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+ 143:sc= 0.0778 (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 40:sc= 0.0728 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 5.350 -7.324 8.095 1.00 2.34 N ATOM 2 CA GLY A 1 5.987 -6.004 8.017 1.00 10.13 C ATOM 3 C GLY A 1 5.232 -4.994 8.861 1.00 73.30 C ATOM 4 O GLY A 1 4.027 -5.143 9.059 1.00 52.33 O ATOM 0 H1 GLY A 1 5.406 -7.792 7.168 1.00 2.34 H new ATOM 0 H2 GLY A 1 5.839 -7.904 8.806 1.00 2.34 H new ATOM 0 H3 GLY A 1 4.352 -7.212 8.367 1.00 2.34 H new ATOM 0 HA2 GLY A 1 7.020 -6.072 8.359 1.00 10.13 H new ATOM 0 HA3 GLY A 1 6.016 -5.669 6.980 1.00 10.13 H new ATOM 8 N SER A 2 5.941 -3.984 9.364 1.00 12.02 N ATOM 9 CA SER A 2 5.431 -2.915 10.206 1.00 15.20 C ATOM 10 C SER A 2 4.447 -2.020 9.449 1.00 14.42 C ATOM 11 O SER A 2 3.253 -2.323 9.441 1.00 73.30 O ATOM 12 CB SER A 2 6.621 -2.153 10.799 1.00 43.23 C ATOM 13 OG SER A 2 7.327 -3.003 11.686 1.00 41.00 O ATOM 0 H SER A 2 6.940 -3.889 9.182 1.00 12.02 H new ATOM 0 HA SER A 2 4.850 -3.330 11.030 1.00 15.20 H new ATOM 0 HB2 SER A 2 7.282 -1.811 10.002 1.00 43.23 H new ATOM 0 HB3 SER A 2 6.272 -1.266 11.328 1.00 43.23 H new ATOM 0 HG SER A 2 8.090 -2.519 12.066 1.00 41.00 H new ATOM 19 N GLY A 3 4.915 -0.946 8.811 1.00 0.03 N ATOM 20 CA GLY A 3 4.038 -0.051 8.082 1.00 32.25 C ATOM 21 C GLY A 3 3.777 -0.614 6.698 1.00 14.44 C ATOM 22 O GLY A 3 2.645 -1.002 6.383 1.00 14.03 O ATOM 0 H GLY A 3 5.900 -0.681 8.789 1.00 0.03 H new ATOM 0 HA2 GLY A 3 3.098 0.072 8.620 1.00 32.25 H new ATOM 0 HA3 GLY A 3 4.492 0.937 8.005 1.00 32.25 H new ATOM 26 N CYS A 4 4.799 -0.625 5.835 1.00 32.22 N ATOM 27 CA CYS A 4 4.648 -1.151 4.488 1.00 3.24 C ATOM 28 C CYS A 4 5.962 -1.270 3.730 1.00 62.53 C ATOM 29 O CYS A 4 6.945 -0.611 4.063 1.00 34.43 O ATOM 30 CB CYS A 4 3.771 -0.194 3.694 1.00 44.55 C ATOM 31 SG CYS A 4 2.773 -1.085 2.516 1.00 40.03 S ATOM 0 H CYS A 4 5.733 -0.276 6.051 1.00 32.22 H new ATOM 0 HA CYS A 4 4.221 -2.148 4.590 1.00 3.24 H new ATOM 0 HB2 CYS A 4 3.128 0.366 4.373 1.00 44.55 H new ATOM 0 HB3 CYS A 4 4.395 0.533 3.174 1.00 44.55 H new ATOM 36 N ASP A 5 5.938 -2.031 2.638 1.00 62.24 N ATOM 37 CA ASP A 5 7.051 -2.289 1.731 1.00 43.43 C ATOM 38 C ASP A 5 6.479 -2.314 0.318 1.00 75.23 C ATOM 39 O ASP A 5 5.256 -2.453 0.130 1.00 12.41 O ATOM 40 CB ASP A 5 7.700 -3.658 1.987 1.00 64.20 C ATOM 41 CG ASP A 5 8.091 -3.872 3.437 1.00 21.13 C ATOM 42 OD1 ASP A 5 8.914 -3.094 3.974 1.00 45.44 O ATOM 43 OD2 ASP A 5 7.494 -4.768 4.081 1.00 52.10 O ATOM 0 H ASP A 5 5.088 -2.513 2.346 1.00 62.24 H new ATOM 0 HA ASP A 5 7.807 -1.517 1.877 1.00 43.43 H new ATOM 0 HB2 ASP A 5 7.007 -4.443 1.684 1.00 64.20 H new ATOM 0 HB3 ASP A 5 8.586 -3.756 1.360 1.00 64.20 H new ATOM 48 N ASP A 6 7.362 -2.263 -0.681 1.00 22.33 N ATOM 49 CA ASP A 6 7.014 -2.297 -2.101 1.00 43.24 C ATOM 50 C ASP A 6 6.318 -3.614 -2.442 1.00 53.44 C ATOM 51 O ASP A 6 5.599 -3.716 -3.434 1.00 5.02 O ATOM 52 CB ASP A 6 8.243 -2.093 -2.984 1.00 10.42 C ATOM 53 CG ASP A 6 7.840 -2.199 -4.454 1.00 2.23 C ATOM 54 OD1 ASP A 6 6.981 -1.396 -4.906 1.00 72.34 O ATOM 55 OD2 ASP A 6 8.252 -3.196 -5.084 1.00 30.40 O ATOM 0 H ASP A 6 8.367 -2.195 -0.519 1.00 22.33 H new ATOM 0 HA ASP A 6 6.328 -1.473 -2.299 1.00 43.24 H new ATOM 0 HB2 ASP A 6 8.687 -1.117 -2.787 1.00 10.42 H new ATOM 0 HB3 ASP A 6 9.000 -2.841 -2.749 1.00 10.42 H new ATOM 60 N LYS A 7 6.475 -4.628 -1.586 1.00 75.00 N ATOM 61 CA LYS A 7 5.826 -5.935 -1.735 1.00 13.34 C ATOM 62 C LYS A 7 4.304 -5.720 -1.830 1.00 25.01 C ATOM 63 O LYS A 7 3.596 -6.471 -2.494 1.00 43.02 O ATOM 64 CB LYS A 7 6.132 -6.823 -0.520 1.00 43.43 C ATOM 65 CG LYS A 7 7.615 -7.129 -0.270 1.00 23.02 C ATOM 66 CD LYS A 7 8.219 -8.182 -1.205 1.00 33.41 C ATOM 67 CE LYS A 7 9.587 -8.611 -0.659 1.00 22.23 C ATOM 68 NZ LYS A 7 10.118 -9.787 -1.374 1.00 10.21 N ATOM 0 H LYS A 7 7.066 -4.563 -0.757 1.00 75.00 H new ATOM 0 HA LYS A 7 6.201 -6.424 -2.634 1.00 13.34 H new ATOM 0 HB2 LYS A 7 5.725 -6.341 0.369 1.00 43.43 H new ATOM 0 HB3 LYS A 7 5.602 -7.767 -0.642 1.00 43.43 H new ATOM 0 HG2 LYS A 7 8.184 -6.205 -0.370 1.00 23.02 H new ATOM 0 HG3 LYS A 7 7.734 -7.467 0.760 1.00 23.02 H new ATOM 0 HD2 LYS A 7 7.556 -9.044 -1.279 1.00 33.41 H new ATOM 0 HD3 LYS A 7 8.326 -7.775 -2.211 1.00 33.41 H new ATOM 0 HE2 LYS A 7 10.290 -7.783 -0.749 1.00 22.23 H new ATOM 0 HE3 LYS A 7 9.499 -8.840 0.403 1.00 22.23 H new ATOM 0 HZ1 LYS A 7 11.043 -10.046 -0.976 1.00 10.21 H new ATOM 0 HZ2 LYS A 7 9.459 -10.585 -1.267 1.00 10.21 H new ATOM 0 HZ3 LYS A 7 10.226 -9.560 -2.383 1.00 10.21 H new ATOM 82 N CYS A 8 3.798 -4.669 -1.178 1.00 54.22 N ATOM 83 CA CYS A 8 2.399 -4.277 -1.141 1.00 43.44 C ATOM 84 C CYS A 8 2.014 -3.363 -2.325 1.00 10.20 C ATOM 85 O CYS A 8 0.930 -2.774 -2.317 1.00 61.41 O ATOM 86 CB CYS A 8 2.190 -3.572 0.199 1.00 44.03 C ATOM 87 SG CYS A 8 0.505 -3.058 0.590 1.00 15.31 S ATOM 0 H CYS A 8 4.390 -4.040 -0.635 1.00 54.22 H new ATOM 0 HA CYS A 8 1.755 -5.152 -1.235 1.00 43.44 H new ATOM 0 HB2 CYS A 8 2.535 -4.237 0.991 1.00 44.03 H new ATOM 0 HB3 CYS A 8 2.829 -2.689 0.222 1.00 44.03 H new ATOM 92 N GLY A 9 2.889 -3.149 -3.310 1.00 75.02 N ATOM 93 CA GLY A 9 2.635 -2.312 -4.478 1.00 14.11 C ATOM 94 C GLY A 9 2.466 -0.869 -4.035 1.00 31.41 C ATOM 95 O GLY A 9 1.618 -0.145 -4.543 1.00 12.32 O ATOM 0 H GLY A 9 3.820 -3.567 -3.314 1.00 75.02 H new ATOM 0 HA2 GLY A 9 3.461 -2.393 -5.184 1.00 14.11 H new ATOM 0 HA3 GLY A 9 1.738 -2.653 -4.996 1.00 14.11 H new ATOM 99 N CYS A 10 3.130 -0.505 -2.937 1.00 10.34 N ATOM 100 CA CYS A 10 3.071 0.840 -2.368 1.00 51.14 C ATOM 101 C CYS A 10 4.412 1.534 -2.589 1.00 71.41 C ATOM 102 O CYS A 10 5.447 0.908 -2.359 1.00 45.13 O ATOM 103 CB CYS A 10 2.821 0.786 -0.843 1.00 13.43 C ATOM 104 SG CYS A 10 1.235 0.137 -0.200 1.00 55.40 S ATOM 0 H CYS A 10 3.730 -1.143 -2.413 1.00 10.34 H new ATOM 0 HA CYS A 10 2.257 1.378 -2.854 1.00 51.14 H new ATOM 0 HB2 CYS A 10 3.619 0.186 -0.404 1.00 13.43 H new ATOM 0 HB3 CYS A 10 2.936 1.800 -0.459 1.00 13.43 H new ATOM 109 N ALA A 11 4.387 2.810 -2.988 1.00 64.32 N ATOM 110 CA ALA A 11 5.619 3.580 -3.156 1.00 74.24 C ATOM 111 C ALA A 11 6.204 3.801 -1.748 1.00 4.53 C ATOM 112 O ALA A 11 5.568 3.426 -0.750 1.00 73.25 O ATOM 113 CB ALA A 11 5.343 4.928 -3.840 1.00 43.10 C ATOM 0 H ALA A 11 3.533 3.326 -3.199 1.00 64.32 H new ATOM 0 HA ALA A 11 6.320 3.041 -3.793 1.00 74.24 H new ATOM 0 HB1 ALA A 11 6.278 5.478 -3.951 1.00 43.10 H new ATOM 0 HB2 ALA A 11 4.905 4.754 -4.823 1.00 43.10 H new ATOM 0 HB3 ALA A 11 4.650 5.510 -3.232 1.00 43.10 H new ATOM 119 N VAL A 12 7.352 4.462 -1.649 1.00 3.14 N ATOM 120 CA VAL A 12 8.022 4.734 -0.386 1.00 2.35 C ATOM 121 C VAL A 12 8.189 6.257 -0.186 1.00 72.13 C ATOM 122 O VAL A 12 9.067 6.847 -0.821 1.00 42.03 O ATOM 123 CB VAL A 12 9.367 3.972 -0.341 1.00 3.51 C ATOM 124 CG1 VAL A 12 9.868 3.978 1.105 1.00 73.35 C ATOM 125 CG2 VAL A 12 9.298 2.501 -0.800 1.00 1.23 C ATOM 0 H VAL A 12 7.851 4.830 -2.459 1.00 3.14 H new ATOM 0 HA VAL A 12 7.415 4.375 0.446 1.00 2.35 H new ATOM 0 HB VAL A 12 10.029 4.487 -1.038 1.00 3.51 H new ATOM 0 HG11 VAL A 12 10.817 3.446 1.163 1.00 73.35 H new ATOM 0 HG12 VAL A 12 10.008 5.007 1.437 1.00 73.35 H new ATOM 0 HG13 VAL A 12 9.136 3.486 1.746 1.00 73.35 H new ATOM 0 HG21 VAL A 12 10.289 2.052 -0.733 1.00 1.23 H new ATOM 0 HG22 VAL A 12 8.607 1.952 -0.160 1.00 1.23 H new ATOM 0 HG23 VAL A 12 8.949 2.458 -1.832 1.00 1.23 H new ATOM 135 N PRO A 13 7.378 6.938 0.650 1.00 31.02 N ATOM 136 CA PRO A 13 6.261 6.418 1.434 1.00 52.25 C ATOM 137 C PRO A 13 5.064 6.105 0.519 1.00 11.43 C ATOM 138 O PRO A 13 5.031 6.469 -0.662 1.00 4.25 O ATOM 139 CB PRO A 13 5.920 7.539 2.422 1.00 44.44 C ATOM 140 CG PRO A 13 6.244 8.795 1.618 1.00 20.32 C ATOM 141 CD PRO A 13 7.503 8.371 0.865 1.00 63.52 C ATOM 0 HA PRO A 13 6.509 5.488 1.946 1.00 52.25 H new ATOM 0 HB2 PRO A 13 4.873 7.509 2.725 1.00 44.44 H new ATOM 0 HB3 PRO A 13 6.517 7.474 3.332 1.00 44.44 H new ATOM 0 HG2 PRO A 13 5.435 9.066 0.940 1.00 20.32 H new ATOM 0 HG3 PRO A 13 6.423 9.657 2.261 1.00 20.32 H new ATOM 0 HD2 PRO A 13 7.588 8.902 -0.083 1.00 63.52 H new ATOM 0 HD3 PRO A 13 8.399 8.602 1.441 1.00 63.52 H new ATOM 149 N CYS A 14 4.054 5.429 1.067 1.00 43.24 N ATOM 150 CA CYS A 14 2.871 5.050 0.311 1.00 74.34 C ATOM 151 C CYS A 14 2.050 6.276 -0.103 1.00 2.10 C ATOM 152 O CYS A 14 1.710 7.070 0.771 1.00 72.05 O ATOM 153 CB CYS A 14 2.058 4.084 1.172 1.00 35.44 C ATOM 154 SG CYS A 14 0.444 3.496 0.578 1.00 71.34 S ATOM 0 H CYS A 14 4.037 5.132 2.043 1.00 43.24 H new ATOM 0 HA CYS A 14 3.162 4.560 -0.618 1.00 74.34 H new ATOM 0 HB2 CYS A 14 2.679 3.206 1.353 1.00 35.44 H new ATOM 0 HB3 CYS A 14 1.896 4.564 2.137 1.00 35.44 H new ATOM 159 N PRO A 15 1.611 6.377 -1.376 1.00 10.23 N ATOM 160 CA PRO A 15 0.814 7.509 -1.854 1.00 4.51 C ATOM 161 C PRO A 15 -0.584 7.525 -1.231 1.00 4.03 C ATOM 162 O PRO A 15 -1.273 8.539 -1.262 1.00 35.04 O ATOM 163 CB PRO A 15 0.763 7.364 -3.379 1.00 64.02 C ATOM 164 CG PRO A 15 0.949 5.867 -3.605 1.00 60.31 C ATOM 165 CD PRO A 15 1.925 5.497 -2.492 1.00 1.45 C ATOM 0 HA PRO A 15 1.261 8.460 -1.564 1.00 4.51 H new ATOM 0 HB2 PRO A 15 -0.186 7.715 -3.783 1.00 64.02 H new ATOM 0 HB3 PRO A 15 1.549 7.943 -3.863 1.00 64.02 H new ATOM 0 HG2 PRO A 15 0.009 5.322 -3.521 1.00 60.31 H new ATOM 0 HG3 PRO A 15 1.356 5.651 -4.593 1.00 60.31 H new ATOM 0 HD2 PRO A 15 1.814 4.451 -2.207 1.00 1.45 H new ATOM 0 HD3 PRO A 15 2.957 5.631 -2.817 1.00 1.45 H new ATOM 173 N GLY A 16 -1.025 6.392 -0.681 1.00 21.13 N ATOM 174 CA GLY A 16 -2.305 6.188 -0.023 1.00 24.44 C ATOM 175 C GLY A 16 -3.489 6.133 -0.970 1.00 55.13 C ATOM 176 O GLY A 16 -4.294 5.210 -0.853 1.00 75.25 O ATOM 0 H GLY A 16 -0.459 5.544 -0.687 1.00 21.13 H new ATOM 0 HA2 GLY A 16 -2.265 5.259 0.545 1.00 24.44 H new ATOM 0 HA3 GLY A 16 -2.465 6.993 0.694 1.00 24.44 H new ATOM 180 N GLY A 17 -3.606 7.095 -1.880 1.00 23.11 N ATOM 181 CA GLY A 17 -4.659 7.173 -2.872 1.00 15.23 C ATOM 182 C GLY A 17 -4.234 6.396 -4.083 1.00 24.00 C ATOM 183 O GLY A 17 -3.757 5.271 -3.929 1.00 62.14 O ATOM 0 H GLY A 17 -2.943 7.867 -1.944 1.00 23.11 H new ATOM 0 HA2 GLY A 17 -5.588 6.769 -2.470 1.00 15.23 H new ATOM 0 HA3 GLY A 17 -4.852 8.212 -3.138 1.00 15.23 H new ATOM 187 N THR A 18 -4.425 7.003 -5.254 1.00 52.00 N ATOM 188 CA THR A 18 -4.072 6.465 -6.549 1.00 44.53 C ATOM 189 C THR A 18 -2.664 5.883 -6.450 1.00 44.34 C ATOM 190 O THR A 18 -1.669 6.615 -6.363 1.00 34.14 O ATOM 191 CB THR A 18 -4.209 7.557 -7.624 1.00 51.52 C ATOM 192 OG1 THR A 18 -3.565 8.766 -7.261 1.00 24.22 O ATOM 193 CG2 THR A 18 -5.681 7.878 -7.853 1.00 64.52 C ATOM 0 H THR A 18 -4.851 7.927 -5.318 1.00 52.00 H new ATOM 0 HA THR A 18 -4.746 5.663 -6.849 1.00 44.53 H new ATOM 0 HB THR A 18 -3.737 7.161 -8.523 1.00 51.52 H new ATOM 0 HG1 THR A 18 -2.716 8.563 -6.816 1.00 24.22 H new ATOM 0 HG21 THR A 18 -5.770 8.652 -8.615 1.00 64.52 H new ATOM 0 HG22 THR A 18 -6.202 6.980 -8.185 1.00 64.52 H new ATOM 0 HG23 THR A 18 -6.125 8.232 -6.923 1.00 64.52 H new ATOM 201 N GLY A 19 -2.607 4.554 -6.453 1.00 43.40 N ATOM 202 CA GLY A 19 -1.373 3.798 -6.347 1.00 44.32 C ATOM 203 C GLY A 19 -1.363 2.930 -5.099 1.00 62.24 C ATOM 204 O GLY A 19 -0.313 2.372 -4.777 1.00 72.23 O ATOM 0 H GLY A 19 -3.436 3.965 -6.531 1.00 43.40 H new ATOM 0 HA2 GLY A 19 -1.251 3.171 -7.230 1.00 44.32 H new ATOM 0 HA3 GLY A 19 -0.525 4.483 -6.323 1.00 44.32 H new ATOM 208 N CYS A 20 -2.480 2.791 -4.367 1.00 12.54 N ATOM 209 CA CYS A 20 -2.477 1.954 -3.191 1.00 41.33 C ATOM 210 C CYS A 20 -3.354 0.717 -3.365 1.00 40.53 C ATOM 211 O CYS A 20 -4.451 0.771 -3.909 1.00 34.23 O ATOM 212 CB CYS A 20 -2.838 2.766 -1.959 1.00 14.33 C ATOM 213 SG CYS A 20 -2.381 1.936 -0.413 1.00 51.02 S ATOM 0 H CYS A 20 -3.371 3.243 -4.575 1.00 12.54 H new ATOM 0 HA CYS A 20 -1.465 1.576 -3.045 1.00 41.33 H new ATOM 0 HB2 CYS A 20 -2.339 3.734 -2.008 1.00 14.33 H new ATOM 0 HB3 CYS A 20 -3.911 2.960 -1.959 1.00 14.33 H new ATOM 218 N ARG A 21 -2.837 -0.361 -2.781 1.00 74.11 N ATOM 219 CA ARG A 21 -3.298 -1.735 -2.654 1.00 71.12 C ATOM 220 C ARG A 21 -3.160 -2.115 -1.172 1.00 11.23 C ATOM 221 O ARG A 21 -2.480 -3.081 -0.838 1.00 53.22 O ATOM 222 CB ARG A 21 -2.475 -2.684 -3.558 1.00 21.51 C ATOM 223 CG ARG A 21 -2.603 -2.471 -5.070 1.00 44.41 C ATOM 224 CD ARG A 21 -3.790 -3.226 -5.671 1.00 44.41 C ATOM 225 NE ARG A 21 -4.021 -2.815 -7.064 1.00 25.40 N ATOM 226 CZ ARG A 21 -5.032 -3.217 -7.842 1.00 65.54 C ATOM 227 NH1 ARG A 21 -5.869 -4.168 -7.441 1.00 1.13 N ATOM 228 NH2 ARG A 21 -5.197 -2.646 -9.027 1.00 34.34 N ATOM 0 H ARG A 21 -1.937 -0.268 -2.311 1.00 74.11 H new ATOM 0 HA ARG A 21 -4.335 -1.828 -2.978 1.00 71.12 H new ATOM 0 HB2 ARG A 21 -1.424 -2.586 -3.288 1.00 21.51 H new ATOM 0 HB3 ARG A 21 -2.768 -3.709 -3.332 1.00 21.51 H new ATOM 0 HG2 ARG A 21 -2.713 -1.406 -5.275 1.00 44.41 H new ATOM 0 HG3 ARG A 21 -1.685 -2.797 -5.558 1.00 44.41 H new ATOM 0 HD2 ARG A 21 -3.602 -4.299 -5.630 1.00 44.41 H new ATOM 0 HD3 ARG A 21 -4.685 -3.036 -5.078 1.00 44.41 H new ATOM 0 HE ARG A 21 -3.350 -2.165 -7.474 1.00 25.40 H new ATOM 0 HH11 ARG A 21 -5.746 -4.604 -6.527 1.00 1.13 H new ATOM 0 HH12 ARG A 21 -6.635 -4.462 -8.047 1.00 1.13 H new ATOM 0 HH21 ARG A 21 -4.558 -1.912 -9.333 1.00 34.34 H new ATOM 0 HH22 ARG A 21 -5.963 -2.941 -9.633 1.00 34.34 H new ATOM 242 N CYS A 22 -3.460 -1.186 -0.244 1.00 50.42 N ATOM 243 CA CYS A 22 -3.414 -1.498 1.193 1.00 24.44 C ATOM 244 C CYS A 22 -4.830 -1.943 1.602 1.00 31.45 C ATOM 245 O CYS A 22 -5.005 -2.497 2.679 1.00 44.31 O ATOM 246 CB CYS A 22 -2.916 -0.362 2.135 1.00 54.13 C ATOM 247 SG CYS A 22 -1.130 0.129 2.285 1.00 54.33 S ATOM 0 H CYS A 22 -3.733 -0.227 -0.461 1.00 50.42 H new ATOM 0 HA CYS A 22 -2.661 -2.276 1.320 1.00 24.44 H new ATOM 0 HB2 CYS A 22 -3.459 0.538 1.846 1.00 54.13 H new ATOM 0 HB3 CYS A 22 -3.248 -0.627 3.139 1.00 54.13 H new ATOM 252 N THR A 23 -5.846 -1.676 0.784 1.00 21.32 N ATOM 253 CA THR A 23 -7.219 -2.061 1.039 1.00 51.34 C ATOM 254 C THR A 23 -7.416 -3.513 0.575 1.00 34.35 C ATOM 255 O THR A 23 -6.784 -3.952 -0.392 1.00 73.54 O ATOM 256 CB THR A 23 -8.140 -1.043 0.334 1.00 44.32 C ATOM 257 OG1 THR A 23 -9.487 -1.318 0.643 1.00 43.04 O ATOM 258 CG2 THR A 23 -7.974 -0.943 -1.195 1.00 40.42 C ATOM 0 H THR A 23 -5.727 -1.173 -0.095 1.00 21.32 H new ATOM 0 HA THR A 23 -7.472 -2.039 2.099 1.00 51.34 H new ATOM 0 HB THR A 23 -7.831 -0.072 0.722 1.00 44.32 H new ATOM 0 HG1 THR A 23 -10.065 -0.667 0.193 1.00 43.04 H new ATOM 0 HG21 THR A 23 -8.668 -0.200 -1.588 1.00 40.42 H new ATOM 0 HG22 THR A 23 -6.952 -0.647 -1.431 1.00 40.42 H new ATOM 0 HG23 THR A 23 -8.185 -1.912 -1.648 1.00 40.42 H new ATOM 266 N SER A 24 -8.280 -4.261 1.263 1.00 42.35 N ATOM 267 CA SER A 24 -8.615 -5.649 0.967 1.00 74.30 C ATOM 268 C SER A 24 -10.139 -5.724 1.004 1.00 74.31 C ATOM 269 O SER A 24 -10.767 -5.649 -0.052 1.00 63.41 O ATOM 270 CB SER A 24 -7.943 -6.624 1.942 1.00 11.32 C ATOM 271 OG SER A 24 -6.532 -6.548 1.897 1.00 62.44 O ATOM 0 H SER A 24 -8.784 -3.899 2.073 1.00 42.35 H new ATOM 0 HA SER A 24 -8.240 -5.952 -0.011 1.00 74.30 H new ATOM 0 HB2 SER A 24 -8.283 -6.411 2.956 1.00 11.32 H new ATOM 0 HB3 SER A 24 -8.257 -7.641 1.707 1.00 11.32 H new ATOM 0 HG SER A 24 -6.150 -7.185 2.536 1.00 62.44 H new ATOM 277 N ALA A 25 -10.729 -5.815 2.196 1.00 43.31 N ATOM 278 CA ALA A 25 -12.158 -5.869 2.452 1.00 20.35 C ATOM 279 C ALA A 25 -12.431 -4.880 3.582 1.00 21.32 C ATOM 280 O ALA A 25 -11.535 -4.590 4.380 1.00 13.34 O ATOM 281 CB ALA A 25 -12.576 -7.290 2.846 1.00 13.01 C ATOM 0 H ALA A 25 -10.184 -5.855 3.057 1.00 43.31 H new ATOM 0 HA ALA A 25 -12.733 -5.607 1.564 1.00 20.35 H new ATOM 0 HB1 ALA A 25 -13.649 -7.314 3.035 1.00 13.01 H new ATOM 0 HB2 ALA A 25 -12.334 -7.978 2.036 1.00 13.01 H new ATOM 0 HB3 ALA A 25 -12.042 -7.589 3.748 1.00 13.01 H new ATOM 287 N ARG A 26 -13.649 -4.354 3.648 1.00 70.42 N ATOM 288 CA ARG A 26 -14.097 -3.394 4.646 1.00 30.30 C ATOM 289 C ARG A 26 -15.599 -3.548 4.751 1.00 71.23 C ATOM 290 O ARG A 26 -16.209 -4.124 3.828 1.00 21.02 O ATOM 291 CB ARG A 26 -13.685 -1.981 4.193 1.00 52.31 C ATOM 292 CG ARG A 26 -13.851 -0.929 5.299 1.00 25.15 C ATOM 293 CD ARG A 26 -13.241 0.420 4.908 1.00 14.30 C ATOM 294 NE ARG A 26 -13.984 1.031 3.795 1.00 11.30 N ATOM 295 CZ ARG A 26 -14.804 2.087 3.852 1.00 70.21 C ATOM 296 NH1 ARG A 26 -15.014 2.776 4.968 1.00 31.13 N ATOM 297 NH2 ARG A 26 -15.444 2.471 2.760 1.00 21.32 N ATOM 0 H ARG A 26 -14.380 -4.596 2.979 1.00 70.42 H new ATOM 0 HA ARG A 26 -13.649 -3.562 5.625 1.00 30.30 H new ATOM 0 HB2 ARG A 26 -12.645 -1.998 3.867 1.00 52.31 H new ATOM 0 HB3 ARG A 26 -14.285 -1.692 3.330 1.00 52.31 H new ATOM 0 HG2 ARG A 26 -14.911 -0.797 5.517 1.00 25.15 H new ATOM 0 HG3 ARG A 26 -13.379 -1.288 6.214 1.00 25.15 H new ATOM 0 HD2 ARG A 26 -13.250 1.090 5.768 1.00 14.30 H new ATOM 0 HD3 ARG A 26 -12.198 0.283 4.622 1.00 14.30 H new ATOM 0 HE ARG A 26 -13.860 0.602 2.878 1.00 11.30 H new ATOM 0 HH11 ARG A 26 -14.541 2.507 5.830 1.00 31.13 H new ATOM 0 HH12 ARG A 26 -15.649 3.575 4.963 1.00 31.13 H new ATOM 0 HH21 ARG A 26 -15.310 1.963 1.885 1.00 21.32 H new ATOM 0 HH22 ARG A 26 -16.071 3.275 2.793 1.00 21.32 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 -0.383 1.409 0.728 1.00 61.03 ZN HETATM 313 ZN ZN A 120 0.649 -1.084 1.889 1.00 5.12 ZN