USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=14 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 586 ASN : amide:sc= -0.409 K(o=-0.41,f=-3.2!) USER MOD Set 1.2: A 598 THR OG1 : rot -150:sc= 0 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 180:sc= 0.145 USER MOD Single : A 557 SER OG : rot -120:sc= 0.45 USER MOD Single : A 558 GLN :FLIP amide:sc= -0.0867 F(o=-1.3,f=-0.087) USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 563 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 154:sc= 0.00833 USER MOD Single : A 579 SER OG : rot -72:sc= 1.01 USER MOD Single : A 585 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 587 THR OG1 : rot 59:sc= -0.489 USER MOD Single : A 591 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.37) USER MOD Single : A 593 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= -0.0539 USER MOD Single : A 600 TYR OH : rot 168:sc= -0.36 USER MOD Single : A 601 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.06) USER MOD Single : A 603 THR OG1 : rot 180:sc= -0.298 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.584 10.036 2.483 1.00 3.09 N ATOM 2 CA GLY A 548 4.944 10.242 2.019 1.00 3.16 C ATOM 3 C GLY A 548 5.982 9.535 2.857 1.00 2.99 C ATOM 4 O GLY A 548 7.184 9.716 2.649 1.00 3.20 O ATOM 0 HA2 GLY A 548 5.024 9.896 0.989 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.159 11.310 2.014 1.00 3.16 H new ATOM 8 N LYS A 549 5.535 8.733 3.808 1.00 2.86 N ATOM 9 CA LYS A 549 6.459 7.971 4.625 1.00 2.83 C ATOM 10 C LYS A 549 6.909 6.721 3.892 1.00 2.11 C ATOM 11 O LYS A 549 6.118 6.059 3.217 1.00 1.90 O ATOM 12 CB LYS A 549 5.849 7.605 5.979 1.00 3.31 C ATOM 13 CG LYS A 549 5.586 8.816 6.857 1.00 4.11 C ATOM 14 CD LYS A 549 5.534 8.457 8.333 1.00 4.62 C ATOM 15 CE LYS A 549 6.844 7.845 8.811 1.00 5.30 C ATOM 16 NZ LYS A 549 6.940 7.829 10.295 1.00 5.90 N ATOM 0 H LYS A 549 4.549 8.594 4.031 1.00 2.86 H new ATOM 0 HA LYS A 549 7.327 8.602 4.814 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.913 7.070 5.817 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.520 6.923 6.501 1.00 3.31 H new ATOM 0 HG2 LYS A 549 6.368 9.558 6.693 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.643 9.277 6.564 1.00 4.11 H new ATOM 0 HD2 LYS A 549 5.315 9.351 8.917 1.00 4.62 H new ATOM 0 HD3 LYS A 549 4.719 7.755 8.508 1.00 4.62 H new ATOM 0 HE2 LYS A 549 6.929 6.827 8.431 1.00 5.30 H new ATOM 0 HE3 LYS A 549 7.680 8.410 8.399 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 7.846 7.405 10.580 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 6.884 8.802 10.657 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 6.157 7.269 10.688 1.00 5.90 H new ATOM 30 N TYR A 550 8.189 6.429 4.015 1.00 1.94 N ATOM 31 CA TYR A 550 8.779 5.255 3.407 1.00 1.39 C ATOM 32 C TYR A 550 9.184 4.277 4.495 1.00 1.35 C ATOM 33 O TYR A 550 9.319 4.653 5.657 1.00 1.69 O ATOM 34 CB TYR A 550 10.002 5.639 2.568 1.00 1.47 C ATOM 35 CG TYR A 550 11.272 5.873 3.365 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.169 4.834 3.588 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.580 7.122 3.885 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.334 5.033 4.303 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.744 7.331 4.603 1.00 2.61 C ATOM 40 CZ TYR A 550 13.618 6.283 4.810 1.00 2.43 C ATOM 41 OH TYR A 550 14.776 6.487 5.526 1.00 2.79 O ATOM 0 H TYR A 550 8.850 7.001 4.541 1.00 1.94 H new ATOM 0 HA TYR A 550 8.045 4.789 2.749 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.187 4.850 1.839 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.770 6.544 2.006 1.00 1.47 H new ATOM 0 HD1 TYR A 550 11.950 3.852 3.194 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.899 7.945 3.727 1.00 2.30 H new ATOM 0 HE1 TYR A 550 14.019 4.214 4.464 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.968 8.310 5.000 1.00 2.61 H new ATOM 0 HH TYR A 550 14.824 7.424 5.811 1.00 2.79 H new ATOM 51 N VAL A 551 9.384 3.036 4.115 1.00 1.06 N ATOM 52 CA VAL A 551 9.818 2.023 5.057 1.00 1.12 C ATOM 53 C VAL A 551 11.193 1.516 4.648 1.00 0.95 C ATOM 54 O VAL A 551 11.447 1.253 3.475 1.00 0.76 O ATOM 55 CB VAL A 551 8.829 0.836 5.113 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.298 -0.206 6.116 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.427 1.321 5.457 1.00 1.44 C ATOM 0 H VAL A 551 9.254 2.701 3.160 1.00 1.06 H new ATOM 0 HA VAL A 551 9.858 2.475 6.048 1.00 1.12 H new ATOM 0 HB VAL A 551 8.797 0.371 4.128 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.588 -1.033 6.140 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.279 -0.578 5.822 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.363 0.245 7.106 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.746 0.471 5.491 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.441 1.814 6.429 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.089 2.026 4.697 1.00 1.44 H new ATOM 67 N VAL A 552 12.088 1.422 5.620 1.00 1.09 N ATOM 68 CA VAL A 552 13.456 1.003 5.366 1.00 1.03 C ATOM 69 C VAL A 552 13.493 -0.461 4.950 1.00 1.04 C ATOM 70 O VAL A 552 12.883 -1.312 5.602 1.00 1.24 O ATOM 71 CB VAL A 552 14.349 1.216 6.608 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.794 0.838 6.309 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.258 2.659 7.089 1.00 1.38 C ATOM 0 H VAL A 552 11.888 1.632 6.598 1.00 1.09 H new ATOM 0 HA VAL A 552 13.846 1.618 4.555 1.00 1.03 H new ATOM 0 HB VAL A 552 13.988 0.564 7.404 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.403 0.997 7.199 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.843 -0.211 6.018 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.171 1.458 5.496 1.00 1.21 H new ATOM 0 HG21 VAL A 552 14.893 2.791 7.965 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.590 3.329 6.295 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.226 2.891 7.351 1.00 1.38 H new ATOM 83 N VAL A 553 14.198 -0.730 3.857 1.00 0.91 N ATOM 84 CA VAL A 553 14.288 -2.072 3.300 1.00 1.01 C ATOM 85 C VAL A 553 14.876 -3.044 4.310 1.00 1.28 C ATOM 86 O VAL A 553 15.977 -2.831 4.824 1.00 1.38 O ATOM 87 CB VAL A 553 15.144 -2.101 2.012 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.229 -3.511 1.447 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.577 -1.144 0.978 1.00 0.77 C ATOM 0 H VAL A 553 14.721 -0.027 3.335 1.00 0.91 H new ATOM 0 HA VAL A 553 13.271 -2.377 3.052 1.00 1.01 H new ATOM 0 HB VAL A 553 16.154 -1.779 2.267 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.836 -3.504 0.542 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.685 -4.172 2.185 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.227 -3.869 1.209 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.190 -1.176 0.078 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.556 -1.437 0.732 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.577 -0.131 1.381 1.00 0.77 H new ATOM 99 N PRO A 554 14.126 -4.110 4.620 1.00 1.48 N ATOM 100 CA PRO A 554 14.587 -5.165 5.520 1.00 1.79 C ATOM 101 C PRO A 554 15.852 -5.834 4.993 1.00 1.89 C ATOM 102 O PRO A 554 15.990 -6.010 3.780 1.00 1.85 O ATOM 103 CB PRO A 554 13.421 -6.160 5.552 1.00 1.98 C ATOM 104 CG PRO A 554 12.237 -5.393 5.069 1.00 1.83 C ATOM 105 CD PRO A 554 12.771 -4.366 4.111 1.00 1.49 C ATOM 0 HA PRO A 554 14.846 -4.781 6.507 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.620 -7.020 4.913 1.00 1.98 H new ATOM 0 HB3 PRO A 554 13.258 -6.543 6.560 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.521 -6.051 4.577 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.715 -4.918 5.899 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.789 -4.740 3.087 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.163 -3.461 4.109 1.00 1.49 H new ATOM 113 N GLU A 555 16.763 -6.189 5.898 1.00 2.09 N ATOM 114 CA GLU A 555 18.095 -6.673 5.526 1.00 2.26 C ATOM 115 C GLU A 555 18.030 -7.747 4.441 1.00 2.52 C ATOM 116 O GLU A 555 18.731 -7.671 3.427 1.00 2.79 O ATOM 117 CB GLU A 555 18.815 -7.224 6.759 1.00 2.49 C ATOM 118 CG GLU A 555 20.251 -7.640 6.490 1.00 2.97 C ATOM 119 CD GLU A 555 20.931 -8.234 7.706 1.00 3.60 C ATOM 120 OE1 GLU A 555 21.316 -7.468 8.613 1.00 3.96 O ATOM 121 OE2 GLU A 555 21.094 -9.471 7.757 1.00 4.17 O ATOM 0 H GLU A 555 16.602 -6.150 6.904 1.00 2.09 H new ATOM 0 HA GLU A 555 18.651 -5.827 5.122 1.00 2.26 H new ATOM 0 HB2 GLU A 555 18.806 -6.467 7.543 1.00 2.49 H new ATOM 0 HB3 GLU A 555 18.262 -8.083 7.139 1.00 2.49 H new ATOM 0 HG2 GLU A 555 20.267 -8.368 5.679 1.00 2.97 H new ATOM 0 HG3 GLU A 555 20.818 -6.773 6.151 1.00 2.97 H new ATOM 128 N THR A 556 17.176 -8.730 4.652 1.00 2.71 N ATOM 129 CA THR A 556 17.049 -9.829 3.721 1.00 3.11 C ATOM 130 C THR A 556 15.736 -9.763 2.936 1.00 2.98 C ATOM 131 O THR A 556 15.725 -9.363 1.768 1.00 3.43 O ATOM 132 CB THR A 556 17.163 -11.172 4.464 1.00 3.64 C ATOM 133 OG1 THR A 556 16.288 -11.174 5.606 1.00 3.57 O ATOM 134 CG2 THR A 556 18.594 -11.423 4.912 1.00 4.04 C ATOM 0 H THR A 556 16.560 -8.788 5.463 1.00 2.71 H new ATOM 0 HA THR A 556 17.864 -9.748 3.002 1.00 3.11 H new ATOM 0 HB THR A 556 16.871 -11.969 3.780 1.00 3.64 H new ATOM 0 HG1 THR A 556 16.363 -12.032 6.074 1.00 3.57 H new ATOM 0 HG21 THR A 556 18.649 -12.378 5.435 1.00 4.04 H new ATOM 0 HG22 THR A 556 19.249 -11.448 4.041 1.00 4.04 H new ATOM 0 HG23 THR A 556 18.911 -10.624 5.582 1.00 4.04 H new ATOM 142 N SER A 557 14.637 -10.132 3.598 1.00 2.67 N ATOM 143 CA SER A 557 13.324 -10.256 2.961 1.00 2.68 C ATOM 144 C SER A 557 13.377 -11.347 1.889 1.00 2.64 C ATOM 145 O SER A 557 13.057 -12.504 2.155 1.00 2.97 O ATOM 146 CB SER A 557 12.862 -8.910 2.366 1.00 2.59 C ATOM 147 OG SER A 557 11.520 -8.972 1.911 1.00 3.03 O ATOM 0 H SER A 557 14.633 -10.354 4.594 1.00 2.67 H new ATOM 0 HA SER A 557 12.591 -10.540 3.717 1.00 2.68 H new ATOM 0 HB2 SER A 557 12.955 -8.128 3.119 1.00 2.59 H new ATOM 0 HB3 SER A 557 13.515 -8.635 1.538 1.00 2.59 H new ATOM 0 HG SER A 557 11.490 -8.771 0.952 1.00 3.03 H new ATOM 153 N GLN A 558 13.820 -10.972 0.697 1.00 2.76 N ATOM 154 CA GLN A 558 14.040 -11.906 -0.398 1.00 2.88 C ATOM 155 C GLN A 558 15.207 -11.406 -1.235 1.00 2.48 C ATOM 156 O GLN A 558 16.352 -11.804 -1.042 1.00 2.89 O ATOM 157 CB GLN A 558 12.790 -12.042 -1.283 1.00 3.45 C ATOM 158 CG GLN A 558 11.617 -12.747 -0.616 1.00 4.09 C ATOM 159 CD GLN A 558 11.914 -14.201 -0.286 1.00 4.62 C ATOM 160 OE1 GLN A 558 12.771 -14.827 -1.078 1.00 5.05 O flip ATOM 161 NE2 GLN A 558 11.370 -14.759 0.666 1.00 5.06 N flip ATOM 0 H GLN A 558 14.038 -10.004 0.461 1.00 2.76 H new ATOM 0 HA GLN A 558 14.259 -12.889 0.019 1.00 2.88 H new ATOM 0 HB2 GLN A 558 12.470 -11.047 -1.594 1.00 3.45 H new ATOM 0 HB3 GLN A 558 13.059 -12.588 -2.188 1.00 3.45 H new ATOM 0 HG2 GLN A 558 11.354 -12.218 0.300 1.00 4.09 H new ATOM 0 HG3 GLN A 558 10.749 -12.698 -1.273 1.00 4.09 H new ATOM 0 HE21 GLN A 558 10.715 -14.243 1.253 1.00 5.06 H new ATOM 0 HE22 GLN A 558 11.574 -15.738 0.868 1.00 5.06 H new ATOM 170 N ASP A 559 14.896 -10.504 -2.151 1.00 2.20 N ATOM 171 CA ASP A 559 15.902 -9.813 -2.945 1.00 2.05 C ATOM 172 C ASP A 559 15.777 -8.310 -2.717 1.00 1.86 C ATOM 173 O ASP A 559 15.790 -7.515 -3.661 1.00 2.54 O ATOM 174 CB ASP A 559 15.751 -10.163 -4.438 1.00 2.32 C ATOM 175 CG ASP A 559 14.375 -9.846 -5.004 1.00 2.68 C ATOM 176 OD1 ASP A 559 13.373 -10.016 -4.276 1.00 3.23 O ATOM 177 OD2 ASP A 559 14.290 -9.395 -6.166 1.00 3.03 O ATOM 0 H ASP A 559 13.938 -10.229 -2.366 1.00 2.20 H new ATOM 0 HA ASP A 559 16.895 -10.136 -2.632 1.00 2.05 H new ATOM 0 HB2 ASP A 559 16.503 -9.617 -5.008 1.00 2.32 H new ATOM 0 HB3 ASP A 559 15.955 -11.225 -4.576 1.00 2.32 H new ATOM 182 N MET A 560 15.657 -7.938 -1.436 1.00 1.49 N ATOM 183 CA MET A 560 15.404 -6.549 -1.030 1.00 1.29 C ATOM 184 C MET A 560 14.095 -6.052 -1.635 1.00 1.12 C ATOM 185 O MET A 560 13.933 -4.866 -1.942 1.00 1.23 O ATOM 186 CB MET A 560 16.576 -5.633 -1.418 1.00 1.34 C ATOM 187 CG MET A 560 17.836 -5.880 -0.603 1.00 1.59 C ATOM 188 SD MET A 560 19.167 -4.735 -1.009 1.00 2.25 S ATOM 189 CE MET A 560 20.355 -5.136 0.271 1.00 2.61 C ATOM 0 H MET A 560 15.732 -8.589 -0.654 1.00 1.49 H new ATOM 0 HA MET A 560 15.314 -6.521 0.056 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.803 -5.775 -2.475 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.271 -4.594 -1.294 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.600 -5.794 0.458 1.00 1.59 H new ATOM 0 HG3 MET A 560 18.178 -6.901 -0.771 1.00 1.59 H new ATOM 0 HE1 MET A 560 21.239 -4.509 0.156 1.00 2.61 H new ATOM 0 HE2 MET A 560 19.909 -4.958 1.250 1.00 2.61 H new ATOM 0 HE3 MET A 560 20.640 -6.185 0.187 1.00 2.61 H new ATOM 199 N ALA A 561 13.154 -6.974 -1.770 1.00 0.94 N ATOM 200 CA ALA A 561 11.888 -6.702 -2.423 1.00 0.77 C ATOM 201 C ALA A 561 10.758 -7.467 -1.739 1.00 0.73 C ATOM 202 O ALA A 561 11.007 -8.419 -0.993 1.00 0.95 O ATOM 203 CB ALA A 561 11.979 -7.088 -3.896 1.00 0.94 C ATOM 0 H ALA A 561 13.249 -7.931 -1.429 1.00 0.94 H new ATOM 0 HA ALA A 561 11.670 -5.637 -2.347 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.027 -6.883 -4.385 1.00 0.94 H new ATOM 0 HB2 ALA A 561 12.766 -6.507 -4.376 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.209 -8.150 -3.980 1.00 0.94 H new ATOM 209 N PHE A 562 9.525 -7.026 -1.971 1.00 0.55 N ATOM 210 CA PHE A 562 8.341 -7.763 -1.538 1.00 0.57 C ATOM 211 C PHE A 562 7.332 -7.744 -2.677 1.00 0.47 C ATOM 212 O PHE A 562 7.466 -6.949 -3.605 1.00 0.43 O ATOM 213 CB PHE A 562 7.717 -7.165 -0.262 1.00 0.65 C ATOM 214 CG PHE A 562 6.956 -5.875 -0.453 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.589 -5.903 -0.702 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.588 -4.648 -0.366 1.00 0.85 C ATOM 217 CE1 PHE A 562 4.870 -4.735 -0.849 1.00 0.84 C ATOM 218 CE2 PHE A 562 6.873 -3.472 -0.516 1.00 0.90 C ATOM 219 CZ PHE A 562 5.513 -3.518 -0.761 1.00 0.63 C ATOM 0 H PHE A 562 9.319 -6.155 -2.460 1.00 0.55 H new ATOM 0 HA PHE A 562 8.631 -8.785 -1.293 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.043 -7.903 0.172 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.512 -6.993 0.464 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.082 -6.853 -0.782 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.651 -4.607 -0.179 1.00 0.85 H new ATOM 0 HE1 PHE A 562 3.806 -4.773 -1.033 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.377 -2.520 -0.442 1.00 0.90 H new ATOM 0 HZ PHE A 562 4.955 -2.602 -0.883 1.00 0.63 H new ATOM 229 N LYS A 563 6.333 -8.605 -2.626 1.00 0.54 N ATOM 230 CA LYS A 563 5.368 -8.674 -3.706 1.00 0.52 C ATOM 231 C LYS A 563 4.001 -8.189 -3.238 1.00 0.45 C ATOM 232 O LYS A 563 3.440 -8.712 -2.275 1.00 0.54 O ATOM 233 CB LYS A 563 5.308 -10.097 -4.258 1.00 0.71 C ATOM 234 CG LYS A 563 4.464 -10.234 -5.514 1.00 0.80 C ATOM 235 CD LYS A 563 4.876 -11.456 -6.322 1.00 1.01 C ATOM 236 CE LYS A 563 4.771 -12.735 -5.503 1.00 1.60 C ATOM 237 NZ LYS A 563 5.375 -13.905 -6.198 1.00 2.18 N ATOM 0 H LYS A 563 6.170 -9.258 -1.859 1.00 0.54 H new ATOM 0 HA LYS A 563 5.684 -8.013 -4.513 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.321 -10.436 -4.474 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.908 -10.758 -3.489 1.00 0.71 H new ATOM 0 HG2 LYS A 563 3.412 -10.313 -5.242 1.00 0.80 H new ATOM 0 HG3 LYS A 563 4.569 -9.338 -6.126 1.00 0.80 H new ATOM 0 HD2 LYS A 563 4.244 -11.537 -7.206 1.00 1.01 H new ATOM 0 HD3 LYS A 563 5.901 -11.332 -6.673 1.00 1.01 H new ATOM 0 HE2 LYS A 563 5.267 -12.590 -4.543 1.00 1.60 H new ATOM 0 HE3 LYS A 563 3.722 -12.943 -5.292 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 5.279 -14.751 -5.601 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 4.886 -14.062 -7.102 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 6.383 -13.720 -6.377 1.00 2.18 H new ATOM 251 N CYS A 564 3.493 -7.167 -3.919 1.00 0.35 N ATOM 252 CA CYS A 564 2.216 -6.559 -3.588 1.00 0.33 C ATOM 253 C CYS A 564 1.082 -7.478 -4.028 1.00 0.33 C ATOM 254 O CYS A 564 0.849 -7.649 -5.220 1.00 0.36 O ATOM 255 CB CYS A 564 2.120 -5.202 -4.302 1.00 0.34 C ATOM 256 SG CYS A 564 0.556 -4.313 -4.108 1.00 0.41 S ATOM 0 H CYS A 564 3.960 -6.738 -4.718 1.00 0.35 H new ATOM 0 HA CYS A 564 2.136 -6.407 -2.512 1.00 0.33 H new ATOM 0 HB2 CYS A 564 2.925 -4.564 -3.938 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.296 -5.360 -5.366 1.00 0.34 H new ATOM 261 N PRO A 565 0.346 -8.053 -3.069 1.00 0.35 N ATOM 262 CA PRO A 565 -0.694 -9.053 -3.346 1.00 0.39 C ATOM 263 C PRO A 565 -1.953 -8.473 -3.989 1.00 0.41 C ATOM 264 O PRO A 565 -2.716 -9.197 -4.625 1.00 0.49 O ATOM 265 CB PRO A 565 -1.034 -9.618 -1.957 1.00 0.44 C ATOM 266 CG PRO A 565 0.050 -9.131 -1.058 1.00 0.63 C ATOM 267 CD PRO A 565 0.487 -7.817 -1.627 1.00 0.39 C ATOM 0 HA PRO A 565 -0.334 -9.792 -4.062 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -2.011 -9.271 -1.619 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -1.071 -10.707 -1.974 1.00 0.44 H new ATOM 0 HG2 PRO A 565 -0.311 -9.015 -0.036 1.00 0.63 H new ATOM 0 HG3 PRO A 565 0.879 -9.838 -1.025 1.00 0.63 H new ATOM 0 HD2 PRO A 565 -0.140 -6.994 -1.284 1.00 0.39 H new ATOM 0 HD3 PRO A 565 1.513 -7.573 -1.351 1.00 0.39 H new ATOM 275 N ILE A 566 -2.173 -7.172 -3.826 1.00 0.42 N ATOM 276 CA ILE A 566 -3.403 -6.557 -4.287 1.00 0.49 C ATOM 277 C ILE A 566 -3.421 -6.476 -5.814 1.00 0.45 C ATOM 278 O ILE A 566 -4.449 -6.697 -6.448 1.00 0.56 O ATOM 279 CB ILE A 566 -3.559 -5.133 -3.712 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.318 -5.127 -2.199 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.946 -4.593 -4.021 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.537 -3.778 -1.544 1.00 0.94 C ATOM 0 H ILE A 566 -1.517 -6.530 -3.380 1.00 0.42 H new ATOM 0 HA ILE A 566 -4.230 -7.177 -3.940 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.814 -4.491 -4.181 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -3.980 -5.857 -1.733 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.296 -5.453 -2.003 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -5.045 -3.588 -3.611 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -5.091 -4.560 -5.101 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.698 -5.243 -3.573 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.346 -3.858 -0.474 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.856 -3.047 -1.980 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.566 -3.458 -1.706 1.00 0.94 H new ATOM 294 N CYS A 567 -2.267 -6.167 -6.391 1.00 0.40 N ATOM 295 CA CYS A 567 -2.161 -5.939 -7.828 1.00 0.43 C ATOM 296 C CYS A 567 -1.026 -6.742 -8.467 1.00 0.38 C ATOM 297 O CYS A 567 -0.772 -6.614 -9.666 1.00 0.45 O ATOM 298 CB CYS A 567 -2.005 -4.446 -8.100 1.00 0.59 C ATOM 299 SG CYS A 567 -0.528 -3.715 -7.328 1.00 0.70 S ATOM 0 H CYS A 567 -1.387 -6.068 -5.884 1.00 0.40 H new ATOM 0 HA CYS A 567 -3.081 -6.294 -8.292 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.959 -4.284 -9.177 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.890 -3.925 -7.736 1.00 0.59 H new ATOM 304 N LYS A 568 -0.347 -7.555 -7.654 1.00 0.37 N ATOM 305 CA LYS A 568 0.699 -8.470 -8.131 1.00 0.44 C ATOM 306 C LYS A 568 1.980 -7.755 -8.568 1.00 0.49 C ATOM 307 O LYS A 568 2.690 -8.237 -9.451 1.00 0.62 O ATOM 308 CB LYS A 568 0.181 -9.343 -9.275 1.00 0.55 C ATOM 309 CG LYS A 568 -0.956 -10.268 -8.880 1.00 1.14 C ATOM 310 CD LYS A 568 -1.382 -11.135 -10.056 1.00 1.37 C ATOM 311 CE LYS A 568 -0.225 -11.982 -10.567 1.00 2.17 C ATOM 312 NZ LYS A 568 -0.588 -12.753 -11.784 1.00 2.71 N ATOM 0 H LYS A 568 -0.505 -7.599 -6.647 1.00 0.37 H new ATOM 0 HA LYS A 568 0.957 -9.096 -7.276 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.154 -8.698 -10.087 1.00 0.55 H new ATOM 0 HB3 LYS A 568 1.005 -9.942 -9.663 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -0.643 -10.902 -8.050 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.804 -9.680 -8.530 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -2.204 -11.783 -9.753 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -1.755 -10.502 -10.861 1.00 1.37 H new ATOM 0 HE2 LYS A 568 0.625 -11.337 -10.788 1.00 2.17 H new ATOM 0 HE3 LYS A 568 0.092 -12.671 -9.784 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 0.230 -13.315 -12.096 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -1.382 -13.389 -11.568 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -0.866 -12.096 -12.541 1.00 2.71 H new ATOM 326 N GLU A 569 2.292 -6.626 -7.952 1.00 0.48 N ATOM 327 CA GLU A 569 3.534 -5.933 -8.263 1.00 0.61 C ATOM 328 C GLU A 569 4.676 -6.499 -7.432 1.00 0.54 C ATOM 329 O GLU A 569 4.544 -6.658 -6.224 1.00 0.52 O ATOM 330 CB GLU A 569 3.427 -4.443 -7.948 1.00 0.83 C ATOM 331 CG GLU A 569 2.350 -3.699 -8.708 1.00 1.39 C ATOM 332 CD GLU A 569 2.200 -2.276 -8.210 1.00 2.55 C ATOM 333 OE1 GLU A 569 2.639 -1.339 -8.936 1.00 3.15 O ATOM 334 OE2 GLU A 569 1.640 -2.085 -7.116 1.00 3.34 O ATOM 0 H GLU A 569 1.713 -6.174 -7.244 1.00 0.48 H new ATOM 0 HA GLU A 569 3.724 -6.074 -9.327 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.242 -4.326 -6.880 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.388 -3.974 -8.159 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.593 -3.690 -9.770 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.401 -4.224 -8.603 1.00 1.39 H new ATOM 341 N THR A 570 5.797 -6.783 -8.062 1.00 0.68 N ATOM 342 CA THR A 570 7.008 -7.052 -7.322 1.00 0.68 C ATOM 343 C THR A 570 7.674 -5.721 -6.993 1.00 0.66 C ATOM 344 O THR A 570 8.094 -4.981 -7.888 1.00 0.82 O ATOM 345 CB THR A 570 7.967 -7.947 -8.127 1.00 0.89 C ATOM 346 OG1 THR A 570 7.289 -9.149 -8.522 1.00 1.01 O ATOM 347 CG2 THR A 570 9.189 -8.305 -7.300 1.00 0.95 C ATOM 0 H THR A 570 5.893 -6.833 -9.076 1.00 0.68 H new ATOM 0 HA THR A 570 6.760 -7.587 -6.405 1.00 0.68 H new ATOM 0 HB THR A 570 8.291 -7.398 -9.011 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.901 -9.716 -9.036 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.854 -8.938 -7.888 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.715 -7.394 -7.014 1.00 0.95 H new ATOM 0 HG23 THR A 570 8.877 -8.841 -6.403 1.00 0.95 H new ATOM 355 N VAL A 571 7.765 -5.422 -5.710 1.00 0.55 N ATOM 356 CA VAL A 571 8.205 -4.116 -5.260 1.00 0.60 C ATOM 357 C VAL A 571 9.672 -4.139 -4.893 1.00 0.70 C ATOM 358 O VAL A 571 10.067 -4.809 -3.947 1.00 0.72 O ATOM 359 CB VAL A 571 7.399 -3.657 -4.030 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.660 -2.189 -3.728 1.00 0.73 C ATOM 361 CG2 VAL A 571 5.914 -3.926 -4.230 1.00 0.63 C ATOM 0 H VAL A 571 7.538 -6.072 -4.957 1.00 0.55 H new ATOM 0 HA VAL A 571 8.044 -3.420 -6.083 1.00 0.60 H new ATOM 0 HB VAL A 571 7.730 -4.235 -3.167 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.080 -1.888 -2.856 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.721 -2.042 -3.526 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.366 -1.583 -4.585 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.362 -3.595 -3.350 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.560 -3.382 -5.106 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.754 -4.994 -4.377 1.00 0.63 H new ATOM 371 N THR A 572 10.455 -3.378 -5.630 1.00 0.95 N ATOM 372 CA THR A 572 11.879 -3.272 -5.390 1.00 1.07 C ATOM 373 C THR A 572 12.181 -1.947 -4.716 1.00 1.19 C ATOM 374 O THR A 572 11.371 -1.023 -4.780 1.00 1.59 O ATOM 375 CB THR A 572 12.670 -3.382 -6.707 1.00 1.52 C ATOM 376 OG1 THR A 572 12.135 -2.471 -7.677 1.00 1.89 O ATOM 377 CG2 THR A 572 12.617 -4.801 -7.254 1.00 1.74 C ATOM 0 H THR A 572 10.121 -2.815 -6.413 1.00 0.95 H new ATOM 0 HA THR A 572 12.184 -4.093 -4.741 1.00 1.07 H new ATOM 0 HB THR A 572 13.710 -3.127 -6.503 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.644 -2.545 -8.511 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.183 -4.854 -8.184 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.050 -5.488 -6.527 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.580 -5.079 -7.443 1.00 1.74 H new ATOM 385 N GLY A 573 13.330 -1.844 -4.082 1.00 1.22 N ATOM 386 CA GLY A 573 13.645 -0.640 -3.359 1.00 1.36 C ATOM 387 C GLY A 573 14.994 -0.092 -3.741 1.00 1.72 C ATOM 388 O GLY A 573 15.851 -0.817 -4.250 1.00 2.20 O ATOM 0 H GLY A 573 14.048 -2.568 -4.054 1.00 1.22 H new ATOM 0 HA2 GLY A 573 12.880 0.111 -3.554 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.626 -0.844 -2.288 1.00 1.36 H new ATOM 392 N VAL A 574 15.168 1.194 -3.512 1.00 1.77 N ATOM 393 CA VAL A 574 16.350 1.903 -3.962 1.00 2.23 C ATOM 394 C VAL A 574 17.198 2.319 -2.772 1.00 2.02 C ATOM 395 O VAL A 574 16.678 2.610 -1.692 1.00 1.69 O ATOM 396 CB VAL A 574 15.958 3.160 -4.782 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.191 3.892 -5.295 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.039 2.784 -5.939 1.00 2.97 C ATOM 0 H VAL A 574 14.497 1.776 -3.011 1.00 1.77 H new ATOM 0 HA VAL A 574 16.925 1.231 -4.599 1.00 2.23 H new ATOM 0 HB VAL A 574 15.419 3.835 -4.117 1.00 2.72 H new ATOM 0 HG11 VAL A 574 16.883 4.768 -5.866 1.00 3.24 H new ATOM 0 HG12 VAL A 574 17.805 4.206 -4.451 1.00 3.24 H new ATOM 0 HG13 VAL A 574 17.769 3.226 -5.936 1.00 3.24 H new ATOM 0 HG21 VAL A 574 14.776 3.680 -6.501 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.550 2.081 -6.596 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.132 2.322 -5.548 1.00 2.97 H new ATOM 408 N TYR A 575 18.508 2.316 -2.957 1.00 2.33 N ATOM 409 CA TYR A 575 19.401 2.802 -1.927 1.00 2.23 C ATOM 410 C TYR A 575 19.406 4.321 -1.956 1.00 2.39 C ATOM 411 O TYR A 575 19.785 4.931 -2.954 1.00 2.82 O ATOM 412 CB TYR A 575 20.819 2.263 -2.133 1.00 2.60 C ATOM 413 CG TYR A 575 21.795 2.718 -1.072 1.00 2.58 C ATOM 414 CD1 TYR A 575 22.931 3.434 -1.417 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.574 2.443 0.273 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.828 3.854 -0.455 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.467 2.861 1.242 1.00 2.73 C ATOM 418 CZ TYR A 575 23.590 3.542 0.885 1.00 2.73 C ATOM 419 OH TYR A 575 24.486 3.983 1.835 1.00 2.89 O ATOM 0 H TYR A 575 18.970 1.985 -3.804 1.00 2.33 H new ATOM 0 HA TYR A 575 19.050 2.452 -0.956 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.787 1.174 -2.144 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.182 2.581 -3.110 1.00 2.60 H new ATOM 0 HD1 TYR A 575 23.117 3.667 -2.455 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.691 1.894 0.565 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.705 4.418 -0.736 1.00 3.02 H new ATOM 0 HE2 TYR A 575 22.273 2.647 2.283 1.00 2.73 H new ATOM 0 HH TYR A 575 24.030 4.072 2.698 1.00 2.89 H new ATOM 429 N ASP A 576 18.985 4.921 -0.859 1.00 2.18 N ATOM 430 CA ASP A 576 18.921 6.366 -0.760 1.00 2.47 C ATOM 431 C ASP A 576 20.224 6.883 -0.187 1.00 2.58 C ATOM 432 O ASP A 576 20.470 6.772 1.009 1.00 2.48 O ATOM 433 CB ASP A 576 17.745 6.782 0.121 1.00 2.55 C ATOM 434 CG ASP A 576 17.581 8.281 0.209 1.00 2.97 C ATOM 435 OD1 ASP A 576 16.791 8.842 -0.579 1.00 3.34 O ATOM 436 OD2 ASP A 576 18.256 8.903 1.057 1.00 3.31 O ATOM 0 H ASP A 576 18.681 4.427 -0.020 1.00 2.18 H new ATOM 0 HA ASP A 576 18.771 6.794 -1.751 1.00 2.47 H new ATOM 0 HB2 ASP A 576 16.828 6.343 -0.273 1.00 2.55 H new ATOM 0 HB3 ASP A 576 17.887 6.377 1.123 1.00 2.55 H new ATOM 441 N GLU A 577 21.071 7.421 -1.050 1.00 3.04 N ATOM 442 CA GLU A 577 22.392 7.880 -0.640 1.00 3.38 C ATOM 443 C GLU A 577 22.306 9.106 0.264 1.00 3.38 C ATOM 444 O GLU A 577 23.224 9.380 1.038 1.00 3.60 O ATOM 445 CB GLU A 577 23.255 8.186 -1.862 1.00 4.06 C ATOM 446 CG GLU A 577 23.446 6.990 -2.788 1.00 4.31 C ATOM 447 CD GLU A 577 24.467 7.251 -3.876 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.055 7.607 -5.002 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.680 7.097 -3.618 1.00 5.47 O ATOM 0 H GLU A 577 20.868 7.551 -2.041 1.00 3.04 H new ATOM 0 HA GLU A 577 22.856 7.076 -0.069 1.00 3.38 H new ATOM 0 HB2 GLU A 577 22.799 9.001 -2.424 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.232 8.536 -1.528 1.00 4.06 H new ATOM 0 HG2 GLU A 577 23.760 6.127 -2.200 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.491 6.734 -3.246 1.00 4.31 H new ATOM 456 N GLU A 578 21.202 9.834 0.167 1.00 3.37 N ATOM 457 CA GLU A 578 21.011 11.044 0.957 1.00 3.52 C ATOM 458 C GLU A 578 20.919 10.706 2.445 1.00 3.20 C ATOM 459 O GLU A 578 21.515 11.385 3.285 1.00 3.42 O ATOM 460 CB GLU A 578 19.747 11.772 0.498 1.00 3.97 C ATOM 461 CG GLU A 578 19.718 12.074 -0.994 1.00 4.38 C ATOM 462 CD GLU A 578 20.808 13.038 -1.424 1.00 4.75 C ATOM 463 OE1 GLU A 578 20.523 14.241 -1.569 1.00 5.11 O ATOM 464 OE2 GLU A 578 21.963 12.593 -1.610 1.00 5.00 O ATOM 0 H GLU A 578 20.423 9.608 -0.452 1.00 3.37 H new ATOM 0 HA GLU A 578 21.870 11.698 0.808 1.00 3.52 H new ATOM 0 HB2 GLU A 578 18.877 11.166 0.753 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.657 12.707 1.050 1.00 3.97 H new ATOM 0 HG2 GLU A 578 19.824 11.142 -1.550 1.00 4.38 H new ATOM 0 HG3 GLU A 578 18.746 12.493 -1.256 1.00 4.38 H new ATOM 471 N SER A 579 20.166 9.663 2.765 1.00 2.95 N ATOM 472 CA SER A 579 20.046 9.190 4.137 1.00 2.96 C ATOM 473 C SER A 579 21.019 8.038 4.422 1.00 2.69 C ATOM 474 O SER A 579 21.363 7.765 5.574 1.00 3.05 O ATOM 475 CB SER A 579 18.603 8.753 4.408 1.00 3.28 C ATOM 476 OG SER A 579 18.199 7.740 3.502 1.00 3.06 O ATOM 0 H SER A 579 19.625 9.125 2.088 1.00 2.95 H new ATOM 0 HA SER A 579 20.306 10.011 4.806 1.00 2.96 H new ATOM 0 HB2 SER A 579 18.517 8.386 5.431 1.00 3.28 H new ATOM 0 HB3 SER A 579 17.937 9.611 4.320 1.00 3.28 H new ATOM 0 HG SER A 579 18.073 8.129 2.611 1.00 3.06 H new ATOM 482 N GLY A 580 21.474 7.384 3.360 1.00 2.44 N ATOM 483 CA GLY A 580 22.403 6.275 3.488 1.00 2.53 C ATOM 484 C GLY A 580 21.718 4.970 3.851 1.00 2.23 C ATOM 485 O GLY A 580 22.359 4.043 4.352 1.00 2.60 O ATOM 0 H GLY A 580 21.212 7.606 2.399 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.941 6.148 2.549 1.00 2.53 H new ATOM 0 HA3 GLY A 580 23.144 6.515 4.250 1.00 2.53 H new ATOM 489 N GLU A 581 20.422 4.883 3.579 1.00 1.75 N ATOM 490 CA GLU A 581 19.656 3.675 3.876 1.00 1.60 C ATOM 491 C GLU A 581 18.794 3.278 2.680 1.00 1.23 C ATOM 492 O GLU A 581 18.494 4.104 1.820 1.00 1.22 O ATOM 493 CB GLU A 581 18.770 3.891 5.110 1.00 1.80 C ATOM 494 CG GLU A 581 19.558 4.243 6.361 1.00 2.30 C ATOM 495 CD GLU A 581 18.701 4.305 7.606 1.00 2.67 C ATOM 496 OE1 GLU A 581 18.039 5.336 7.834 1.00 3.19 O ATOM 497 OE2 GLU A 581 18.696 3.320 8.375 1.00 2.99 O ATOM 0 H GLU A 581 19.878 5.633 3.153 1.00 1.75 H new ATOM 0 HA GLU A 581 20.360 2.869 4.084 1.00 1.60 H new ATOM 0 HB2 GLU A 581 18.057 4.689 4.902 1.00 1.80 H new ATOM 0 HB3 GLU A 581 18.191 2.986 5.296 1.00 1.80 H new ATOM 0 HG2 GLU A 581 20.346 3.504 6.506 1.00 2.30 H new ATOM 0 HG3 GLU A 581 20.047 5.206 6.216 1.00 2.30 H new ATOM 504 N TRP A 582 18.417 2.006 2.618 1.00 1.16 N ATOM 505 CA TRP A 582 17.560 1.518 1.545 1.00 0.93 C ATOM 506 C TRP A 582 16.109 1.872 1.830 1.00 0.75 C ATOM 507 O TRP A 582 15.635 1.724 2.958 1.00 0.89 O ATOM 508 CB TRP A 582 17.695 0.005 1.387 1.00 1.06 C ATOM 509 CG TRP A 582 19.044 -0.440 0.922 1.00 1.34 C ATOM 510 CD1 TRP A 582 20.166 -0.591 1.682 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.404 -0.806 -0.410 1.00 1.55 C ATOM 512 NE1 TRP A 582 21.210 -1.004 0.895 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.766 -1.152 -0.393 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.706 -0.867 -1.620 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.447 -1.551 -1.540 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.376 -1.273 -2.756 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.737 -1.610 -2.710 1.00 2.30 C ATOM 0 H TRP A 582 18.691 1.296 3.297 1.00 1.16 H new ATOM 0 HA TRP A 582 17.874 1.996 0.617 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.476 -0.471 2.343 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.944 -0.344 0.678 1.00 1.06 H new ATOM 0 HD1 TRP A 582 20.224 -0.412 2.745 1.00 1.59 H new ATOM 0 HE1 TRP A 582 22.163 -1.174 1.216 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.660 -0.601 -1.665 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.496 -1.805 -1.508 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 18.845 -1.332 -3.694 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.235 -1.922 -3.616 1.00 2.30 H new ATOM 528 N VAL A 583 15.401 2.324 0.805 1.00 0.62 N ATOM 529 CA VAL A 583 14.043 2.829 0.986 1.00 0.59 C ATOM 530 C VAL A 583 12.994 2.034 0.206 1.00 0.48 C ATOM 531 O VAL A 583 13.229 1.591 -0.922 1.00 0.59 O ATOM 532 CB VAL A 583 13.933 4.310 0.561 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.925 5.174 1.324 1.00 1.11 C ATOM 534 CG2 VAL A 583 14.125 4.452 -0.941 1.00 0.98 C ATOM 0 H VAL A 583 15.740 2.353 -0.157 1.00 0.62 H new ATOM 0 HA VAL A 583 13.840 2.720 2.051 1.00 0.59 H new ATOM 0 HB VAL A 583 12.931 4.660 0.809 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.825 6.211 1.004 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.723 5.102 2.393 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.939 4.828 1.122 1.00 1.11 H new ATOM 0 HG21 VAL A 583 14.044 5.502 -1.220 1.00 0.98 H new ATOM 0 HG22 VAL A 583 15.110 4.078 -1.219 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.359 3.878 -1.462 1.00 0.98 H new ATOM 544 N TRP A 584 11.842 1.851 0.841 1.00 0.50 N ATOM 545 CA TRP A 584 10.624 1.425 0.163 1.00 0.57 C ATOM 546 C TRP A 584 9.610 2.567 0.218 1.00 0.52 C ATOM 547 O TRP A 584 9.035 2.839 1.272 1.00 0.64 O ATOM 548 CB TRP A 584 10.026 0.169 0.813 1.00 0.78 C ATOM 549 CG TRP A 584 10.719 -1.108 0.433 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.673 -1.272 -0.528 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.486 -2.407 0.988 1.00 1.31 C ATOM 552 NE1 TRP A 584 12.064 -2.586 -0.591 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.349 -3.305 0.330 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.644 -2.896 1.990 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.386 -4.662 0.634 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.679 -4.246 2.286 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.548 -5.115 1.614 1.00 2.14 C ATOM 0 H TRP A 584 11.726 1.995 1.844 1.00 0.50 H new ATOM 0 HA TRP A 584 10.867 1.177 -0.870 1.00 0.57 H new ATOM 0 HB2 TRP A 584 10.063 0.281 1.897 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.974 0.095 0.536 1.00 0.78 H new ATOM 0 HD1 TRP A 584 12.065 -0.481 -1.150 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.771 -2.965 -1.221 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.979 -2.232 2.523 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 12.053 -5.334 0.114 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.024 -4.638 3.050 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.556 -6.163 1.875 1.00 2.14 H new ATOM 568 N LYS A 585 9.422 3.259 -0.897 1.00 0.51 N ATOM 569 CA LYS A 585 8.534 4.418 -0.925 1.00 0.51 C ATOM 570 C LYS A 585 7.104 3.989 -1.258 1.00 0.45 C ATOM 571 O LYS A 585 6.891 2.980 -1.931 1.00 0.57 O ATOM 572 CB LYS A 585 9.026 5.466 -1.933 1.00 0.73 C ATOM 573 CG LYS A 585 10.528 5.734 -1.879 1.00 1.56 C ATOM 574 CD LYS A 585 10.942 6.395 -0.574 1.00 2.54 C ATOM 575 CE LYS A 585 10.474 7.843 -0.491 1.00 3.48 C ATOM 576 NZ LYS A 585 11.310 8.762 -1.318 1.00 3.95 N ATOM 0 H LYS A 585 9.867 3.042 -1.789 1.00 0.51 H new ATOM 0 HA LYS A 585 8.541 4.872 0.066 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.764 5.137 -2.938 1.00 0.73 H new ATOM 0 HB3 LYS A 585 8.495 6.401 -1.755 1.00 0.73 H new ATOM 0 HG2 LYS A 585 11.068 4.795 -1.997 1.00 1.56 H new ATOM 0 HG3 LYS A 585 10.813 6.373 -2.715 1.00 1.56 H new ATOM 0 HD2 LYS A 585 10.529 5.833 0.264 1.00 2.54 H new ATOM 0 HD3 LYS A 585 12.027 6.359 -0.478 1.00 2.54 H new ATOM 0 HE2 LYS A 585 9.437 7.906 -0.820 1.00 3.48 H new ATOM 0 HE3 LYS A 585 10.499 8.171 0.548 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 10.951 9.734 -1.227 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 12.296 8.725 -0.989 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 11.266 8.468 -2.315 1.00 3.95 H new ATOM 590 N ASN A 586 6.135 4.769 -0.778 1.00 0.48 N ATOM 591 CA ASN A 586 4.708 4.435 -0.884 1.00 0.51 C ATOM 592 C ASN A 586 4.458 3.062 -0.280 1.00 0.39 C ATOM 593 O ASN A 586 3.714 2.256 -0.838 1.00 0.46 O ATOM 594 CB ASN A 586 4.176 4.444 -2.341 1.00 0.68 C ATOM 595 CG ASN A 586 4.493 5.713 -3.120 1.00 0.92 C ATOM 596 OD1 ASN A 586 5.532 6.344 -2.936 1.00 1.43 O ATOM 597 ND2 ASN A 586 3.590 6.098 -4.007 1.00 1.29 N ATOM 0 H ASN A 586 6.315 5.653 -0.303 1.00 0.48 H new ATOM 0 HA ASN A 586 4.171 5.211 -0.339 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.597 3.591 -2.873 1.00 0.68 H new ATOM 0 HB3 ASN A 586 3.095 4.305 -2.321 1.00 0.68 H new ATOM 0 HD21 ASN A 586 3.746 6.940 -4.561 1.00 1.29 H new ATOM 0 HD22 ASN A 586 2.738 5.553 -4.137 1.00 1.29 H new ATOM 604 N THR A 587 5.075 2.801 0.861 1.00 0.33 N ATOM 605 CA THR A 587 4.989 1.491 1.480 1.00 0.32 C ATOM 606 C THR A 587 4.515 1.603 2.927 1.00 0.30 C ATOM 607 O THR A 587 4.899 2.520 3.653 1.00 0.40 O ATOM 608 CB THR A 587 6.352 0.771 1.414 1.00 0.48 C ATOM 609 OG1 THR A 587 6.798 0.709 0.052 1.00 0.65 O ATOM 610 CG2 THR A 587 6.261 -0.641 1.976 1.00 0.56 C ATOM 0 H THR A 587 5.639 3.478 1.375 1.00 0.33 H new ATOM 0 HA THR A 587 4.258 0.902 0.927 1.00 0.32 H new ATOM 0 HB THR A 587 7.062 1.337 2.017 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.869 1.617 -0.310 1.00 0.65 H new ATOM 0 HG21 THR A 587 7.238 -1.121 1.915 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.942 -0.598 3.018 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.537 -1.216 1.399 1.00 0.56 H new ATOM 618 N ILE A 588 3.664 0.674 3.328 1.00 0.29 N ATOM 619 CA ILE A 588 3.130 0.647 4.676 1.00 0.30 C ATOM 620 C ILE A 588 3.129 -0.790 5.200 1.00 0.29 C ATOM 621 O ILE A 588 2.944 -1.735 4.431 1.00 0.32 O ATOM 622 CB ILE A 588 1.696 1.234 4.718 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.180 1.302 6.162 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.755 0.414 3.838 1.00 0.71 C ATOM 625 CD1 ILE A 588 -0.190 1.932 6.287 1.00 0.70 C ATOM 0 H ILE A 588 3.326 -0.080 2.730 1.00 0.29 H new ATOM 0 HA ILE A 588 3.764 1.264 5.313 1.00 0.30 H new ATOM 0 HB ILE A 588 1.728 2.250 4.325 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.146 0.294 6.575 1.00 0.65 H new ATOM 0 HG13 ILE A 588 1.888 1.870 6.766 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.247 0.841 3.880 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.113 0.430 2.809 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.726 -0.615 4.196 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.490 1.946 7.335 1.00 0.70 H new ATOM 0 HD12 ILE A 588 -0.157 2.952 5.905 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.911 1.352 5.711 1.00 0.70 H new ATOM 637 N GLU A 589 3.368 -0.957 6.491 1.00 0.32 N ATOM 638 CA GLU A 589 3.360 -2.281 7.093 1.00 0.31 C ATOM 639 C GLU A 589 2.067 -2.493 7.867 1.00 0.34 C ATOM 640 O GLU A 589 1.735 -1.726 8.773 1.00 0.45 O ATOM 641 CB GLU A 589 4.588 -2.463 7.995 1.00 0.42 C ATOM 642 CG GLU A 589 4.773 -3.880 8.525 1.00 0.48 C ATOM 643 CD GLU A 589 4.232 -4.070 9.924 1.00 0.79 C ATOM 644 OE1 GLU A 589 3.030 -4.384 10.057 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.993 -3.892 10.896 1.00 1.25 O ATOM 0 H GLU A 589 3.569 -0.196 7.140 1.00 0.32 H new ATOM 0 HA GLU A 589 3.411 -3.033 6.306 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.480 -2.177 7.437 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.508 -1.779 8.840 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.277 -4.580 7.853 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.834 -4.128 8.516 1.00 0.48 H new ATOM 652 N VAL A 590 1.329 -3.517 7.476 1.00 0.33 N ATOM 653 CA VAL A 590 0.065 -3.857 8.105 1.00 0.43 C ATOM 654 C VAL A 590 0.034 -5.348 8.421 1.00 0.43 C ATOM 655 O VAL A 590 0.288 -6.175 7.543 1.00 0.44 O ATOM 656 CB VAL A 590 -1.133 -3.513 7.194 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.447 -3.785 7.914 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.062 -2.067 6.715 1.00 0.64 C ATOM 0 H VAL A 590 1.591 -4.138 6.711 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.018 -3.272 9.021 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.086 -4.155 6.315 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.280 -3.537 7.257 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.501 -4.839 8.186 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.501 -3.174 8.815 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -1.918 -1.853 6.075 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.075 -1.398 7.575 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.141 -1.915 6.151 1.00 0.64 H new ATOM 668 N ASN A 591 -0.270 -5.680 9.674 1.00 0.51 N ATOM 669 CA ASN A 591 -0.354 -7.072 10.126 1.00 0.58 C ATOM 670 C ASN A 591 0.989 -7.784 9.921 1.00 0.52 C ATOM 671 O ASN A 591 1.056 -8.985 9.647 1.00 0.60 O ATOM 672 CB ASN A 591 -1.482 -7.802 9.374 1.00 0.69 C ATOM 673 CG ASN A 591 -1.918 -9.090 10.053 1.00 1.16 C ATOM 674 OD1 ASN A 591 -1.408 -10.171 9.762 1.00 2.03 O ATOM 675 ND2 ASN A 591 -2.878 -8.986 10.956 1.00 1.55 N ATOM 0 H ASN A 591 -0.465 -4.996 10.405 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.583 -7.085 11.192 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.341 -7.137 9.286 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.148 -8.028 8.361 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -3.219 -9.819 11.436 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -3.278 -8.073 11.172 1.00 1.55 H new ATOM 682 N GLY A 592 2.069 -7.026 10.066 1.00 0.49 N ATOM 683 CA GLY A 592 3.401 -7.577 9.914 1.00 0.54 C ATOM 684 C GLY A 592 3.784 -7.765 8.459 1.00 0.51 C ATOM 685 O GLY A 592 4.805 -8.386 8.153 1.00 0.62 O ATOM 0 H GLY A 592 2.044 -6.031 10.288 1.00 0.49 H new ATOM 0 HA2 GLY A 592 4.122 -6.916 10.395 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.456 -8.536 10.429 1.00 0.54 H new ATOM 689 N LYS A 593 2.968 -7.229 7.564 1.00 0.42 N ATOM 690 CA LYS A 593 3.175 -7.419 6.135 1.00 0.46 C ATOM 691 C LYS A 593 3.293 -6.070 5.437 1.00 0.36 C ATOM 692 O LYS A 593 2.626 -5.110 5.812 1.00 0.33 O ATOM 693 CB LYS A 593 2.010 -8.212 5.536 1.00 0.61 C ATOM 694 CG LYS A 593 1.753 -9.543 6.221 1.00 0.82 C ATOM 695 CD LYS A 593 2.967 -10.453 6.173 1.00 1.48 C ATOM 696 CE LYS A 593 2.827 -11.608 7.150 1.00 2.13 C ATOM 697 NZ LYS A 593 3.997 -12.518 7.096 1.00 2.78 N ATOM 0 H LYS A 593 2.156 -6.659 7.801 1.00 0.42 H new ATOM 0 HA LYS A 593 4.100 -7.977 5.987 1.00 0.46 H new ATOM 0 HB2 LYS A 593 1.105 -7.606 5.590 1.00 0.61 H new ATOM 0 HB3 LYS A 593 2.211 -8.391 4.480 1.00 0.61 H new ATOM 0 HG2 LYS A 593 1.473 -9.368 7.260 1.00 0.82 H new ATOM 0 HG3 LYS A 593 0.909 -10.040 5.742 1.00 0.82 H new ATOM 0 HD2 LYS A 593 3.094 -10.841 5.162 1.00 1.48 H new ATOM 0 HD3 LYS A 593 3.864 -9.880 6.409 1.00 1.48 H new ATOM 0 HE2 LYS A 593 2.716 -11.217 8.162 1.00 2.13 H new ATOM 0 HE3 LYS A 593 1.920 -12.168 6.924 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 3.865 -13.294 7.776 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 4.088 -12.910 6.137 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 4.860 -11.989 7.337 1.00 2.78 H new ATOM 711 N TYR A 594 4.136 -6.005 4.421 1.00 0.43 N ATOM 712 CA TYR A 594 4.379 -4.760 3.716 1.00 0.40 C ATOM 713 C TYR A 594 3.520 -4.661 2.464 1.00 0.39 C ATOM 714 O TYR A 594 3.392 -5.626 1.706 1.00 0.48 O ATOM 715 CB TYR A 594 5.866 -4.630 3.372 1.00 0.53 C ATOM 716 CG TYR A 594 6.748 -4.557 4.599 1.00 0.63 C ATOM 717 CD1 TYR A 594 6.959 -3.347 5.247 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.351 -5.696 5.123 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.745 -3.274 6.380 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.140 -5.628 6.254 1.00 1.45 C ATOM 721 CZ TYR A 594 8.331 -4.417 6.880 1.00 0.92 C ATOM 722 OH TYR A 594 9.105 -4.353 8.012 1.00 1.09 O ATOM 0 H TYR A 594 4.664 -6.802 4.066 1.00 0.43 H new ATOM 0 HA TYR A 594 4.101 -3.934 4.371 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.169 -5.482 2.763 1.00 0.53 H new ATOM 0 HB3 TYR A 594 6.017 -3.736 2.768 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.501 -2.449 4.859 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.200 -6.649 4.637 1.00 1.37 H new ATOM 0 HE1 TYR A 594 7.900 -2.325 6.872 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.605 -6.521 6.646 1.00 1.45 H new ATOM 0 HH TYR A 594 9.441 -5.247 8.229 1.00 1.09 H new ATOM 732 N PHE A 595 2.910 -3.501 2.277 1.00 0.34 N ATOM 733 CA PHE A 595 2.082 -3.230 1.111 1.00 0.36 C ATOM 734 C PHE A 595 2.343 -1.818 0.617 1.00 0.34 C ATOM 735 O PHE A 595 2.888 -0.993 1.346 1.00 0.37 O ATOM 736 CB PHE A 595 0.593 -3.334 1.461 1.00 0.42 C ATOM 737 CG PHE A 595 0.151 -4.663 2.015 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.339 -5.646 1.173 1.00 1.30 C ATOM 739 CD2 PHE A 595 0.202 -4.916 3.378 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.763 -6.860 1.674 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.217 -6.130 3.886 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.702 -7.103 3.031 1.00 0.62 C ATOM 0 H PHE A 595 2.975 -2.720 2.930 1.00 0.34 H new ATOM 0 HA PHE A 595 2.333 -3.965 0.346 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.353 -2.558 2.188 1.00 0.42 H new ATOM 0 HB3 PHE A 595 0.011 -3.121 0.564 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.390 -5.461 0.110 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.573 -4.156 4.049 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -1.142 -7.619 1.005 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.166 -6.319 4.948 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.033 -8.052 3.425 1.00 0.62 H new ATOM 752 N HIS A 596 1.949 -1.538 -0.618 1.00 0.35 N ATOM 753 CA HIS A 596 1.942 -0.165 -1.105 1.00 0.33 C ATOM 754 C HIS A 596 0.867 0.618 -0.362 1.00 0.31 C ATOM 755 O HIS A 596 -0.284 0.193 -0.313 1.00 0.38 O ATOM 756 CB HIS A 596 1.642 -0.109 -2.611 1.00 0.39 C ATOM 757 CG HIS A 596 2.768 -0.547 -3.496 1.00 0.38 C ATOM 758 ND1 HIS A 596 2.562 -1.407 -4.557 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.073 -0.185 -3.460 1.00 0.50 C ATOM 760 CE1 HIS A 596 3.749 -1.539 -5.135 1.00 0.53 C ATOM 761 NE2 HIS A 596 4.688 -0.821 -4.506 1.00 0.59 N ATOM 0 H HIS A 596 1.634 -2.234 -1.294 1.00 0.35 H new ATOM 0 HA HIS A 596 2.928 0.266 -0.931 1.00 0.33 H new ATOM 0 HB2 HIS A 596 0.773 -0.734 -2.817 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.369 0.913 -2.874 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.539 0.477 -2.745 1.00 0.50 H new ATOM 0 HE1 HIS A 596 3.935 -2.150 -6.006 1.00 0.53 H new ATOM 0 HE2 HIS A 596 5.674 -0.759 -4.758 1.00 0.59 H new ATOM 769 N SER A 597 1.243 1.767 0.189 1.00 0.30 N ATOM 770 CA SER A 597 0.301 2.623 0.899 1.00 0.32 C ATOM 771 C SER A 597 -0.764 3.109 -0.063 1.00 0.33 C ATOM 772 O SER A 597 -1.929 3.249 0.290 1.00 0.42 O ATOM 773 CB SER A 597 1.022 3.824 1.502 1.00 0.38 C ATOM 774 OG SER A 597 2.223 3.427 2.131 1.00 1.13 O ATOM 0 H SER A 597 2.197 2.127 0.157 1.00 0.30 H new ATOM 0 HA SER A 597 -0.159 2.047 1.702 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.239 4.553 0.721 1.00 0.38 H new ATOM 0 HB3 SER A 597 0.373 4.317 2.226 1.00 0.38 H new ATOM 0 HG SER A 597 2.670 4.213 2.509 1.00 1.13 H new ATOM 780 N THR A 598 -0.330 3.363 -1.285 1.00 0.31 N ATOM 781 CA THR A 598 -1.215 3.780 -2.355 1.00 0.36 C ATOM 782 C THR A 598 -2.235 2.685 -2.689 1.00 0.38 C ATOM 783 O THR A 598 -3.423 2.952 -2.853 1.00 0.47 O ATOM 784 CB THR A 598 -0.379 4.129 -3.606 1.00 0.45 C ATOM 785 OG1 THR A 598 0.520 5.197 -3.301 1.00 1.40 O ATOM 786 CG2 THR A 598 -1.261 4.525 -4.782 1.00 1.33 C ATOM 0 H THR A 598 0.648 3.285 -1.562 1.00 0.31 H new ATOM 0 HA THR A 598 -1.767 4.660 -2.026 1.00 0.36 H new ATOM 0 HB THR A 598 0.181 3.239 -3.892 1.00 0.45 H new ATOM 0 HG1 THR A 598 0.687 5.725 -4.109 1.00 1.40 H new ATOM 0 HG21 THR A 598 -0.635 4.763 -5.642 1.00 1.33 H new ATOM 0 HG22 THR A 598 -1.925 3.698 -5.034 1.00 1.33 H new ATOM 0 HG23 THR A 598 -1.855 5.398 -4.513 1.00 1.33 H new ATOM 794 N CYS A 599 -1.759 1.448 -2.783 1.00 0.40 N ATOM 795 CA CYS A 599 -2.599 0.322 -3.175 1.00 0.52 C ATOM 796 C CYS A 599 -3.514 -0.150 -2.043 1.00 0.59 C ATOM 797 O CYS A 599 -4.619 -0.622 -2.290 1.00 0.81 O ATOM 798 CB CYS A 599 -1.724 -0.835 -3.646 1.00 0.65 C ATOM 799 SG CYS A 599 -0.664 -0.440 -5.080 1.00 0.80 S ATOM 0 H CYS A 599 -0.789 1.199 -2.591 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.240 0.665 -3.988 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.091 -1.157 -2.819 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.365 -1.678 -3.904 1.00 0.65 H new ATOM 804 N TYR A 600 -3.048 -0.021 -0.806 1.00 0.72 N ATOM 805 CA TYR A 600 -3.711 -0.637 0.345 1.00 0.76 C ATOM 806 C TYR A 600 -5.174 -0.199 0.488 1.00 0.92 C ATOM 807 O TYR A 600 -6.033 -1.000 0.866 1.00 1.32 O ATOM 808 CB TYR A 600 -2.943 -0.304 1.629 1.00 1.23 C ATOM 809 CG TYR A 600 -3.554 -0.905 2.875 1.00 1.21 C ATOM 810 CD1 TYR A 600 -4.250 -0.113 3.773 1.00 1.54 C ATOM 811 CD2 TYR A 600 -3.427 -2.260 3.150 1.00 1.81 C ATOM 812 CE1 TYR A 600 -4.805 -0.654 4.915 1.00 1.58 C ATOM 813 CE2 TYR A 600 -3.979 -2.809 4.289 1.00 1.88 C ATOM 814 CZ TYR A 600 -4.684 -2.011 5.155 1.00 1.34 C ATOM 815 OH TYR A 600 -5.214 -2.544 6.306 1.00 1.50 O ATOM 0 H TYR A 600 -2.208 0.508 -0.570 1.00 0.72 H new ATOM 0 HA TYR A 600 -3.711 -1.714 0.176 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -1.917 -0.659 1.531 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -2.896 0.779 1.744 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -4.360 0.943 3.577 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -2.888 -2.894 2.462 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -5.330 -0.022 5.616 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -3.857 -3.862 4.498 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.213 -3.522 6.244 1.00 1.50 H new ATOM 825 N HIS A 601 -5.458 1.057 0.175 1.00 1.32 N ATOM 826 CA HIS A 601 -6.793 1.609 0.390 1.00 2.05 C ATOM 827 C HIS A 601 -7.859 0.927 -0.462 1.00 2.31 C ATOM 828 O HIS A 601 -9.025 0.888 -0.069 1.00 2.87 O ATOM 829 CB HIS A 601 -6.809 3.118 0.156 1.00 2.65 C ATOM 830 CG HIS A 601 -6.261 3.889 1.315 1.00 3.21 C ATOM 831 ND1 HIS A 601 -5.468 4.996 1.145 1.00 3.75 N ATOM 832 CD2 HIS A 601 -6.443 3.671 2.637 1.00 3.78 C ATOM 833 CE1 HIS A 601 -5.187 5.428 2.364 1.00 4.41 C ATOM 834 NE2 HIS A 601 -5.758 4.654 3.299 1.00 4.52 N ATOM 0 H HIS A 601 -4.788 1.712 -0.227 1.00 1.32 H new ATOM 0 HA HIS A 601 -7.042 1.411 1.433 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.227 3.349 -0.736 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.832 3.440 -0.038 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -7.018 2.874 3.085 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -4.576 6.293 2.578 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -5.694 4.775 4.310 1.00 4.52 H new ATOM 842 N GLU A 602 -7.474 0.373 -1.610 1.00 2.11 N ATOM 843 CA GLU A 602 -8.455 -0.266 -2.487 1.00 2.52 C ATOM 844 C GLU A 602 -8.979 -1.565 -1.872 1.00 2.51 C ATOM 845 O GLU A 602 -10.083 -2.005 -2.184 1.00 3.03 O ATOM 846 CB GLU A 602 -7.891 -0.522 -3.891 1.00 2.62 C ATOM 847 CG GLU A 602 -6.846 -1.625 -3.993 1.00 2.43 C ATOM 848 CD GLU A 602 -6.498 -1.928 -5.439 1.00 3.14 C ATOM 849 OE1 GLU A 602 -7.356 -2.488 -6.164 1.00 3.38 O ATOM 850 OE2 GLU A 602 -5.363 -1.611 -5.856 1.00 3.85 O ATOM 0 H GLU A 602 -6.513 0.352 -1.950 1.00 2.11 H new ATOM 0 HA GLU A 602 -9.289 0.428 -2.591 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -8.719 -0.769 -4.555 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -7.451 0.405 -4.260 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -5.946 -1.326 -3.456 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -7.220 -2.528 -3.511 1.00 2.43 H new ATOM 857 N THR A 603 -8.197 -2.158 -0.977 1.00 2.11 N ATOM 858 CA THR A 603 -8.617 -3.366 -0.286 1.00 2.36 C ATOM 859 C THR A 603 -9.520 -3.001 0.890 1.00 2.86 C ATOM 860 O THR A 603 -10.399 -3.767 1.283 1.00 3.30 O ATOM 861 CB THR A 603 -7.398 -4.163 0.221 1.00 2.18 C ATOM 862 OG1 THR A 603 -6.544 -4.511 -0.876 1.00 2.46 O ATOM 863 CG2 THR A 603 -7.823 -5.431 0.946 1.00 2.65 C ATOM 0 H THR A 603 -7.271 -1.821 -0.715 1.00 2.11 H new ATOM 0 HA THR A 603 -9.168 -3.990 -0.990 1.00 2.36 H new ATOM 0 HB THR A 603 -6.859 -3.527 0.923 1.00 2.18 H new ATOM 0 HG1 THR A 603 -5.772 -5.015 -0.543 1.00 2.46 H new ATOM 0 HG21 THR A 603 -6.939 -5.968 1.289 1.00 2.65 H new ATOM 0 HG22 THR A 603 -8.444 -5.169 1.803 1.00 2.65 H new ATOM 0 HG23 THR A 603 -8.391 -6.066 0.266 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 0.624 -2.431 -5.459 1.00 0.42 ZN