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 -72:sc= 0.148 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.960 8.505 -8.700 1.00 32.21 N ATOM 2 CA GLY A 1 1.436 7.136 -8.581 1.00 22.01 C ATOM 3 C GLY A 1 1.044 6.831 -7.142 1.00 64.31 C ATOM 4 O GLY A 1 -0.061 7.165 -6.724 1.00 35.23 O ATOM 0 H1 GLY A 1 2.221 8.692 -9.689 1.00 32.21 H new ATOM 0 H2 GLY A 1 1.231 9.183 -8.400 1.00 32.21 H new ATOM 0 H3 GLY A 1 2.799 8.609 -8.095 1.00 32.21 H new ATOM 0 HA2 GLY A 1 0.570 7.015 -9.232 1.00 22.01 H new ATOM 0 HA3 GLY A 1 2.189 6.423 -8.917 1.00 22.01 H new ATOM 8 N SER A 2 1.901 6.142 -6.385 1.00 31.44 N ATOM 9 CA SER A 2 1.681 5.794 -4.985 1.00 14.02 C ATOM 10 C SER A 2 3.041 5.404 -4.408 1.00 0.22 C ATOM 11 O SER A 2 3.431 4.238 -4.486 1.00 72.22 O ATOM 12 CB SER A 2 0.635 4.666 -4.856 1.00 52.24 C ATOM 13 OG SER A 2 0.432 4.251 -3.510 1.00 12.34 O ATOM 0 H SER A 2 2.793 5.802 -6.743 1.00 31.44 H new ATOM 0 HA SER A 2 1.272 6.635 -4.425 1.00 14.02 H new ATOM 0 HB2 SER A 2 -0.313 5.007 -5.273 1.00 52.24 H new ATOM 0 HB3 SER A 2 0.955 3.810 -5.450 1.00 52.24 H new ATOM 0 HG SER A 2 1.215 3.750 -3.201 1.00 12.34 H new ATOM 19 N GLY A 3 3.797 6.364 -3.873 1.00 64.55 N ATOM 20 CA GLY A 3 5.105 6.121 -3.278 1.00 55.40 C ATOM 21 C GLY A 3 4.920 5.304 -2.015 1.00 21.32 C ATOM 22 O GLY A 3 4.514 5.838 -0.982 1.00 10.40 O ATOM 0 H GLY A 3 3.512 7.343 -3.842 1.00 64.55 H new ATOM 0 HA2 GLY A 3 5.747 5.590 -3.981 1.00 55.40 H new ATOM 0 HA3 GLY A 3 5.597 7.066 -3.048 1.00 55.40 H new ATOM 26 N CYS A 4 5.145 3.997 -2.103 1.00 43.44 N ATOM 27 CA CYS A 4 5.016 3.050 -1.017 1.00 10.35 C ATOM 28 C CYS A 4 6.335 2.308 -0.842 1.00 65.14 C ATOM 29 O CYS A 4 6.894 1.836 -1.835 1.00 3.40 O ATOM 30 CB CYS A 4 3.905 2.049 -1.355 1.00 53.11 C ATOM 31 SG CYS A 4 2.147 2.502 -1.119 1.00 10.32 S ATOM 0 H CYS A 4 5.435 3.556 -2.976 1.00 43.44 H new ATOM 0 HA CYS A 4 4.768 3.573 -0.094 1.00 10.35 H new ATOM 0 HB2 CYS A 4 4.029 1.772 -2.402 1.00 53.11 H new ATOM 0 HB3 CYS A 4 4.089 1.152 -0.764 1.00 53.11 H new ATOM 36 N ASP A 5 6.785 2.152 0.400 1.00 21.45 N ATOM 37 CA ASP A 5 8.022 1.451 0.739 1.00 20.23 C ATOM 38 C ASP A 5 7.726 0.213 1.586 1.00 55.51 C ATOM 39 O ASP A 5 6.571 -0.026 1.940 1.00 1.33 O ATOM 40 CB ASP A 5 9.020 2.393 1.419 1.00 64.22 C ATOM 41 CG ASP A 5 10.405 2.017 0.920 1.00 22.41 C ATOM 42 OD1 ASP A 5 10.823 2.583 -0.116 1.00 53.15 O ATOM 43 OD2 ASP A 5 10.994 1.063 1.464 1.00 23.32 O ATOM 0 H ASP A 5 6.291 2.516 1.215 1.00 21.45 H new ATOM 0 HA ASP A 5 8.490 1.108 -0.184 1.00 20.23 H new ATOM 0 HB2 ASP A 5 8.793 3.432 1.179 1.00 64.22 H new ATOM 0 HB3 ASP A 5 8.962 2.297 2.503 1.00 64.22 H new ATOM 48 N ASP A 6 8.739 -0.572 1.940 1.00 15.14 N ATOM 49 CA ASP A 6 8.548 -1.791 2.726 1.00 62.12 C ATOM 50 C ASP A 6 8.059 -1.541 4.152 1.00 71.13 C ATOM 51 O ASP A 6 7.375 -2.385 4.727 1.00 2.20 O ATOM 52 CB ASP A 6 9.806 -2.660 2.721 1.00 61.40 C ATOM 53 CG ASP A 6 9.432 -4.104 2.416 1.00 42.22 C ATOM 54 OD1 ASP A 6 8.437 -4.631 2.961 1.00 34.41 O ATOM 55 OD2 ASP A 6 10.070 -4.712 1.531 1.00 14.24 O ATOM 0 H ASP A 6 9.711 -0.385 1.693 1.00 15.14 H new ATOM 0 HA ASP A 6 7.745 -2.334 2.228 1.00 62.12 H new ATOM 0 HB2 ASP A 6 10.511 -2.292 1.976 1.00 61.40 H new ATOM 0 HB3 ASP A 6 10.305 -2.600 3.688 1.00 61.40 H new ATOM 60 N LYS A 7 8.334 -0.375 4.740 1.00 24.41 N ATOM 61 CA LYS A 7 7.853 -0.068 6.094 1.00 32.01 C ATOM 62 C LYS A 7 6.408 0.459 6.044 1.00 71.40 C ATOM 63 O LYS A 7 5.843 0.818 7.076 1.00 62.52 O ATOM 64 CB LYS A 7 8.741 0.996 6.766 1.00 73.23 C ATOM 65 CG LYS A 7 10.251 0.709 6.740 1.00 62.22 C ATOM 66 CD LYS A 7 10.988 1.142 8.018 1.00 4.32 C ATOM 67 CE LYS A 7 10.767 0.094 9.118 1.00 1.21 C ATOM 68 NZ LYS A 7 11.564 0.344 10.335 1.00 52.24 N ATOM 0 H LYS A 7 8.882 0.368 4.307 1.00 24.41 H new ATOM 0 HA LYS A 7 7.892 -0.990 6.673 1.00 32.01 H new ATOM 0 HB2 LYS A 7 8.562 1.954 6.278 1.00 73.23 H new ATOM 0 HB3 LYS A 7 8.427 1.103 7.804 1.00 73.23 H new ATOM 0 HG2 LYS A 7 10.406 -0.359 6.587 1.00 62.22 H new ATOM 0 HG3 LYS A 7 10.694 1.221 5.886 1.00 62.22 H new ATOM 0 HD2 LYS A 7 12.053 1.253 7.816 1.00 4.32 H new ATOM 0 HD3 LYS A 7 10.623 2.114 8.349 1.00 4.32 H new ATOM 0 HE2 LYS A 7 9.710 0.074 9.383 1.00 1.21 H new ATOM 0 HE3 LYS A 7 11.016 -0.892 8.726 1.00 1.21 H new ATOM 0 HZ1 LYS A 7 11.368 -0.398 11.037 1.00 52.24 H new ATOM 0 HZ2 LYS A 7 12.576 0.336 10.095 1.00 52.24 H new ATOM 0 HZ3 LYS A 7 11.310 1.271 10.732 1.00 52.24 H new ATOM 82 N CYS A 8 5.778 0.490 4.864 1.00 63.53 N ATOM 83 CA CYS A 8 4.443 1.026 4.642 1.00 53.31 C ATOM 84 C CYS A 8 3.264 0.067 4.576 1.00 74.21 C ATOM 85 O CYS A 8 2.145 0.507 4.256 1.00 31.32 O ATOM 86 CB CYS A 8 4.523 1.793 3.327 1.00 55.52 C ATOM 87 SG CYS A 8 3.802 1.048 1.837 1.00 14.41 S ATOM 0 H CYS A 8 6.205 0.128 4.011 1.00 63.53 H new ATOM 0 HA CYS A 8 4.213 1.611 5.532 1.00 53.31 H new ATOM 0 HB2 CYS A 8 4.043 2.760 3.479 1.00 55.52 H new ATOM 0 HB3 CYS A 8 5.576 1.989 3.122 1.00 55.52 H new ATOM 92 N GLY A 9 3.458 -1.228 4.762 1.00 43.10 N ATOM 93 CA GLY A 9 2.366 -2.159 4.687 1.00 65.12 C ATOM 94 C GLY A 9 2.066 -2.462 3.227 1.00 41.42 C ATOM 95 O GLY A 9 0.894 -2.475 2.834 1.00 64.42 O ATOM 0 H GLY A 9 4.364 -1.650 4.965 1.00 43.10 H new ATOM 0 HA2 GLY A 9 2.619 -3.077 5.217 1.00 65.12 H new ATOM 0 HA3 GLY A 9 1.484 -1.743 5.173 1.00 65.12 H new ATOM 99 N CYS A 10 3.089 -2.456 2.362 1.00 74.44 N ATOM 100 CA CYS A 10 2.946 -2.829 0.982 1.00 22.51 C ATOM 101 C CYS A 10 4.176 -3.601 0.493 1.00 41.05 C ATOM 102 O CYS A 10 5.295 -3.323 0.922 1.00 15.33 O ATOM 103 CB CYS A 10 2.801 -1.667 0.024 1.00 33.45 C ATOM 104 SG CYS A 10 1.402 -0.552 0.098 1.00 52.32 S ATOM 0 H CYS A 10 4.039 -2.187 2.620 1.00 74.44 H new ATOM 0 HA CYS A 10 2.032 -3.423 0.973 1.00 22.51 H new ATOM 0 HB2 CYS A 10 3.697 -1.056 0.132 1.00 33.45 H new ATOM 0 HB3 CYS A 10 2.819 -2.084 -0.983 1.00 33.45 H new ATOM 109 N ALA A 11 3.971 -4.492 -0.479 1.00 54.21 N ATOM 110 CA ALA A 11 5.042 -5.269 -1.085 1.00 65.44 C ATOM 111 C ALA A 11 5.931 -4.334 -1.917 1.00 1.20 C ATOM 112 O ALA A 11 5.583 -3.167 -2.145 1.00 54.20 O ATOM 113 CB ALA A 11 4.459 -6.366 -1.976 1.00 24.35 C ATOM 0 H ALA A 11 3.049 -4.692 -0.867 1.00 54.21 H new ATOM 0 HA ALA A 11 5.637 -5.739 -0.302 1.00 65.44 H new ATOM 0 HB1 ALA A 11 5.270 -6.940 -2.424 1.00 24.35 H new ATOM 0 HB2 ALA A 11 3.834 -7.028 -1.377 1.00 24.35 H new ATOM 0 HB3 ALA A 11 3.857 -5.913 -2.764 1.00 24.35 H new ATOM 119 N VAL A 12 7.061 -4.847 -2.389 1.00 33.41 N ATOM 120 CA VAL A 12 8.037 -4.130 -3.191 1.00 2.14 C ATOM 121 C VAL A 12 8.311 -5.006 -4.424 1.00 11.24 C ATOM 122 O VAL A 12 8.845 -6.098 -4.238 1.00 41.34 O ATOM 123 CB VAL A 12 9.286 -3.852 -2.325 1.00 52.03 C ATOM 124 CG1 VAL A 12 10.467 -3.348 -3.157 1.00 34.44 C ATOM 125 CG2 VAL A 12 8.971 -2.800 -1.242 1.00 25.13 C ATOM 0 H VAL A 12 7.331 -5.815 -2.214 1.00 33.41 H new ATOM 0 HA VAL A 12 7.690 -3.155 -3.534 1.00 2.14 H new ATOM 0 HB VAL A 12 9.561 -4.802 -1.866 1.00 52.03 H new ATOM 0 HG11 VAL A 12 11.321 -3.167 -2.504 1.00 34.44 H new ATOM 0 HG12 VAL A 12 10.733 -4.097 -3.903 1.00 34.44 H new ATOM 0 HG13 VAL A 12 10.190 -2.420 -3.658 1.00 34.44 H new ATOM 0 HG21 VAL A 12 9.862 -2.617 -0.642 1.00 25.13 H new ATOM 0 HG22 VAL A 12 8.657 -1.871 -1.718 1.00 25.13 H new ATOM 0 HG23 VAL A 12 8.171 -3.167 -0.600 1.00 25.13 H new ATOM 135 N PRO A 13 7.899 -4.611 -5.645 1.00 54.31 N ATOM 136 CA PRO A 13 7.165 -3.387 -5.957 1.00 65.13 C ATOM 137 C PRO A 13 5.717 -3.504 -5.446 1.00 63.00 C ATOM 138 O PRO A 13 5.251 -4.582 -5.064 1.00 0.44 O ATOM 139 CB PRO A 13 7.240 -3.260 -7.481 1.00 20.42 C ATOM 140 CG PRO A 13 7.265 -4.713 -7.949 1.00 10.40 C ATOM 141 CD PRO A 13 8.058 -5.419 -6.848 1.00 60.42 C ATOM 0 HA PRO A 13 7.580 -2.501 -5.477 1.00 65.13 H new ATOM 0 HB2 PRO A 13 6.382 -2.722 -7.883 1.00 20.42 H new ATOM 0 HB3 PRO A 13 8.132 -2.719 -7.797 1.00 20.42 H new ATOM 0 HG2 PRO A 13 6.259 -5.122 -8.047 1.00 10.40 H new ATOM 0 HG3 PRO A 13 7.747 -4.815 -8.921 1.00 10.40 H new ATOM 0 HD2 PRO A 13 7.685 -6.431 -6.689 1.00 60.42 H new ATOM 0 HD3 PRO A 13 9.110 -5.506 -7.121 1.00 60.42 H new ATOM 149 N CYS A 14 4.979 -2.394 -5.406 1.00 13.04 N ATOM 150 CA CYS A 14 3.602 -2.404 -4.927 1.00 11.13 C ATOM 151 C CYS A 14 2.640 -2.809 -6.056 1.00 55.14 C ATOM 152 O CYS A 14 2.562 -2.074 -7.039 1.00 24.53 O ATOM 153 CB CYS A 14 3.236 -1.007 -4.406 1.00 0.22 C ATOM 154 SG CYS A 14 1.853 -0.962 -3.223 1.00 25.40 S ATOM 0 H CYS A 14 5.315 -1.477 -5.701 1.00 13.04 H new ATOM 0 HA CYS A 14 3.512 -3.132 -4.121 1.00 11.13 H new ATOM 0 HB2 CYS A 14 4.115 -0.572 -3.930 1.00 0.22 H new ATOM 0 HB3 CYS A 14 2.987 -0.373 -5.257 1.00 0.22 H new ATOM 159 N PRO A 15 1.855 -3.900 -5.954 1.00 45.02 N ATOM 160 CA PRO A 15 0.914 -4.279 -7.012 1.00 23.13 C ATOM 161 C PRO A 15 -0.195 -3.233 -7.144 1.00 33.14 C ATOM 162 O PRO A 15 -0.766 -3.046 -8.219 1.00 3.54 O ATOM 163 CB PRO A 15 0.301 -5.617 -6.581 1.00 3.31 C ATOM 164 CG PRO A 15 0.501 -5.628 -5.070 1.00 61.01 C ATOM 165 CD PRO A 15 1.816 -4.872 -4.877 1.00 34.25 C ATOM 0 HA PRO A 15 1.421 -4.352 -7.974 1.00 23.13 H new ATOM 0 HB2 PRO A 15 -0.754 -5.680 -6.847 1.00 3.31 H new ATOM 0 HB3 PRO A 15 0.801 -6.460 -7.058 1.00 3.31 H new ATOM 0 HG2 PRO A 15 -0.323 -5.137 -4.553 1.00 61.01 H new ATOM 0 HG3 PRO A 15 0.562 -6.644 -4.681 1.00 61.01 H new ATOM 0 HD2 PRO A 15 1.850 -4.383 -3.903 1.00 34.25 H new ATOM 0 HD3 PRO A 15 2.670 -5.548 -4.925 1.00 34.25 H new ATOM 173 N GLY A 16 -0.536 -2.564 -6.039 1.00 64.51 N ATOM 174 CA GLY A 16 -1.567 -1.548 -5.999 1.00 52.42 C ATOM 175 C GLY A 16 -2.964 -2.119 -5.775 1.00 44.41 C ATOM 176 O GLY A 16 -3.783 -1.403 -5.202 1.00 30.42 O ATOM 0 H GLY A 16 -0.089 -2.723 -5.136 1.00 64.51 H new ATOM 0 HA2 GLY A 16 -1.339 -0.839 -5.203 1.00 52.42 H new ATOM 0 HA3 GLY A 16 -1.555 -0.990 -6.935 1.00 52.42 H new ATOM 180 N GLY A 17 -3.195 -3.383 -6.135 1.00 74.24 N ATOM 181 CA GLY A 17 -4.462 -4.082 -5.977 1.00 41.34 C ATOM 182 C GLY A 17 -4.720 -4.424 -4.512 1.00 11.34 C ATOM 183 O GLY A 17 -4.300 -3.694 -3.603 1.00 12.22 O ATOM 0 H GLY A 17 -2.474 -3.966 -6.560 1.00 74.24 H new ATOM 0 HA2 GLY A 17 -5.273 -3.462 -6.357 1.00 41.34 H new ATOM 0 HA3 GLY A 17 -4.454 -4.996 -6.571 1.00 41.34 H new ATOM 187 N THR A 18 -5.390 -5.545 -4.250 1.00 23.54 N ATOM 188 CA THR A 18 -5.725 -6.011 -2.905 1.00 2.32 C ATOM 189 C THR A 18 -4.535 -6.006 -1.933 1.00 23.10 C ATOM 190 O THR A 18 -4.733 -5.836 -0.728 1.00 40.33 O ATOM 191 CB THR A 18 -6.384 -7.397 -2.981 1.00 22.20 C ATOM 192 OG1 THR A 18 -5.673 -8.281 -3.831 1.00 3.41 O ATOM 193 CG2 THR A 18 -7.805 -7.312 -3.541 1.00 43.34 C ATOM 0 H THR A 18 -5.723 -6.169 -4.985 1.00 23.54 H new ATOM 0 HA THR A 18 -6.434 -5.295 -2.490 1.00 2.32 H new ATOM 0 HB THR A 18 -6.386 -7.770 -1.957 1.00 22.20 H new ATOM 0 HG1 THR A 18 -6.124 -9.151 -3.850 1.00 3.41 H new ATOM 0 HG21 THR A 18 -8.241 -8.310 -3.581 1.00 43.34 H new ATOM 0 HG22 THR A 18 -8.412 -6.676 -2.897 1.00 43.34 H new ATOM 0 HG23 THR A 18 -7.776 -6.889 -4.545 1.00 43.34 H new ATOM 201 N GLY A 19 -3.297 -6.142 -2.412 1.00 74.52 N ATOM 202 CA GLY A 19 -2.111 -6.137 -1.574 1.00 63.14 C ATOM 203 C GLY A 19 -1.769 -4.744 -1.035 1.00 50.10 C ATOM 204 O GLY A 19 -1.000 -4.625 -0.081 1.00 13.55 O ATOM 0 H GLY A 19 -3.095 -6.260 -3.405 1.00 74.52 H new ATOM 0 HA2 GLY A 19 -2.261 -6.819 -0.737 1.00 63.14 H new ATOM 0 HA3 GLY A 19 -1.265 -6.517 -2.147 1.00 63.14 H new ATOM 208 N CYS A 20 -2.255 -3.647 -1.635 1.00 42.14 N ATOM 209 CA CYS A 20 -1.928 -2.310 -1.137 1.00 34.42 C ATOM 210 C CYS A 20 -2.867 -1.983 0.025 1.00 2.24 C ATOM 211 O CYS A 20 -3.781 -1.176 -0.130 1.00 30.33 O ATOM 212 CB CYS A 20 -1.989 -1.238 -2.229 1.00 42.50 C ATOM 213 SG CYS A 20 -1.293 0.354 -1.675 1.00 52.12 S ATOM 0 H CYS A 20 -2.866 -3.661 -2.452 1.00 42.14 H new ATOM 0 HA CYS A 20 -0.894 -2.310 -0.791 1.00 34.42 H new ATOM 0 HB2 CYS A 20 -1.443 -1.585 -3.107 1.00 42.50 H new ATOM 0 HB3 CYS A 20 -3.025 -1.092 -2.535 1.00 42.50 H new ATOM 218 N ARG A 21 -2.591 -2.509 1.218 1.00 61.42 N ATOM 219 CA ARG A 21 -3.472 -2.279 2.386 1.00 24.44 C ATOM 220 C ARG A 21 -3.431 -0.873 3.015 1.00 33.33 C ATOM 221 O ARG A 21 -3.750 -0.701 4.187 1.00 72.41 O ATOM 222 CB ARG A 21 -3.394 -3.465 3.372 1.00 1.33 C ATOM 223 CG ARG A 21 -2.047 -3.827 4.023 1.00 50.12 C ATOM 224 CD ARG A 21 -1.719 -3.042 5.297 1.00 41.14 C ATOM 225 NE ARG A 21 -1.016 -1.775 5.042 1.00 52.05 N ATOM 226 CZ ARG A 21 -1.136 -0.674 5.800 1.00 71.34 C ATOM 227 NH1 ARG A 21 -2.006 -0.626 6.798 1.00 44.31 N ATOM 228 NH2 ARG A 21 -0.400 0.404 5.555 1.00 63.45 N ATOM 0 H ARG A 21 -1.777 -3.092 1.411 1.00 61.42 H new ATOM 0 HA ARG A 21 -4.489 -2.263 1.995 1.00 24.44 H new ATOM 0 HB2 ARG A 21 -4.102 -3.267 4.177 1.00 1.33 H new ATOM 0 HB3 ARG A 21 -3.750 -4.351 2.845 1.00 1.33 H new ATOM 0 HG2 ARG A 21 -2.047 -4.891 4.259 1.00 50.12 H new ATOM 0 HG3 ARG A 21 -1.252 -3.662 3.296 1.00 50.12 H new ATOM 0 HD2 ARG A 21 -2.644 -2.833 5.834 1.00 41.14 H new ATOM 0 HD3 ARG A 21 -1.106 -3.664 5.949 1.00 41.14 H new ATOM 0 HE ARG A 21 -0.395 -1.730 4.234 1.00 52.05 H new ATOM 0 HH11 ARG A 21 -2.596 -1.433 6.999 1.00 44.31 H new ATOM 0 HH12 ARG A 21 -2.085 0.218 7.365 1.00 44.31 H new ATOM 0 HH21 ARG A 21 0.266 0.402 4.783 1.00 63.45 H new ATOM 0 HH22 ARG A 21 -0.501 1.234 6.139 1.00 63.45 H new ATOM 242 N CYS A 22 -2.973 0.131 2.262 1.00 52.35 N ATOM 243 CA CYS A 22 -2.856 1.527 2.687 1.00 15.11 C ATOM 244 C CYS A 22 -4.081 2.390 2.403 1.00 52.04 C ATOM 245 O CYS A 22 -4.146 3.505 2.927 1.00 65.00 O ATOM 246 CB CYS A 22 -1.755 2.200 1.886 1.00 42.34 C ATOM 247 SG CYS A 22 -0.092 1.597 2.185 1.00 30.20 S ATOM 0 H CYS A 22 -2.661 -0.013 1.302 1.00 52.35 H new ATOM 0 HA CYS A 22 -2.687 1.468 3.762 1.00 15.11 H new ATOM 0 HB2 CYS A 22 -1.979 2.082 0.826 1.00 42.34 H new ATOM 0 HB3 CYS A 22 -1.778 3.269 2.099 1.00 42.34 H new ATOM 252 N THR A 23 -4.975 1.983 1.500 1.00 52.45 N ATOM 253 CA THR A 23 -6.141 2.821 1.246 1.00 24.24 C ATOM 254 C THR A 23 -7.021 2.839 2.510 1.00 4.30 C ATOM 255 O THR A 23 -6.772 2.084 3.458 1.00 73.11 O ATOM 256 CB THR A 23 -6.819 2.414 -0.065 1.00 55.21 C ATOM 257 OG1 THR A 23 -7.770 3.392 -0.398 1.00 20.54 O ATOM 258 CG2 THR A 23 -7.450 1.028 -0.039 1.00 52.54 C ATOM 0 H THR A 23 -4.919 1.121 0.957 1.00 52.45 H new ATOM 0 HA THR A 23 -5.871 3.863 1.072 1.00 24.24 H new ATOM 0 HB THR A 23 -6.042 2.351 -0.827 1.00 55.21 H new ATOM 0 HG1 THR A 23 -8.212 3.146 -1.237 1.00 20.54 H new ATOM 0 HG21 THR A 23 -7.908 0.819 -1.006 1.00 52.54 H new ATOM 0 HG22 THR A 23 -6.682 0.282 0.168 1.00 52.54 H new ATOM 0 HG23 THR A 23 -8.212 0.990 0.739 1.00 52.54 H new ATOM 266 N SER A 24 -8.008 3.725 2.557 1.00 11.44 N ATOM 267 CA SER A 24 -8.911 3.890 3.681 1.00 52.01 C ATOM 268 C SER A 24 -10.303 3.424 3.279 1.00 40.32 C ATOM 269 O SER A 24 -10.970 4.076 2.473 1.00 64.23 O ATOM 270 CB SER A 24 -8.838 5.335 4.201 1.00 41.24 C ATOM 271 OG SER A 24 -8.721 6.294 3.159 1.00 12.24 O ATOM 0 H SER A 24 -8.205 4.366 1.789 1.00 11.44 H new ATOM 0 HA SER A 24 -8.616 3.264 4.524 1.00 52.01 H new ATOM 0 HB2 SER A 24 -9.732 5.550 4.787 1.00 41.24 H new ATOM 0 HB3 SER A 24 -7.985 5.431 4.873 1.00 41.24 H new ATOM 0 HG SER A 24 -8.680 7.194 3.545 1.00 12.24 H new ATOM 277 N ALA A 25 -10.689 2.237 3.757 1.00 25.20 N ATOM 278 CA ALA A 25 -12.001 1.665 3.490 1.00 45.31 C ATOM 279 C ALA A 25 -13.010 2.616 4.134 1.00 14.10 C ATOM 280 O ALA A 25 -12.801 3.031 5.280 1.00 33.43 O ATOM 281 CB ALA A 25 -12.085 0.260 4.091 1.00 0.43 C ATOM 0 H ALA A 25 -10.095 1.649 4.341 1.00 25.20 H new ATOM 0 HA ALA A 25 -12.200 1.561 2.423 1.00 45.31 H new ATOM 0 HB1 ALA A 25 -13.069 -0.164 3.889 1.00 0.43 H new ATOM 0 HB2 ALA A 25 -11.318 -0.373 3.645 1.00 0.43 H new ATOM 0 HB3 ALA A 25 -11.928 0.315 5.168 1.00 0.43 H new ATOM 287 N ARG A 26 -14.048 3.016 3.404 1.00 2.15 N ATOM 288 CA ARG A 26 -15.069 3.931 3.887 1.00 61.01 C ATOM 289 C ARG A 26 -16.368 3.644 3.173 1.00 20.31 C ATOM 290 O ARG A 26 -17.378 4.240 3.605 1.00 42.40 O ATOM 291 CB ARG A 26 -14.629 5.388 3.653 1.00 13.44 C ATOM 292 CG ARG A 26 -14.366 5.716 2.175 1.00 24.44 C ATOM 293 CD ARG A 26 -14.325 7.228 1.984 1.00 75.12 C ATOM 294 NE ARG A 26 -13.981 7.558 0.598 1.00 30.41 N ATOM 295 CZ ARG A 26 -14.518 8.512 -0.160 1.00 2.15 C ATOM 296 NH1 ARG A 26 -15.568 9.211 0.249 1.00 60.13 N ATOM 297 NH2 ARG A 26 -13.995 8.767 -1.349 1.00 1.13 N ATOM 0 H ARG A 26 -14.202 2.706 2.445 1.00 2.15 H new ATOM 0 HA ARG A 26 -15.212 3.789 4.958 1.00 61.01 H new ATOM 0 HB2 ARG A 26 -15.399 6.058 4.035 1.00 13.44 H new ATOM 0 HB3 ARG A 26 -13.723 5.583 4.228 1.00 13.44 H new ATOM 0 HG2 ARG A 26 -13.422 5.274 1.857 1.00 24.44 H new ATOM 0 HG3 ARG A 26 -15.148 5.282 1.551 1.00 24.44 H new ATOM 0 HD2 ARG A 26 -15.293 7.660 2.238 1.00 75.12 H new ATOM 0 HD3 ARG A 26 -13.593 7.667 2.662 1.00 75.12 H new ATOM 0 HE ARG A 26 -13.249 6.994 0.166 1.00 30.41 H new ATOM 0 HH11 ARG A 26 -15.982 9.023 1.162 1.00 60.13 H new ATOM 0 HH12 ARG A 26 -15.962 9.937 -0.349 1.00 60.13 H new ATOM 0 HH21 ARG A 26 -13.189 8.235 -1.676 1.00 1.13 H new ATOM 0 HH22 ARG A 26 -14.398 9.496 -1.938 1.00 1.13 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.965 0.862 -1.887 1.00 4.31 ZN HETATM 313 ZN ZN A 120 1.722 1.760 0.871 1.00 42.43 ZN