USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 43 HIS HD1 : A 43 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 50 THR OG1 : rot 180:sc= -0.0378 USER MOD Set 1.2: A 51 THR OG1 : rot -42:sc= 0.294 USER MOD Set 2.1: A 17 THR OG1 : rot 39:sc= 0.024 USER MOD Set 2.2: A 22 HIS : no HD1:sc= 0 X(o=0.024,f=-0.0043) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 38:sc= 0.131 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.815 K(o=-0.82,f=-6.8!) USER MOD Single : A 18 TYR OH : rot -15:sc= -0.646 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 25 SER OG : rot 78:sc= 1.37 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl -130:sc= -0.182 (180deg=-0.509) USER MOD Single : A 34 ASN : amide:sc= -1.33 K(o=-1.3,f=-6.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= -0.104 USER MOD Single : A 64 GLN : amide:sc= -0.391 K(o=-0.39,f=-1.2) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.324 25.248 25.605 1.00 0.00 N ATOM 2 CA GLY A 1 6.710 25.629 24.347 1.00 0.00 C ATOM 3 C GLY A 1 6.536 24.452 23.407 1.00 0.00 C ATOM 4 O GLY A 1 7.005 24.483 22.270 1.00 0.00 O ATOM 0 H1 GLY A 1 7.421 26.087 26.212 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.728 24.542 26.083 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.264 24.841 25.423 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.737 26.080 24.543 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.323 26.389 23.863 1.00 0.00 H new ATOM 8 N SER A 2 5.861 23.411 23.884 1.00 0.00 N ATOM 9 CA SER A 2 5.631 22.216 23.081 1.00 0.00 C ATOM 10 C SER A 2 4.279 21.592 23.410 1.00 0.00 C ATOM 11 O SER A 2 3.976 21.315 24.570 1.00 0.00 O ATOM 12 CB SER A 2 6.747 21.196 23.315 1.00 0.00 C ATOM 13 OG SER A 2 6.885 20.898 24.693 1.00 0.00 O ATOM 0 H SER A 2 5.464 23.371 24.823 1.00 0.00 H new ATOM 0 HA SER A 2 5.630 22.509 22.031 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.530 20.282 22.762 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.688 21.587 22.928 1.00 0.00 H new ATOM 0 HG SER A 2 5.999 20.868 25.111 1.00 0.00 H new ATOM 19 N SER A 3 3.468 21.374 22.379 1.00 0.00 N ATOM 20 CA SER A 3 2.146 20.786 22.558 1.00 0.00 C ATOM 21 C SER A 3 2.060 19.423 21.877 1.00 0.00 C ATOM 22 O SER A 3 2.986 19.004 21.184 1.00 0.00 O ATOM 23 CB SER A 3 1.070 21.718 21.996 1.00 0.00 C ATOM 24 OG SER A 3 1.285 21.972 20.618 1.00 0.00 O ATOM 0 H SER A 3 3.704 21.596 21.412 1.00 0.00 H new ATOM 0 HA SER A 3 1.978 20.650 23.626 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.086 21.270 22.137 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.074 22.658 22.547 1.00 0.00 H new ATOM 0 HG SER A 3 0.584 22.568 20.282 1.00 0.00 H new ATOM 30 N GLY A 4 0.941 18.736 22.081 1.00 0.00 N ATOM 31 CA GLY A 4 0.754 17.427 21.481 1.00 0.00 C ATOM 32 C GLY A 4 0.748 17.480 19.966 1.00 0.00 C ATOM 33 O GLY A 4 -0.277 17.779 19.353 1.00 0.00 O ATOM 0 H GLY A 4 0.160 19.062 22.651 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.549 16.760 21.815 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.187 17.001 21.830 1.00 0.00 H new ATOM 37 N SER A 5 1.895 17.189 19.361 1.00 0.00 N ATOM 38 CA SER A 5 2.020 17.210 17.909 1.00 0.00 C ATOM 39 C SER A 5 3.358 16.624 17.470 1.00 0.00 C ATOM 40 O SER A 5 4.408 16.972 18.010 1.00 0.00 O ATOM 41 CB SER A 5 1.879 18.640 17.384 1.00 0.00 C ATOM 42 OG SER A 5 1.700 18.652 15.978 1.00 0.00 O ATOM 0 H SER A 5 2.751 16.936 19.854 1.00 0.00 H new ATOM 0 HA SER A 5 1.221 16.597 17.492 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.030 19.126 17.866 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.767 19.216 17.646 1.00 0.00 H new ATOM 0 HG SER A 5 1.611 19.577 15.667 1.00 0.00 H new ATOM 48 N SER A 6 3.312 15.731 16.486 1.00 0.00 N ATOM 49 CA SER A 6 4.520 15.093 15.976 1.00 0.00 C ATOM 50 C SER A 6 4.281 14.510 14.586 1.00 0.00 C ATOM 51 O SER A 6 3.144 14.240 14.201 1.00 0.00 O ATOM 52 CB SER A 6 4.982 13.992 16.931 1.00 0.00 C ATOM 53 OG SER A 6 4.001 12.976 17.052 1.00 0.00 O ATOM 0 H SER A 6 2.451 15.433 16.026 1.00 0.00 H new ATOM 0 HA SER A 6 5.299 15.852 15.903 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.915 13.560 16.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.189 14.420 17.912 1.00 0.00 H new ATOM 0 HG SER A 6 4.322 12.283 17.667 1.00 0.00 H new ATOM 59 N GLY A 7 5.363 14.317 13.838 1.00 0.00 N ATOM 60 CA GLY A 7 5.251 13.767 12.500 1.00 0.00 C ATOM 61 C GLY A 7 6.007 14.585 11.471 1.00 0.00 C ATOM 62 O GLY A 7 7.197 14.854 11.635 1.00 0.00 O ATOM 0 H GLY A 7 6.315 14.532 14.135 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.631 12.745 12.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.199 13.717 12.218 1.00 0.00 H new ATOM 66 N ASP A 8 5.316 14.980 10.408 1.00 0.00 N ATOM 67 CA ASP A 8 5.929 15.772 9.348 1.00 0.00 C ATOM 68 C ASP A 8 4.917 16.733 8.732 1.00 0.00 C ATOM 69 O ASP A 8 3.718 16.637 8.992 1.00 0.00 O ATOM 70 CB ASP A 8 6.506 14.856 8.267 1.00 0.00 C ATOM 71 CG ASP A 8 7.736 14.106 8.740 1.00 0.00 C ATOM 72 OD1 ASP A 8 7.594 13.225 9.614 1.00 0.00 O ATOM 73 OD2 ASP A 8 8.839 14.399 8.235 1.00 0.00 O ATOM 0 H ASP A 8 4.330 14.765 10.257 1.00 0.00 H new ATOM 0 HA ASP A 8 6.737 16.357 9.787 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.745 14.140 7.957 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.761 15.450 7.390 1.00 0.00 H new ATOM 78 N MET A 9 5.409 17.658 7.914 1.00 0.00 N ATOM 79 CA MET A 9 4.547 18.636 7.261 1.00 0.00 C ATOM 80 C MET A 9 3.252 17.986 6.784 1.00 0.00 C ATOM 81 O MET A 9 3.228 16.830 6.362 1.00 0.00 O ATOM 82 CB MET A 9 5.274 19.279 6.078 1.00 0.00 C ATOM 83 CG MET A 9 5.657 18.290 4.989 1.00 0.00 C ATOM 84 SD MET A 9 6.584 19.059 3.647 1.00 0.00 S ATOM 85 CE MET A 9 5.352 19.068 2.347 1.00 0.00 C ATOM 0 H MET A 9 6.399 17.751 7.688 1.00 0.00 H new ATOM 0 HA MET A 9 4.299 19.408 7.989 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.637 20.052 5.648 1.00 0.00 H new ATOM 0 HB3 MET A 9 6.175 19.774 6.441 1.00 0.00 H new ATOM 0 HG2 MET A 9 6.254 17.489 5.425 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.754 17.832 4.586 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.775 19.515 1.448 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.042 18.045 2.133 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.488 19.649 2.669 1.00 0.00 H new ATOM 95 N PRO A 10 2.148 18.745 6.851 1.00 0.00 N ATOM 96 CA PRO A 10 0.829 18.264 6.430 1.00 0.00 C ATOM 97 C PRO A 10 0.733 18.085 4.919 1.00 0.00 C ATOM 98 O PRO A 10 1.102 18.975 4.153 1.00 0.00 O ATOM 99 CB PRO A 10 -0.119 19.370 6.899 1.00 0.00 C ATOM 100 CG PRO A 10 0.726 20.596 6.953 1.00 0.00 C ATOM 101 CD PRO A 10 2.103 20.133 7.343 1.00 0.00 C ATOM 0 HA PRO A 10 0.601 17.283 6.847 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.954 19.495 6.209 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.544 19.139 7.876 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.743 21.101 5.987 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.334 21.309 7.679 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.878 20.747 6.885 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.253 20.182 8.421 1.00 0.00 H new ATOM 109 N VAL A 11 0.233 16.928 4.495 1.00 0.00 N ATOM 110 CA VAL A 11 0.087 16.633 3.075 1.00 0.00 C ATOM 111 C VAL A 11 -0.832 17.642 2.396 1.00 0.00 C ATOM 112 O VAL A 11 -2.051 17.599 2.564 1.00 0.00 O ATOM 113 CB VAL A 11 -0.472 15.215 2.851 1.00 0.00 C ATOM 114 CG1 VAL A 11 0.550 14.167 3.265 1.00 0.00 C ATOM 115 CG2 VAL A 11 -1.776 15.030 3.612 1.00 0.00 C ATOM 0 H VAL A 11 -0.078 16.180 5.115 1.00 0.00 H new ATOM 0 HA VAL A 11 1.082 16.698 2.634 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.677 15.088 1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.138 13.172 3.100 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.456 14.288 2.671 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.790 14.290 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.157 14.023 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.599 15.176 4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.508 15.758 3.262 1.00 0.00 H new ATOM 125 N ASP A 12 -0.240 18.550 1.628 1.00 0.00 N ATOM 126 CA ASP A 12 -1.005 19.571 0.921 1.00 0.00 C ATOM 127 C ASP A 12 -2.289 18.984 0.342 1.00 0.00 C ATOM 128 O ASP A 12 -2.343 17.821 -0.059 1.00 0.00 O ATOM 129 CB ASP A 12 -0.162 20.188 -0.197 1.00 0.00 C ATOM 130 CG ASP A 12 0.598 21.416 0.263 1.00 0.00 C ATOM 131 OD1 ASP A 12 0.888 21.516 1.474 1.00 0.00 O ATOM 132 OD2 ASP A 12 0.905 22.276 -0.588 1.00 0.00 O ATOM 0 H ASP A 12 0.768 18.600 1.479 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.272 20.350 1.636 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.544 19.445 -0.568 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.810 20.457 -1.031 1.00 0.00 H new ATOM 137 N PRO A 13 -3.348 19.805 0.298 1.00 0.00 N ATOM 138 CA PRO A 13 -4.651 19.389 -0.230 1.00 0.00 C ATOM 139 C PRO A 13 -4.625 19.181 -1.740 1.00 0.00 C ATOM 140 O PRO A 13 -5.606 18.731 -2.330 1.00 0.00 O ATOM 141 CB PRO A 13 -5.570 20.558 0.134 1.00 0.00 C ATOM 142 CG PRO A 13 -4.663 21.735 0.240 1.00 0.00 C ATOM 143 CD PRO A 13 -3.355 21.204 0.759 1.00 0.00 C ATOM 0 HA PRO A 13 -4.972 18.432 0.182 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.333 20.714 -0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.091 20.374 1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.532 22.215 -0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.075 22.486 0.915 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.508 21.763 0.361 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.297 21.269 1.846 1.00 0.00 H new ATOM 151 N ASN A 14 -3.497 19.512 -2.359 1.00 0.00 N ATOM 152 CA ASN A 14 -3.344 19.361 -3.802 1.00 0.00 C ATOM 153 C ASN A 14 -3.278 17.887 -4.191 1.00 0.00 C ATOM 154 O ASN A 14 -4.005 17.435 -5.075 1.00 0.00 O ATOM 155 CB ASN A 14 -2.083 20.083 -4.280 1.00 0.00 C ATOM 156 CG ASN A 14 -1.999 21.505 -3.761 1.00 0.00 C ATOM 157 OD1 ASN A 14 -1.902 21.733 -2.555 1.00 0.00 O ATOM 158 ND2 ASN A 14 -2.037 22.471 -4.671 1.00 0.00 N ATOM 0 H ASN A 14 -2.675 19.886 -1.885 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.215 19.807 -4.283 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.204 19.528 -3.954 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.066 20.095 -5.370 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.985 23.447 -4.381 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.118 22.237 -5.660 1.00 0.00 H new ATOM 165 N GLU A 15 -2.401 17.143 -3.523 1.00 0.00 N ATOM 166 CA GLU A 15 -2.240 15.721 -3.800 1.00 0.00 C ATOM 167 C GLU A 15 -3.042 14.880 -2.811 1.00 0.00 C ATOM 168 O GLU A 15 -2.845 14.947 -1.597 1.00 0.00 O ATOM 169 CB GLU A 15 -0.762 15.330 -3.737 1.00 0.00 C ATOM 170 CG GLU A 15 0.067 15.898 -4.876 1.00 0.00 C ATOM 171 CD GLU A 15 1.551 15.918 -4.565 1.00 0.00 C ATOM 172 OE1 GLU A 15 2.140 14.828 -4.410 1.00 0.00 O ATOM 173 OE2 GLU A 15 2.123 17.025 -4.477 1.00 0.00 O ATOM 0 H GLU A 15 -1.792 17.502 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.617 15.528 -4.804 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.345 15.671 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.682 14.243 -3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.104 15.306 -5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.268 16.912 -5.094 1.00 0.00 H new ATOM 180 N PRO A 16 -3.970 14.069 -3.340 1.00 0.00 N ATOM 181 CA PRO A 16 -4.821 13.200 -2.522 1.00 0.00 C ATOM 182 C PRO A 16 -4.040 12.053 -1.889 1.00 0.00 C ATOM 183 O PRO A 16 -3.096 11.529 -2.481 1.00 0.00 O ATOM 184 CB PRO A 16 -5.844 12.660 -3.525 1.00 0.00 C ATOM 185 CG PRO A 16 -5.156 12.733 -4.845 1.00 0.00 C ATOM 186 CD PRO A 16 -4.260 13.938 -4.778 1.00 0.00 C ATOM 0 HA PRO A 16 -5.266 13.737 -1.685 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.132 11.636 -3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.756 13.257 -3.520 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.579 11.828 -5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.877 12.828 -5.657 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.350 13.794 -5.360 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.753 14.827 -5.171 1.00 0.00 H new ATOM 194 N THR A 17 -4.440 11.667 -0.681 1.00 0.00 N ATOM 195 CA THR A 17 -3.777 10.583 0.033 1.00 0.00 C ATOM 196 C THR A 17 -4.323 9.227 -0.398 1.00 0.00 C ATOM 197 O THR A 17 -5.536 9.025 -0.457 1.00 0.00 O ATOM 198 CB THR A 17 -3.944 10.730 1.557 1.00 0.00 C ATOM 199 OG1 THR A 17 -5.292 11.098 1.869 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.987 11.777 2.108 1.00 0.00 C ATOM 0 H THR A 17 -5.220 12.089 -0.177 1.00 0.00 H new ATOM 0 HA THR A 17 -2.717 10.641 -0.216 1.00 0.00 H new ATOM 0 HB THR A 17 -3.713 9.770 2.020 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.908 10.613 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.123 11.863 3.186 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.960 11.480 1.895 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.191 12.739 1.638 1.00 0.00 H new ATOM 208 N TYR A 18 -3.420 8.300 -0.697 1.00 0.00 N ATOM 209 CA TYR A 18 -3.811 6.961 -1.125 1.00 0.00 C ATOM 210 C TYR A 18 -3.520 5.935 -0.035 1.00 0.00 C ATOM 211 O TYR A 18 -4.435 5.410 0.601 1.00 0.00 O ATOM 212 CB TYR A 18 -3.076 6.579 -2.411 1.00 0.00 C ATOM 213 CG TYR A 18 -3.128 7.648 -3.479 1.00 0.00 C ATOM 214 CD1 TYR A 18 -4.343 8.145 -3.933 1.00 0.00 C ATOM 215 CD2 TYR A 18 -1.962 8.161 -4.033 1.00 0.00 C ATOM 216 CE1 TYR A 18 -4.395 9.121 -4.909 1.00 0.00 C ATOM 217 CE2 TYR A 18 -2.004 9.138 -5.008 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.223 9.615 -5.443 1.00 0.00 C ATOM 219 OH TYR A 18 -3.271 10.588 -6.415 1.00 0.00 O ATOM 0 H TYR A 18 -2.412 8.451 -0.651 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.884 6.967 -1.316 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.034 6.365 -2.174 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.508 5.660 -2.807 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -5.263 7.762 -3.516 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.006 7.789 -3.695 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.348 9.495 -5.252 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.088 9.526 -5.428 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.179 10.643 -6.779 1.00 0.00 H new ATOM 229 N CYS A 19 -2.239 5.652 0.176 1.00 0.00 N ATOM 230 CA CYS A 19 -1.824 4.689 1.189 1.00 0.00 C ATOM 231 C CYS A 19 -2.590 4.904 2.491 1.00 0.00 C ATOM 232 O CYS A 19 -3.177 5.965 2.711 1.00 0.00 O ATOM 233 CB CYS A 19 -0.320 4.803 1.445 1.00 0.00 C ATOM 234 SG CYS A 19 0.289 3.729 2.785 1.00 0.00 S ATOM 0 H CYS A 19 -1.470 6.077 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.048 3.689 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.214 4.558 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.081 5.839 1.687 1.00 0.00 H new ATOM 239 N LEU A 20 -2.581 3.891 3.350 1.00 0.00 N ATOM 240 CA LEU A 20 -3.275 3.969 4.631 1.00 0.00 C ATOM 241 C LEU A 20 -2.653 5.037 5.524 1.00 0.00 C ATOM 242 O LEU A 20 -3.352 5.723 6.270 1.00 0.00 O ATOM 243 CB LEU A 20 -3.236 2.612 5.337 1.00 0.00 C ATOM 244 CG LEU A 20 -3.744 1.419 4.527 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.653 0.897 3.604 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.235 0.315 5.452 1.00 0.00 C ATOM 0 H LEU A 20 -2.101 3.006 3.183 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.312 4.243 4.438 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.208 2.410 5.637 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.826 2.683 6.251 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.582 1.752 3.915 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.033 0.048 3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.349 1.687 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.795 0.582 4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.593 -0.526 4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.416 -0.015 6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.048 0.694 6.071 1.00 0.00 H new ATOM 258 N CYS A 21 -1.334 5.175 5.441 1.00 0.00 N ATOM 259 CA CYS A 21 -0.616 6.161 6.240 1.00 0.00 C ATOM 260 C CYS A 21 -1.068 7.576 5.891 1.00 0.00 C ATOM 261 O CYS A 21 -0.652 8.547 6.526 1.00 0.00 O ATOM 262 CB CYS A 21 0.892 6.027 6.020 1.00 0.00 C ATOM 263 SG CYS A 21 1.436 6.433 4.329 1.00 0.00 S ATOM 0 H CYS A 21 -0.740 4.616 4.828 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.841 5.974 7.290 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.410 6.679 6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.193 5.005 6.251 1.00 0.00 H new ATOM 268 N HIS A 22 -1.921 7.687 4.878 1.00 0.00 N ATOM 269 CA HIS A 22 -2.431 8.983 4.445 1.00 0.00 C ATOM 270 C HIS A 22 -1.302 9.859 3.912 1.00 0.00 C ATOM 271 O HIS A 22 -1.103 10.982 4.376 1.00 0.00 O ATOM 272 CB HIS A 22 -3.137 9.689 5.603 1.00 0.00 C ATOM 273 CG HIS A 22 -4.455 9.077 5.963 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.513 8.994 5.082 1.00 0.00 N ATOM 275 CD2 HIS A 22 -4.884 8.515 7.117 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.536 8.409 5.679 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.180 8.107 6.915 1.00 0.00 N ATOM 0 H HIS A 22 -2.274 6.895 4.341 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.148 8.815 3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.487 9.673 6.478 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.291 10.735 5.340 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.313 8.407 8.028 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.499 8.211 5.233 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.771 7.646 7.607 1.00 0.00 H new ATOM 286 N GLN A 23 -0.566 9.338 2.935 1.00 0.00 N ATOM 287 CA GLN A 23 0.544 10.074 2.340 1.00 0.00 C ATOM 288 C GLN A 23 0.409 10.129 0.822 1.00 0.00 C ATOM 289 O GLN A 23 -0.368 9.379 0.230 1.00 0.00 O ATOM 290 CB GLN A 23 1.876 9.426 2.722 1.00 0.00 C ATOM 291 CG GLN A 23 2.273 9.661 4.171 1.00 0.00 C ATOM 292 CD GLN A 23 3.058 10.944 4.360 1.00 0.00 C ATOM 293 OE1 GLN A 23 2.485 12.031 4.435 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.379 10.824 4.438 1.00 0.00 N ATOM 0 H GLN A 23 -0.718 8.410 2.539 1.00 0.00 H new ATOM 0 HA GLN A 23 0.520 11.093 2.726 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.814 8.353 2.540 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.660 9.815 2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.376 9.694 4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.870 8.819 4.521 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.812 9.903 4.371 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.960 11.653 4.565 1.00 0.00 H new ATOM 303 N VAL A 24 1.169 11.022 0.197 1.00 0.00 N ATOM 304 CA VAL A 24 1.135 11.175 -1.253 1.00 0.00 C ATOM 305 C VAL A 24 2.237 10.357 -1.917 1.00 0.00 C ATOM 306 O VAL A 24 3.134 9.845 -1.248 1.00 0.00 O ATOM 307 CB VAL A 24 1.286 12.651 -1.665 1.00 0.00 C ATOM 308 CG1 VAL A 24 0.254 13.513 -0.954 1.00 0.00 C ATOM 309 CG2 VAL A 24 2.696 13.144 -1.374 1.00 0.00 C ATOM 0 H VAL A 24 1.816 11.651 0.672 1.00 0.00 H new ATOM 0 HA VAL A 24 0.164 10.810 -1.588 1.00 0.00 H new ATOM 0 HB VAL A 24 1.112 12.730 -2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.377 14.553 -1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.748 13.174 -1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.392 13.432 0.124 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.785 14.189 -1.671 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.901 13.052 -0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.414 12.545 -1.934 1.00 0.00 H new ATOM 319 N SER A 25 2.163 10.239 -3.239 1.00 0.00 N ATOM 320 CA SER A 25 3.152 9.481 -3.996 1.00 0.00 C ATOM 321 C SER A 25 4.534 10.116 -3.873 1.00 0.00 C ATOM 322 O SER A 25 4.793 11.179 -4.438 1.00 0.00 O ATOM 323 CB SER A 25 2.745 9.397 -5.468 1.00 0.00 C ATOM 324 OG SER A 25 3.669 8.618 -6.209 1.00 0.00 O ATOM 0 H SER A 25 1.428 10.659 -3.808 1.00 0.00 H new ATOM 0 HA SER A 25 3.196 8.474 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.749 8.961 -5.549 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.689 10.400 -5.891 1.00 0.00 H new ATOM 0 HG SER A 25 3.501 7.667 -6.044 1.00 0.00 H new ATOM 330 N TYR A 26 5.417 9.458 -3.131 1.00 0.00 N ATOM 331 CA TYR A 26 6.772 9.959 -2.931 1.00 0.00 C ATOM 332 C TYR A 26 7.805 8.902 -3.310 1.00 0.00 C ATOM 333 O TYR A 26 8.968 9.215 -3.558 1.00 0.00 O ATOM 334 CB TYR A 26 6.971 10.383 -1.475 1.00 0.00 C ATOM 335 CG TYR A 26 6.594 9.314 -0.475 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.278 8.105 -0.430 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.553 9.512 0.423 1.00 0.00 C ATOM 338 CE1 TYR A 26 6.936 7.125 0.482 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.205 8.538 1.339 1.00 0.00 C ATOM 340 CZ TYR A 26 5.899 7.346 1.364 1.00 0.00 C ATOM 341 OH TYR A 26 5.555 6.373 2.274 1.00 0.00 O ATOM 0 H TYR A 26 5.219 8.576 -2.658 1.00 0.00 H new ATOM 0 HA TYR A 26 6.911 10.825 -3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.015 10.657 -1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.376 11.276 -1.281 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.090 7.929 -1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.006 10.443 0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.478 6.191 0.504 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.394 8.709 2.032 1.00 0.00 H new ATOM 0 HH TYR A 26 4.805 6.687 2.821 1.00 0.00 H new ATOM 351 N GLY A 27 7.369 7.646 -3.354 1.00 0.00 N ATOM 352 CA GLY A 27 8.266 6.561 -3.704 1.00 0.00 C ATOM 353 C GLY A 27 7.602 5.520 -4.584 1.00 0.00 C ATOM 354 O GLY A 27 6.632 5.816 -5.280 1.00 0.00 O ATOM 0 H GLY A 27 6.410 7.361 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.137 6.966 -4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.628 6.085 -2.793 1.00 0.00 H new ATOM 358 N GLU A 28 8.128 4.300 -4.554 1.00 0.00 N ATOM 359 CA GLU A 28 7.581 3.213 -5.358 1.00 0.00 C ATOM 360 C GLU A 28 6.166 2.862 -4.906 1.00 0.00 C ATOM 361 O GLU A 28 5.908 2.692 -3.715 1.00 0.00 O ATOM 362 CB GLU A 28 8.479 1.978 -5.266 1.00 0.00 C ATOM 363 CG GLU A 28 9.890 2.212 -5.779 1.00 0.00 C ATOM 364 CD GLU A 28 10.762 2.945 -4.778 1.00 0.00 C ATOM 365 OE1 GLU A 28 11.054 2.365 -3.711 1.00 0.00 O ATOM 366 OE2 GLU A 28 11.151 4.097 -5.061 1.00 0.00 O ATOM 0 H GLU A 28 8.932 4.039 -3.982 1.00 0.00 H new ATOM 0 HA GLU A 28 7.541 3.547 -6.395 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.529 1.652 -4.227 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.025 1.166 -5.834 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.348 1.253 -6.020 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.845 2.786 -6.705 1.00 0.00 H new ATOM 373 N MET A 29 5.254 2.755 -5.867 1.00 0.00 N ATOM 374 CA MET A 29 3.866 2.423 -5.569 1.00 0.00 C ATOM 375 C MET A 29 3.321 1.412 -6.573 1.00 0.00 C ATOM 376 O MET A 29 3.928 1.170 -7.616 1.00 0.00 O ATOM 377 CB MET A 29 3.003 3.686 -5.580 1.00 0.00 C ATOM 378 CG MET A 29 3.582 4.824 -4.755 1.00 0.00 C ATOM 379 SD MET A 29 2.509 6.272 -4.719 1.00 0.00 S ATOM 380 CE MET A 29 1.337 5.795 -3.452 1.00 0.00 C ATOM 0 H MET A 29 5.451 2.893 -6.858 1.00 0.00 H new ATOM 0 HA MET A 29 3.831 1.977 -4.575 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.877 4.022 -6.609 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.011 3.442 -5.201 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.753 4.478 -3.736 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.553 5.106 -5.163 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.322 5.945 -3.820 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.480 4.744 -3.201 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.494 6.405 -2.563 1.00 0.00 H new ATOM 390 N ILE A 30 2.173 0.825 -6.251 1.00 0.00 N ATOM 391 CA ILE A 30 1.546 -0.158 -7.126 1.00 0.00 C ATOM 392 C ILE A 30 0.064 0.144 -7.320 1.00 0.00 C ATOM 393 O ILE A 30 -0.528 0.912 -6.563 1.00 0.00 O ATOM 394 CB ILE A 30 1.699 -1.585 -6.568 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.633 -1.858 -5.505 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.093 -1.783 -5.992 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.759 -0.974 -4.283 1.00 0.00 C ATOM 0 H ILE A 30 1.658 1.013 -5.391 1.00 0.00 H new ATOM 0 HA ILE A 30 2.055 -0.095 -8.088 1.00 0.00 H new ATOM 0 HB ILE A 30 1.561 -2.294 -7.384 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.354 -1.716 -5.946 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.697 -2.902 -5.197 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.185 -2.797 -5.602 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.836 -1.627 -6.774 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.259 -1.068 -5.186 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.029 -1.222 -3.572 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.732 -1.133 -3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.665 0.071 -4.579 1.00 0.00 H new ATOM 409 N GLY A 31 -0.530 -0.468 -8.341 1.00 0.00 N ATOM 410 CA GLY A 31 -1.939 -0.253 -8.616 1.00 0.00 C ATOM 411 C GLY A 31 -2.764 -1.511 -8.430 1.00 0.00 C ATOM 412 O GLY A 31 -2.781 -2.385 -9.297 1.00 0.00 O ATOM 0 H GLY A 31 -0.061 -1.108 -8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.320 0.528 -7.958 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.056 0.107 -9.638 1.00 0.00 H new ATOM 416 N CYS A 32 -3.449 -1.605 -7.295 1.00 0.00 N ATOM 417 CA CYS A 32 -4.278 -2.766 -6.996 1.00 0.00 C ATOM 418 C CYS A 32 -4.997 -3.258 -8.249 1.00 0.00 C ATOM 419 O CYS A 32 -5.661 -2.485 -8.940 1.00 0.00 O ATOM 420 CB CYS A 32 -5.300 -2.422 -5.910 1.00 0.00 C ATOM 421 SG CYS A 32 -6.198 -3.864 -5.251 1.00 0.00 S ATOM 0 H CYS A 32 -3.446 -0.890 -6.567 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.628 -3.563 -6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.787 -1.920 -5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.021 -1.713 -6.316 1.00 0.00 H new ATOM 426 N ASP A 33 -4.861 -4.548 -8.534 1.00 0.00 N ATOM 427 CA ASP A 33 -5.498 -5.144 -9.703 1.00 0.00 C ATOM 428 C ASP A 33 -7.006 -4.918 -9.673 1.00 0.00 C ATOM 429 O ASP A 33 -7.629 -4.687 -10.709 1.00 0.00 O ATOM 430 CB ASP A 33 -5.195 -6.642 -9.766 1.00 0.00 C ATOM 431 CG ASP A 33 -5.566 -7.251 -11.104 1.00 0.00 C ATOM 432 OD1 ASP A 33 -6.747 -7.613 -11.285 1.00 0.00 O ATOM 433 OD2 ASP A 33 -4.674 -7.365 -11.971 1.00 0.00 O ATOM 0 H ASP A 33 -4.316 -5.201 -7.972 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.094 -4.662 -10.593 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.133 -6.803 -9.578 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.740 -7.154 -8.973 1.00 0.00 H new ATOM 438 N ASN A 34 -7.587 -4.988 -8.480 1.00 0.00 N ATOM 439 CA ASN A 34 -9.023 -4.792 -8.316 1.00 0.00 C ATOM 440 C ASN A 34 -9.456 -3.442 -8.879 1.00 0.00 C ATOM 441 O ASN A 34 -9.008 -2.384 -8.437 1.00 0.00 O ATOM 442 CB ASN A 34 -9.406 -4.888 -6.838 1.00 0.00 C ATOM 443 CG ASN A 34 -10.839 -5.345 -6.641 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.462 -5.885 -7.555 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.369 -5.129 -5.442 1.00 0.00 N ATOM 0 H ASN A 34 -7.086 -5.179 -7.612 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.537 -5.578 -8.869 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.733 -5.583 -6.336 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.270 -3.915 -6.366 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.329 -5.414 -5.250 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.816 -4.678 -4.714 1.00 0.00 H new ATOM 452 N PRO A 35 -10.349 -3.477 -9.879 1.00 0.00 N ATOM 453 CA PRO A 35 -10.864 -2.265 -10.524 1.00 0.00 C ATOM 454 C PRO A 35 -11.778 -1.463 -9.604 1.00 0.00 C ATOM 455 O PRO A 35 -11.970 -0.262 -9.798 1.00 0.00 O ATOM 456 CB PRO A 35 -11.651 -2.807 -11.720 1.00 0.00 C ATOM 457 CG PRO A 35 -12.044 -4.187 -11.322 1.00 0.00 C ATOM 458 CD PRO A 35 -10.927 -4.703 -10.457 1.00 0.00 C ATOM 0 HA PRO A 35 -10.064 -1.578 -10.799 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -12.526 -2.191 -11.930 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -11.042 -2.814 -12.624 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -12.988 -4.182 -10.778 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.184 -4.821 -12.198 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.296 -5.377 -9.684 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.192 -5.258 -11.039 1.00 0.00 H new ATOM 466 N ASP A 36 -12.339 -2.133 -8.604 1.00 0.00 N ATOM 467 CA ASP A 36 -13.232 -1.482 -7.653 1.00 0.00 C ATOM 468 C ASP A 36 -12.441 -0.669 -6.634 1.00 0.00 C ATOM 469 O ASP A 36 -12.878 0.398 -6.200 1.00 0.00 O ATOM 470 CB ASP A 36 -14.095 -2.522 -6.936 1.00 0.00 C ATOM 471 CG ASP A 36 -15.263 -1.896 -6.200 1.00 0.00 C ATOM 472 OD1 ASP A 36 -15.021 -1.152 -5.226 1.00 0.00 O ATOM 473 OD2 ASP A 36 -16.419 -2.150 -6.597 1.00 0.00 O ATOM 0 H ASP A 36 -12.191 -3.127 -8.431 1.00 0.00 H new ATOM 0 HA ASP A 36 -13.881 -0.804 -8.207 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.471 -3.242 -7.663 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.478 -3.076 -6.229 1.00 0.00 H new ATOM 478 N CYS A 37 -11.275 -1.180 -6.253 1.00 0.00 N ATOM 479 CA CYS A 37 -10.422 -0.504 -5.283 1.00 0.00 C ATOM 480 C CYS A 37 -10.413 1.003 -5.525 1.00 0.00 C ATOM 481 O CYS A 37 -9.934 1.474 -6.557 1.00 0.00 O ATOM 482 CB CYS A 37 -8.996 -1.052 -5.357 1.00 0.00 C ATOM 483 SG CYS A 37 -8.028 -0.812 -3.833 1.00 0.00 S ATOM 0 H CYS A 37 -10.899 -2.062 -6.602 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.825 -0.693 -4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.039 -2.117 -5.584 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.476 -0.571 -6.185 1.00 0.00 H new ATOM 488 N SER A 38 -10.945 1.754 -4.567 1.00 0.00 N ATOM 489 CA SER A 38 -11.002 3.207 -4.676 1.00 0.00 C ATOM 490 C SER A 38 -9.600 3.809 -4.651 1.00 0.00 C ATOM 491 O SER A 38 -9.267 4.668 -5.467 1.00 0.00 O ATOM 492 CB SER A 38 -11.841 3.793 -3.539 1.00 0.00 C ATOM 493 OG SER A 38 -12.225 5.127 -3.824 1.00 0.00 O ATOM 0 H SER A 38 -11.343 1.380 -3.706 1.00 0.00 H new ATOM 0 HA SER A 38 -11.469 3.457 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.729 3.180 -3.385 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.271 3.766 -2.611 1.00 0.00 H new ATOM 0 HG SER A 38 -12.762 5.478 -3.083 1.00 0.00 H new ATOM 499 N ILE A 39 -8.783 3.350 -3.709 1.00 0.00 N ATOM 500 CA ILE A 39 -7.417 3.841 -3.577 1.00 0.00 C ATOM 501 C ILE A 39 -6.535 3.322 -4.708 1.00 0.00 C ATOM 502 O ILE A 39 -6.030 4.097 -5.519 1.00 0.00 O ATOM 503 CB ILE A 39 -6.798 3.430 -2.228 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.667 3.928 -1.071 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.383 3.974 -2.107 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.227 3.412 0.281 1.00 0.00 C ATOM 0 H ILE A 39 -9.043 2.639 -3.026 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.467 4.929 -3.628 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.753 2.342 -2.182 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.650 5.018 -1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.700 3.627 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.959 3.675 -1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.770 3.575 -2.915 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.405 5.062 -2.171 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.888 3.805 1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.270 2.323 0.287 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.205 3.735 0.479 1.00 0.00 H new ATOM 518 N GLU A 40 -6.356 2.006 -4.754 1.00 0.00 N ATOM 519 CA GLU A 40 -5.535 1.383 -5.786 1.00 0.00 C ATOM 520 C GLU A 40 -4.156 2.034 -5.851 1.00 0.00 C ATOM 521 O GLU A 40 -3.642 2.318 -6.932 1.00 0.00 O ATOM 522 CB GLU A 40 -6.224 1.488 -7.149 1.00 0.00 C ATOM 523 CG GLU A 40 -5.537 0.685 -8.241 1.00 0.00 C ATOM 524 CD GLU A 40 -6.414 0.495 -9.464 1.00 0.00 C ATOM 525 OE1 GLU A 40 -6.535 1.449 -10.260 1.00 0.00 O ATOM 526 OE2 GLU A 40 -6.978 -0.607 -9.624 1.00 0.00 O ATOM 0 H GLU A 40 -6.768 1.351 -4.089 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.410 0.331 -5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.255 1.147 -7.053 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.261 2.535 -7.448 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.616 1.190 -8.533 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.254 -0.291 -7.846 1.00 0.00 H new ATOM 533 N TRP A 41 -3.564 2.266 -4.685 1.00 0.00 N ATOM 534 CA TRP A 41 -2.244 2.883 -4.608 1.00 0.00 C ATOM 535 C TRP A 41 -1.672 2.769 -3.199 1.00 0.00 C ATOM 536 O TRP A 41 -2.278 3.232 -2.233 1.00 0.00 O ATOM 537 CB TRP A 41 -2.321 4.353 -5.024 1.00 0.00 C ATOM 538 CG TRP A 41 -2.386 4.547 -6.508 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.472 4.943 -7.236 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.322 4.353 -7.446 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.147 5.007 -8.569 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.833 4.650 -8.724 1.00 0.00 C ATOM 543 CE3 TRP A 41 0.014 3.960 -7.329 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.055 4.564 -9.875 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.785 3.874 -8.473 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.250 4.176 -9.732 1.00 0.00 C ATOM 0 H TRP A 41 -3.976 2.037 -3.781 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.581 2.354 -5.293 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.200 4.807 -4.567 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.450 4.880 -4.634 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.444 5.172 -6.824 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.781 5.276 -9.321 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.436 3.728 -6.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.466 4.795 -10.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.818 3.569 -8.395 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.879 4.101 -10.607 1.00 0.00 H new ATOM 557 N PHE A 42 -0.500 2.152 -3.090 1.00 0.00 N ATOM 558 CA PHE A 42 0.154 1.977 -1.798 1.00 0.00 C ATOM 559 C PHE A 42 1.671 2.063 -1.940 1.00 0.00 C ATOM 560 O PHE A 42 2.206 2.007 -3.048 1.00 0.00 O ATOM 561 CB PHE A 42 -0.237 0.632 -1.182 1.00 0.00 C ATOM 562 CG PHE A 42 -1.721 0.439 -1.055 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.508 0.253 -2.180 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.329 0.444 0.190 1.00 0.00 C ATOM 565 CE1 PHE A 42 -3.874 0.075 -2.066 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.694 0.266 0.310 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.468 0.083 -0.819 1.00 0.00 C ATOM 0 H PHE A 42 0.016 1.765 -3.880 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.178 2.780 -1.140 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.175 -0.172 -1.793 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.218 0.548 -0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.049 0.247 -3.157 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.729 0.589 1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.476 -0.070 -2.951 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.155 0.270 1.286 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.535 -0.054 -0.727 1.00 0.00 H new ATOM 577 N HIS A 43 2.358 2.199 -0.811 1.00 0.00 N ATOM 578 CA HIS A 43 3.814 2.293 -0.809 1.00 0.00 C ATOM 579 C HIS A 43 4.446 0.929 -0.545 1.00 0.00 C ATOM 580 O HIS A 43 4.100 0.250 0.422 1.00 0.00 O ATOM 581 CB HIS A 43 4.280 3.297 0.246 1.00 0.00 C ATOM 582 CG HIS A 43 3.687 4.662 0.077 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.671 5.145 0.874 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.975 5.649 -0.803 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.358 6.369 0.490 1.00 0.00 C ATOM 586 NE2 HIS A 43 3.135 6.699 -0.526 1.00 0.00 N ATOM 0 H HIS A 43 1.931 2.247 0.114 1.00 0.00 H new ATOM 0 HA HIS A 43 4.133 2.637 -1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.023 2.918 1.235 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.367 3.375 0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.726 5.617 -1.579 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.596 6.994 0.932 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.114 7.589 -1.024 1.00 0.00 H new ATOM 594 N PHE A 44 5.373 0.534 -1.411 1.00 0.00 N ATOM 595 CA PHE A 44 6.052 -0.749 -1.272 1.00 0.00 C ATOM 596 C PHE A 44 6.339 -1.056 0.195 1.00 0.00 C ATOM 597 O PHE A 44 5.804 -2.012 0.756 1.00 0.00 O ATOM 598 CB PHE A 44 7.358 -0.748 -2.070 1.00 0.00 C ATOM 599 CG PHE A 44 7.170 -1.063 -3.526 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.092 -0.547 -4.227 1.00 0.00 C ATOM 601 CD2 PHE A 44 8.072 -1.875 -4.195 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.917 -0.836 -5.567 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.902 -2.167 -5.535 1.00 0.00 C ATOM 604 CZ PHE A 44 6.824 -1.646 -6.222 1.00 0.00 C ATOM 0 H PHE A 44 5.671 1.084 -2.217 1.00 0.00 H new ATOM 0 HA PHE A 44 5.395 -1.524 -1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.831 0.229 -1.976 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.042 -1.477 -1.634 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.380 0.088 -3.720 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.918 -2.284 -3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.072 -0.429 -6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.612 -2.802 -6.044 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.690 -1.871 -7.270 1.00 0.00 H new ATOM 614 N ALA A 45 7.189 -0.239 0.809 1.00 0.00 N ATOM 615 CA ALA A 45 7.547 -0.422 2.210 1.00 0.00 C ATOM 616 C ALA A 45 6.306 -0.643 3.069 1.00 0.00 C ATOM 617 O ALA A 45 6.182 -1.664 3.747 1.00 0.00 O ATOM 618 CB ALA A 45 8.333 0.778 2.715 1.00 0.00 C ATOM 0 H ALA A 45 7.642 0.556 0.358 1.00 0.00 H new ATOM 0 HA ALA A 45 8.173 -1.311 2.286 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.594 0.628 3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.244 0.890 2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.726 1.678 2.618 1.00 0.00 H new ATOM 624 N CYS A 46 5.391 0.319 3.037 1.00 0.00 N ATOM 625 CA CYS A 46 4.160 0.230 3.813 1.00 0.00 C ATOM 626 C CYS A 46 3.530 -1.153 3.679 1.00 0.00 C ATOM 627 O CYS A 46 3.264 -1.825 4.676 1.00 0.00 O ATOM 628 CB CYS A 46 3.166 1.301 3.358 1.00 0.00 C ATOM 629 SG CYS A 46 3.412 2.926 4.143 1.00 0.00 S ATOM 0 H CYS A 46 5.479 1.170 2.482 1.00 0.00 H new ATOM 0 HA CYS A 46 4.409 0.396 4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.243 1.417 2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.154 0.956 3.571 1.00 0.00 H new ATOM 634 N VAL A 47 3.296 -1.573 2.440 1.00 0.00 N ATOM 635 CA VAL A 47 2.699 -2.877 2.175 1.00 0.00 C ATOM 636 C VAL A 47 3.756 -3.975 2.177 1.00 0.00 C ATOM 637 O VAL A 47 3.615 -4.989 1.495 1.00 0.00 O ATOM 638 CB VAL A 47 1.962 -2.892 0.822 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.787 -1.926 0.843 1.00 0.00 C ATOM 640 CG2 VAL A 47 2.920 -2.553 -0.310 1.00 0.00 C ATOM 0 H VAL A 47 3.511 -1.030 1.604 1.00 0.00 H new ATOM 0 HA VAL A 47 1.981 -3.065 2.974 1.00 0.00 H new ATOM 0 HB VAL A 47 1.574 -3.896 0.651 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.279 -1.950 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.090 -2.218 1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.149 -0.916 1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.383 -2.568 -1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.340 -1.560 -0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.725 -3.287 -0.337 1.00 0.00 H new ATOM 650 N GLY A 48 4.817 -3.767 2.952 1.00 0.00 N ATOM 651 CA GLY A 48 5.882 -4.749 3.030 1.00 0.00 C ATOM 652 C GLY A 48 6.092 -5.482 1.720 1.00 0.00 C ATOM 653 O GLY A 48 5.997 -6.709 1.664 1.00 0.00 O ATOM 0 H GLY A 48 4.957 -2.936 3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.809 -4.253 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.650 -5.471 3.813 1.00 0.00 H new ATOM 657 N LEU A 49 6.377 -4.730 0.662 1.00 0.00 N ATOM 658 CA LEU A 49 6.600 -5.315 -0.655 1.00 0.00 C ATOM 659 C LEU A 49 8.047 -5.126 -1.098 1.00 0.00 C ATOM 660 O LEU A 49 8.685 -6.058 -1.588 1.00 0.00 O ATOM 661 CB LEU A 49 5.654 -4.687 -1.681 1.00 0.00 C ATOM 662 CG LEU A 49 4.318 -5.401 -1.888 1.00 0.00 C ATOM 663 CD1 LEU A 49 3.396 -4.565 -2.761 1.00 0.00 C ATOM 664 CD2 LEU A 49 4.538 -6.775 -2.503 1.00 0.00 C ATOM 0 H LEU A 49 6.459 -3.714 0.691 1.00 0.00 H new ATOM 0 HA LEU A 49 6.397 -6.384 -0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.451 -3.660 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.170 -4.640 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 49 3.843 -5.532 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.450 -5.089 -2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.212 -3.604 -2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.864 -4.402 -3.732 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.577 -7.269 -2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.035 -6.667 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.161 -7.375 -1.840 1.00 0.00 H new ATOM 676 N THR A 50 8.561 -3.913 -0.920 1.00 0.00 N ATOM 677 CA THR A 50 9.933 -3.601 -1.300 1.00 0.00 C ATOM 678 C THR A 50 10.315 -4.298 -2.601 1.00 0.00 C ATOM 679 O THR A 50 11.488 -4.590 -2.840 1.00 0.00 O ATOM 680 CB THR A 50 10.928 -4.012 -0.199 1.00 0.00 C ATOM 681 OG1 THR A 50 10.863 -5.426 0.017 1.00 0.00 O ATOM 682 CG2 THR A 50 10.628 -3.281 1.102 1.00 0.00 C ATOM 0 H THR A 50 8.047 -3.130 -0.515 1.00 0.00 H new ATOM 0 HA THR A 50 9.984 -2.521 -1.441 1.00 0.00 H new ATOM 0 HB THR A 50 11.931 -3.741 -0.527 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.500 -5.680 0.717 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.344 -3.587 1.865 1.00 0.00 H new ATOM 0 HG22 THR A 50 10.707 -2.206 0.942 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.619 -3.526 1.432 1.00 0.00 H new ATOM 690 N THR A 51 9.319 -4.562 -3.440 1.00 0.00 N ATOM 691 CA THR A 51 9.551 -5.226 -4.717 1.00 0.00 C ATOM 692 C THR A 51 8.335 -5.105 -5.629 1.00 0.00 C ATOM 693 O THR A 51 7.231 -4.807 -5.172 1.00 0.00 O ATOM 694 CB THR A 51 9.887 -6.716 -4.523 1.00 0.00 C ATOM 695 OG1 THR A 51 10.852 -6.869 -3.476 1.00 0.00 O ATOM 696 CG2 THR A 51 10.427 -7.322 -5.810 1.00 0.00 C ATOM 0 H THR A 51 8.343 -4.326 -3.258 1.00 0.00 H new ATOM 0 HA THR A 51 10.401 -4.727 -5.182 1.00 0.00 H new ATOM 0 HB THR A 51 8.970 -7.239 -4.251 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.543 -6.180 -3.565 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.657 -8.375 -5.648 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.678 -7.231 -6.597 1.00 0.00 H new ATOM 0 HG23 THR A 51 11.333 -6.794 -6.108 1.00 0.00 H new ATOM 704 N LYS A 52 8.544 -5.338 -6.920 1.00 0.00 N ATOM 705 CA LYS A 52 7.465 -5.257 -7.897 1.00 0.00 C ATOM 706 C LYS A 52 6.900 -6.641 -8.199 1.00 0.00 C ATOM 707 O LYS A 52 7.506 -7.445 -8.907 1.00 0.00 O ATOM 708 CB LYS A 52 7.966 -4.607 -9.188 1.00 0.00 C ATOM 709 CG LYS A 52 6.888 -3.851 -9.947 1.00 0.00 C ATOM 710 CD LYS A 52 7.446 -3.186 -11.194 1.00 0.00 C ATOM 711 CE LYS A 52 6.341 -2.819 -12.172 1.00 0.00 C ATOM 712 NZ LYS A 52 6.810 -1.852 -13.202 1.00 0.00 N ATOM 0 H LYS A 52 9.452 -5.585 -7.314 1.00 0.00 H new ATOM 0 HA LYS A 52 6.670 -4.643 -7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.778 -3.921 -8.948 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.381 -5.379 -9.836 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.089 -4.538 -10.226 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.446 -3.095 -9.297 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.998 -2.289 -10.913 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.155 -3.857 -11.679 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.975 -3.722 -12.661 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.501 -2.389 -11.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.027 -1.627 -13.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.136 -0.981 -12.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.595 -2.272 -13.740 1.00 0.00 H new ATOM 726 N PRO A 53 5.709 -6.928 -7.651 1.00 0.00 N ATOM 727 CA PRO A 53 5.035 -8.214 -7.849 1.00 0.00 C ATOM 728 C PRO A 53 4.530 -8.390 -9.277 1.00 0.00 C ATOM 729 O PRO A 53 3.380 -8.073 -9.582 1.00 0.00 O ATOM 730 CB PRO A 53 3.861 -8.154 -6.870 1.00 0.00 C ATOM 731 CG PRO A 53 3.594 -6.700 -6.687 1.00 0.00 C ATOM 732 CD PRO A 53 4.930 -6.017 -6.795 1.00 0.00 C ATOM 0 HA PRO A 53 5.706 -9.056 -7.679 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.987 -8.670 -7.268 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.110 -8.633 -5.923 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.905 -6.331 -7.446 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.134 -6.507 -5.718 1.00 0.00 H new ATOM 0 HD2 PRO A 53 4.840 -5.026 -7.240 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.395 -5.887 -5.818 1.00 0.00 H new ATOM 740 N ARG A 54 5.396 -8.896 -10.149 1.00 0.00 N ATOM 741 CA ARG A 54 5.037 -9.113 -11.545 1.00 0.00 C ATOM 742 C ARG A 54 3.824 -10.031 -11.658 1.00 0.00 C ATOM 743 O ARG A 54 3.732 -11.044 -10.965 1.00 0.00 O ATOM 744 CB ARG A 54 6.218 -9.713 -12.310 1.00 0.00 C ATOM 745 CG ARG A 54 7.134 -8.671 -12.933 1.00 0.00 C ATOM 746 CD ARG A 54 6.451 -7.945 -14.081 1.00 0.00 C ATOM 747 NE ARG A 54 6.675 -8.611 -15.361 1.00 0.00 N ATOM 748 CZ ARG A 54 6.611 -7.991 -16.534 1.00 0.00 C ATOM 749 NH1 ARG A 54 6.332 -6.696 -16.588 1.00 0.00 N ATOM 750 NH2 ARG A 54 6.828 -8.665 -17.655 1.00 0.00 N ATOM 0 H ARG A 54 6.352 -9.163 -9.913 1.00 0.00 H new ATOM 0 HA ARG A 54 4.782 -8.148 -11.983 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.800 -10.337 -11.632 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.837 -10.366 -13.096 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.436 -7.950 -12.174 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.042 -9.153 -13.295 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.380 -7.885 -13.886 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.823 -6.922 -14.135 1.00 0.00 H new ATOM 0 HE ARG A 54 6.893 -9.607 -15.354 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.166 -6.174 -15.728 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.283 -6.222 -17.490 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.044 -9.661 -17.617 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.778 -8.187 -18.555 1.00 0.00 H new ATOM 764 N GLY A 55 2.894 -9.670 -12.537 1.00 0.00 N ATOM 765 CA GLY A 55 1.699 -10.471 -12.725 1.00 0.00 C ATOM 766 C GLY A 55 0.448 -9.771 -12.231 1.00 0.00 C ATOM 767 O GLY A 55 -0.228 -9.081 -12.994 1.00 0.00 O ATOM 0 H GLY A 55 2.947 -8.836 -13.122 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.586 -10.706 -13.783 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.814 -11.418 -12.198 1.00 0.00 H new ATOM 771 N LYS A 56 0.138 -9.950 -10.952 1.00 0.00 N ATOM 772 CA LYS A 56 -1.040 -9.331 -10.356 1.00 0.00 C ATOM 773 C LYS A 56 -0.865 -9.166 -8.850 1.00 0.00 C ATOM 774 O LYS A 56 -0.417 -10.084 -8.163 1.00 0.00 O ATOM 775 CB LYS A 56 -2.285 -10.173 -10.646 1.00 0.00 C ATOM 776 CG LYS A 56 -2.245 -11.555 -10.018 1.00 0.00 C ATOM 777 CD LYS A 56 -3.553 -12.300 -10.226 1.00 0.00 C ATOM 778 CE LYS A 56 -3.351 -13.807 -10.167 1.00 0.00 C ATOM 779 NZ LYS A 56 -3.036 -14.377 -11.506 1.00 0.00 N ATOM 0 H LYS A 56 0.687 -10.519 -10.307 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.165 -8.343 -10.800 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.165 -9.643 -10.281 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.400 -10.277 -11.725 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.426 -12.129 -10.451 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.042 -11.465 -8.951 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.271 -11.998 -9.463 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.979 -12.026 -11.191 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.542 -14.038 -9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.251 -14.279 -9.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.906 -15.405 -11.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.819 -14.179 -12.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.163 -13.945 -11.870 1.00 0.00 H new ATOM 793 N TRP A 57 -1.222 -7.991 -8.343 1.00 0.00 N ATOM 794 CA TRP A 57 -1.106 -7.707 -6.917 1.00 0.00 C ATOM 795 C TRP A 57 -2.411 -7.145 -6.366 1.00 0.00 C ATOM 796 O TRP A 57 -3.144 -6.448 -7.068 1.00 0.00 O ATOM 797 CB TRP A 57 0.036 -6.720 -6.665 1.00 0.00 C ATOM 798 CG TRP A 57 0.127 -6.270 -5.238 1.00 0.00 C ATOM 799 CD1 TRP A 57 0.810 -6.885 -4.227 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.486 -5.111 -4.665 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.658 -6.177 -3.060 1.00 0.00 N ATOM 802 CE2 TRP A 57 -0.132 -5.084 -3.301 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.298 -4.092 -5.170 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.564 -4.079 -2.440 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.726 -3.095 -4.314 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.358 -3.094 -2.962 1.00 0.00 C ATOM 0 H TRP A 57 -1.594 -7.220 -8.898 1.00 0.00 H new ATOM 0 HA TRP A 57 -0.889 -8.643 -6.401 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.979 -7.185 -6.953 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.098 -5.848 -7.306 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.385 -7.794 -4.330 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.067 -6.425 -2.159 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.586 -4.084 -6.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -0.283 -4.077 -1.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.355 -2.303 -4.694 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.708 -2.300 -2.319 1.00 0.00 H new ATOM 817 N PHE A 58 -2.696 -7.452 -5.105 1.00 0.00 N ATOM 818 CA PHE A 58 -3.915 -6.977 -4.459 1.00 0.00 C ATOM 819 C PHE A 58 -3.610 -6.394 -3.083 1.00 0.00 C ATOM 820 O PHE A 58 -3.005 -7.054 -2.237 1.00 0.00 O ATOM 821 CB PHE A 58 -4.926 -8.118 -4.330 1.00 0.00 C ATOM 822 CG PHE A 58 -5.214 -8.815 -5.629 1.00 0.00 C ATOM 823 CD1 PHE A 58 -4.395 -9.839 -6.078 1.00 0.00 C ATOM 824 CD2 PHE A 58 -6.302 -8.445 -6.403 1.00 0.00 C ATOM 825 CE1 PHE A 58 -4.656 -10.482 -7.272 1.00 0.00 C ATOM 826 CE2 PHE A 58 -6.569 -9.085 -7.599 1.00 0.00 C ATOM 827 CZ PHE A 58 -5.745 -10.104 -8.034 1.00 0.00 C ATOM 0 H PHE A 58 -2.100 -8.027 -4.510 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.343 -6.190 -5.080 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.550 -8.847 -3.612 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.858 -7.723 -3.925 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.542 -10.138 -5.487 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -6.949 -7.648 -6.068 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.010 -11.279 -7.610 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -7.421 -8.788 -8.192 1.00 0.00 H new ATOM 0 HZ PHE A 58 -5.951 -10.605 -8.968 1.00 0.00 H new ATOM 837 N CYS A 59 -4.032 -5.154 -2.865 1.00 0.00 N ATOM 838 CA CYS A 59 -3.805 -4.480 -1.593 1.00 0.00 C ATOM 839 C CYS A 59 -4.260 -5.352 -0.426 1.00 0.00 C ATOM 840 O CYS A 59 -5.129 -6.213 -0.564 1.00 0.00 O ATOM 841 CB CYS A 59 -4.544 -3.140 -1.561 1.00 0.00 C ATOM 842 SG CYS A 59 -6.340 -3.288 -1.294 1.00 0.00 S ATOM 0 H CYS A 59 -4.534 -4.594 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.735 -4.299 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.120 -2.522 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.369 -2.618 -2.502 1.00 0.00 H new ATOM 847 N PRO A 60 -3.660 -5.125 0.752 1.00 0.00 N ATOM 848 CA PRO A 60 -3.988 -5.878 1.966 1.00 0.00 C ATOM 849 C PRO A 60 -5.377 -5.544 2.498 1.00 0.00 C ATOM 850 O PRO A 60 -5.764 -5.995 3.576 1.00 0.00 O ATOM 851 CB PRO A 60 -2.913 -5.433 2.961 1.00 0.00 C ATOM 852 CG PRO A 60 -2.495 -4.084 2.488 1.00 0.00 C ATOM 853 CD PRO A 60 -2.616 -4.114 0.990 1.00 0.00 C ATOM 0 HA PRO A 60 -4.004 -6.953 1.787 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.306 -5.392 3.977 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.072 -6.127 2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.129 -3.307 2.915 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.472 -3.864 2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.901 -3.141 0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.674 -4.390 0.516 1.00 0.00 H new ATOM 861 N ARG A 61 -6.123 -4.753 1.735 1.00 0.00 N ATOM 862 CA ARG A 61 -7.470 -4.358 2.131 1.00 0.00 C ATOM 863 C ARG A 61 -8.518 -5.090 1.297 1.00 0.00 C ATOM 864 O ARG A 61 -9.659 -5.263 1.727 1.00 0.00 O ATOM 865 CB ARG A 61 -7.647 -2.846 1.979 1.00 0.00 C ATOM 866 CG ARG A 61 -6.802 -2.034 2.946 1.00 0.00 C ATOM 867 CD ARG A 61 -6.723 -0.574 2.528 1.00 0.00 C ATOM 868 NE ARG A 61 -8.014 0.099 2.646 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.471 0.618 3.780 1.00 0.00 C ATOM 870 NH1 ARG A 61 -7.746 0.542 4.888 1.00 0.00 N ATOM 871 NH2 ARG A 61 -9.656 1.215 3.808 1.00 0.00 N ATOM 0 H ARG A 61 -5.818 -4.373 0.839 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.608 -4.629 3.178 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.392 -2.560 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.697 -2.595 2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.225 -2.104 3.948 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.798 -2.454 2.994 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.988 -0.059 3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.374 -0.510 1.497 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.596 0.175 1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.835 0.084 4.871 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.100 0.942 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.217 1.276 2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.006 1.613 4.679 1.00 0.00 H new ATOM 885 N CYS A 62 -8.124 -5.516 0.102 1.00 0.00 N ATOM 886 CA CYS A 62 -9.028 -6.228 -0.793 1.00 0.00 C ATOM 887 C CYS A 62 -8.861 -7.738 -0.646 1.00 0.00 C ATOM 888 O CYS A 62 -9.839 -8.468 -0.484 1.00 0.00 O ATOM 889 CB CYS A 62 -8.773 -5.814 -2.244 1.00 0.00 C ATOM 890 SG CYS A 62 -9.184 -4.077 -2.605 1.00 0.00 S ATOM 0 H CYS A 62 -7.184 -5.380 -0.269 1.00 0.00 H new ATOM 0 HA CYS A 62 -10.050 -5.965 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.722 -5.984 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.356 -6.458 -2.902 1.00 0.00 H new ATOM 895 N SER A 63 -7.616 -8.199 -0.705 1.00 0.00 N ATOM 896 CA SER A 63 -7.321 -9.621 -0.582 1.00 0.00 C ATOM 897 C SER A 63 -7.916 -10.191 0.702 1.00 0.00 C ATOM 898 O SER A 63 -8.707 -11.133 0.667 1.00 0.00 O ATOM 899 CB SER A 63 -5.809 -9.854 -0.604 1.00 0.00 C ATOM 900 OG SER A 63 -5.497 -11.210 -0.333 1.00 0.00 O ATOM 0 H SER A 63 -6.795 -7.608 -0.837 1.00 0.00 H new ATOM 0 HA SER A 63 -7.773 -10.135 -1.430 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.409 -9.573 -1.578 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.328 -9.213 0.135 1.00 0.00 H new ATOM 0 HG SER A 63 -4.525 -11.333 -0.354 1.00 0.00 H new ATOM 906 N GLN A 64 -7.529 -9.612 1.834 1.00 0.00 N ATOM 907 CA GLN A 64 -8.023 -10.062 3.130 1.00 0.00 C ATOM 908 C GLN A 64 -7.551 -11.480 3.430 1.00 0.00 C ATOM 909 O GLN A 64 -8.312 -12.303 3.938 1.00 0.00 O ATOM 910 CB GLN A 64 -9.552 -10.003 3.165 1.00 0.00 C ATOM 911 CG GLN A 64 -10.135 -10.170 4.558 1.00 0.00 C ATOM 912 CD GLN A 64 -9.521 -9.218 5.566 1.00 0.00 C ATOM 913 OE1 GLN A 64 -9.123 -8.105 5.223 1.00 0.00 O ATOM 914 NE2 GLN A 64 -9.442 -9.652 6.819 1.00 0.00 N ATOM 0 H GLN A 64 -6.875 -8.831 1.880 1.00 0.00 H new ATOM 0 HA GLN A 64 -7.623 -9.396 3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.880 -9.048 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.952 -10.782 2.517 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -11.212 -10.007 4.519 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.980 -11.196 4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -9.784 -10.582 7.059 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -9.039 -9.055 7.541 1.00 0.00 H new ATOM 923 N GLU A 65 -6.290 -11.759 3.112 1.00 0.00 N ATOM 924 CA GLU A 65 -5.718 -13.079 3.347 1.00 0.00 C ATOM 925 C GLU A 65 -4.760 -13.053 4.534 1.00 0.00 C ATOM 926 O GLU A 65 -4.272 -11.994 4.929 1.00 0.00 O ATOM 927 CB GLU A 65 -4.985 -13.572 2.097 1.00 0.00 C ATOM 928 CG GLU A 65 -5.000 -15.083 1.939 1.00 0.00 C ATOM 929 CD GLU A 65 -3.771 -15.606 1.220 1.00 0.00 C ATOM 930 OE1 GLU A 65 -2.662 -15.496 1.783 1.00 0.00 O ATOM 931 OE2 GLU A 65 -3.919 -16.126 0.094 1.00 0.00 O ATOM 0 H GLU A 65 -5.646 -11.089 2.691 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.534 -13.765 3.575 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.440 -13.119 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -3.951 -13.229 2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.066 -15.547 2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -5.892 -15.378 1.387 1.00 0.00 H new ATOM 938 N SER A 66 -4.495 -14.226 5.100 1.00 0.00 N ATOM 939 CA SER A 66 -3.599 -14.339 6.245 1.00 0.00 C ATOM 940 C SER A 66 -2.216 -13.792 5.908 1.00 0.00 C ATOM 941 O SER A 66 -1.587 -14.217 4.940 1.00 0.00 O ATOM 942 CB SER A 66 -3.489 -15.798 6.691 1.00 0.00 C ATOM 943 OG SER A 66 -2.693 -15.915 7.858 1.00 0.00 O ATOM 0 H SER A 66 -4.888 -15.112 4.784 1.00 0.00 H new ATOM 0 HA SER A 66 -4.015 -13.748 7.061 1.00 0.00 H new ATOM 0 HB2 SER A 66 -4.484 -16.199 6.884 1.00 0.00 H new ATOM 0 HB3 SER A 66 -3.055 -16.395 5.889 1.00 0.00 H new ATOM 0 HG SER A 66 -2.639 -16.857 8.124 1.00 0.00 H new ATOM 949 N GLY A 67 -1.748 -12.844 6.715 1.00 0.00 N ATOM 950 CA GLY A 67 -0.442 -12.253 6.487 1.00 0.00 C ATOM 951 C GLY A 67 -0.181 -11.059 7.383 1.00 0.00 C ATOM 952 O GLY A 67 -0.113 -11.178 8.607 1.00 0.00 O ATOM 0 H GLY A 67 -2.250 -12.475 7.522 1.00 0.00 H new ATOM 0 HA2 GLY A 67 0.328 -13.005 6.656 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -0.363 -11.945 5.444 1.00 0.00 H new ATOM 956 N PRO A 68 -0.029 -9.876 6.770 1.00 0.00 N ATOM 957 CA PRO A 68 0.230 -8.633 7.502 1.00 0.00 C ATOM 958 C PRO A 68 -0.980 -8.171 8.306 1.00 0.00 C ATOM 959 O PRO A 68 -1.835 -7.446 7.797 1.00 0.00 O ATOM 960 CB PRO A 68 0.551 -7.628 6.393 1.00 0.00 C ATOM 961 CG PRO A 68 -0.139 -8.163 5.186 1.00 0.00 C ATOM 962 CD PRO A 68 -0.097 -9.661 5.315 1.00 0.00 C ATOM 0 HA PRO A 68 1.029 -8.750 8.234 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.190 -6.631 6.646 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.626 -7.547 6.231 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.167 -7.805 5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.360 -7.836 4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -0.982 -10.127 4.881 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.769 -10.084 4.805 1.00 0.00 H new ATOM 970 N SER A 69 -1.047 -8.595 9.564 1.00 0.00 N ATOM 971 CA SER A 69 -2.155 -8.226 10.437 1.00 0.00 C ATOM 972 C SER A 69 -2.313 -6.711 10.506 1.00 0.00 C ATOM 973 O SER A 69 -1.337 -5.982 10.685 1.00 0.00 O ATOM 974 CB SER A 69 -1.935 -8.792 11.842 1.00 0.00 C ATOM 975 OG SER A 69 -3.099 -8.647 12.638 1.00 0.00 O ATOM 0 H SER A 69 -0.347 -9.194 10.001 1.00 0.00 H new ATOM 0 HA SER A 69 -3.069 -8.650 10.021 1.00 0.00 H new ATOM 0 HB2 SER A 69 -1.665 -9.846 11.775 1.00 0.00 H new ATOM 0 HB3 SER A 69 -1.099 -8.279 12.317 1.00 0.00 H new ATOM 0 HG SER A 69 -2.934 -9.018 13.530 1.00 0.00 H new ATOM 981 N SER A 70 -3.549 -6.243 10.362 1.00 0.00 N ATOM 982 CA SER A 70 -3.835 -4.814 10.403 1.00 0.00 C ATOM 983 C SER A 70 -2.812 -4.031 9.585 1.00 0.00 C ATOM 984 O SER A 70 -2.260 -3.035 10.050 1.00 0.00 O ATOM 985 CB SER A 70 -3.838 -4.314 11.849 1.00 0.00 C ATOM 986 OG SER A 70 -4.795 -5.012 12.628 1.00 0.00 O ATOM 0 H SER A 70 -4.368 -6.833 10.216 1.00 0.00 H new ATOM 0 HA SER A 70 -4.822 -4.654 9.968 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.847 -4.443 12.284 1.00 0.00 H new ATOM 0 HB3 SER A 70 -4.058 -3.247 11.868 1.00 0.00 H new ATOM 0 HG SER A 70 -4.776 -4.675 13.548 1.00 0.00 H new ATOM 992 N GLY A 71 -2.566 -4.490 8.362 1.00 0.00 N ATOM 993 CA GLY A 71 -1.610 -3.822 7.497 1.00 0.00 C ATOM 994 C GLY A 71 -1.729 -4.263 6.052 1.00 0.00 C ATOM 995 O GLY A 71 -0.808 -4.898 5.542 1.00 0.00 O ATOM 0 H GLY A 71 -3.011 -5.312 7.954 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -1.761 -2.744 7.558 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -0.600 -4.024 7.853 1.00 0.00 H new TER 999 GLY A 71 HETATM 1000 ZN ZN A 201 2.425 4.729 3.136 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 -7.286 -2.986 -3.394 1.00 0.00 ZN