 -6.289 -4.226 3.518 1.00 15.00 H new ATOM 0 HD22 ASN A 450 -7.050 -3.858 1.966 1.00 15.00 H new ATOM 352 N ARG A 451 -7.885 -6.662 -2.117 1.00 15.00 N ATOM 353 CA ARG A 451 -8.640 -7.248 -3.228 1.00 15.00 C ATOM 354 C ARG A 451 -7.819 -8.335 -3.901 1.00 15.00 C ATOM 355 O ARG A 451 -8.241 -9.485 -4.005 1.00 15.00 O ATOM 356 CB ARG A 451 -9.004 -6.190 -4.277 1.00 15.00 C ATOM 357 CG ARG A 451 -9.829 -5.036 -3.746 1.00 15.00 C ATOM 358 CD ARG A 451 -10.058 -3.977 -4.815 1.00 15.00 C ATOM 359 NE ARG A 451 -8.801 -3.437 -5.348 1.00 15.00 N ATOM 360 CZ ARG A 451 -8.513 -2.131 -5.415 1.00 15.00 C ATOM 361 NH1 ARG A 451 -9.367 -1.229 -4.950 1.00 15.00 N ATOM 362 NH2 ARG A 451 -7.356 -1.731 -5.927 1.00 15.00 N ATOM 0 H ARG A 451 -7.509 -5.732 -2.302 1.00 15.00 H new ATOM 0 HA ARG A 451 -9.557 -7.668 -2.815 1.00 15.00 H new ATOM 0 HB2 ARG A 451 -8.085 -5.794 -4.709 1.00 15.00 H new ATOM 0 HB3 ARG A 451 -9.555 -6.672 -5.085 1.00 15.00 H new ATOM 0 HG2 ARG A 451 -10.789 -5.408 -3.389 1.00 15.00 H new ATOM 0 HG3 ARG A 451 -9.323 -4.588 -2.891 1.00 15.00 H new ATOM 0 HD2 ARG A 451 -10.640 -4.408 -5.630 1.00 15.00 H new ATOM 0 HD3 ARG A 451 -10.650 -3.164 -4.396 1.00 15.00 H new ATOM 0 HE ARG A 451 -8.103 -4.098 -5.689 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -10.251 -1.528 -4.538 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -9.140 -0.236 -5.005 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -6.685 -2.419 -6.270 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -7.138 -0.736 -5.978 1.00 15.00 H new ATOM 376 N THR A 452 -6.641 -7.954 -4.359 1.00 15.00 N ATOM 377 CA THR A 452 -5.770 -8.852 -5.094 1.00 15.00 C ATOM 378 C THR A 452 -4.735 -9.499 -4.179 1.00 15.00 C ATOM 379 O THR A 452 -3.992 -10.387 -4.600 1.00 15.00 O ATOM 380 CB THR A 452 -5.059 -8.076 -6.212 1.00 15.00 C ATOM 381 OG1 THR A 452 -4.617 -6.816 -5.695 1.00 15.00 O ATOM 382 CG2 THR A 452 -5.988 -7.840 -7.394 1.00 15.00 C ATOM 0 H THR A 452 -6.262 -7.016 -4.232 1.00 15.00 H new ATOM 0 HA THR A 452 -6.383 -9.645 -5.522 1.00 15.00 H new ATOM 0 HB THR A 452 -4.210 -8.664 -6.559 1.00 15.00 H new ATOM 0 HG1 THR A 452 -4.037 -6.378 -6.352 1.00 15.00 H new ATOM 0 HG21 THR A 452 -5.457 -7.288 -8.170 1.00 15.00 H new ATOM 0 HG22 THR A 452 -6.320 -8.799 -7.793 1.00 15.00 H new ATOM 0 HG23 THR A 452 -6.854 -7.264 -7.067 1.00 15.00 H new ATOM 390 N GLU A 453 -4.708 -9.046 -2.925 1.00 15.00 N ATOM 391 CA GLU A 453 -3.733 -9.505 -1.934 1.00 15.00 C ATOM 392 C GLU A 453 -2.314 -9.213 -2.409 1.00 15.00 C ATOM 393 O GLU A 453 -1.378 -9.951 -2.104 1.00 15.00 O ATOM 394 CB GLU A 453 -3.900 -10.999 -1.648 1.00 15.00 C ATOM 395 CG GLU A 453 -5.244 -11.357 -1.039 1.00 15.00 C ATOM 396 CD GLU A 453 -5.273 -12.773 -0.514 1.00 15.00 C ATOM 397 OE1 GLU A 453 -5.520 -13.707 -1.305 1.00 15.00 O ATOM 398 OE2 GLU A 453 -5.037 -12.966 0.696 1.00 15.00 O ATOM 0 H GLU A 453 -5.362 -8.350 -2.567 1.00 15.00 H new ATOM 0 HA GLU A 453 -3.913 -8.960 -1.007 1.00 15.00 H new ATOM 0 HB2 GLU A 453 -3.773 -11.554 -2.577 1.00 15.00 H new ATOM 0 HB3 GLU A 453 -3.108 -11.322 -0.973 1.00 15.00 H new ATOM 0 HG2 GLU A 453 -5.469 -10.665 -0.227 1.00 15.00 H new ATOM 0 HG3 GLU A 453 -6.025 -11.233 -1.789 1.00 15.00 H new ATOM 405 N GLU A 454 -2.152 -8.091 -3.096 1.00 15.00 N ATOM 406 CA GLU A 454 -0.871 -7.767 -3.715 1.00 15.00 C ATOM 407 C GLU A 454 -0.084 -6.794 -2.846 1.00 15.00 C ATOM 408 O GLU A 454 -0.664 -5.983 -2.121 1.00 15.00 O ATOM 409 CB GLU A 454 -1.071 -7.185 -5.119 1.00 15.00 C ATOM 410 CG GLU A 454 -1.720 -5.811 -5.139 1.00 15.00 C ATOM 411 CD GLU A 454 -1.883 -5.272 -6.545 1.00 15.00 C ATOM 412 OE1 GLU A 454 -0.952 -4.612 -7.046 1.00 15.00 O ATOM 413 OE2 GLU A 454 -2.944 -5.512 -7.158 1.00 15.00 O ATOM 0 H GLU A 454 -2.883 -7.394 -3.239 1.00 15.00 H new ATOM 0 HA GLU A 454 -0.300 -8.691 -3.806 1.00 15.00 H new ATOM 0 HB2 GLU A 454 -0.103 -7.124 -5.616 1.00 15.00 H new ATOM 0 HB3 GLU A 454 -1.685 -7.873 -5.701 1.00 15.00 H new ATOM 0 HG2 GLU A 454 -2.697 -5.866 -4.658 1.00 15.00 H new ATOM 0 HG3 GLU A 454 -1.115 -5.118 -4.554 1.00 15.00 H new ATOM 420 N SER A 455 1.234 -6.884 -2.921 1.00 15.00 N ATOM 421 CA SER A 455 2.106 -5.994 -2.174 1.00 15.00 C ATOM 422 C SER A 455 3.043 -5.256 -3.125 1.00 15.00 C ATOM 423 O SER A 455 3.861 -5.875 -3.804 1.00 15.00 O ATOM 424 CB SER A 455 2.915 -6.792 -1.155 1.00 15.00 C ATOM 425 OG SER A 455 2.072 -7.667 -0.420 1.00 15.00 O ATOM 0 H SER A 455 1.725 -7.569 -3.495 1.00 15.00 H new ATOM 0 HA SER A 455 1.495 -5.262 -1.646 1.00 15.00 H new ATOM 0 HB2 SER A 455 3.687 -7.367 -1.666 1.00 15.00 H new ATOM 0 HB3 SER A 455 3.424 -6.111 -0.473 1.00 15.00 H new ATOM 0 HG SER A 455 2.608 -8.171 0.227 1.00 15.00 H new ATOM 431 N THR A 456 2.915 -3.940 -3.173 1.00 15.00 N ATOM 432 CA THR A 456 3.736 -3.133 -4.060 1.00 15.00 C ATOM 433 C THR A 456 4.355 -1.963 -3.305 1.00 15.00 C ATOM 434 O THR A 456 3.796 -1.478 -2.317 1.00 15.00 O ATOM 435 CB THR A 456 2.934 -2.605 -5.272 1.00 15.00 C ATOM 436 OG1 THR A 456 3.815 -1.950 -6.196 1.00 15.00 O ATOM 437 CG2 THR A 456 1.849 -1.631 -4.838 1.00 15.00 C ATOM 0 H THR A 456 2.252 -3.409 -2.609 1.00 15.00 H new ATOM 0 HA THR A 456 4.528 -3.781 -4.436 1.00 15.00 H new ATOM 0 HB THR A 456 2.459 -3.460 -5.753 1.00 15.00 H new ATOM 0 HG1 THR A 456 3.300 -1.620 -6.961 1.00 15.00 H new ATOM 0 HG21 THR A 456 1.304 -1.279 -5.714 1.00 15.00 H new ATOM 0 HG22 THR A 456 1.159 -2.133 -4.160 1.00 15.00 H new ATOM 0 HG23 THR A 456 2.305 -0.782 -4.329 1.00 15.00 H new ATOM 445 N TRP A 457 5.527 -1.535 -3.753 1.00 15.00 N ATOM 446 CA TRP A 457 6.202 -0.394 -3.157 1.00 15.00 C ATOM 447 C TRP A 457 5.818 0.892 -3.883 1.00 15.00 C ATOM 448 O TRP A 457 6.362 1.965 -3.609 1.00 15.00 O ATOM 449 CB TRP A 457 7.720 -0.579 -3.201 1.00 15.00 C ATOM 450 CG TRP A 457 8.210 -1.801 -2.479 1.00 15.00 C ATOM 451 CD1 TRP A 457 8.387 -3.053 -2.991 1.00 15.00 C ATOM 452 CD2 TRP A 457 8.541 -1.886 -1.093 1.00 15.00 C ATOM 453 NE1 TRP A 457 8.855 -3.898 -2.013 1.00 15.00 N ATOM 454 CE2 TRP A 457 8.948 -3.206 -0.833 1.00 15.00 C ATOM 455 CE3 TRP A 457 8.544 -0.964 -0.051 1.00 15.00 C ATOM 456 CZ2 TRP A 457 9.355 -3.619 0.438 1.00 15.00 C ATOM 457 CZ3 TRP A 457 8.939 -1.377 1.203 1.00 15.00 C ATOM 458 CH2 TRP A 457 9.338 -2.684 1.441 1.00 15.00 C ATOM 0 H TRP A 457 6.030 -1.963 -4.530 1.00 15.00 H new ATOM 0 HA TRP A 457 5.888 -0.322 -2.116 1.00 15.00 H new ATOM 0 HB2 TRP A 457 8.039 -0.633 -4.242 1.00 15.00 H new ATOM 0 HB3 TRP A 457 8.195 0.301 -2.767 1.00 15.00 H new ATOM 0 HD1 TRP A 457 8.189 -3.338 -4.014 1.00 15.00 H new ATOM 0 HE1 TRP A 457 9.094 -4.881 -2.144 1.00 15.00 H new ATOM 0 HE3 TRP A 457 8.242 0.059 -0.222 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 9.671 -4.635 0.623 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 8.938 -0.668 2.018 1.00 15.00 H new ATOM 0 HH2 TRP A 457 9.642 -2.971 2.437 1.00 15.00 H new ATOM 469 N GLU A 458 4.876 0.783 -4.808 1.00 15.00 N ATOM 470 CA GLU A 458 4.433 1.930 -5.584 1.00 15.00 C ATOM 471 C GLU A 458 3.128 2.477 -5.012 1.00 15.00 C ATOM 472 O GLU A 458 2.285 1.716 -4.541 1.00 15.00 O ATOM 473 CB GLU A 458 4.255 1.530 -7.049 1.00 15.00 C ATOM 474 CG GLU A 458 4.135 2.721 -7.984 1.00 15.00 C ATOM 475 CD GLU A 458 5.223 3.746 -7.736 1.00 15.00 C ATOM 476 OE1 GLU A 458 6.397 3.472 -8.070 1.00 15.00 O ATOM 477 OE2 GLU A 458 4.912 4.820 -7.178 1.00 15.00 O ATOM 0 H GLU A 458 4.403 -0.091 -5.039 1.00 15.00 H new ATOM 0 HA GLU A 458 5.188 2.714 -5.528 1.00 15.00 H new ATOM 0 HB2 GLU A 458 5.103 0.918 -7.357 1.00 15.00 H new ATOM 0 HB3 GLU A 458 3.363 0.910 -7.144 1.00 15.00 H new ATOM 0 HG2 GLU A 458 4.188 2.378 -9.017 1.00 15.00 H new ATOM 0 HG3 GLU A 458 3.159 3.189 -7.853 1.00 15.00 H new ATOM 484 N LYS A 459 2.962 3.795 -5.074 1.00 15.00 N ATOM 485 CA LYS A 459 1.806 4.450 -4.472 1.00 15.00 C ATOM 486 C LYS A 459 0.525 4.098 -5.231 1.00 15.00 C ATOM 487 O LYS A 459 0.447 4.277 -6.448 1.00 15.00 O ATOM 488 CB LYS A 459 2.003 5.969 -4.451 1.00 15.00 C ATOM 489 CG LYS A 459 1.113 6.679 -3.442 1.00 15.00 C ATOM 490 CD LYS A 459 1.286 8.189 -3.495 1.00 15.00 C ATOM 491 CE LYS A 459 0.617 8.860 -2.306 1.00 15.00 C ATOM 492 NZ LYS A 459 0.607 10.342 -2.427 1.00 15.00 N ATOM 0 H LYS A 459 3.614 4.430 -5.535 1.00 15.00 H new ATOM 0 HA LYS A 459 1.710 4.092 -3.447 1.00 15.00 H new ATOM 0 HB2 LYS A 459 3.046 6.190 -4.223 1.00 15.00 H new ATOM 0 HB3 LYS A 459 1.803 6.368 -5.445 1.00 15.00 H new ATOM 0 HG2 LYS A 459 0.071 6.426 -3.637 1.00 15.00 H new ATOM 0 HG3 LYS A 459 1.346 6.322 -2.439 1.00 15.00 H new ATOM 0 HD2 LYS A 459 2.348 8.436 -3.506 1.00 15.00 H new ATOM 0 HD3 LYS A 459 0.860 8.574 -4.421 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -0.407 8.498 -2.216 1.00 15.00 H new ATOM 0 HE3 LYS A 459 1.137 8.576 -1.391 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 0.234 10.759 -1.550 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 1.576 10.684 -2.588 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 0.004 10.621 -3.227 1.00 15.00 H new ATOM 506 N PRO A 460 -0.490 3.597 -4.506 1.00 15.00 N ATOM 507 CA PRO A 460 -1.784 3.209 -5.089 1.00 15.00 C ATOM 508 C PRO A 460 -2.494 4.381 -5.762 1.00 15.00 C ATOM 509 O PRO A 460 -2.409 5.521 -5.300 1.00 15.00 O ATOM 510 CB PRO A 460 -2.593 2.732 -3.878 1.00 15.00 C ATOM 511 CG PRO A 460 -1.578 2.397 -2.843 1.00 15.00 C ATOM 512 CD PRO A 460 -0.457 3.366 -3.054 1.00 15.00 C ATOM 0 HA PRO A 460 -1.665 2.456 -5.868 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -3.273 3.508 -3.527 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -3.203 1.864 -4.128 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -1.994 2.491 -1.840 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -1.233 1.369 -2.950 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -0.610 4.289 -2.495 1.00 15.00 H new ATOM 0 HD3 PRO A 460 0.499 2.954 -2.732 1.00 15.00 H new ATOM 520 N GLN A 461 -3.239 4.087 -6.823 1.00 15.00 N ATOM 521 CA GLN A 461 -3.931 5.115 -7.592 1.00 15.00 C ATOM 522 C GLN A 461 -5.126 5.641 -6.808 1.00 15.00 C ATOM 523 O GLN A 461 -5.616 6.742 -7.042 1.00 15.00 O ATOM 524 CB GLN A 461 -4.406 4.546 -8.925 1.00 15.00 C ATOM 525 CG GLN A 461 -4.570 5.593 -10.015 1.00 15.00 C ATOM 526 CD GLN A 461 -3.251 6.220 -10.428 1.00 15.00 C ATOM 527 OE1 GLN A 461 -2.177 5.448 -10.361 1.00 15.00 O flip ATOM 528 NE2 GLN A 461 -3.199 7.386 -10.816 1.00 15.00 N flip ATOM 0 H GLN A 461 -3.379 3.139 -7.171 1.00 15.00 H new ATOM 0 HA GLN A 461 -3.236 5.934 -7.780 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -3.694 3.792 -9.262 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -5.359 4.039 -8.774 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -5.038 5.134 -10.886 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -5.245 6.374 -9.664 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -4.048 7.949 -10.854 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -2.306 7.790 -11.100 1.00 15.00 H new ATOM 537 N GLU A 462 -5.608 4.813 -5.903 1.00 15.00 N ATOM 538 CA GLU A 462 -6.689 5.190 -4.999 1.00 15.00 C ATOM 539 C GLU A 462 -6.152 5.998 -3.816 1.00 15.00 C ATOM 540 O GLU A 462 -6.920 6.459 -2.971 1.00 15.00 O ATOM 541 CB GLU A 462 -7.440 3.945 -4.496 1.00 15.00 C ATOM 542 CG GLU A 462 -6.541 2.812 -4.026 1.00 15.00 C ATOM 543 CD GLU A 462 -6.108 1.893 -5.156 1.00 15.00 C ATOM 544 OE1 GLU A 462 -5.135 2.227 -5.861 1.00 15.00 O ATOM 545 OE2 GLU A 462 -6.723 0.815 -5.318 1.00 15.00 O ATOM 0 H GLU A 462 -5.266 3.861 -5.769 1.00 15.00 H new ATOM 0 HA GLU A 462 -7.388 5.815 -5.555 1.00 15.00 H new ATOM 0 HB2 GLU A 462 -8.093 4.238 -3.674 1.00 15.00 H new ATOM 0 HB3 GLU A 462 -8.081 3.575 -5.296 1.00 15.00 H new ATOM 0 HG2 GLU A 462 -5.657 3.232 -3.547 1.00 15.00 H new ATOM 0 HG3 GLU A 462 -7.066 2.228 -3.270 1.00 15.00 H new ATOM 552 N LEU A 463 -4.839 6.180 -3.773 1.00 15.00 N ATOM 553 CA LEU A 463 -4.197 6.868 -2.660 1.00 15.00 C ATOM 554 C LEU A 463 -3.216 7.923 -3.178 1.00 15.00 C ATOM 555 O LEU A 463 -2.416 8.468 -2.419 1.00 15.00 O ATOM 556 CB LEU A 463 -3.468 5.842 -1.786 1.00 15.00 C ATOM 557 CG LEU A 463 -2.981 6.353 -0.429 1.00 15.00 C ATOM 558 CD1 LEU A 463 -4.157 6.767 0.445 1.00 15.00 C ATOM 559 CD2 LEU A 463 -2.146 5.291 0.267 1.00 15.00 C ATOM 0 H LEU A 463 -4.196 5.860 -4.497 1.00 15.00 H new ATOM 0 HA LEU A 463 -4.955 7.376 -2.064 1.00 15.00 H new ATOM 0 HB2 LEU A 463 -4.135 4.997 -1.617 1.00 15.00 H new ATOM 0 HB3 LEU A 463 -2.609 5.464 -2.341 1.00 15.00 H new ATOM 0 HG LEU A 463 -2.357 7.231 -0.596 1.00 15.00 H new ATOM 0 HD11 LEU A 463 -3.788 7.127 1.405 1.00 15.00 H new ATOM 0 HD12 LEU A 463 -4.716 7.561 -0.050 1.00 15.00 H new ATOM 0 HD13 LEU A 463 -4.810 5.909 0.606 1.00 15.00 H new ATOM 0 HD21 LEU A 463 -1.807 5.669 1.231 1.00 15.00 H new ATOM 0 HD22 LEU A 463 -2.749 4.396 0.420 1.00 15.00 H new ATOM 0 HD23 LEU A 463 -1.282 5.045 -0.351 1.00 15.00 H new ATOM 571 N LYS A 464 -3.318 8.227 -4.469 1.00 15.00 N ATOM 572 CA LYS A 464 -2.395 9.149 -5.132 1.00 15.00 C ATOM 573 C LYS A 464 -2.462 10.561 -4.536 1.00 15.00 C ATOM 574 O LYS A 464 -1.508 10.956 -3.836 1.00 15.00 O ATOM 575 CB LYS A 464 -2.681 9.201 -6.638 1.00 15.00 C ATOM 576 CG LYS A 464 -4.145 9.454 -6.976 1.00 15.00 C ATOM 577 CD LYS A 464 -4.301 10.164 -8.308 1.00 15.00 C ATOM 578 CE LYS A 464 -3.645 11.536 -8.277 1.00 15.00 C ATOM 579 NZ LYS A 464 -4.147 12.373 -7.150 1.00 15.00 N ATOM 580 OXT LYS A 464 -3.457 11.274 -4.786 1.00 15.00 O ATOM 0 H LYS A 464 -4.037 7.845 -5.083 1.00 15.00 H new ATOM 0 HA LYS A 464 -1.387 8.769 -4.968 1.00 15.00 H new ATOM 0 HB2 LYS A 464 -2.073 9.986 -7.087 1.00 15.00 H new ATOM 0 HB3 LYS A 464 -2.371 8.259 -7.090 1.00 15.00 H new ATOM 0 HG2 LYS A 464 -4.681 8.505 -7.005 1.00 15.00 H new ATOM 0 HG3 LYS A 464 -4.601 10.054 -6.189 1.00 15.00 H new ATOM 0 HD2 LYS A 464 -3.854 9.562 -9.099 1.00 15.00 H new ATOM 0 HD3 LYS A 464 -5.360 10.269 -8.546 1.00 15.00 H new ATOM 0 HE2 LYS A 464 -2.565 11.419 -8.188 1.00 15.00 H new ATOM 0 HE3 LYS A 464 -3.833 12.049 -9.220 1.00 15.00 H new ATOM 0 HZ1 LYS A 464 -3.892 13.368 -7.316 1.00 15.00 H new ATOM 0 HZ2 LYS A 464 -5.182 12.287 -7.088 1.00 15.00 H new ATOM 0 HZ3 LYS A 464 -3.718 12.049 -6.259 1.00 15.00 H new TER 594 LYS A 464