USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 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+ 140:sc= 0.00992 (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= 0.00464 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00881 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.620 3.843 -7.786 1.00 41.24 N ATOM 2 CA GLY A 1 7.754 3.379 -6.689 1.00 22.43 C ATOM 3 C GLY A 1 6.380 4.018 -6.786 1.00 12.30 C ATOM 4 O GLY A 1 6.285 5.223 -7.021 1.00 61.54 O ATOM 0 H1 GLY A 1 9.582 4.005 -7.424 1.00 41.24 H new ATOM 0 H2 GLY A 1 8.648 3.122 -8.535 1.00 41.24 H new ATOM 0 H3 GLY A 1 8.242 4.731 -8.175 1.00 41.24 H new ATOM 0 HA2 GLY A 1 7.660 2.294 -6.727 1.00 22.43 H new ATOM 0 HA3 GLY A 1 8.209 3.626 -5.730 1.00 22.43 H new ATOM 8 N SER A 2 5.301 3.258 -6.574 1.00 73.32 N ATOM 9 CA SER A 2 3.907 3.725 -6.649 1.00 24.53 C ATOM 10 C SER A 2 3.451 4.559 -5.435 1.00 24.01 C ATOM 11 O SER A 2 2.263 4.564 -5.103 1.00 20.02 O ATOM 12 CB SER A 2 2.987 2.509 -6.855 1.00 63.32 C ATOM 13 OG SER A 2 3.587 1.590 -7.748 1.00 30.44 O ATOM 0 H SER A 2 5.373 2.268 -6.338 1.00 73.32 H new ATOM 0 HA SER A 2 3.843 4.407 -7.497 1.00 24.53 H new ATOM 0 HB2 SER A 2 2.793 2.024 -5.898 1.00 63.32 H new ATOM 0 HB3 SER A 2 2.024 2.834 -7.249 1.00 63.32 H new ATOM 0 HG SER A 2 2.995 0.819 -7.871 1.00 30.44 H new ATOM 19 N GLY A 3 4.368 5.224 -4.729 1.00 41.12 N ATOM 20 CA GLY A 3 4.060 6.040 -3.561 1.00 21.41 C ATOM 21 C GLY A 3 4.294 5.278 -2.257 1.00 4.54 C ATOM 22 O GLY A 3 3.824 5.704 -1.201 1.00 24.34 O ATOM 0 H GLY A 3 5.361 5.208 -4.960 1.00 41.12 H new ATOM 0 HA2 GLY A 3 4.677 6.938 -3.573 1.00 21.41 H new ATOM 0 HA3 GLY A 3 3.021 6.366 -3.610 1.00 21.41 H new ATOM 26 N CYS A 4 4.888 4.083 -2.315 1.00 75.11 N ATOM 27 CA CYS A 4 5.201 3.302 -1.141 1.00 2.44 C ATOM 28 C CYS A 4 6.484 2.527 -1.369 1.00 32.24 C ATOM 29 O CYS A 4 6.774 2.062 -2.471 1.00 3.30 O ATOM 30 CB CYS A 4 4.119 2.316 -0.710 1.00 23.33 C ATOM 31 SG CYS A 4 2.519 2.868 -0.090 1.00 55.42 S ATOM 0 H CYS A 4 5.163 3.637 -3.190 1.00 75.11 H new ATOM 0 HA CYS A 4 5.295 4.031 -0.336 1.00 2.44 H new ATOM 0 HB2 CYS A 4 3.920 1.673 -1.567 1.00 23.33 H new ATOM 0 HB3 CYS A 4 4.557 1.687 0.065 1.00 23.33 H new ATOM 36 N ASP A 5 7.153 2.311 -0.250 1.00 4.44 N ATOM 37 CA ASP A 5 8.415 1.635 -0.039 1.00 12.54 C ATOM 38 C ASP A 5 8.161 0.396 0.794 1.00 14.01 C ATOM 39 O ASP A 5 7.143 0.268 1.487 1.00 22.53 O ATOM 40 CB ASP A 5 9.401 2.548 0.727 1.00 12.41 C ATOM 41 CG ASP A 5 8.721 3.744 1.396 1.00 21.13 C ATOM 42 OD1 ASP A 5 7.858 3.540 2.283 1.00 13.34 O ATOM 43 OD2 ASP A 5 8.938 4.870 0.901 1.00 34.34 O ATOM 0 H ASP A 5 6.776 2.647 0.636 1.00 4.44 H new ATOM 0 HA ASP A 5 8.848 1.378 -1.006 1.00 12.54 H new ATOM 0 HB2 ASP A 5 9.915 1.959 1.487 1.00 12.41 H new ATOM 0 HB3 ASP A 5 10.162 2.911 0.036 1.00 12.41 H new ATOM 48 N ASP A 6 9.125 -0.507 0.717 1.00 2.14 N ATOM 49 CA ASP A 6 9.215 -1.798 1.388 1.00 42.02 C ATOM 50 C ASP A 6 9.061 -1.712 2.913 1.00 43.54 C ATOM 51 O ASP A 6 8.590 -2.663 3.535 1.00 20.30 O ATOM 52 CB ASP A 6 10.587 -2.399 1.061 1.00 42.22 C ATOM 53 CG ASP A 6 11.687 -1.708 1.874 1.00 65.25 C ATOM 54 OD1 ASP A 6 11.902 -0.491 1.659 1.00 41.44 O ATOM 55 OD2 ASP A 6 12.251 -2.369 2.773 1.00 4.02 O ATOM 0 H ASP A 6 9.941 -0.341 0.129 1.00 2.14 H new ATOM 0 HA ASP A 6 8.392 -2.415 1.029 1.00 42.02 H new ATOM 0 HB2 ASP A 6 10.583 -3.467 1.279 1.00 42.22 H new ATOM 0 HB3 ASP A 6 10.793 -2.291 -0.004 1.00 42.22 H new ATOM 60 N LYS A 7 9.374 -0.557 3.501 1.00 53.32 N ATOM 61 CA LYS A 7 9.310 -0.267 4.932 1.00 22.32 C ATOM 62 C LYS A 7 7.951 0.220 5.427 1.00 0.10 C ATOM 63 O LYS A 7 7.709 0.279 6.632 1.00 20.54 O ATOM 64 CB LYS A 7 10.358 0.823 5.205 1.00 32.32 C ATOM 65 CG LYS A 7 9.934 2.221 4.712 1.00 32.24 C ATOM 66 CD LYS A 7 11.122 3.155 4.481 1.00 51.33 C ATOM 67 CE LYS A 7 10.628 4.557 4.093 1.00 64.05 C ATOM 68 NZ LYS A 7 10.872 5.544 5.164 1.00 71.11 N ATOM 0 H LYS A 7 9.697 0.245 2.960 1.00 53.32 H new ATOM 0 HA LYS A 7 9.495 -1.198 5.467 1.00 22.32 H new ATOM 0 HB2 LYS A 7 10.553 0.868 6.276 1.00 32.32 H new ATOM 0 HB3 LYS A 7 11.295 0.545 4.722 1.00 32.32 H new ATOM 0 HG2 LYS A 7 9.373 2.119 3.783 1.00 32.24 H new ATOM 0 HG3 LYS A 7 9.262 2.670 5.443 1.00 32.24 H new ATOM 0 HD2 LYS A 7 11.729 3.213 5.384 1.00 51.33 H new ATOM 0 HD3 LYS A 7 11.760 2.755 3.693 1.00 51.33 H new ATOM 0 HE2 LYS A 7 11.131 4.879 3.181 1.00 64.05 H new ATOM 0 HE3 LYS A 7 9.561 4.518 3.872 1.00 64.05 H new ATOM 0 HZ1 LYS A 7 10.524 6.477 4.862 1.00 71.11 H new ATOM 0 HZ2 LYS A 7 10.372 5.250 6.027 1.00 71.11 H new ATOM 0 HZ3 LYS A 7 11.892 5.601 5.358 1.00 71.11 H new ATOM 82 N CYS A 8 7.053 0.594 4.523 1.00 14.51 N ATOM 83 CA CYS A 8 5.733 1.119 4.858 1.00 61.43 C ATOM 84 C CYS A 8 4.744 0.155 5.527 1.00 72.40 C ATOM 85 O CYS A 8 3.726 0.632 6.028 1.00 74.43 O ATOM 86 CB CYS A 8 5.087 1.623 3.569 1.00 0.21 C ATOM 87 SG CYS A 8 3.630 2.706 3.803 1.00 62.34 S ATOM 0 H CYS A 8 7.224 0.540 3.519 1.00 14.51 H new ATOM 0 HA CYS A 8 5.924 1.890 5.605 1.00 61.43 H new ATOM 0 HB2 CYS A 8 5.836 2.167 2.994 1.00 0.21 H new ATOM 0 HB3 CYS A 8 4.788 0.763 2.970 1.00 0.21 H new ATOM 92 N GLY A 9 4.976 -1.155 5.573 1.00 4.41 N ATOM 93 CA GLY A 9 4.003 -2.074 6.165 1.00 74.25 C ATOM 94 C GLY A 9 2.886 -2.254 5.132 1.00 5.32 C ATOM 95 O GLY A 9 1.693 -2.158 5.415 1.00 45.34 O ATOM 0 H GLY A 9 5.819 -1.602 5.212 1.00 4.41 H new ATOM 0 HA2 GLY A 9 4.468 -3.030 6.403 1.00 74.25 H new ATOM 0 HA3 GLY A 9 3.607 -1.671 7.097 1.00 74.25 H new ATOM 99 N CYS A 10 3.316 -2.371 3.879 1.00 65.13 N ATOM 100 CA CYS A 10 2.578 -2.544 2.650 1.00 22.14 C ATOM 101 C CYS A 10 3.113 -3.784 1.927 1.00 32.33 C ATOM 102 O CYS A 10 4.200 -4.262 2.264 1.00 64.22 O ATOM 103 CB CYS A 10 2.914 -1.354 1.733 1.00 32.41 C ATOM 104 SG CYS A 10 2.125 0.258 1.992 1.00 25.24 S ATOM 0 H CYS A 10 4.318 -2.342 3.688 1.00 65.13 H new ATOM 0 HA CYS A 10 1.512 -2.626 2.864 1.00 22.14 H new ATOM 0 HB2 CYS A 10 3.991 -1.198 1.790 1.00 32.41 H new ATOM 0 HB3 CYS A 10 2.690 -1.662 0.712 1.00 32.41 H new ATOM 109 N ALA A 11 2.388 -4.265 0.910 1.00 12.14 N ATOM 110 CA ALA A 11 2.849 -5.391 0.103 1.00 63.34 C ATOM 111 C ALA A 11 4.141 -4.896 -0.575 1.00 41.12 C ATOM 112 O ALA A 11 4.261 -3.686 -0.823 1.00 43.55 O ATOM 113 CB ALA A 11 1.786 -5.755 -0.940 1.00 34.14 C ATOM 0 H ALA A 11 1.482 -3.890 0.630 1.00 12.14 H new ATOM 0 HA ALA A 11 3.028 -6.287 0.698 1.00 63.34 H new ATOM 0 HB1 ALA A 11 2.137 -6.596 -1.539 1.00 34.14 H new ATOM 0 HB2 ALA A 11 0.860 -6.030 -0.435 1.00 34.14 H new ATOM 0 HB3 ALA A 11 1.605 -4.898 -1.589 1.00 34.14 H new ATOM 119 N VAL A 12 5.084 -5.784 -0.890 1.00 55.12 N ATOM 120 CA VAL A 12 6.352 -5.402 -1.507 1.00 30.32 C ATOM 121 C VAL A 12 6.567 -6.204 -2.799 1.00 61.14 C ATOM 122 O VAL A 12 6.742 -7.418 -2.706 1.00 25.32 O ATOM 123 CB VAL A 12 7.508 -5.571 -0.492 1.00 23.33 C ATOM 124 CG1 VAL A 12 8.808 -4.960 -1.038 1.00 64.11 C ATOM 125 CG2 VAL A 12 7.187 -4.890 0.852 1.00 23.04 C ATOM 0 H VAL A 12 4.990 -6.786 -0.725 1.00 55.12 H new ATOM 0 HA VAL A 12 6.330 -4.349 -1.786 1.00 30.32 H new ATOM 0 HB VAL A 12 7.632 -6.643 -0.335 1.00 23.33 H new ATOM 0 HG11 VAL A 12 9.606 -5.091 -0.307 1.00 64.11 H new ATOM 0 HG12 VAL A 12 9.082 -5.458 -1.968 1.00 64.11 H new ATOM 0 HG13 VAL A 12 8.659 -3.897 -1.226 1.00 64.11 H new ATOM 0 HG21 VAL A 12 8.021 -5.030 1.539 1.00 23.04 H new ATOM 0 HG22 VAL A 12 7.025 -3.824 0.690 1.00 23.04 H new ATOM 0 HG23 VAL A 12 6.287 -5.333 1.279 1.00 23.04 H new ATOM 135 N PRO A 13 6.547 -5.580 -3.994 1.00 43.11 N ATOM 136 CA PRO A 13 6.314 -4.157 -4.234 1.00 61.11 C ATOM 137 C PRO A 13 4.838 -3.796 -3.970 1.00 50.11 C ATOM 138 O PRO A 13 3.950 -4.649 -3.998 1.00 1.13 O ATOM 139 CB PRO A 13 6.713 -3.933 -5.696 1.00 5.41 C ATOM 140 CG PRO A 13 6.395 -5.276 -6.351 1.00 21.34 C ATOM 141 CD PRO A 13 6.744 -6.278 -5.255 1.00 74.12 C ATOM 0 HA PRO A 13 6.893 -3.518 -3.567 1.00 61.11 H new ATOM 0 HB2 PRO A 13 6.146 -3.119 -6.149 1.00 5.41 H new ATOM 0 HB3 PRO A 13 7.768 -3.678 -5.791 1.00 5.41 H new ATOM 0 HG2 PRO A 13 5.347 -5.345 -6.644 1.00 21.34 H new ATOM 0 HG3 PRO A 13 6.989 -5.438 -7.251 1.00 21.34 H new ATOM 0 HD2 PRO A 13 6.107 -7.160 -5.316 1.00 74.12 H new ATOM 0 HD3 PRO A 13 7.774 -6.621 -5.354 1.00 74.12 H new ATOM 149 N CYS A 14 4.538 -2.517 -3.737 1.00 70.31 N ATOM 150 CA CYS A 14 3.172 -2.074 -3.464 1.00 52.14 C ATOM 151 C CYS A 14 2.486 -1.671 -4.778 1.00 33.53 C ATOM 152 O CYS A 14 3.016 -0.788 -5.451 1.00 45.15 O ATOM 153 CB CYS A 14 3.234 -0.937 -2.446 1.00 73.45 C ATOM 154 SG CYS A 14 1.679 -0.097 -2.031 1.00 24.11 S ATOM 0 H CYS A 14 5.229 -1.766 -3.732 1.00 70.31 H new ATOM 0 HA CYS A 14 2.570 -2.876 -3.036 1.00 52.14 H new ATOM 0 HB2 CYS A 14 3.658 -1.334 -1.524 1.00 73.45 H new ATOM 0 HB3 CYS A 14 3.931 -0.188 -2.821 1.00 73.45 H new ATOM 159 N PRO A 15 1.299 -2.219 -5.115 1.00 72.43 N ATOM 160 CA PRO A 15 0.608 -1.894 -6.365 1.00 41.22 C ATOM 161 C PRO A 15 0.130 -0.447 -6.438 1.00 72.01 C ATOM 162 O PRO A 15 0.082 0.128 -7.523 1.00 24.01 O ATOM 163 CB PRO A 15 -0.552 -2.882 -6.490 1.00 55.05 C ATOM 164 CG PRO A 15 -0.796 -3.362 -5.064 1.00 51.12 C ATOM 165 CD PRO A 15 0.572 -3.259 -4.394 1.00 15.34 C ATOM 0 HA PRO A 15 1.301 -1.987 -7.201 1.00 41.22 H new ATOM 0 HB2 PRO A 15 -1.439 -2.403 -6.905 1.00 55.05 H new ATOM 0 HB3 PRO A 15 -0.298 -3.711 -7.151 1.00 55.05 H new ATOM 0 HG2 PRO A 15 -1.535 -2.743 -4.556 1.00 51.12 H new ATOM 0 HG3 PRO A 15 -1.172 -4.385 -5.047 1.00 51.12 H new ATOM 0 HD2 PRO A 15 0.471 -3.004 -3.339 1.00 15.34 H new ATOM 0 HD3 PRO A 15 1.102 -4.210 -4.443 1.00 15.34 H new ATOM 173 N GLY A 16 -0.236 0.148 -5.299 1.00 23.13 N ATOM 174 CA GLY A 16 -0.679 1.534 -5.258 1.00 31.32 C ATOM 175 C GLY A 16 -2.185 1.760 -5.237 1.00 20.54 C ATOM 176 O GLY A 16 -2.585 2.925 -5.254 1.00 41.13 O ATOM 0 H GLY A 16 -0.232 -0.317 -4.391 1.00 23.13 H new ATOM 0 HA2 GLY A 16 -0.250 2.004 -4.373 1.00 31.32 H new ATOM 0 HA3 GLY A 16 -0.267 2.051 -6.125 1.00 31.32 H new ATOM 180 N GLY A 17 -3.029 0.731 -5.145 1.00 64.35 N ATOM 181 CA GLY A 17 -4.477 0.919 -5.119 1.00 51.13 C ATOM 182 C GLY A 17 -5.165 -0.189 -4.356 1.00 4.00 C ATOM 183 O GLY A 17 -5.092 -0.193 -3.127 1.00 65.31 O ATOM 0 H GLY A 17 -2.732 -0.243 -5.087 1.00 64.35 H new ATOM 0 HA2 GLY A 17 -4.712 1.879 -4.660 1.00 51.13 H new ATOM 0 HA3 GLY A 17 -4.859 0.952 -6.139 1.00 51.13 H new ATOM 187 N THR A 18 -5.759 -1.142 -5.075 1.00 23.10 N ATOM 188 CA THR A 18 -6.486 -2.283 -4.535 1.00 5.34 C ATOM 189 C THR A 18 -5.669 -2.977 -3.442 1.00 62.30 C ATOM 190 O THR A 18 -6.116 -3.096 -2.298 1.00 74.35 O ATOM 191 CB THR A 18 -6.905 -3.220 -5.691 1.00 22.10 C ATOM 192 OG1 THR A 18 -5.866 -3.415 -6.634 1.00 62.43 O ATOM 193 CG2 THR A 18 -8.062 -2.625 -6.498 1.00 34.23 C ATOM 0 H THR A 18 -5.744 -1.136 -6.095 1.00 23.10 H new ATOM 0 HA THR A 18 -7.403 -1.951 -4.048 1.00 5.34 H new ATOM 0 HB THR A 18 -7.177 -4.157 -5.205 1.00 22.10 H new ATOM 0 HG1 THR A 18 -6.177 -4.015 -7.344 1.00 62.43 H new ATOM 0 HG21 THR A 18 -8.333 -3.308 -7.303 1.00 34.23 H new ATOM 0 HG22 THR A 18 -8.922 -2.475 -5.845 1.00 34.23 H new ATOM 0 HG23 THR A 18 -7.756 -1.668 -6.921 1.00 34.23 H new ATOM 201 N GLY A 19 -4.428 -3.340 -3.770 1.00 30.13 N ATOM 202 CA GLY A 19 -3.499 -4.008 -2.881 1.00 1.13 C ATOM 203 C GLY A 19 -2.824 -3.065 -1.890 1.00 62.31 C ATOM 204 O GLY A 19 -1.760 -3.402 -1.355 1.00 41.13 O ATOM 0 H GLY A 19 -4.036 -3.167 -4.696 1.00 30.13 H new ATOM 0 HA2 GLY A 19 -4.030 -4.784 -2.329 1.00 1.13 H new ATOM 0 HA3 GLY A 19 -2.734 -4.507 -3.476 1.00 1.13 H new ATOM 208 N CYS A 20 -3.336 -1.846 -1.671 1.00 1.53 N ATOM 209 CA CYS A 20 -2.735 -0.940 -0.710 1.00 44.50 C ATOM 210 C CYS A 20 -3.564 -0.727 0.546 1.00 10.53 C ATOM 211 O CYS A 20 -4.544 0.010 0.541 1.00 30.20 O ATOM 212 CB CYS A 20 -2.304 0.395 -1.296 1.00 23.11 C ATOM 213 SG CYS A 20 -1.206 1.243 -0.125 1.00 60.01 S ATOM 0 H CYS A 20 -4.159 -1.476 -2.147 1.00 1.53 H new ATOM 0 HA CYS A 20 -1.829 -1.468 -0.413 1.00 44.50 H new ATOM 0 HB2 CYS A 20 -1.791 0.239 -2.245 1.00 23.11 H new ATOM 0 HB3 CYS A 20 -3.178 1.012 -1.504 1.00 23.11 H new ATOM 218 N ARG A 21 -3.118 -1.337 1.646 1.00 20.25 N ATOM 219 CA ARG A 21 -3.716 -1.216 2.973 1.00 44.14 C ATOM 220 C ARG A 21 -3.240 0.136 3.545 1.00 45.03 C ATOM 221 O ARG A 21 -2.431 0.175 4.473 1.00 54.22 O ATOM 222 CB ARG A 21 -3.325 -2.399 3.887 1.00 2.40 C ATOM 223 CG ARG A 21 -3.862 -3.787 3.480 1.00 53.24 C ATOM 224 CD ARG A 21 -5.380 -3.886 3.672 1.00 13.22 C ATOM 225 NE ARG A 21 -5.873 -5.280 3.755 1.00 10.42 N ATOM 226 CZ ARG A 21 -6.997 -5.644 4.397 1.00 12.12 C ATOM 227 NH1 ARG A 21 -7.869 -4.732 4.809 1.00 63.44 N ATOM 228 NH2 ARG A 21 -7.250 -6.924 4.635 1.00 15.44 N ATOM 0 H ARG A 21 -2.302 -1.949 1.635 1.00 20.25 H new ATOM 0 HA ARG A 21 -4.804 -1.247 2.913 1.00 44.14 H new ATOM 0 HB2 ARG A 21 -2.237 -2.453 3.930 1.00 2.40 H new ATOM 0 HB3 ARG A 21 -3.673 -2.180 4.896 1.00 2.40 H new ATOM 0 HG2 ARG A 21 -3.614 -3.982 2.437 1.00 53.24 H new ATOM 0 HG3 ARG A 21 -3.369 -4.557 4.074 1.00 53.24 H new ATOM 0 HD2 ARG A 21 -5.659 -3.355 4.582 1.00 13.22 H new ATOM 0 HD3 ARG A 21 -5.877 -3.381 2.844 1.00 13.22 H new ATOM 0 HE ARG A 21 -5.326 -6.009 3.297 1.00 10.42 H new ATOM 0 HH11 ARG A 21 -7.690 -3.742 4.640 1.00 63.44 H new ATOM 0 HH12 ARG A 21 -8.718 -5.021 5.295 1.00 63.44 H new ATOM 0 HH21 ARG A 21 -6.590 -7.640 4.331 1.00 15.44 H new ATOM 0 HH22 ARG A 21 -8.105 -7.193 5.123 1.00 15.44 H new ATOM 242 N CYS A 22 -3.536 1.223 2.838 1.00 4.22 N ATOM 243 CA CYS A 22 -3.244 2.630 3.148 1.00 42.14 C ATOM 244 C CYS A 22 -4.384 3.514 2.605 1.00 31.55 C ATOM 245 O CYS A 22 -4.435 4.701 2.922 1.00 64.35 O ATOM 246 CB CYS A 22 -1.944 3.184 2.519 1.00 4.13 C ATOM 247 SG CYS A 22 -0.313 2.420 2.820 1.00 74.33 S ATOM 0 H CYS A 22 -4.032 1.140 1.951 1.00 4.22 H new ATOM 0 HA CYS A 22 -3.135 2.658 4.232 1.00 42.14 H new ATOM 0 HB2 CYS A 22 -2.095 3.185 1.439 1.00 4.13 H new ATOM 0 HB3 CYS A 22 -1.864 4.225 2.831 1.00 4.13 H new ATOM 252 N THR A 23 -5.268 2.992 1.746 1.00 3.10 N ATOM 253 CA THR A 23 -6.365 3.747 1.160 1.00 22.52 C ATOM 254 C THR A 23 -7.349 4.252 2.217 1.00 65.43 C ATOM 255 O THR A 23 -7.841 5.367 2.069 1.00 14.44 O ATOM 256 CB THR A 23 -7.077 2.864 0.111 1.00 22.02 C ATOM 257 OG1 THR A 23 -7.334 1.588 0.666 1.00 63.34 O ATOM 258 CG2 THR A 23 -6.210 2.655 -1.137 1.00 35.24 C ATOM 0 H THR A 23 -5.235 2.020 1.439 1.00 3.10 H new ATOM 0 HA THR A 23 -5.957 4.634 0.676 1.00 22.52 H new ATOM 0 HB THR A 23 -7.999 3.373 -0.170 1.00 22.02 H new ATOM 0 HG1 THR A 23 -7.787 1.028 0.002 1.00 63.34 H new ATOM 0 HG21 THR A 23 -6.745 2.029 -1.851 1.00 35.24 H new ATOM 0 HG22 THR A 23 -5.991 3.620 -1.593 1.00 35.24 H new ATOM 0 HG23 THR A 23 -5.277 2.167 -0.854 1.00 35.24 H new ATOM 266 N SER A 24 -7.587 3.492 3.292 1.00 62.12 N ATOM 267 CA SER A 24 -8.515 3.758 4.399 1.00 3.13 C ATOM 268 C SER A 24 -9.993 3.742 3.960 1.00 25.02 C ATOM 269 O SER A 24 -10.852 3.371 4.758 1.00 24.35 O ATOM 270 CB SER A 24 -8.112 4.980 5.229 1.00 3.15 C ATOM 271 OG SER A 24 -6.909 4.716 5.945 1.00 0.53 O ATOM 0 H SER A 24 -7.098 2.606 3.421 1.00 62.12 H new ATOM 0 HA SER A 24 -8.427 2.917 5.087 1.00 3.13 H new ATOM 0 HB2 SER A 24 -7.973 5.842 4.576 1.00 3.15 H new ATOM 0 HB3 SER A 24 -8.910 5.234 5.927 1.00 3.15 H new ATOM 0 HG SER A 24 -6.661 5.505 6.470 1.00 0.53 H new ATOM 277 N ALA A 25 -10.284 4.043 2.694 1.00 33.31 N ATOM 278 CA ALA A 25 -11.609 4.032 2.104 1.00 10.20 C ATOM 279 C ALA A 25 -12.092 2.579 2.023 1.00 74.11 C ATOM 280 O ALA A 25 -11.316 1.638 2.221 1.00 43.51 O ATOM 281 CB ALA A 25 -11.509 4.607 0.686 1.00 11.12 C ATOM 0 H ALA A 25 -9.562 4.313 2.026 1.00 33.31 H new ATOM 0 HA ALA A 25 -12.303 4.623 2.701 1.00 10.20 H new ATOM 0 HB1 ALA A 25 -12.496 4.608 0.223 1.00 11.12 H new ATOM 0 HB2 ALA A 25 -11.129 5.628 0.733 1.00 11.12 H new ATOM 0 HB3 ALA A 25 -10.830 3.995 0.092 1.00 11.12 H new ATOM 287 N ARG A 26 -13.368 2.364 1.725 1.00 32.34 N ATOM 288 CA ARG A 26 -13.971 1.047 1.586 1.00 1.21 C ATOM 289 C ARG A 26 -14.903 1.164 0.405 1.00 1.13 C ATOM 290 O ARG A 26 -14.649 0.446 -0.588 1.00 11.44 O ATOM 291 CB ARG A 26 -14.679 0.575 2.870 1.00 15.14 C ATOM 292 CG ARG A 26 -13.792 0.289 4.101 1.00 51.41 C ATOM 293 CD ARG A 26 -12.979 -1.015 4.063 1.00 12.02 C ATOM 294 NE ARG A 26 -11.858 -0.958 3.113 1.00 11.21 N ATOM 295 CZ ARG A 26 -11.017 -1.952 2.810 1.00 75.51 C ATOM 296 NH1 ARG A 26 -11.001 -3.074 3.522 1.00 74.03 N ATOM 297 NH2 ARG A 26 -10.182 -1.822 1.787 1.00 53.25 N ATOM 0 H ARG A 26 -14.030 3.125 1.569 1.00 32.34 H new ATOM 0 HA ARG A 26 -13.217 0.278 1.419 1.00 1.21 H new ATOM 0 HB2 ARG A 26 -15.411 1.332 3.150 1.00 15.14 H new ATOM 0 HB3 ARG A 26 -15.234 -0.333 2.635 1.00 15.14 H new ATOM 0 HG2 ARG A 26 -13.099 1.121 4.225 1.00 51.41 H new ATOM 0 HG3 ARG A 26 -14.429 0.270 4.985 1.00 51.41 H new ATOM 0 HD2 ARG A 26 -12.594 -1.227 5.060 1.00 12.02 H new ATOM 0 HD3 ARG A 26 -13.637 -1.841 3.793 1.00 12.02 H new ATOM 0 HE ARG A 26 -11.707 -0.069 2.636 1.00 11.21 H new ATOM 0 HH11 ARG A 26 -11.636 -3.186 4.312 1.00 74.03 H new ATOM 0 HH12 ARG A 26 -10.353 -3.823 3.278 1.00 74.03 H new ATOM 0 HH21 ARG A 26 -10.183 -0.965 1.234 1.00 53.25 H new ATOM 0 HH22 ARG A 26 -9.539 -2.579 1.554 1.00 53.25 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 1.091 1.037 0.051 1.00 15.24 ZN HETATM 313 ZN ZN A 120 1.987 2.730 2.219 1.00 60.11 ZN