USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -17:sc= 0.475 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.370 -3.340 9.428 1.00 4.22 N ATOM 2 CA GLY A 1 10.937 -3.088 9.590 1.00 0.23 C ATOM 3 C GLY A 1 10.630 -1.664 9.178 1.00 22.01 C ATOM 4 O GLY A 1 10.747 -0.758 10.005 1.00 33.52 O ATOM 0 H1 GLY A 1 12.585 -4.318 9.710 1.00 4.22 H new ATOM 0 H2 GLY A 1 12.637 -3.201 8.432 1.00 4.22 H new ATOM 0 H3 GLY A 1 12.908 -2.681 10.026 1.00 4.22 H new ATOM 0 HA2 GLY A 1 10.362 -3.787 8.982 1.00 0.23 H new ATOM 0 HA3 GLY A 1 10.642 -3.250 10.627 1.00 0.23 H new ATOM 8 N SER A 2 10.236 -1.442 7.924 1.00 15.12 N ATOM 9 CA SER A 2 9.911 -0.111 7.409 1.00 30.54 C ATOM 10 C SER A 2 8.438 0.261 7.656 1.00 22.41 C ATOM 11 O SER A 2 8.044 1.406 7.436 1.00 20.34 O ATOM 12 CB SER A 2 10.216 -0.063 5.907 1.00 21.30 C ATOM 13 OG SER A 2 11.392 -0.784 5.574 1.00 74.30 O ATOM 0 H SER A 2 10.133 -2.185 7.233 1.00 15.12 H new ATOM 0 HA SER A 2 10.523 0.616 7.943 1.00 30.54 H new ATOM 0 HB2 SER A 2 9.372 -0.474 5.354 1.00 21.30 H new ATOM 0 HB3 SER A 2 10.328 0.975 5.594 1.00 21.30 H new ATOM 0 HG SER A 2 11.547 -0.728 4.608 1.00 74.30 H new ATOM 19 N GLY A 3 7.605 -0.683 8.108 1.00 22.44 N ATOM 20 CA GLY A 3 6.185 -0.466 8.377 1.00 54.42 C ATOM 21 C GLY A 3 5.324 -0.573 7.119 1.00 61.33 C ATOM 22 O GLY A 3 4.095 -0.504 7.208 1.00 21.22 O ATOM 0 H GLY A 3 7.908 -1.638 8.300 1.00 22.44 H new ATOM 0 HA2 GLY A 3 5.842 -1.196 9.110 1.00 54.42 H new ATOM 0 HA3 GLY A 3 6.050 0.520 8.822 1.00 54.42 H new ATOM 26 N CYS A 4 5.937 -0.729 5.940 1.00 54.31 N ATOM 27 CA CYS A 4 5.257 -0.865 4.667 1.00 54.43 C ATOM 28 C CYS A 4 6.254 -1.233 3.589 1.00 62.44 C ATOM 29 O CYS A 4 7.440 -0.934 3.704 1.00 13.24 O ATOM 30 CB CYS A 4 4.613 0.461 4.286 1.00 71.14 C ATOM 31 SG CYS A 4 3.077 0.315 3.394 1.00 5.53 S ATOM 0 H CYS A 4 6.953 -0.764 5.854 1.00 54.31 H new ATOM 0 HA CYS A 4 4.498 -1.642 4.758 1.00 54.43 H new ATOM 0 HB2 CYS A 4 4.437 1.038 5.194 1.00 71.14 H new ATOM 0 HB3 CYS A 4 5.317 1.030 3.679 1.00 71.14 H new ATOM 36 N ASP A 5 5.739 -1.809 2.509 1.00 2.34 N ATOM 37 CA ASP A 5 6.492 -2.254 1.348 1.00 21.24 C ATOM 38 C ASP A 5 5.531 -2.374 0.174 1.00 60.44 C ATOM 39 O ASP A 5 4.309 -2.240 0.339 1.00 72.55 O ATOM 40 CB ASP A 5 7.097 -3.649 1.579 1.00 41.41 C ATOM 41 CG ASP A 5 8.067 -3.698 2.743 1.00 53.21 C ATOM 42 OD1 ASP A 5 9.225 -3.276 2.544 1.00 14.42 O ATOM 43 OD2 ASP A 5 7.634 -4.115 3.848 1.00 33.41 O ATOM 0 H ASP A 5 4.739 -1.986 2.417 1.00 2.34 H new ATOM 0 HA ASP A 5 7.291 -1.536 1.161 1.00 21.24 H new ATOM 0 HB2 ASP A 5 6.292 -4.362 1.756 1.00 41.41 H new ATOM 0 HB3 ASP A 5 7.612 -3.969 0.673 1.00 41.41 H new ATOM 48 N ASP A 6 6.103 -2.685 -0.988 1.00 62.53 N ATOM 49 CA ASP A 6 5.426 -2.884 -2.265 1.00 5.42 C ATOM 50 C ASP A 6 4.429 -4.042 -2.187 1.00 54.51 C ATOM 51 O ASP A 6 3.342 -3.969 -2.763 1.00 32.34 O ATOM 52 CB ASP A 6 6.485 -3.131 -3.337 1.00 24.13 C ATOM 53 CG ASP A 6 5.845 -3.517 -4.659 1.00 72.02 C ATOM 54 OD1 ASP A 6 5.121 -2.670 -5.230 1.00 33.53 O ATOM 55 OD2 ASP A 6 6.100 -4.651 -5.106 1.00 3.11 O ATOM 0 H ASP A 6 7.112 -2.812 -1.066 1.00 62.53 H new ATOM 0 HA ASP A 6 4.850 -1.994 -2.520 1.00 5.42 H new ATOM 0 HB2 ASP A 6 7.089 -2.233 -3.470 1.00 24.13 H new ATOM 0 HB3 ASP A 6 7.159 -3.923 -3.011 1.00 24.13 H new ATOM 60 N LYS A 7 4.735 -5.076 -1.391 1.00 62.55 N ATOM 61 CA LYS A 7 3.865 -6.246 -1.208 1.00 4.21 C ATOM 62 C LYS A 7 2.540 -5.871 -0.523 1.00 10.14 C ATOM 63 O LYS A 7 1.642 -6.710 -0.421 1.00 1.22 O ATOM 64 CB LYS A 7 4.620 -7.343 -0.425 1.00 53.34 C ATOM 65 CG LYS A 7 5.715 -8.058 -1.243 1.00 31.44 C ATOM 66 CD LYS A 7 5.182 -9.113 -2.231 1.00 53.45 C ATOM 67 CE LYS A 7 6.308 -9.819 -2.998 1.00 24.51 C ATOM 68 NZ LYS A 7 7.124 -10.719 -2.154 1.00 3.15 N ATOM 0 H LYS A 7 5.600 -5.124 -0.852 1.00 62.55 H new ATOM 0 HA LYS A 7 3.605 -6.638 -2.191 1.00 4.21 H new ATOM 0 HB2 LYS A 7 5.075 -6.896 0.459 1.00 53.34 H new ATOM 0 HB3 LYS A 7 3.902 -8.084 -0.074 1.00 53.34 H new ATOM 0 HG2 LYS A 7 6.283 -7.311 -1.798 1.00 31.44 H new ATOM 0 HG3 LYS A 7 6.410 -8.540 -0.555 1.00 31.44 H new ATOM 0 HD2 LYS A 7 4.597 -9.854 -1.686 1.00 53.45 H new ATOM 0 HD3 LYS A 7 4.508 -8.634 -2.941 1.00 53.45 H new ATOM 0 HE2 LYS A 7 5.874 -10.395 -3.815 1.00 24.51 H new ATOM 0 HE3 LYS A 7 6.957 -9.068 -3.447 1.00 24.51 H new ATOM 0 HZ1 LYS A 7 7.865 -11.162 -2.734 1.00 3.15 H new ATOM 0 HZ2 LYS A 7 7.566 -10.171 -1.388 1.00 3.15 H new ATOM 0 HZ3 LYS A 7 6.516 -11.457 -1.745 1.00 3.15 H new ATOM 82 N CYS A 8 2.396 -4.631 -0.043 1.00 63.05 N ATOM 83 CA CYS A 8 1.210 -4.110 0.614 1.00 73.34 C ATOM 84 C CYS A 8 0.404 -3.172 -0.315 1.00 60.44 C ATOM 85 O CYS A 8 -0.484 -2.465 0.179 1.00 41.22 O ATOM 86 CB CYS A 8 1.697 -3.387 1.877 1.00 41.52 C ATOM 87 SG CYS A 8 0.426 -2.705 2.960 1.00 71.05 S ATOM 0 H CYS A 8 3.142 -3.938 -0.109 1.00 63.05 H new ATOM 0 HA CYS A 8 0.523 -4.916 0.872 1.00 73.34 H new ATOM 0 HB2 CYS A 8 2.300 -4.085 2.458 1.00 41.52 H new ATOM 0 HB3 CYS A 8 2.356 -2.574 1.571 1.00 41.52 H new ATOM 92 N GLY A 9 0.710 -3.078 -1.619 1.00 5.14 N ATOM 93 CA GLY A 9 -0.008 -2.190 -2.534 1.00 22.42 C ATOM 94 C GLY A 9 0.268 -0.782 -2.036 1.00 62.32 C ATOM 95 O GLY A 9 -0.613 -0.009 -1.610 1.00 64.43 O ATOM 0 H GLY A 9 1.457 -3.613 -2.062 1.00 5.14 H new ATOM 0 HA2 GLY A 9 0.340 -2.319 -3.559 1.00 22.42 H new ATOM 0 HA3 GLY A 9 -1.077 -2.405 -2.531 1.00 22.42 H new ATOM 99 N CYS A 10 1.565 -0.545 -1.859 1.00 4.22 N ATOM 100 CA CYS A 10 2.100 0.701 -1.377 1.00 45.04 C ATOM 101 C CYS A 10 3.502 0.974 -1.883 1.00 2.24 C ATOM 102 O CYS A 10 4.390 0.151 -1.692 1.00 12.31 O ATOM 103 CB CYS A 10 2.218 0.641 0.149 1.00 41.02 C ATOM 104 SG CYS A 10 0.728 0.071 1.039 1.00 72.11 S ATOM 0 H CYS A 10 2.284 -1.242 -2.056 1.00 4.22 H new ATOM 0 HA CYS A 10 1.423 1.479 -1.729 1.00 45.04 H new ATOM 0 HB2 CYS A 10 3.046 -0.020 0.405 1.00 41.02 H new ATOM 0 HB3 CYS A 10 2.478 1.635 0.514 1.00 41.02 H new ATOM 109 N ALA A 11 3.687 2.172 -2.424 1.00 72.31 N ATOM 110 CA ALA A 11 4.990 2.612 -2.893 1.00 3.51 C ATOM 111 C ALA A 11 5.848 2.866 -1.640 1.00 24.23 C ATOM 112 O ALA A 11 5.365 2.714 -0.504 1.00 63.20 O ATOM 113 CB ALA A 11 4.826 3.877 -3.744 1.00 11.32 C ATOM 0 H ALA A 11 2.943 2.859 -2.548 1.00 72.31 H new ATOM 0 HA ALA A 11 5.474 1.867 -3.524 1.00 3.51 H new ATOM 0 HB1 ALA A 11 5.803 4.208 -4.096 1.00 11.32 H new ATOM 0 HB2 ALA A 11 4.186 3.660 -4.599 1.00 11.32 H new ATOM 0 HB3 ALA A 11 4.372 4.664 -3.142 1.00 11.32 H new ATOM 119 N VAL A 12 7.103 3.267 -1.823 1.00 70.21 N ATOM 120 CA VAL A 12 8.010 3.549 -0.722 1.00 31.41 C ATOM 121 C VAL A 12 8.578 4.955 -0.944 1.00 21.02 C ATOM 122 O VAL A 12 9.453 5.106 -1.798 1.00 54.34 O ATOM 123 CB VAL A 12 9.080 2.453 -0.605 1.00 43.31 C ATOM 124 CG1 VAL A 12 10.057 2.778 0.527 1.00 4.24 C ATOM 125 CG2 VAL A 12 8.448 1.077 -0.321 1.00 33.21 C ATOM 0 H VAL A 12 7.518 3.405 -2.744 1.00 70.21 H new ATOM 0 HA VAL A 12 7.494 3.537 0.238 1.00 31.41 H new ATOM 0 HB VAL A 12 9.607 2.416 -1.559 1.00 43.31 H new ATOM 0 HG11 VAL A 12 10.808 1.991 0.596 1.00 4.24 H new ATOM 0 HG12 VAL A 12 10.546 3.730 0.323 1.00 4.24 H new ATOM 0 HG13 VAL A 12 9.513 2.844 1.469 1.00 4.24 H new ATOM 0 HG21 VAL A 12 9.233 0.325 -0.244 1.00 33.21 H new ATOM 0 HG22 VAL A 12 7.892 1.118 0.616 1.00 33.21 H new ATOM 0 HG23 VAL A 12 7.771 0.813 -1.133 1.00 33.21 H new ATOM 135 N PRO A 13 8.113 5.976 -0.200 1.00 1.22 N ATOM 136 CA PRO A 13 7.085 5.916 0.837 1.00 72.12 C ATOM 137 C PRO A 13 5.691 5.686 0.240 1.00 53.14 C ATOM 138 O PRO A 13 5.455 5.933 -0.945 1.00 50.04 O ATOM 139 CB PRO A 13 7.164 7.251 1.565 1.00 4.44 C ATOM 140 CG PRO A 13 7.683 8.211 0.501 1.00 34.45 C ATOM 141 CD PRO A 13 8.605 7.336 -0.336 1.00 51.24 C ATOM 0 HA PRO A 13 7.252 5.078 1.514 1.00 72.12 H new ATOM 0 HB2 PRO A 13 6.189 7.560 1.942 1.00 4.44 H new ATOM 0 HB3 PRO A 13 7.836 7.201 2.422 1.00 4.44 H new ATOM 0 HG2 PRO A 13 6.872 8.628 -0.096 1.00 34.45 H new ATOM 0 HG3 PRO A 13 8.217 9.052 0.943 1.00 34.45 H new ATOM 0 HD2 PRO A 13 8.596 7.650 -1.380 1.00 51.24 H new ATOM 0 HD3 PRO A 13 9.635 7.413 0.012 1.00 51.24 H new ATOM 149 N CYS A 14 4.750 5.201 1.057 1.00 2.51 N ATOM 150 CA CYS A 14 3.394 4.924 0.595 1.00 21.45 C ATOM 151 C CYS A 14 2.658 6.225 0.275 1.00 0.32 C ATOM 152 O CYS A 14 2.744 7.157 1.070 1.00 55.41 O ATOM 153 CB CYS A 14 2.639 4.145 1.688 1.00 13.50 C ATOM 154 SG CYS A 14 0.925 3.620 1.335 1.00 31.21 S ATOM 0 H CYS A 14 4.907 4.993 2.043 1.00 2.51 H new ATOM 0 HA CYS A 14 3.441 4.327 -0.316 1.00 21.45 H new ATOM 0 HB2 CYS A 14 3.220 3.253 1.925 1.00 13.50 H new ATOM 0 HB3 CYS A 14 2.621 4.762 2.587 1.00 13.50 H new ATOM 159 N PRO A 15 1.842 6.271 -0.794 1.00 21.24 N ATOM 160 CA PRO A 15 1.088 7.471 -1.136 1.00 22.35 C ATOM 161 C PRO A 15 -0.014 7.721 -0.107 1.00 5.25 C ATOM 162 O PRO A 15 -0.304 8.857 0.260 1.00 3.05 O ATOM 163 CB PRO A 15 0.485 7.201 -2.516 1.00 5.21 C ATOM 164 CG PRO A 15 0.450 5.678 -2.628 1.00 51.22 C ATOM 165 CD PRO A 15 1.657 5.246 -1.809 1.00 31.10 C ATOM 0 HA PRO A 15 1.722 8.358 -1.142 1.00 22.35 H new ATOM 0 HB2 PRO A 15 -0.514 7.628 -2.603 1.00 5.21 H new ATOM 0 HB3 PRO A 15 1.091 7.643 -3.307 1.00 5.21 H new ATOM 0 HG2 PRO A 15 -0.477 5.265 -2.229 1.00 51.22 H new ATOM 0 HG3 PRO A 15 0.526 5.348 -3.664 1.00 51.22 H new ATOM 0 HD2 PRO A 15 1.489 4.271 -1.352 1.00 31.10 H new ATOM 0 HD3 PRO A 15 2.543 5.156 -2.438 1.00 31.10 H new ATOM 173 N GLY A 16 -0.635 6.637 0.366 1.00 75.10 N ATOM 174 CA GLY A 16 -1.718 6.656 1.341 1.00 61.30 C ATOM 175 C GLY A 16 -3.037 7.145 0.749 1.00 74.31 C ATOM 176 O GLY A 16 -4.042 7.187 1.457 1.00 12.03 O ATOM 0 H GLY A 16 -0.386 5.694 0.068 1.00 75.10 H new ATOM 0 HA2 GLY A 16 -1.856 5.653 1.744 1.00 61.30 H new ATOM 0 HA3 GLY A 16 -1.439 7.299 2.175 1.00 61.30 H new ATOM 180 N GLY A 17 -3.054 7.467 -0.541 1.00 43.14 N ATOM 181 CA GLY A 17 -4.216 7.942 -1.255 1.00 74.04 C ATOM 182 C GLY A 17 -4.890 6.822 -2.018 1.00 4.31 C ATOM 183 O GLY A 17 -4.672 5.647 -1.719 1.00 72.42 O ATOM 0 H GLY A 17 -2.225 7.399 -1.131 1.00 43.14 H new ATOM 0 HA2 GLY A 17 -4.923 8.382 -0.551 1.00 74.04 H new ATOM 0 HA3 GLY A 17 -3.922 8.731 -1.947 1.00 74.04 H new ATOM 187 N THR A 18 -5.655 7.216 -3.033 1.00 25.35 N ATOM 188 CA THR A 18 -6.404 6.347 -3.935 1.00 32.44 C ATOM 189 C THR A 18 -5.543 5.205 -4.493 1.00 11.43 C ATOM 190 O THR A 18 -6.045 4.115 -4.761 1.00 73.32 O ATOM 191 CB THR A 18 -6.979 7.206 -5.074 1.00 60.43 C ATOM 192 OG1 THR A 18 -5.949 7.902 -5.756 1.00 63.21 O ATOM 193 CG2 THR A 18 -7.983 8.240 -4.565 1.00 24.23 C ATOM 0 H THR A 18 -5.775 8.203 -3.260 1.00 25.35 H new ATOM 0 HA THR A 18 -7.211 5.874 -3.375 1.00 32.44 H new ATOM 0 HB THR A 18 -7.483 6.513 -5.748 1.00 60.43 H new ATOM 0 HG1 THR A 18 -6.339 8.440 -6.477 1.00 63.21 H new ATOM 0 HG21 THR A 18 -8.362 8.823 -5.404 1.00 24.23 H new ATOM 0 HG22 THR A 18 -8.812 7.731 -4.073 1.00 24.23 H new ATOM 0 HG23 THR A 18 -7.492 8.905 -3.854 1.00 24.23 H new ATOM 201 N GLY A 19 -4.234 5.424 -4.643 1.00 50.51 N ATOM 202 CA GLY A 19 -3.295 4.442 -5.145 1.00 64.45 C ATOM 203 C GLY A 19 -2.736 3.544 -4.042 1.00 74.24 C ATOM 204 O GLY A 19 -1.591 3.100 -4.149 1.00 51.44 O ATOM 0 H GLY A 19 -3.796 6.315 -4.410 1.00 50.51 H new ATOM 0 HA2 GLY A 19 -3.788 3.824 -5.896 1.00 64.45 H new ATOM 0 HA3 GLY A 19 -2.472 4.954 -5.643 1.00 64.45 H new ATOM 208 N CYS A 20 -3.473 3.306 -2.950 1.00 23.50 N ATOM 209 CA CYS A 20 -3.045 2.452 -1.856 1.00 10.24 C ATOM 210 C CYS A 20 -4.042 1.314 -1.645 1.00 12.03 C ATOM 211 O CYS A 20 -5.246 1.462 -1.845 1.00 41.41 O ATOM 212 CB CYS A 20 -3.001 3.272 -0.562 1.00 72.41 C ATOM 213 SG CYS A 20 -2.248 2.447 0.869 1.00 14.44 S ATOM 0 H CYS A 20 -4.398 3.712 -2.808 1.00 23.50 H new ATOM 0 HA CYS A 20 -2.063 2.048 -2.101 1.00 10.24 H new ATOM 0 HB2 CYS A 20 -2.453 4.194 -0.756 1.00 72.41 H new ATOM 0 HB3 CYS A 20 -4.020 3.556 -0.299 1.00 72.41 H new ATOM 218 N ARG A 21 -3.536 0.215 -1.083 1.00 34.53 N ATOM 219 CA ARG A 21 -4.301 -0.982 -0.754 1.00 52.03 C ATOM 220 C ARG A 21 -4.025 -1.424 0.695 1.00 63.05 C ATOM 221 O ARG A 21 -4.162 -2.604 0.997 1.00 10.33 O ATOM 222 CB ARG A 21 -3.980 -2.081 -1.781 1.00 23.31 C ATOM 223 CG ARG A 21 -4.264 -1.743 -3.258 1.00 50.32 C ATOM 224 CD ARG A 21 -5.759 -1.845 -3.601 1.00 71.43 C ATOM 225 NE ARG A 21 -6.211 -3.245 -3.686 1.00 20.44 N ATOM 226 CZ ARG A 21 -5.945 -4.090 -4.688 1.00 41.14 C ATOM 227 NH1 ARG A 21 -5.323 -3.685 -5.787 1.00 64.13 N ATOM 228 NH2 ARG A 21 -6.300 -5.360 -4.594 1.00 11.13 N ATOM 0 H ARG A 21 -2.549 0.134 -0.837 1.00 34.53 H new ATOM 0 HA ARG A 21 -5.369 -0.771 -0.810 1.00 52.03 H new ATOM 0 HB2 ARG A 21 -2.925 -2.339 -1.686 1.00 23.31 H new ATOM 0 HB3 ARG A 21 -4.551 -2.971 -1.518 1.00 23.31 H new ATOM 0 HG2 ARG A 21 -3.912 -0.734 -3.472 1.00 50.32 H new ATOM 0 HG3 ARG A 21 -3.699 -2.420 -3.899 1.00 50.32 H new ATOM 0 HD2 ARG A 21 -6.342 -1.321 -2.843 1.00 71.43 H new ATOM 0 HD3 ARG A 21 -5.948 -1.345 -4.551 1.00 71.43 H new ATOM 0 HE ARG A 21 -6.775 -3.600 -2.914 1.00 20.44 H new ATOM 0 HH11 ARG A 21 -5.037 -2.711 -5.881 1.00 64.13 H new ATOM 0 HH12 ARG A 21 -5.131 -4.348 -6.538 1.00 64.13 H new ATOM 0 HH21 ARG A 21 -6.777 -5.696 -3.757 1.00 11.13 H new ATOM 0 HH22 ARG A 21 -6.097 -6.004 -5.358 1.00 11.13 H new ATOM 242 N CYS A 22 -3.498 -0.522 1.555 1.00 70.51 N ATOM 243 CA CYS A 22 -3.186 -0.813 2.967 1.00 70.02 C ATOM 244 C CYS A 22 -4.446 -1.314 3.675 1.00 62.04 C ATOM 245 O CYS A 22 -4.372 -2.269 4.439 1.00 32.24 O ATOM 246 CB CYS A 22 -2.686 0.399 3.800 1.00 50.10 C ATOM 247 SG CYS A 22 -0.938 0.954 3.822 1.00 74.13 S ATOM 0 H CYS A 22 -3.277 0.436 1.282 1.00 70.51 H new ATOM 0 HA CYS A 22 -2.381 -1.546 2.920 1.00 70.02 H new ATOM 0 HB2 CYS A 22 -3.277 1.257 3.480 1.00 50.10 H new ATOM 0 HB3 CYS A 22 -2.957 0.193 4.836 1.00 50.10 H new ATOM 252 N THR A 23 -5.576 -0.660 3.418 1.00 14.22 N ATOM 253 CA THR A 23 -6.864 -0.982 4.009 1.00 24.13 C ATOM 254 C THR A 23 -7.306 -2.431 3.746 1.00 12.21 C ATOM 255 O THR A 23 -8.064 -2.980 4.548 1.00 24.40 O ATOM 256 CB THR A 23 -7.882 0.051 3.474 1.00 23.11 C ATOM 257 OG1 THR A 23 -9.122 -0.134 4.109 1.00 72.14 O ATOM 258 CG2 THR A 23 -8.075 0.022 1.946 1.00 44.13 C ATOM 0 H THR A 23 -5.618 0.130 2.774 1.00 14.22 H new ATOM 0 HA THR A 23 -6.794 -0.920 5.095 1.00 24.13 H new ATOM 0 HB THR A 23 -7.464 1.031 3.706 1.00 23.11 H new ATOM 0 HG1 THR A 23 -9.765 0.523 3.769 1.00 72.14 H new ATOM 0 HG21 THR A 23 -8.805 0.778 1.657 1.00 44.13 H new ATOM 0 HG22 THR A 23 -7.124 0.230 1.455 1.00 44.13 H new ATOM 0 HG23 THR A 23 -8.432 -0.962 1.643 1.00 44.13 H new ATOM 266 N SER A 24 -6.813 -3.042 2.660 1.00 11.44 N ATOM 267 CA SER A 24 -7.078 -4.380 2.135 1.00 53.23 C ATOM 268 C SER A 24 -8.542 -4.580 1.704 1.00 43.42 C ATOM 269 O SER A 24 -8.788 -5.436 0.855 1.00 32.12 O ATOM 270 CB SER A 24 -6.425 -5.515 2.937 1.00 60.04 C ATOM 271 OG SER A 24 -6.954 -5.667 4.233 1.00 63.21 O ATOM 0 H SER A 24 -6.145 -2.552 2.065 1.00 11.44 H new ATOM 0 HA SER A 24 -6.537 -4.453 1.191 1.00 53.23 H new ATOM 0 HB2 SER A 24 -6.547 -6.451 2.392 1.00 60.04 H new ATOM 0 HB3 SER A 24 -5.354 -5.327 3.011 1.00 60.04 H new ATOM 0 HG SER A 24 -7.449 -4.858 4.481 1.00 63.21 H new ATOM 277 N ALA A 25 -9.465 -3.746 2.191 1.00 50.43 N ATOM 278 CA ALA A 25 -10.884 -3.730 1.879 1.00 41.44 C ATOM 279 C ALA A 25 -11.071 -3.169 0.457 1.00 75.33 C ATOM 280 O ALA A 25 -10.103 -2.777 -0.208 1.00 4.12 O ATOM 281 CB ALA A 25 -11.598 -2.847 2.911 1.00 3.55 C ATOM 0 H ALA A 25 -9.216 -3.017 2.859 1.00 50.43 H new ATOM 0 HA ALA A 25 -11.306 -4.734 1.918 1.00 41.44 H new ATOM 0 HB1 ALA A 25 -12.666 -2.823 2.693 1.00 3.55 H new ATOM 0 HB2 ALA A 25 -11.441 -3.255 3.910 1.00 3.55 H new ATOM 0 HB3 ALA A 25 -11.195 -1.835 2.865 1.00 3.55 H new ATOM 287 N ARG A 26 -12.310 -3.129 -0.034 1.00 13.44 N ATOM 288 CA ARG A 26 -12.648 -2.633 -1.362 1.00 12.52 C ATOM 289 C ARG A 26 -14.081 -2.146 -1.348 1.00 64.25 C ATOM 290 O ARG A 26 -14.878 -2.678 -0.546 1.00 44.33 O ATOM 291 CB ARG A 26 -12.442 -3.788 -2.349 1.00 12.32 C ATOM 292 CG ARG A 26 -12.841 -3.450 -3.779 1.00 53.43 C ATOM 293 CD ARG A 26 -12.389 -4.571 -4.711 1.00 52.13 C ATOM 294 NE ARG A 26 -12.927 -4.358 -6.057 1.00 25.21 N ATOM 295 CZ ARG A 26 -12.477 -3.447 -6.922 1.00 61.13 C ATOM 296 NH1 ARG A 26 -11.384 -2.739 -6.672 1.00 52.41 N ATOM 297 NH2 ARG A 26 -13.134 -3.228 -8.052 1.00 14.02 N ATOM 0 H ARG A 26 -13.122 -3.448 0.495 1.00 13.44 H new ATOM 0 HA ARG A 26 -12.018 -1.796 -1.662 1.00 12.52 H new ATOM 0 HB2 ARG A 26 -11.393 -4.084 -2.334 1.00 12.32 H new ATOM 0 HB3 ARG A 26 -13.021 -4.649 -2.013 1.00 12.32 H new ATOM 0 HG2 ARG A 26 -13.921 -3.320 -3.846 1.00 53.43 H new ATOM 0 HG3 ARG A 26 -12.387 -2.506 -4.081 1.00 53.43 H new ATOM 0 HD2 ARG A 26 -11.300 -4.606 -4.748 1.00 52.13 H new ATOM 0 HD3 ARG A 26 -12.726 -5.533 -4.325 1.00 52.13 H new ATOM 0 HE ARG A 26 -13.703 -4.950 -6.355 1.00 25.21 H new ATOM 0 HH11 ARG A 26 -10.869 -2.886 -5.804 1.00 52.41 H new ATOM 0 HH12 ARG A 26 -11.058 -2.048 -7.348 1.00 52.41 H new ATOM 0 HH21 ARG A 26 -13.982 -3.755 -8.259 1.00 14.02 H new ATOM 0 HH22 ARG A 26 -12.792 -2.532 -8.714 1.00 14.02 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 -0.266 1.871 2.001 1.00 1.04 ZN HETATM 313 ZN ZN A 120 0.839 -0.382 3.492 1.00 32.22 ZN