USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 417 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 NoAdj-H: A 596 HIS HD1 : A 596 HIS ND1 : A 701 ZNZN :(H bumps) USER MOD Set 1.1: A 585 LYS NZ :NH3+ -154:sc= -0.179 (180deg=-0.618) USER MOD Set 1.2: A 586 ASN : amide:sc= -2.21! C(o=-2.4!,f=-7!) USER MOD Single : A 549 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 556 THR OG1 : rot -78:sc= 0.606 USER MOD Single : A 557 SER OG : rot -170:sc= -1.8! USER MOD Single : A 558 GLN : amide:sc= -0.0839 K(o=-0.084,f=-0.64) USER MOD Single : A 560 MET CE :methyl -135:sc= -0.173 (180deg=-0.679) USER MOD Single : A 563 LYS NZ :NH3+ 169:sc= -0.0166 (180deg=-0.15) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot -140:sc= -0.719 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 180:sc= 0 USER MOD Single : A 579 SER OG : rot -110:sc= 1.22 USER MOD Single : A 587 THR OG1 : rot 60:sc= 0.255 USER MOD Single : A 591 ASN : amide:sc=-0.00115 K(o=-0.0012,f=-1.2) USER MOD Single : A 593 LYS NZ :NH3+ 141:sc= -0.505! (180deg=-2.95!) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= 0.0204 USER MOD Single : A 598 THR OG1 : rot 180:sc= 0 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 603 THR OG1 : rot -25:sc= 0.175 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.081 9.933 1.150 1.00 3.09 N ATOM 2 CA GLY A 548 4.294 10.126 0.369 1.00 3.16 C ATOM 3 C GLY A 548 5.551 9.733 1.111 1.00 2.99 C ATOM 4 O GLY A 548 6.653 9.814 0.566 1.00 3.20 O ATOM 0 HA2 GLY A 548 4.224 9.542 -0.548 1.00 3.16 H new ATOM 0 HA3 GLY A 548 4.366 11.173 0.075 1.00 3.16 H new ATOM 8 N LYS A 549 5.393 9.320 2.355 1.00 2.86 N ATOM 9 CA LYS A 549 6.527 8.894 3.161 1.00 2.83 C ATOM 10 C LYS A 549 6.925 7.458 2.848 1.00 2.11 C ATOM 11 O LYS A 549 6.098 6.635 2.448 1.00 1.90 O ATOM 12 CB LYS A 549 6.258 9.089 4.661 1.00 3.31 C ATOM 13 CG LYS A 549 6.306 10.547 5.124 1.00 4.11 C ATOM 14 CD LYS A 549 5.345 11.446 4.363 1.00 4.62 C ATOM 15 CE LYS A 549 5.754 12.906 4.468 1.00 5.30 C ATOM 16 NZ LYS A 549 4.843 13.798 3.706 1.00 5.90 N ATOM 0 H LYS A 549 4.492 9.270 2.831 1.00 2.86 H new ATOM 0 HA LYS A 549 7.371 9.531 2.897 1.00 2.83 H new ATOM 0 HB2 LYS A 549 5.278 8.676 4.899 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.992 8.516 5.228 1.00 3.31 H new ATOM 0 HG2 LYS A 549 6.071 10.592 6.188 1.00 4.11 H new ATOM 0 HG3 LYS A 549 7.321 10.927 5.005 1.00 4.11 H new ATOM 0 HD2 LYS A 549 5.318 11.148 3.315 1.00 4.62 H new ATOM 0 HD3 LYS A 549 4.336 11.319 4.756 1.00 4.62 H new ATOM 0 HE2 LYS A 549 5.761 13.206 5.516 1.00 5.30 H new ATOM 0 HE3 LYS A 549 6.772 13.025 4.096 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 5.159 14.784 3.805 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 4.855 13.530 2.701 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 3.876 13.706 4.077 1.00 5.90 H new ATOM 30 N TYR A 550 8.206 7.186 3.018 1.00 1.94 N ATOM 31 CA TYR A 550 8.788 5.904 2.668 1.00 1.39 C ATOM 32 C TYR A 550 9.201 5.157 3.927 1.00 1.35 C ATOM 33 O TYR A 550 9.343 5.750 5.002 1.00 1.69 O ATOM 34 CB TYR A 550 10.006 6.096 1.759 1.00 1.47 C ATOM 35 CG TYR A 550 11.271 6.491 2.499 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.212 5.530 2.859 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.518 7.812 2.852 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.358 5.872 3.546 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.666 8.163 3.537 1.00 2.61 C ATOM 40 CZ TYR A 550 13.583 7.188 3.884 1.00 2.43 C ATOM 41 OH TYR A 550 14.724 7.532 4.570 1.00 2.79 O ATOM 0 H TYR A 550 8.875 7.852 3.405 1.00 1.94 H new ATOM 0 HA TYR A 550 8.039 5.321 2.133 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.190 5.170 1.214 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.777 6.862 1.018 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.041 4.497 2.595 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.802 8.576 2.587 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.075 5.112 3.818 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.846 9.195 3.800 1.00 2.61 H new ATOM 0 HH TYR A 550 14.731 8.499 4.730 1.00 2.79 H new ATOM 51 N VAL A 551 9.392 3.865 3.789 1.00 1.06 N ATOM 52 CA VAL A 551 9.834 3.038 4.894 1.00 1.12 C ATOM 53 C VAL A 551 11.180 2.423 4.550 1.00 0.95 C ATOM 54 O VAL A 551 11.381 1.937 3.441 1.00 0.76 O ATOM 55 CB VAL A 551 8.823 1.909 5.197 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.321 1.008 6.319 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.465 2.490 5.549 1.00 1.44 C ATOM 0 H VAL A 551 9.247 3.358 2.916 1.00 1.06 H new ATOM 0 HA VAL A 551 9.916 3.669 5.779 1.00 1.12 H new ATOM 0 HB VAL A 551 8.722 1.302 4.297 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.588 0.224 6.509 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.269 0.556 6.029 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.463 1.599 7.224 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.766 1.680 5.759 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.559 3.126 6.429 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.094 3.081 4.712 1.00 1.44 H new ATOM 67 N VAL A 552 12.104 2.496 5.496 1.00 1.09 N ATOM 68 CA VAL A 552 13.442 1.957 5.311 1.00 1.03 C ATOM 69 C VAL A 552 13.370 0.446 5.134 1.00 1.04 C ATOM 70 O VAL A 552 12.648 -0.232 5.869 1.00 1.24 O ATOM 71 CB VAL A 552 14.356 2.300 6.512 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.769 1.770 6.295 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.375 3.805 6.762 1.00 1.38 C ATOM 0 H VAL A 552 11.949 2.927 6.407 1.00 1.09 H new ATOM 0 HA VAL A 552 13.870 2.411 4.417 1.00 1.03 H new ATOM 0 HB VAL A 552 13.947 1.811 7.396 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.389 2.025 7.154 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.737 0.687 6.179 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.192 2.219 5.396 1.00 1.21 H new ATOM 0 HG21 VAL A 552 15.023 4.025 7.610 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.751 4.316 5.876 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.364 4.151 6.979 1.00 1.38 H new ATOM 83 N VAL A 553 14.103 -0.064 4.147 1.00 0.91 N ATOM 84 CA VAL A 553 14.077 -1.482 3.825 1.00 1.01 C ATOM 85 C VAL A 553 14.525 -2.323 5.014 1.00 1.28 C ATOM 86 O VAL A 553 15.636 -2.160 5.522 1.00 1.38 O ATOM 87 CB VAL A 553 14.964 -1.805 2.606 1.00 0.94 C ATOM 88 CG1 VAL A 553 14.945 -3.294 2.301 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.516 -1.004 1.395 1.00 0.77 C ATOM 0 H VAL A 553 14.724 0.489 3.556 1.00 0.91 H new ATOM 0 HA VAL A 553 13.045 -1.731 3.579 1.00 1.01 H new ATOM 0 HB VAL A 553 15.989 -1.523 2.846 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.578 -3.497 1.437 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.319 -3.847 3.163 1.00 1.13 H new ATOM 0 HG13 VAL A 553 13.924 -3.608 2.084 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.153 -1.244 0.544 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.482 -1.253 1.156 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.591 0.061 1.615 1.00 0.77 H new ATOM 99 N PRO A 554 13.645 -3.218 5.468 1.00 1.48 N ATOM 100 CA PRO A 554 13.916 -4.103 6.598 1.00 1.79 C ATOM 101 C PRO A 554 15.054 -5.077 6.318 1.00 1.89 C ATOM 102 O PRO A 554 15.149 -5.660 5.234 1.00 1.85 O ATOM 103 CB PRO A 554 12.610 -4.875 6.798 1.00 1.98 C ATOM 104 CG PRO A 554 11.573 -4.152 5.998 1.00 1.83 C ATOM 105 CD PRO A 554 12.303 -3.422 4.909 1.00 1.49 C ATOM 0 HA PRO A 554 14.226 -3.533 7.474 1.00 1.79 H new ATOM 0 HB2 PRO A 554 12.712 -5.907 6.462 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.335 -4.909 7.852 1.00 1.98 H new ATOM 0 HG2 PRO A 554 10.850 -4.852 5.578 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.016 -3.456 6.625 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.337 -4.005 3.989 1.00 1.49 H new ATOM 0 HD3 PRO A 554 11.821 -2.475 4.669 1.00 1.49 H new ATOM 113 N GLU A 555 15.907 -5.261 7.312 1.00 2.09 N ATOM 114 CA GLU A 555 17.064 -6.134 7.186 1.00 2.26 C ATOM 115 C GLU A 555 16.676 -7.585 7.473 1.00 2.52 C ATOM 116 O GLU A 555 17.230 -8.523 6.897 1.00 2.79 O ATOM 117 CB GLU A 555 18.179 -5.683 8.141 1.00 2.49 C ATOM 118 CG GLU A 555 17.880 -5.897 9.627 1.00 2.97 C ATOM 119 CD GLU A 555 16.676 -5.115 10.130 1.00 3.60 C ATOM 120 OE1 GLU A 555 16.852 -3.961 10.562 1.00 3.96 O ATOM 121 OE2 GLU A 555 15.544 -5.652 10.096 1.00 4.17 O ATOM 0 H GLU A 555 15.819 -4.813 8.224 1.00 2.09 H new ATOM 0 HA GLU A 555 17.433 -6.071 6.162 1.00 2.26 H new ATOM 0 HB2 GLU A 555 19.093 -6.220 7.888 1.00 2.49 H new ATOM 0 HB3 GLU A 555 18.375 -4.624 7.973 1.00 2.49 H new ATOM 0 HG2 GLU A 555 17.712 -6.959 9.805 1.00 2.97 H new ATOM 0 HG3 GLU A 555 18.756 -5.611 10.209 1.00 2.97 H new ATOM 128 N THR A 556 15.706 -7.749 8.361 1.00 2.71 N ATOM 129 CA THR A 556 15.241 -9.059 8.788 1.00 3.11 C ATOM 130 C THR A 556 14.238 -9.667 7.808 1.00 2.98 C ATOM 131 O THR A 556 13.663 -10.723 8.067 1.00 3.43 O ATOM 132 CB THR A 556 14.636 -8.978 10.205 1.00 3.64 C ATOM 133 OG1 THR A 556 13.720 -7.872 10.283 1.00 3.57 O ATOM 134 CG2 THR A 556 15.729 -8.827 11.255 1.00 4.04 C ATOM 0 H THR A 556 15.218 -6.973 8.807 1.00 2.71 H new ATOM 0 HA THR A 556 16.108 -9.720 8.808 1.00 3.11 H new ATOM 0 HB THR A 556 14.099 -9.905 10.404 1.00 3.64 H new ATOM 0 HG1 THR A 556 14.223 -7.036 10.376 1.00 3.57 H new ATOM 0 HG21 THR A 556 15.277 -8.772 12.245 1.00 4.04 H new ATOM 0 HG22 THR A 556 16.399 -9.686 11.209 1.00 4.04 H new ATOM 0 HG23 THR A 556 16.294 -7.915 11.063 1.00 4.04 H new ATOM 142 N SER A 557 14.047 -9.008 6.674 1.00 2.67 N ATOM 143 CA SER A 557 13.214 -9.552 5.612 1.00 2.68 C ATOM 144 C SER A 557 14.042 -10.467 4.719 1.00 2.64 C ATOM 145 O SER A 557 13.513 -11.083 3.789 1.00 2.97 O ATOM 146 CB SER A 557 12.602 -8.418 4.786 1.00 2.59 C ATOM 147 OG SER A 557 11.782 -7.590 5.593 1.00 3.03 O ATOM 0 H SER A 557 14.457 -8.097 6.466 1.00 2.67 H new ATOM 0 HA SER A 557 12.406 -10.132 6.059 1.00 2.68 H new ATOM 0 HB2 SER A 557 13.395 -7.822 4.335 1.00 2.59 H new ATOM 0 HB3 SER A 557 12.013 -8.835 3.969 1.00 2.59 H new ATOM 0 HG SER A 557 11.279 -6.972 5.022 1.00 3.03 H new ATOM 153 N GLN A 558 15.342 -10.550 5.028 1.00 2.76 N ATOM 154 CA GLN A 558 16.300 -11.356 4.267 1.00 2.88 C ATOM 155 C GLN A 558 16.527 -10.760 2.878 1.00 2.48 C ATOM 156 O GLN A 558 17.591 -10.213 2.595 1.00 2.89 O ATOM 157 CB GLN A 558 15.840 -12.816 4.153 1.00 3.45 C ATOM 158 CG GLN A 558 15.608 -13.500 5.493 1.00 4.09 C ATOM 159 CD GLN A 558 16.840 -13.508 6.377 1.00 4.62 C ATOM 160 OE1 GLN A 558 17.974 -13.515 5.894 1.00 5.05 O ATOM 161 NE2 GLN A 558 16.623 -13.509 7.681 1.00 5.06 N ATOM 0 H GLN A 558 15.759 -10.057 5.817 1.00 2.76 H new ATOM 0 HA GLN A 558 17.244 -11.343 4.811 1.00 2.88 H new ATOM 0 HB2 GLN A 558 14.917 -12.851 3.575 1.00 3.45 H new ATOM 0 HB3 GLN A 558 16.588 -13.379 3.594 1.00 3.45 H new ATOM 0 HG2 GLN A 558 14.796 -12.995 6.016 1.00 4.09 H new ATOM 0 HG3 GLN A 558 15.286 -14.527 5.319 1.00 4.09 H new ATOM 0 HE21 GLN A 558 15.668 -13.503 8.039 1.00 5.06 H new ATOM 0 HE22 GLN A 558 17.411 -13.516 8.329 1.00 5.06 H new ATOM 170 N ASP A 559 15.522 -10.854 2.021 1.00 2.20 N ATOM 171 CA ASP A 559 15.601 -10.281 0.686 1.00 2.05 C ATOM 172 C ASP A 559 14.980 -8.889 0.691 1.00 1.86 C ATOM 173 O ASP A 559 14.026 -8.632 1.425 1.00 2.54 O ATOM 174 CB ASP A 559 14.899 -11.182 -0.338 1.00 2.32 C ATOM 175 CG ASP A 559 15.071 -10.682 -1.757 1.00 2.68 C ATOM 176 OD1 ASP A 559 14.063 -10.321 -2.397 1.00 3.23 O ATOM 177 OD2 ASP A 559 16.223 -10.645 -2.244 1.00 3.03 O ATOM 0 H ASP A 559 14.640 -11.323 2.227 1.00 2.20 H new ATOM 0 HA ASP A 559 16.649 -10.204 0.397 1.00 2.05 H new ATOM 0 HB2 ASP A 559 15.297 -12.194 -0.261 1.00 2.32 H new ATOM 0 HB3 ASP A 559 13.837 -11.238 -0.101 1.00 2.32 H new ATOM 182 N MET A 560 15.521 -7.991 -0.120 1.00 1.49 N ATOM 183 CA MET A 560 15.094 -6.595 -0.102 1.00 1.29 C ATOM 184 C MET A 560 13.978 -6.333 -1.110 1.00 1.12 C ATOM 185 O MET A 560 13.861 -5.227 -1.646 1.00 1.23 O ATOM 186 CB MET A 560 16.281 -5.680 -0.393 1.00 1.34 C ATOM 187 CG MET A 560 17.373 -5.744 0.666 1.00 1.59 C ATOM 188 SD MET A 560 18.801 -4.722 0.258 1.00 2.25 S ATOM 189 CE MET A 560 19.379 -5.522 -1.232 1.00 2.61 C ATOM 0 H MET A 560 16.254 -8.201 -0.797 1.00 1.49 H new ATOM 0 HA MET A 560 14.703 -6.382 0.893 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.708 -5.948 -1.360 1.00 1.34 H new ATOM 0 HB3 MET A 560 15.926 -4.653 -0.475 1.00 1.34 H new ATOM 0 HG2 MET A 560 16.964 -5.423 1.624 1.00 1.59 H new ATOM 0 HG3 MET A 560 17.695 -6.778 0.788 1.00 1.59 H new ATOM 0 HE1 MET A 560 20.462 -5.637 -1.187 1.00 2.61 H new ATOM 0 HE2 MET A 560 18.914 -6.504 -1.322 1.00 2.61 H new ATOM 0 HE3 MET A 560 19.114 -4.914 -2.097 1.00 2.61 H new ATOM 199 N ALA A 561 13.173 -7.351 -1.374 1.00 0.94 N ATOM 200 CA ALA A 561 12.051 -7.225 -2.288 1.00 0.77 C ATOM 201 C ALA A 561 10.885 -8.086 -1.824 1.00 0.73 C ATOM 202 O ALA A 561 11.077 -9.041 -1.071 1.00 0.95 O ATOM 203 CB ALA A 561 12.466 -7.621 -3.697 1.00 0.94 C ATOM 0 H ALA A 561 13.278 -8.279 -0.964 1.00 0.94 H new ATOM 0 HA ALA A 561 11.732 -6.183 -2.297 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.614 -7.521 -4.369 1.00 0.94 H new ATOM 0 HB2 ALA A 561 13.273 -6.971 -4.035 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.809 -8.656 -3.698 1.00 0.94 H new ATOM 209 N PHE A 562 9.683 -7.742 -2.271 1.00 0.55 N ATOM 210 CA PHE A 562 8.500 -8.548 -1.988 1.00 0.57 C ATOM 211 C PHE A 562 7.459 -8.343 -3.091 1.00 0.47 C ATOM 212 O PHE A 562 7.497 -7.350 -3.806 1.00 0.43 O ATOM 213 CB PHE A 562 7.904 -8.202 -0.610 1.00 0.65 C ATOM 214 CG PHE A 562 7.189 -6.874 -0.531 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.816 -6.804 -0.739 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.872 -5.706 -0.232 1.00 0.85 C ATOM 217 CE1 PHE A 562 5.147 -5.598 -0.654 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.205 -4.496 -0.147 1.00 0.90 C ATOM 219 CZ PHE A 562 5.838 -4.445 -0.359 1.00 0.63 C ATOM 0 H PHE A 562 9.501 -6.910 -2.832 1.00 0.55 H new ATOM 0 HA PHE A 562 8.795 -9.597 -1.965 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.206 -8.989 -0.326 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.707 -8.208 0.127 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.265 -7.704 -0.970 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.938 -5.740 -0.063 1.00 0.85 H new ATOM 0 HE1 PHE A 562 4.080 -5.560 -0.819 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.750 -3.593 0.084 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.315 -3.502 -0.293 1.00 0.63 H new ATOM 229 N LYS A 563 6.547 -9.291 -3.235 1.00 0.54 N ATOM 230 CA LYS A 563 5.497 -9.193 -4.242 1.00 0.52 C ATOM 231 C LYS A 563 4.281 -8.478 -3.666 1.00 0.45 C ATOM 232 O LYS A 563 3.793 -8.858 -2.604 1.00 0.54 O ATOM 233 CB LYS A 563 5.091 -10.591 -4.713 1.00 0.71 C ATOM 234 CG LYS A 563 4.077 -10.586 -5.847 1.00 0.80 C ATOM 235 CD LYS A 563 4.705 -10.142 -7.158 1.00 1.01 C ATOM 236 CE LYS A 563 5.806 -11.096 -7.603 1.00 1.60 C ATOM 237 NZ LYS A 563 5.300 -12.475 -7.846 1.00 2.18 N ATOM 0 H LYS A 563 6.511 -10.138 -2.668 1.00 0.54 H new ATOM 0 HA LYS A 563 5.879 -8.623 -5.089 1.00 0.52 H new ATOM 0 HB2 LYS A 563 5.982 -11.128 -5.037 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.676 -11.142 -3.869 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.657 -11.585 -5.964 1.00 0.80 H new ATOM 0 HG3 LYS A 563 3.252 -9.920 -5.595 1.00 0.80 H new ATOM 0 HD2 LYS A 563 3.937 -10.086 -7.930 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.116 -9.139 -7.044 1.00 1.01 H new ATOM 0 HE2 LYS A 563 6.266 -10.715 -8.515 1.00 1.60 H new ATOM 0 HE3 LYS A 563 6.585 -11.127 -6.842 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 6.036 -13.036 -8.321 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 5.056 -12.920 -6.938 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 4.454 -12.433 -8.449 1.00 2.18 H new ATOM 251 N CYS A 564 3.804 -7.438 -4.348 1.00 0.35 N ATOM 252 CA CYS A 564 2.590 -6.757 -3.925 1.00 0.33 C ATOM 253 C CYS A 564 1.385 -7.657 -4.184 1.00 0.33 C ATOM 254 O CYS A 564 1.076 -7.964 -5.326 1.00 0.36 O ATOM 255 CB CYS A 564 2.447 -5.424 -4.663 1.00 0.34 C ATOM 256 SG CYS A 564 0.961 -4.477 -4.251 1.00 0.41 S ATOM 0 H CYS A 564 4.238 -7.054 -5.188 1.00 0.35 H new ATOM 0 HA CYS A 564 2.645 -6.545 -2.857 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.322 -4.811 -4.447 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.450 -5.618 -5.736 1.00 0.34 H new ATOM 261 N PRO A 565 0.701 -8.104 -3.126 1.00 0.35 N ATOM 262 CA PRO A 565 -0.402 -9.070 -3.236 1.00 0.39 C ATOM 263 C PRO A 565 -1.678 -8.486 -3.841 1.00 0.41 C ATOM 264 O PRO A 565 -2.540 -9.228 -4.311 1.00 0.49 O ATOM 265 CB PRO A 565 -0.652 -9.502 -1.781 1.00 0.44 C ATOM 266 CG PRO A 565 0.515 -8.980 -1.008 1.00 0.63 C ATOM 267 CD PRO A 565 0.954 -7.744 -1.728 1.00 0.39 C ATOM 0 HA PRO A 565 -0.136 -9.886 -3.908 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.589 -9.091 -1.404 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.724 -10.587 -1.700 1.00 0.44 H new ATOM 0 HG2 PRO A 565 0.235 -8.755 0.021 1.00 0.63 H new ATOM 0 HG3 PRO A 565 1.318 -9.716 -0.966 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.382 -6.868 -1.422 1.00 0.39 H new ATOM 0 HD3 PRO A 565 2.005 -7.518 -1.548 1.00 0.39 H new ATOM 275 N ILE A 566 -1.801 -7.163 -3.838 1.00 0.42 N ATOM 276 CA ILE A 566 -3.049 -6.530 -4.233 1.00 0.49 C ATOM 277 C ILE A 566 -3.079 -6.192 -5.728 1.00 0.45 C ATOM 278 O ILE A 566 -3.988 -6.613 -6.442 1.00 0.56 O ATOM 279 CB ILE A 566 -3.303 -5.270 -3.380 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.265 -5.649 -1.897 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.641 -4.644 -3.742 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.330 -4.472 -0.950 1.00 0.94 C ATOM 0 H ILE A 566 -1.059 -6.516 -3.569 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.851 -7.246 -4.054 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.525 -4.534 -3.580 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -4.099 -6.318 -1.684 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.350 -6.208 -1.701 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.805 -3.756 -3.131 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.639 -4.364 -4.795 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.440 -5.362 -3.559 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.298 -4.831 0.079 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.482 -3.812 -1.131 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.258 -3.924 -1.114 1.00 0.94 H new ATOM 294 N CYS A 567 -2.094 -5.445 -6.212 1.00 0.40 N ATOM 295 CA CYS A 567 -2.051 -5.115 -7.636 1.00 0.43 C ATOM 296 C CYS A 567 -0.951 -5.906 -8.351 1.00 0.38 C ATOM 297 O CYS A 567 -0.837 -5.860 -9.575 1.00 0.45 O ATOM 298 CB CYS A 567 -1.900 -3.605 -7.855 1.00 0.59 C ATOM 299 SG CYS A 567 -0.365 -2.901 -7.193 1.00 0.70 S ATOM 0 H CYS A 567 -1.329 -5.062 -5.656 1.00 0.40 H new ATOM 0 HA CYS A 567 -3.004 -5.409 -8.077 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.948 -3.399 -8.924 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.747 -3.097 -7.394 1.00 0.59 H new ATOM 304 N LYS A 568 -0.157 -6.633 -7.562 1.00 0.37 N ATOM 305 CA LYS A 568 0.734 -7.675 -8.074 1.00 0.44 C ATOM 306 C LYS A 568 1.936 -7.155 -8.862 1.00 0.49 C ATOM 307 O LYS A 568 2.398 -7.805 -9.803 1.00 0.62 O ATOM 308 CB LYS A 568 -0.065 -8.712 -8.867 1.00 0.55 C ATOM 309 CG LYS A 568 -1.041 -9.469 -7.982 1.00 1.14 C ATOM 310 CD LYS A 568 -1.914 -10.426 -8.770 1.00 1.37 C ATOM 311 CE LYS A 568 -2.946 -11.078 -7.866 1.00 2.17 C ATOM 312 NZ LYS A 568 -3.910 -11.917 -8.623 1.00 2.71 N ATOM 0 H LYS A 568 -0.114 -6.515 -6.550 1.00 0.37 H new ATOM 0 HA LYS A 568 1.174 -8.154 -7.200 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.611 -8.215 -9.668 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.620 -9.417 -9.338 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -0.486 -10.026 -7.227 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.674 -8.757 -7.452 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -2.416 -9.890 -9.575 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.294 -11.193 -9.235 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -2.438 -11.693 -7.123 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -3.489 -10.305 -7.322 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -4.594 -12.340 -7.964 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -4.415 -11.327 -9.315 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -3.397 -12.672 -9.121 1.00 2.71 H new ATOM 326 N GLU A 569 2.454 -5.990 -8.490 1.00 0.48 N ATOM 327 CA GLU A 569 3.743 -5.566 -9.021 1.00 0.61 C ATOM 328 C GLU A 569 4.831 -5.931 -8.019 1.00 0.54 C ATOM 329 O GLU A 569 4.657 -5.764 -6.812 1.00 0.52 O ATOM 330 CB GLU A 569 3.804 -4.062 -9.349 1.00 0.83 C ATOM 331 CG GLU A 569 2.547 -3.263 -9.043 1.00 1.39 C ATOM 332 CD GLU A 569 2.612 -2.560 -7.702 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.927 -1.358 -7.680 1.00 3.15 O ATOM 334 OE2 GLU A 569 2.305 -3.188 -6.659 1.00 3.34 O ATOM 0 H GLU A 569 2.015 -5.338 -7.840 1.00 0.48 H new ATOM 0 HA GLU A 569 3.896 -6.087 -9.966 1.00 0.61 H new ATOM 0 HB2 GLU A 569 4.634 -3.623 -8.795 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.033 -3.950 -10.409 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.391 -2.524 -9.829 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.685 -3.930 -9.057 1.00 1.39 H new ATOM 341 N THR A 570 5.929 -6.468 -8.520 1.00 0.68 N ATOM 342 CA THR A 570 7.038 -6.867 -7.677 1.00 0.68 C ATOM 343 C THR A 570 7.710 -5.637 -7.074 1.00 0.66 C ATOM 344 O THR A 570 8.217 -4.777 -7.793 1.00 0.82 O ATOM 345 CB THR A 570 8.060 -7.692 -8.481 1.00 0.89 C ATOM 346 OG1 THR A 570 7.405 -8.817 -9.085 1.00 1.01 O ATOM 347 CG2 THR A 570 9.192 -8.182 -7.597 1.00 0.95 C ATOM 0 H THR A 570 6.075 -6.638 -9.515 1.00 0.68 H new ATOM 0 HA THR A 570 6.652 -7.489 -6.869 1.00 0.68 H new ATOM 0 HB THR A 570 8.482 -7.048 -9.252 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.987 -9.604 -9.028 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.896 -8.761 -8.195 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.706 -7.327 -7.157 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.788 -8.810 -6.803 1.00 0.95 H new ATOM 355 N VAL A 571 7.690 -5.550 -5.756 1.00 0.55 N ATOM 356 CA VAL A 571 8.210 -4.389 -5.061 1.00 0.60 C ATOM 357 C VAL A 571 9.685 -4.560 -4.748 1.00 0.70 C ATOM 358 O VAL A 571 10.072 -5.458 -4.001 1.00 0.72 O ATOM 359 CB VAL A 571 7.452 -4.135 -3.745 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.872 -2.809 -3.127 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.952 -4.174 -3.974 1.00 0.63 C ATOM 0 H VAL A 571 7.317 -6.275 -5.143 1.00 0.55 H new ATOM 0 HA VAL A 571 8.072 -3.535 -5.724 1.00 0.60 H new ATOM 0 HB VAL A 571 7.709 -4.930 -3.045 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.324 -2.651 -2.198 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.942 -2.827 -2.918 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.652 -1.998 -3.821 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.435 -3.992 -3.032 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.674 -3.405 -4.695 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.668 -5.153 -4.360 1.00 0.63 H new ATOM 371 N THR A 572 10.493 -3.701 -5.331 1.00 0.95 N ATOM 372 CA THR A 572 11.909 -3.643 -5.043 1.00 1.07 C ATOM 373 C THR A 572 12.228 -2.306 -4.395 1.00 1.19 C ATOM 374 O THR A 572 11.436 -1.364 -4.498 1.00 1.59 O ATOM 375 CB THR A 572 12.758 -3.826 -6.315 1.00 1.52 C ATOM 376 OG1 THR A 572 12.316 -2.927 -7.340 1.00 1.89 O ATOM 377 CG2 THR A 572 12.678 -5.260 -6.818 1.00 1.74 C ATOM 0 H THR A 572 10.183 -3.019 -6.023 1.00 0.95 H new ATOM 0 HA THR A 572 12.156 -4.460 -4.365 1.00 1.07 H new ATOM 0 HB THR A 572 13.795 -3.603 -6.065 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.864 -3.051 -8.143 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.285 -5.365 -7.717 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.049 -5.937 -6.048 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.642 -5.507 -7.049 1.00 1.74 H new ATOM 385 N GLY A 573 13.364 -2.211 -3.727 1.00 1.22 N ATOM 386 CA GLY A 573 13.706 -0.971 -3.087 1.00 1.36 C ATOM 387 C GLY A 573 15.087 -0.524 -3.477 1.00 1.72 C ATOM 388 O GLY A 573 15.937 -1.337 -3.844 1.00 2.20 O ATOM 0 H GLY A 573 14.045 -2.962 -3.619 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.981 -0.205 -3.361 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.651 -1.089 -2.005 1.00 1.36 H new ATOM 392 N VAL A 574 15.308 0.774 -3.403 1.00 1.77 N ATOM 393 CA VAL A 574 16.525 1.371 -3.915 1.00 2.23 C ATOM 394 C VAL A 574 17.328 1.978 -2.785 1.00 2.02 C ATOM 395 O VAL A 574 16.769 2.526 -1.835 1.00 1.69 O ATOM 396 CB VAL A 574 16.204 2.459 -4.968 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.479 3.052 -5.561 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.317 1.894 -6.067 1.00 2.97 C ATOM 0 H VAL A 574 14.655 1.439 -2.990 1.00 1.77 H new ATOM 0 HA VAL A 574 17.111 0.585 -4.391 1.00 2.23 H new ATOM 0 HB VAL A 574 15.666 3.262 -4.464 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.218 3.813 -6.297 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.074 3.504 -4.767 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.057 2.264 -6.043 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.102 2.674 -6.798 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.829 1.067 -6.559 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.383 1.536 -5.633 1.00 2.97 H new ATOM 408 N TYR A 575 18.638 1.857 -2.874 1.00 2.33 N ATOM 409 CA TYR A 575 19.511 2.475 -1.905 1.00 2.23 C ATOM 410 C TYR A 575 19.674 3.948 -2.234 1.00 2.39 C ATOM 411 O TYR A 575 20.166 4.301 -3.308 1.00 2.82 O ATOM 412 CB TYR A 575 20.875 1.784 -1.890 1.00 2.60 C ATOM 413 CG TYR A 575 21.850 2.402 -0.915 1.00 2.58 C ATOM 414 CD1 TYR A 575 23.065 2.916 -1.344 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.545 2.482 0.437 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.952 3.489 -0.455 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.425 3.054 1.333 1.00 2.73 C ATOM 418 CZ TYR A 575 23.629 3.555 0.884 1.00 2.73 C ATOM 419 OH TYR A 575 24.506 4.119 1.777 1.00 2.89 O ATOM 0 H TYR A 575 19.118 1.336 -3.608 1.00 2.33 H new ATOM 0 HA TYR A 575 19.066 2.373 -0.915 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.738 0.732 -1.638 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.303 1.819 -2.892 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.321 2.867 -2.392 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.604 2.090 0.793 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.894 3.884 -0.806 1.00 3.02 H new ATOM 0 HE2 TYR A 575 22.172 3.109 2.381 1.00 2.73 H new ATOM 0 HH TYR A 575 24.122 4.085 2.678 1.00 2.89 H new ATOM 429 N ASP A 576 19.263 4.800 -1.311 1.00 2.18 N ATOM 430 CA ASP A 576 19.406 6.231 -1.493 1.00 2.47 C ATOM 431 C ASP A 576 20.730 6.675 -0.917 1.00 2.58 C ATOM 432 O ASP A 576 20.933 6.666 0.294 1.00 2.48 O ATOM 433 CB ASP A 576 18.260 7.007 -0.840 1.00 2.55 C ATOM 434 CG ASP A 576 18.457 8.512 -0.947 1.00 2.97 C ATOM 435 OD1 ASP A 576 17.889 9.242 -0.112 1.00 3.34 O ATOM 436 OD2 ASP A 576 19.205 8.964 -1.840 1.00 3.31 O ATOM 0 H ASP A 576 18.829 4.525 -0.430 1.00 2.18 H new ATOM 0 HA ASP A 576 19.373 6.444 -2.561 1.00 2.47 H new ATOM 0 HB2 ASP A 576 17.318 6.730 -1.314 1.00 2.55 H new ATOM 0 HB3 ASP A 576 18.183 6.725 0.210 1.00 2.55 H new ATOM 441 N GLU A 577 21.631 7.030 -1.805 1.00 3.04 N ATOM 442 CA GLU A 577 22.983 7.395 -1.436 1.00 3.38 C ATOM 443 C GLU A 577 23.017 8.736 -0.715 1.00 3.38 C ATOM 444 O GLU A 577 23.937 9.016 0.051 1.00 3.60 O ATOM 445 CB GLU A 577 23.836 7.447 -2.696 1.00 4.06 C ATOM 446 CG GLU A 577 23.796 6.147 -3.485 1.00 4.31 C ATOM 447 CD GLU A 577 24.437 6.265 -4.849 1.00 5.14 C ATOM 448 OE1 GLU A 577 23.698 6.343 -5.852 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.682 6.266 -4.923 1.00 5.47 O ATOM 0 H GLU A 577 21.448 7.074 -2.807 1.00 3.04 H new ATOM 0 HA GLU A 577 23.379 6.647 -0.749 1.00 3.38 H new ATOM 0 HB2 GLU A 577 23.491 8.263 -3.330 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.867 7.670 -2.423 1.00 4.06 H new ATOM 0 HG2 GLU A 577 24.304 5.368 -2.917 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.759 5.831 -3.603 1.00 4.31 H new ATOM 456 N GLU A 578 22.002 9.557 -0.958 1.00 3.37 N ATOM 457 CA GLU A 578 21.976 10.897 -0.399 1.00 3.52 C ATOM 458 C GLU A 578 21.587 10.868 1.080 1.00 3.20 C ATOM 459 O GLU A 578 22.068 11.684 1.871 1.00 3.42 O ATOM 460 CB GLU A 578 21.020 11.790 -1.192 1.00 3.97 C ATOM 461 CG GLU A 578 21.431 13.253 -1.190 1.00 4.38 C ATOM 462 CD GLU A 578 22.811 13.464 -1.782 1.00 4.75 C ATOM 463 OE1 GLU A 578 22.910 13.871 -2.961 1.00 5.11 O ATOM 464 OE2 GLU A 578 23.811 13.231 -1.072 1.00 5.00 O ATOM 0 H GLU A 578 21.194 9.318 -1.534 1.00 3.37 H new ATOM 0 HA GLU A 578 22.980 11.314 -0.473 1.00 3.52 H new ATOM 0 HB2 GLU A 578 20.970 11.434 -2.221 1.00 3.97 H new ATOM 0 HB3 GLU A 578 20.017 11.700 -0.774 1.00 3.97 H new ATOM 0 HG2 GLU A 578 20.703 13.833 -1.756 1.00 4.38 H new ATOM 0 HG3 GLU A 578 21.415 13.631 -0.168 1.00 4.38 H new ATOM 471 N SER A 579 20.715 9.938 1.454 1.00 2.95 N ATOM 472 CA SER A 579 20.339 9.771 2.856 1.00 2.96 C ATOM 473 C SER A 579 21.125 8.625 3.489 1.00 2.69 C ATOM 474 O SER A 579 21.271 8.545 4.712 1.00 3.05 O ATOM 475 CB SER A 579 18.836 9.522 2.990 1.00 3.28 C ATOM 476 OG SER A 579 18.445 8.370 2.267 1.00 3.06 O ATOM 0 H SER A 579 20.257 9.291 0.812 1.00 2.95 H new ATOM 0 HA SER A 579 20.582 10.693 3.384 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.576 9.401 4.042 1.00 3.28 H new ATOM 0 HB3 SER A 579 18.286 10.389 2.624 1.00 3.28 H new ATOM 0 HG SER A 579 17.911 8.637 1.490 1.00 3.06 H new ATOM 482 N GLY A 580 21.639 7.748 2.639 1.00 2.44 N ATOM 483 CA GLY A 580 22.458 6.643 3.093 1.00 2.53 C ATOM 484 C GLY A 580 21.654 5.476 3.626 1.00 2.23 C ATOM 485 O GLY A 580 22.141 4.730 4.479 1.00 2.60 O ATOM 0 H GLY A 580 21.501 7.784 1.629 1.00 2.44 H new ATOM 0 HA2 GLY A 580 23.080 6.299 2.267 1.00 2.53 H new ATOM 0 HA3 GLY A 580 23.132 6.997 3.873 1.00 2.53 H new ATOM 489 N GLU A 581 20.431 5.305 3.133 1.00 1.75 N ATOM 490 CA GLU A 581 19.589 4.184 3.553 1.00 1.60 C ATOM 491 C GLU A 581 18.801 3.603 2.376 1.00 1.23 C ATOM 492 O GLU A 581 18.649 4.246 1.338 1.00 1.22 O ATOM 493 CB GLU A 581 18.617 4.616 4.653 1.00 1.80 C ATOM 494 CG GLU A 581 19.297 5.088 5.924 1.00 2.30 C ATOM 495 CD GLU A 581 18.590 4.607 7.173 1.00 2.67 C ATOM 496 OE1 GLU A 581 17.722 5.339 7.692 1.00 3.19 O ATOM 497 OE2 GLU A 581 18.906 3.492 7.645 1.00 2.99 O ATOM 0 H GLU A 581 20.000 5.924 2.446 1.00 1.75 H new ATOM 0 HA GLU A 581 20.253 3.412 3.942 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.985 5.418 4.271 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.960 3.780 4.893 1.00 1.80 H new ATOM 0 HG2 GLU A 581 20.327 4.733 5.934 1.00 2.30 H new ATOM 0 HG3 GLU A 581 19.335 6.177 5.929 1.00 2.30 H new ATOM 504 N TRP A 582 18.317 2.376 2.540 1.00 1.16 N ATOM 505 CA TRP A 582 17.484 1.731 1.528 1.00 0.93 C ATOM 506 C TRP A 582 16.031 2.150 1.714 1.00 0.75 C ATOM 507 O TRP A 582 15.514 2.140 2.833 1.00 0.89 O ATOM 508 CB TRP A 582 17.597 0.210 1.624 1.00 1.06 C ATOM 509 CG TRP A 582 18.959 -0.328 1.300 1.00 1.34 C ATOM 510 CD1 TRP A 582 20.032 -0.415 2.139 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.385 -0.863 0.048 1.00 1.55 C ATOM 512 NE1 TRP A 582 21.102 -0.976 1.479 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.730 -1.255 0.191 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.755 -1.047 -1.184 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.454 -1.822 -0.857 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.474 -1.603 -2.223 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.810 -1.985 -2.054 1.00 2.30 C ATOM 0 H TRP A 582 18.488 1.805 3.368 1.00 1.16 H new ATOM 0 HA TRP A 582 17.831 2.044 0.543 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.327 -0.100 2.634 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.871 -0.240 0.947 1.00 1.06 H new ATOM 0 HD1 TRP A 582 20.040 -0.091 3.169 1.00 1.59 H new ATOM 0 HE1 TRP A 582 22.021 -1.155 1.883 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.723 -0.759 -1.322 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.484 -2.121 -0.729 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.998 -1.746 -3.182 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.345 -2.418 -2.887 1.00 2.30 H new ATOM 528 N VAL A 583 15.371 2.501 0.623 1.00 0.62 N ATOM 529 CA VAL A 583 14.031 3.074 0.700 1.00 0.59 C ATOM 530 C VAL A 583 12.970 2.182 0.045 1.00 0.48 C ATOM 531 O VAL A 583 13.187 1.609 -1.026 1.00 0.59 O ATOM 532 CB VAL A 583 13.990 4.472 0.041 1.00 0.84 C ATOM 533 CG1 VAL A 583 15.051 5.383 0.643 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.161 4.368 -1.469 1.00 0.98 C ATOM 0 H VAL A 583 15.736 2.401 -0.324 1.00 0.62 H new ATOM 0 HA VAL A 583 13.797 3.156 1.761 1.00 0.59 H new ATOM 0 HB VAL A 583 13.012 4.910 0.240 1.00 0.84 H new ATOM 0 HG11 VAL A 583 15.004 6.361 0.165 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.872 5.493 1.713 1.00 1.11 H new ATOM 0 HG13 VAL A 583 16.037 4.948 0.483 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.128 5.365 -1.908 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.120 3.903 -1.695 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.357 3.762 -1.885 1.00 0.98 H new ATOM 544 N TRP A 584 11.836 2.049 0.725 1.00 0.50 N ATOM 545 CA TRP A 584 10.623 1.500 0.129 1.00 0.57 C ATOM 546 C TRP A 584 9.565 2.599 0.054 1.00 0.52 C ATOM 547 O TRP A 584 8.982 2.979 1.072 1.00 0.64 O ATOM 548 CB TRP A 584 10.079 0.309 0.937 1.00 0.78 C ATOM 549 CG TRP A 584 10.743 -1.000 0.629 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.692 -1.229 -0.315 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.498 -2.263 1.261 1.00 1.31 C ATOM 552 NE1 TRP A 584 12.057 -2.548 -0.318 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.341 -3.209 0.642 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.649 -2.688 2.284 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.366 -4.547 1.016 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.677 -4.019 2.658 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.528 -4.936 2.024 1.00 2.14 C ATOM 0 H TRP A 584 11.732 2.318 1.703 1.00 0.50 H new ATOM 0 HA TRP A 584 10.865 1.137 -0.870 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.197 0.522 2.000 1.00 0.78 H new ATOM 0 HB3 TRP A 584 9.010 0.214 0.747 1.00 0.78 H new ATOM 0 HD1 TRP A 584 12.101 -0.476 -0.972 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.750 -2.970 -0.936 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.984 -1.992 2.773 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 12.022 -5.253 0.529 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.031 -4.359 3.454 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.521 -5.969 2.338 1.00 2.14 H new ATOM 568 N LYS A 585 9.342 3.132 -1.142 1.00 0.51 N ATOM 569 CA LYS A 585 8.430 4.260 -1.313 1.00 0.51 C ATOM 570 C LYS A 585 6.993 3.782 -1.550 1.00 0.45 C ATOM 571 O LYS A 585 6.773 2.693 -2.087 1.00 0.57 O ATOM 572 CB LYS A 585 8.910 5.176 -2.453 1.00 0.73 C ATOM 573 CG LYS A 585 8.496 4.745 -3.859 1.00 1.56 C ATOM 574 CD LYS A 585 8.978 3.345 -4.216 1.00 2.54 C ATOM 575 CE LYS A 585 8.500 2.934 -5.605 1.00 3.48 C ATOM 576 NZ LYS A 585 7.064 3.268 -5.829 1.00 3.95 N ATOM 0 H LYS A 585 9.777 2.804 -2.004 1.00 0.51 H new ATOM 0 HA LYS A 585 8.431 4.840 -0.390 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.530 6.181 -2.273 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.998 5.235 -2.415 1.00 0.73 H new ATOM 0 HG2 LYS A 585 7.410 4.781 -3.939 1.00 1.56 H new ATOM 0 HG3 LYS A 585 8.893 5.456 -4.583 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.067 3.312 -4.179 1.00 2.54 H new ATOM 0 HD3 LYS A 585 8.612 2.632 -3.477 1.00 2.54 H new ATOM 0 HE2 LYS A 585 9.109 3.433 -6.359 1.00 3.48 H new ATOM 0 HE3 LYS A 585 8.646 1.862 -5.735 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 6.665 2.623 -6.541 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 6.540 3.165 -4.936 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 6.984 4.248 -6.166 1.00 3.95 H new ATOM 590 N ASN A 586 6.025 4.608 -1.140 1.00 0.48 N ATOM 591 CA ASN A 586 4.600 4.256 -1.174 1.00 0.51 C ATOM 592 C ASN A 586 4.372 2.941 -0.450 1.00 0.39 C ATOM 593 O ASN A 586 3.630 2.094 -0.926 1.00 0.46 O ATOM 594 CB ASN A 586 4.039 4.126 -2.608 1.00 0.68 C ATOM 595 CG ASN A 586 4.399 5.290 -3.514 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.430 5.277 -4.182 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.530 6.286 -3.560 1.00 1.29 N ATOM 0 H ASN A 586 6.207 5.542 -0.774 1.00 0.48 H new ATOM 0 HA ASN A 586 4.074 5.074 -0.681 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.412 3.203 -3.052 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.954 4.039 -2.557 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.703 7.086 -4.168 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.687 6.254 -2.987 1.00 1.29 H new ATOM 604 N THR A 587 5.012 2.771 0.696 1.00 0.33 N ATOM 605 CA THR A 587 4.978 1.497 1.399 1.00 0.32 C ATOM 606 C THR A 587 4.582 1.678 2.863 1.00 0.30 C ATOM 607 O THR A 587 4.985 2.642 3.515 1.00 0.40 O ATOM 608 CB THR A 587 6.352 0.798 1.309 1.00 0.48 C ATOM 609 OG1 THR A 587 6.738 0.659 -0.070 1.00 0.65 O ATOM 610 CG2 THR A 587 6.320 -0.575 1.965 1.00 0.56 C ATOM 0 H THR A 587 5.560 3.496 1.159 1.00 0.33 H new ATOM 0 HA THR A 587 4.224 0.873 0.918 1.00 0.32 H new ATOM 0 HB THR A 587 7.078 1.415 1.839 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.802 1.546 -0.483 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.303 -1.040 1.884 1.00 0.56 H new ATOM 0 HG22 THR A 587 6.054 -0.470 3.017 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.581 -1.200 1.465 1.00 0.56 H new ATOM 618 N ILE A 588 3.770 0.753 3.362 1.00 0.29 N ATOM 619 CA ILE A 588 3.333 0.757 4.747 1.00 0.30 C ATOM 620 C ILE A 588 3.264 -0.680 5.270 1.00 0.29 C ATOM 621 O ILE A 588 3.036 -1.610 4.496 1.00 0.32 O ATOM 622 CB ILE A 588 1.949 1.448 4.893 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.550 1.567 6.369 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.879 0.690 4.107 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.243 2.303 6.593 1.00 0.70 C ATOM 0 H ILE A 588 3.397 -0.022 2.813 1.00 0.29 H new ATOM 0 HA ILE A 588 4.055 1.322 5.336 1.00 0.30 H new ATOM 0 HB ILE A 588 2.030 2.454 4.480 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.471 0.567 6.796 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.344 2.083 6.910 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.082 1.191 4.224 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.151 0.667 3.052 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.804 -0.330 4.485 1.00 0.71 H new ATOM 0 HD11 ILE A 588 0.028 2.346 7.661 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.323 3.316 6.197 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.563 1.777 6.082 1.00 0.70 H new ATOM 637 N GLU A 589 3.483 -0.860 6.564 1.00 0.32 N ATOM 638 CA GLU A 589 3.364 -2.173 7.176 1.00 0.31 C ATOM 639 C GLU A 589 2.067 -2.248 7.967 1.00 0.34 C ATOM 640 O GLU A 589 1.840 -1.460 8.889 1.00 0.45 O ATOM 641 CB GLU A 589 4.580 -2.462 8.069 1.00 0.42 C ATOM 642 CG GLU A 589 4.685 -3.907 8.561 1.00 0.48 C ATOM 643 CD GLU A 589 3.944 -4.158 9.860 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.748 -4.494 9.814 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.564 -4.044 10.937 1.00 1.25 O ATOM 0 H GLU A 589 3.744 -0.114 7.209 1.00 0.32 H new ATOM 0 HA GLU A 589 3.340 -2.935 6.397 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.486 -2.214 7.516 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.543 -1.800 8.934 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.292 -4.574 7.793 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.736 -4.161 8.696 1.00 0.48 H new ATOM 652 N VAL A 590 1.208 -3.179 7.580 1.00 0.33 N ATOM 653 CA VAL A 590 -0.060 -3.380 8.259 1.00 0.43 C ATOM 654 C VAL A 590 -0.201 -4.834 8.702 1.00 0.43 C ATOM 655 O VAL A 590 -0.230 -5.755 7.873 1.00 0.44 O ATOM 656 CB VAL A 590 -1.263 -3.002 7.358 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.571 -3.184 8.118 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.134 -1.572 6.853 1.00 0.64 C ATOM 0 H VAL A 590 1.369 -3.810 6.795 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.065 -2.725 9.130 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.266 -3.667 6.494 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.407 -2.915 7.473 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.671 -4.225 8.426 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.572 -2.543 8.999 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.990 -1.330 6.223 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.103 -0.888 7.701 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.217 -1.472 6.273 1.00 0.64 H new ATOM 668 N ASN A 591 -0.289 -5.024 10.017 1.00 0.51 N ATOM 669 CA ASN A 591 -0.502 -6.338 10.621 1.00 0.58 C ATOM 670 C ASN A 591 0.578 -7.337 10.221 1.00 0.52 C ATOM 671 O ASN A 591 0.284 -8.470 9.837 1.00 0.60 O ATOM 672 CB ASN A 591 -1.888 -6.878 10.280 1.00 0.69 C ATOM 673 CG ASN A 591 -2.995 -6.109 10.982 1.00 1.16 C ATOM 674 OD1 ASN A 591 -2.797 -5.555 12.065 1.00 2.03 O ATOM 675 ND2 ASN A 591 -4.176 -6.082 10.379 1.00 1.55 N ATOM 0 H ASN A 591 -0.214 -4.267 10.697 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.437 -6.206 11.701 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.040 -6.827 9.202 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.945 -7.930 10.560 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -4.958 -5.591 10.812 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -4.302 -6.552 9.483 1.00 1.55 H new ATOM 682 N GLY A 592 1.827 -6.897 10.285 1.00 0.49 N ATOM 683 CA GLY A 592 2.950 -7.788 10.070 1.00 0.54 C ATOM 684 C GLY A 592 3.241 -8.001 8.603 1.00 0.51 C ATOM 685 O GLY A 592 4.061 -8.847 8.235 1.00 0.62 O ATOM 0 H GLY A 592 2.084 -5.930 10.484 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.834 -7.378 10.558 1.00 0.54 H new ATOM 0 HA3 GLY A 592 2.743 -8.749 10.540 1.00 0.54 H new ATOM 689 N LYS A 593 2.555 -7.249 7.760 1.00 0.42 N ATOM 690 CA LYS A 593 2.705 -7.395 6.323 1.00 0.46 C ATOM 691 C LYS A 593 2.949 -6.049 5.656 1.00 0.36 C ATOM 692 O LYS A 593 2.304 -5.058 5.985 1.00 0.33 O ATOM 693 CB LYS A 593 1.459 -8.067 5.743 1.00 0.61 C ATOM 694 CG LYS A 593 1.216 -9.470 6.280 1.00 0.82 C ATOM 695 CD LYS A 593 -0.178 -9.986 5.944 1.00 1.48 C ATOM 696 CE LYS A 593 -1.249 -9.414 6.867 1.00 2.13 C ATOM 697 NZ LYS A 593 -1.566 -7.990 6.572 1.00 2.78 N ATOM 0 H LYS A 593 1.889 -6.531 8.046 1.00 0.42 H new ATOM 0 HA LYS A 593 3.575 -8.022 6.125 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.588 -7.448 5.961 1.00 0.61 H new ATOM 0 HB3 LYS A 593 1.554 -8.114 4.658 1.00 0.61 H new ATOM 0 HG2 LYS A 593 1.962 -10.149 5.866 1.00 0.82 H new ATOM 0 HG3 LYS A 593 1.350 -9.471 7.362 1.00 0.82 H new ATOM 0 HD2 LYS A 593 -0.418 -9.730 4.912 1.00 1.48 H new ATOM 0 HD3 LYS A 593 -0.186 -11.074 6.013 1.00 1.48 H new ATOM 0 HE2 LYS A 593 -2.157 -10.010 6.775 1.00 2.13 H new ATOM 0 HE3 LYS A 593 -0.915 -9.500 7.901 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 -2.590 -7.835 6.671 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 -1.056 -7.376 7.239 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 -1.274 -7.763 5.600 1.00 2.78 H new ATOM 711 N TYR A 594 3.871 -6.030 4.708 1.00 0.43 N ATOM 712 CA TYR A 594 4.193 -4.810 3.985 1.00 0.40 C ATOM 713 C TYR A 594 3.395 -4.727 2.698 1.00 0.39 C ATOM 714 O TYR A 594 3.306 -5.698 1.947 1.00 0.48 O ATOM 715 CB TYR A 594 5.690 -4.734 3.673 1.00 0.53 C ATOM 716 CG TYR A 594 6.554 -4.453 4.878 1.00 0.63 C ATOM 717 CD1 TYR A 594 6.894 -3.150 5.221 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.046 -5.489 5.660 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.696 -2.889 6.312 1.00 1.44 C ATOM 720 CE2 TYR A 594 7.845 -5.235 6.756 1.00 1.45 C ATOM 721 CZ TYR A 594 8.171 -3.934 7.075 1.00 0.92 C ATOM 722 OH TYR A 594 8.971 -3.680 8.160 1.00 1.09 O ATOM 0 H TYR A 594 4.411 -6.846 4.420 1.00 0.43 H new ATOM 0 HA TYR A 594 3.929 -3.966 4.623 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.005 -5.676 3.224 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.857 -3.955 2.929 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.525 -2.329 4.624 1.00 1.35 H new ATOM 0 HD2 TYR A 594 6.800 -6.510 5.407 1.00 1.37 H new ATOM 0 HE1 TYR A 594 7.951 -1.871 6.567 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.213 -6.051 7.361 1.00 1.45 H new ATOM 0 HH TYR A 594 9.218 -4.526 8.589 1.00 1.09 H new ATOM 732 N PHE A 595 2.799 -3.571 2.468 1.00 0.34 N ATOM 733 CA PHE A 595 2.049 -3.309 1.251 1.00 0.36 C ATOM 734 C PHE A 595 2.363 -1.908 0.770 1.00 0.34 C ATOM 735 O PHE A 595 2.823 -1.071 1.547 1.00 0.37 O ATOM 736 CB PHE A 595 0.534 -3.390 1.492 1.00 0.42 C ATOM 737 CG PHE A 595 0.042 -4.676 2.095 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.250 -5.767 1.296 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.148 -4.780 3.465 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.722 -6.939 1.855 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.617 -5.950 4.025 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.903 -7.032 3.218 1.00 0.62 C ATOM 0 H PHE A 595 2.821 -2.786 3.119 1.00 0.34 H new ATOM 0 HA PHE A 595 2.335 -4.061 0.516 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.243 -2.568 2.146 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.024 -3.236 0.541 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.108 -5.702 0.227 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.074 -3.935 4.100 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.950 -7.784 1.222 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.760 -6.019 5.093 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.268 -7.950 3.654 1.00 0.62 H new ATOM 752 N HIS A 596 2.119 -1.649 -0.507 1.00 0.35 N ATOM 753 CA HIS A 596 2.096 -0.280 -0.987 1.00 0.33 C ATOM 754 C HIS A 596 0.947 0.436 -0.284 1.00 0.31 C ATOM 755 O HIS A 596 -0.175 -0.075 -0.253 1.00 0.38 O ATOM 756 CB HIS A 596 1.897 -0.217 -2.516 1.00 0.39 C ATOM 757 CG HIS A 596 3.105 -0.600 -3.324 1.00 0.38 C ATOM 758 ND1 HIS A 596 3.007 -1.389 -4.453 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.399 -0.247 -3.143 1.00 0.50 C ATOM 760 CE1 HIS A 596 4.243 -1.493 -4.923 1.00 0.53 C ATOM 761 NE2 HIS A 596 5.113 -0.818 -4.165 1.00 0.59 N ATOM 0 H HIS A 596 1.937 -2.358 -1.217 1.00 0.35 H new ATOM 0 HA HIS A 596 3.051 0.198 -0.768 1.00 0.33 H new ATOM 0 HB2 HIS A 596 1.071 -0.875 -2.788 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.601 0.796 -2.789 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.793 0.367 -2.347 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.513 -2.052 -5.807 1.00 0.53 H new ATOM 0 HE2 HIS A 596 6.119 -0.742 -4.318 1.00 0.59 H new ATOM 769 N SER A 597 1.235 1.599 0.296 1.00 0.30 N ATOM 770 CA SER A 597 0.223 2.401 0.984 1.00 0.32 C ATOM 771 C SER A 597 -0.896 2.755 0.019 1.00 0.33 C ATOM 772 O SER A 597 -2.059 2.892 0.402 1.00 0.42 O ATOM 773 CB SER A 597 0.849 3.683 1.530 1.00 0.38 C ATOM 774 OG SER A 597 2.116 3.420 2.103 1.00 1.13 O ATOM 0 H SER A 597 2.168 2.010 0.303 1.00 0.30 H new ATOM 0 HA SER A 597 -0.182 1.820 1.813 1.00 0.32 H new ATOM 0 HB2 SER A 597 0.953 4.413 0.727 1.00 0.38 H new ATOM 0 HB3 SER A 597 0.191 4.124 2.279 1.00 0.38 H new ATOM 0 HG SER A 597 2.500 4.254 2.445 1.00 1.13 H new ATOM 780 N THR A 598 -0.510 2.915 -1.236 1.00 0.31 N ATOM 781 CA THR A 598 -1.441 3.121 -2.324 1.00 0.36 C ATOM 782 C THR A 598 -2.412 1.934 -2.435 1.00 0.38 C ATOM 783 O THR A 598 -3.612 2.110 -2.654 1.00 0.47 O ATOM 784 CB THR A 598 -0.649 3.315 -3.639 1.00 0.45 C ATOM 785 OG1 THR A 598 0.164 4.493 -3.543 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.573 3.430 -4.844 1.00 1.33 C ATOM 0 H THR A 598 0.468 2.905 -1.527 1.00 0.31 H new ATOM 0 HA THR A 598 -2.034 4.015 -2.131 1.00 0.36 H new ATOM 0 HB THR A 598 -0.020 2.436 -3.782 1.00 0.45 H new ATOM 0 HG1 THR A 598 0.666 4.613 -4.376 1.00 1.40 H new ATOM 0 HG21 THR A 598 -0.978 3.565 -5.747 1.00 1.33 H new ATOM 0 HG22 THR A 598 -2.168 2.521 -4.934 1.00 1.33 H new ATOM 0 HG23 THR A 598 -2.235 4.286 -4.714 1.00 1.33 H new ATOM 794 N CYS A 599 -1.883 0.730 -2.246 1.00 0.40 N ATOM 795 CA CYS A 599 -2.678 -0.490 -2.336 1.00 0.52 C ATOM 796 C CYS A 599 -3.575 -0.688 -1.119 1.00 0.59 C ATOM 797 O CYS A 599 -4.676 -1.218 -1.243 1.00 0.81 O ATOM 798 CB CYS A 599 -1.775 -1.703 -2.496 1.00 0.65 C ATOM 799 SG CYS A 599 -0.728 -1.655 -3.977 1.00 0.80 S ATOM 0 H CYS A 599 -0.899 0.572 -2.028 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.317 -0.384 -3.212 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.138 -1.787 -1.616 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.392 -2.601 -2.529 1.00 0.65 H new ATOM 804 N TYR A 600 -3.109 -0.291 0.063 1.00 0.72 N ATOM 805 CA TYR A 600 -3.909 -0.469 1.268 1.00 0.76 C ATOM 806 C TYR A 600 -5.210 0.313 1.125 1.00 0.92 C ATOM 807 O TYR A 600 -6.272 -0.123 1.570 1.00 1.32 O ATOM 808 CB TYR A 600 -3.153 -0.030 2.529 1.00 1.23 C ATOM 809 CG TYR A 600 -3.948 -0.263 3.794 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.482 0.794 4.518 1.00 1.54 C ATOM 811 CD2 TYR A 600 -4.183 -1.555 4.247 1.00 1.81 C ATOM 812 CE1 TYR A 600 -5.231 0.569 5.661 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.925 -1.790 5.390 1.00 1.88 C ATOM 814 CZ TYR A 600 -5.448 -0.726 6.094 1.00 1.34 C ATOM 815 OH TYR A 600 -6.199 -0.959 7.227 1.00 1.50 O ATOM 0 H TYR A 600 -2.200 0.147 0.210 1.00 0.72 H new ATOM 0 HA TYR A 600 -4.126 -1.531 1.382 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -2.211 -0.574 2.591 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -2.905 1.029 2.450 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.311 1.807 4.185 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.779 -2.391 3.696 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.644 1.401 6.212 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -5.094 -2.801 5.729 1.00 1.88 H new ATOM 0 HH TYR A 600 -6.254 -1.924 7.390 1.00 1.50 H new ATOM 825 N HIS A 601 -5.118 1.460 0.474 1.00 1.32 N ATOM 826 CA HIS A 601 -6.282 2.281 0.220 1.00 2.05 C ATOM 827 C HIS A 601 -7.216 1.585 -0.774 1.00 2.31 C ATOM 828 O HIS A 601 -8.430 1.542 -0.561 1.00 2.87 O ATOM 829 CB HIS A 601 -5.840 3.646 -0.320 1.00 2.65 C ATOM 830 CG HIS A 601 -6.935 4.667 -0.392 1.00 3.21 C ATOM 831 ND1 HIS A 601 -7.150 5.549 0.634 1.00 3.75 N ATOM 832 CD2 HIS A 601 -7.831 4.914 -1.381 1.00 3.78 C ATOM 833 CE1 HIS A 601 -8.164 6.307 0.255 1.00 4.41 C ATOM 834 NE2 HIS A 601 -8.610 5.960 -0.960 1.00 4.52 N ATOM 0 H HIS A 601 -4.244 1.842 0.112 1.00 1.32 H new ATOM 0 HA HIS A 601 -6.827 2.430 1.152 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -5.041 4.032 0.313 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -5.420 3.510 -1.317 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -7.914 4.387 -2.320 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -8.581 7.106 0.850 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -9.380 6.391 -1.472 1.00 4.52 H new ATOM 842 N GLU A 602 -6.643 0.997 -1.828 1.00 2.11 N ATOM 843 CA GLU A 602 -7.447 0.371 -2.877 1.00 2.52 C ATOM 844 C GLU A 602 -8.114 -0.919 -2.391 1.00 2.51 C ATOM 845 O GLU A 602 -9.221 -1.241 -2.807 1.00 3.03 O ATOM 846 CB GLU A 602 -6.616 0.102 -4.145 1.00 2.62 C ATOM 847 CG GLU A 602 -5.631 -1.060 -4.048 1.00 2.43 C ATOM 848 CD GLU A 602 -4.886 -1.301 -5.344 1.00 3.14 C ATOM 849 OE1 GLU A 602 -5.531 -1.672 -6.344 1.00 3.38 O ATOM 850 OE2 GLU A 602 -3.650 -1.126 -5.362 1.00 3.85 O ATOM 0 H GLU A 602 -5.635 0.942 -1.976 1.00 2.11 H new ATOM 0 HA GLU A 602 -8.235 1.080 -3.131 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -7.299 -0.091 -4.972 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -6.061 1.007 -4.394 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -4.913 -0.858 -3.253 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.169 -1.966 -3.769 1.00 2.43 H new ATOM 857 N THR A 603 -7.449 -1.655 -1.511 1.00 2.11 N ATOM 858 CA THR A 603 -8.001 -2.905 -1.014 1.00 2.36 C ATOM 859 C THR A 603 -9.075 -2.654 0.046 1.00 2.86 C ATOM 860 O THR A 603 -9.841 -3.552 0.388 1.00 3.30 O ATOM 861 CB THR A 603 -6.901 -3.829 -0.438 1.00 2.18 C ATOM 862 OG1 THR A 603 -7.451 -5.114 -0.127 1.00 2.46 O ATOM 863 CG2 THR A 603 -6.276 -3.233 0.813 1.00 2.65 C ATOM 0 H THR A 603 -6.535 -1.410 -1.130 1.00 2.11 H new ATOM 0 HA THR A 603 -8.458 -3.408 -1.866 1.00 2.36 H new ATOM 0 HB THR A 603 -6.125 -3.933 -1.196 1.00 2.18 H new ATOM 0 HG1 THR A 603 -8.412 -5.026 0.044 1.00 2.46 H new ATOM 0 HG21 THR A 603 -5.508 -3.907 1.192 1.00 2.65 H new ATOM 0 HG22 THR A 603 -5.827 -2.270 0.572 1.00 2.65 H new ATOM 0 HG23 THR A 603 -7.045 -3.095 1.573 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 1.141 -2.376 -5.221 1.00 0.42 ZN