USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 38:sc= 0.323 USER MOD Single : A 132 THR OG1 : rot -81:sc= 0.301 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 41:sc= 0.325 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 129 -6.436 2.997 1.265 1.00 0.00 N ATOM 18 CA CYS A 129 -5.016 3.267 1.608 1.00 0.00 C ATOM 19 C CYS A 129 -4.390 4.291 0.625 1.00 0.00 C ATOM 20 O CYS A 129 -4.757 4.368 -0.554 1.00 0.00 O ATOM 21 CB CYS A 129 -4.297 1.903 1.552 1.00 0.00 C ATOM 22 SG CYS A 129 -2.541 2.014 1.931 1.00 0.00 S ATOM 0 HA CYS A 129 -4.921 3.713 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.772 1.220 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.422 1.474 0.558 1.00 0.00 H new ATOM 27 N LYS A 130 -3.403 5.058 1.123 1.00 0.00 N ATOM 28 CA LYS A 130 -2.638 6.030 0.296 1.00 0.00 C ATOM 29 C LYS A 130 -1.448 5.282 -0.369 1.00 0.00 C ATOM 30 O LYS A 130 -0.586 4.731 0.324 1.00 0.00 O ATOM 31 CB LYS A 130 -2.125 7.217 1.157 1.00 0.00 C ATOM 32 CG LYS A 130 -3.166 8.104 1.884 1.00 0.00 C ATOM 33 CD LYS A 130 -4.133 8.926 1.001 1.00 0.00 C ATOM 34 CE LYS A 130 -5.455 8.211 0.653 1.00 0.00 C ATOM 35 NZ LYS A 130 -6.338 9.074 -0.151 1.00 0.00 N ATOM 0 H LYS A 130 -3.110 5.028 2.099 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.291 6.446 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.449 6.813 1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.531 7.864 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.763 7.462 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -2.627 8.797 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -4.365 9.860 1.512 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.623 9.188 0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -5.241 7.294 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -5.966 7.920 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -7.218 8.564 -0.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -6.561 9.937 0.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -5.859 9.331 -1.038 1.00 0.00 H new ATOM 49 N SER A 131 -1.418 5.272 -1.716 1.00 0.00 N ATOM 50 CA SER A 131 -0.385 4.544 -2.498 1.00 0.00 C ATOM 51 C SER A 131 0.947 5.347 -2.564 1.00 0.00 C ATOM 52 O SER A 131 1.094 6.297 -3.340 1.00 0.00 O ATOM 53 CB SER A 131 -0.941 4.207 -3.905 1.00 0.00 C ATOM 54 OG SER A 131 -1.296 5.371 -4.648 1.00 0.00 O ATOM 0 H SER A 131 -2.101 5.762 -2.294 1.00 0.00 H new ATOM 0 HA SER A 131 -0.149 3.607 -1.994 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.194 3.640 -4.460 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.816 3.566 -3.802 1.00 0.00 H new ATOM 0 HG SER A 131 -0.641 6.080 -4.479 1.00 0.00 H new ATOM 60 N THR A 132 1.901 4.940 -1.712 1.00 0.00 N ATOM 61 CA THR A 132 3.262 5.534 -1.651 1.00 0.00 C ATOM 62 C THR A 132 4.229 4.325 -1.524 1.00 0.00 C ATOM 63 O THR A 132 4.405 3.766 -0.438 1.00 0.00 O ATOM 64 CB THR A 132 3.368 6.621 -0.532 1.00 0.00 C ATOM 65 OG1 THR A 132 4.685 7.159 -0.546 1.00 0.00 O ATOM 66 CG2 THR A 132 3.055 6.191 0.918 1.00 0.00 C ATOM 0 H THR A 132 1.757 4.187 -1.040 1.00 0.00 H new ATOM 0 HA THR A 132 3.528 6.103 -2.542 1.00 0.00 H new ATOM 0 HB THR A 132 2.584 7.334 -0.787 1.00 0.00 H new ATOM 0 HG1 THR A 132 5.288 6.561 -0.057 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.169 7.046 1.584 1.00 0.00 H new ATOM 0 HG22 THR A 132 2.031 5.821 0.975 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.743 5.402 1.220 1.00 0.00 H new ATOM 74 N GLN A 133 4.843 3.918 -2.654 1.00 0.00 N ATOM 75 CA GLN A 133 5.669 2.680 -2.728 1.00 0.00 C ATOM 76 C GLN A 133 7.065 2.904 -2.075 1.00 0.00 C ATOM 77 O GLN A 133 7.954 3.545 -2.645 1.00 0.00 O ATOM 78 CB GLN A 133 5.805 2.207 -4.203 1.00 0.00 C ATOM 79 CG GLN A 133 4.476 1.734 -4.843 1.00 0.00 C ATOM 80 CD GLN A 133 4.650 1.200 -6.274 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.706 1.963 -7.238 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.736 -0.111 -6.445 1.00 0.00 N ATOM 0 H GLN A 133 4.786 4.427 -3.536 1.00 0.00 H new ATOM 0 HA GLN A 133 5.165 1.894 -2.166 1.00 0.00 H new ATOM 0 HB2 GLN A 133 6.212 3.024 -4.799 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.527 1.391 -4.246 1.00 0.00 H new ATOM 0 HG2 GLN A 133 4.038 0.953 -4.221 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.770 2.565 -4.855 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.688 -0.735 -5.639 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.850 -0.497 -7.382 1.00 0.00 H new ATOM 91 N ASP A 134 7.196 2.383 -0.845 1.00 0.00 N ATOM 92 CA ASP A 134 8.418 2.507 -0.001 1.00 0.00 C ATOM 93 C ASP A 134 8.889 1.092 0.494 1.00 0.00 C ATOM 94 O ASP A 134 8.077 0.157 0.496 1.00 0.00 O ATOM 95 CB ASP A 134 8.105 3.421 1.223 1.00 0.00 C ATOM 96 CG ASP A 134 7.853 4.898 0.882 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.825 5.624 0.575 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.682 5.334 0.918 1.00 0.00 O ATOM 0 H ASP A 134 6.451 1.854 -0.393 1.00 0.00 H new ATOM 0 HA ASP A 134 9.219 2.949 -0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.228 3.027 1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.938 3.362 1.924 1.00 0.00 H new ATOM 103 N PRO A 135 10.155 0.870 0.974 1.00 0.00 N ATOM 104 CA PRO A 135 10.597 -0.436 1.552 1.00 0.00 C ATOM 105 C PRO A 135 9.754 -1.035 2.723 1.00 0.00 C ATOM 106 O PRO A 135 9.501 -2.243 2.721 1.00 0.00 O ATOM 107 CB PRO A 135 12.057 -0.156 1.963 1.00 0.00 C ATOM 108 CG PRO A 135 12.518 0.982 1.054 1.00 0.00 C ATOM 109 CD PRO A 135 11.266 1.837 0.861 1.00 0.00 C ATOM 0 HA PRO A 135 10.466 -1.226 0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.123 0.128 3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.680 -1.041 1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.325 1.555 1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.894 0.605 0.103 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.195 2.618 1.618 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.267 2.333 -0.109 1.00 0.00 H new ATOM 117 N MET A 136 9.297 -0.200 3.679 1.00 0.00 N ATOM 118 CA MET A 136 8.348 -0.627 4.751 1.00 0.00 C ATOM 119 C MET A 136 6.846 -0.727 4.301 1.00 0.00 C ATOM 120 O MET A 136 6.074 -1.419 4.972 1.00 0.00 O ATOM 121 CB MET A 136 8.460 0.342 5.963 1.00 0.00 C ATOM 122 CG MET A 136 9.783 0.296 6.754 1.00 0.00 C ATOM 123 SD MET A 136 11.118 1.086 5.826 1.00 0.00 S ATOM 124 CE MET A 136 12.515 0.788 6.927 1.00 0.00 C ATOM 0 H MET A 136 9.567 0.782 3.738 1.00 0.00 H new ATOM 0 HA MET A 136 8.646 -1.640 5.021 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.312 1.360 5.602 1.00 0.00 H new ATOM 0 HB3 MET A 136 7.642 0.126 6.651 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.655 0.798 7.713 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.047 -0.740 6.968 1.00 0.00 H new ATOM 0 HE1 MET A 136 13.418 1.217 6.493 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.321 1.252 7.894 1.00 0.00 H new ATOM 0 HE3 MET A 136 12.651 -0.285 7.060 1.00 0.00 H new ATOM 134 N PHE A 137 6.434 -0.067 3.197 1.00 0.00 N ATOM 135 CA PHE A 137 5.047 -0.127 2.665 1.00 0.00 C ATOM 136 C PHE A 137 4.868 -1.385 1.764 1.00 0.00 C ATOM 137 O PHE A 137 5.713 -1.690 0.914 1.00 0.00 O ATOM 138 CB PHE A 137 4.772 1.185 1.873 1.00 0.00 C ATOM 139 CG PHE A 137 3.331 1.374 1.359 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.354 1.938 2.187 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.990 1.000 0.053 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.057 2.123 1.715 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.693 1.190 -0.417 1.00 0.00 C ATOM 144 CZ PHE A 137 0.728 1.748 0.416 1.00 0.00 C ATOM 0 H PHE A 137 7.053 0.526 2.645 1.00 0.00 H new ATOM 0 HA PHE A 137 4.329 -0.211 3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.023 2.031 2.513 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.449 1.219 1.019 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.607 2.231 3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.737 0.562 -0.593 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.306 2.558 2.358 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.436 0.905 -1.427 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.279 1.890 0.053 1.00 0.00 H new ATOM 154 N THR A 138 3.730 -2.074 1.951 1.00 0.00 N ATOM 155 CA THR A 138 3.353 -3.265 1.144 1.00 0.00 C ATOM 156 C THR A 138 2.060 -2.904 0.337 1.00 0.00 C ATOM 157 O THR A 138 0.984 -2.879 0.949 1.00 0.00 O ATOM 158 CB THR A 138 3.153 -4.538 2.026 1.00 0.00 C ATOM 159 OG1 THR A 138 2.242 -4.297 3.096 1.00 0.00 O ATOM 160 CG2 THR A 138 4.463 -5.078 2.628 1.00 0.00 C ATOM 0 H THR A 138 3.041 -1.828 2.662 1.00 0.00 H new ATOM 0 HA THR A 138 4.163 -3.515 0.459 1.00 0.00 H new ATOM 0 HB THR A 138 2.751 -5.287 1.344 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.492 -3.755 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.250 -5.962 3.229 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.151 -5.342 1.825 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.917 -4.313 3.257 1.00 0.00 H new ATOM 168 N PRO A 139 2.084 -2.642 -1.008 1.00 0.00 N ATOM 169 CA PRO A 139 0.854 -2.396 -1.820 1.00 0.00 C ATOM 170 C PRO A 139 -0.248 -3.499 -1.784 1.00 0.00 C ATOM 171 O PRO A 139 -1.428 -3.175 -1.636 1.00 0.00 O ATOM 172 CB PRO A 139 1.412 -2.146 -3.237 1.00 0.00 C ATOM 173 CG PRO A 139 2.845 -1.662 -3.020 1.00 0.00 C ATOM 174 CD PRO A 139 3.319 -2.434 -1.788 1.00 0.00 C ATOM 0 HA PRO A 139 0.291 -1.560 -1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.390 -3.056 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.820 -1.401 -3.768 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.472 -1.872 -3.887 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.881 -0.585 -2.854 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.783 -3.381 -2.063 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.060 -1.869 -1.222 1.00 0.00 H new ATOM 182 N LYS A 140 0.150 -4.784 -1.886 1.00 0.00 N ATOM 183 CA LYS A 140 -0.757 -5.945 -1.688 1.00 0.00 C ATOM 184 C LYS A 140 -1.061 -6.081 -0.163 1.00 0.00 C ATOM 185 O LYS A 140 -0.160 -6.354 0.639 1.00 0.00 O ATOM 186 CB LYS A 140 -0.086 -7.209 -2.289 1.00 0.00 C ATOM 187 CG LYS A 140 -0.997 -8.459 -2.337 1.00 0.00 C ATOM 188 CD LYS A 140 -0.363 -9.701 -2.998 1.00 0.00 C ATOM 189 CE LYS A 140 0.765 -10.357 -2.178 1.00 0.00 C ATOM 190 NZ LYS A 140 1.281 -11.567 -2.842 1.00 0.00 N ATOM 0 H LYS A 140 1.109 -5.051 -2.108 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.709 -5.810 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.249 -6.980 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.803 -7.445 -1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.289 -8.717 -1.319 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.910 -8.205 -2.876 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.144 -10.441 -3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.033 -9.416 -3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.577 -9.643 -2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.393 -10.615 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 2.039 -11.984 -2.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.511 -12.257 -2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 1.658 -11.315 -3.778 1.00 0.00 H new ATOM 204 N GLY A 141 -2.331 -5.853 0.204 1.00 0.00 N ATOM 205 CA GLY A 141 -2.767 -5.783 1.623 1.00 0.00 C ATOM 206 C GLY A 141 -3.090 -4.360 2.157 1.00 0.00 C ATOM 207 O GLY A 141 -3.907 -4.264 3.077 1.00 0.00 O ATOM 0 H GLY A 141 -3.088 -5.711 -0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.653 -6.406 1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -1.985 -6.217 2.246 1.00 0.00 H new ATOM 211 N CYS A 142 -2.501 -3.276 1.601 1.00 0.00 N ATOM 212 CA CYS A 142 -2.872 -1.875 1.944 1.00 0.00 C ATOM 213 C CYS A 142 -3.878 -1.380 0.864 1.00 0.00 C ATOM 214 O CYS A 142 -5.067 -1.257 1.173 1.00 0.00 O ATOM 215 CB CYS A 142 -1.608 -0.998 2.129 1.00 0.00 C ATOM 216 SG CYS A 142 -2.027 0.470 3.098 1.00 0.00 S ATOM 0 H CYS A 142 -1.758 -3.342 0.905 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.374 -1.807 2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -0.828 -1.568 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.211 -0.704 1.157 1.00 0.00 H new