USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 Set 1.1: A 128 SER OG : rot 35:sc= 0.0236 USER MOD Set 1.2: A 131 THR OG1 : rot 122:sc= 0.622 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ -147:sc= 0.15 (180deg=0.00169) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -1.245 -5.498 7.885 1.00 0.00 C HETATM 2 O ACE A 127 -0.040 -5.605 7.641 1.00 0.00 O HETATM 3 CH3 ACE A 127 -1.729 -5.308 9.322 1.00 0.00 C HETATM 0 H1 ACE A 127 -2.272 -4.366 9.402 1.00 0.00 H new HETATM 0 H2 ACE A 127 -2.389 -6.131 9.595 1.00 0.00 H new HETATM 0 H3 ACE A 127 -0.872 -5.291 9.995 1.00 0.00 H new ATOM 7 N SER A 128 -2.206 -5.530 6.950 1.00 0.00 N ATOM 8 CA SER A 128 -1.917 -5.701 5.500 1.00 0.00 C ATOM 9 C SER A 128 -1.640 -4.341 4.792 1.00 0.00 C ATOM 10 O SER A 128 -2.088 -3.276 5.235 1.00 0.00 O ATOM 11 CB SER A 128 -3.092 -6.466 4.841 1.00 0.00 C ATOM 12 OG SER A 128 -4.313 -5.733 4.886 1.00 0.00 O ATOM 0 H SER A 128 -3.199 -5.440 7.164 1.00 0.00 H new ATOM 0 HA SER A 128 -1.003 -6.284 5.389 1.00 0.00 H new ATOM 0 HB2 SER A 128 -2.842 -6.686 3.803 1.00 0.00 H new ATOM 0 HB3 SER A 128 -3.227 -7.423 5.346 1.00 0.00 H new ATOM 0 HG SER A 128 -4.123 -4.776 4.797 1.00 0.00 H new ATOM 18 N CYS A 129 -0.912 -4.400 3.659 1.00 0.00 N ATOM 19 CA CYS A 129 -0.594 -3.203 2.832 1.00 0.00 C ATOM 20 C CYS A 129 -1.854 -2.566 2.172 1.00 0.00 C ATOM 21 O CYS A 129 -2.095 -1.379 2.406 1.00 0.00 O ATOM 22 CB CYS A 129 0.487 -3.574 1.796 1.00 0.00 C ATOM 23 SG CYS A 129 0.971 -2.102 0.874 1.00 0.00 S ATOM 0 H CYS A 129 -0.527 -5.269 3.288 1.00 0.00 H new ATOM 0 HA CYS A 129 -0.202 -2.428 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 129 1.354 -4.003 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 129 0.106 -4.334 1.114 1.00 0.00 H new ATOM 28 N ALA A 130 -2.668 -3.328 1.404 1.00 0.00 N ATOM 29 CA ALA A 130 -3.926 -2.810 0.807 1.00 0.00 C ATOM 30 C ALA A 130 -5.062 -2.782 1.873 1.00 0.00 C ATOM 31 O ALA A 130 -5.745 -3.779 2.132 1.00 0.00 O ATOM 32 CB ALA A 130 -4.294 -3.678 -0.409 1.00 0.00 C ATOM 0 H ALA A 130 -2.477 -4.305 1.182 1.00 0.00 H new ATOM 0 HA ALA A 130 -3.787 -1.784 0.468 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -5.216 -3.307 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -3.491 -3.633 -1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -4.436 -4.710 -0.090 1.00 0.00 H new ATOM 38 N THR A 131 -5.206 -1.606 2.504 1.00 0.00 N ATOM 39 CA THR A 131 -6.190 -1.343 3.589 1.00 0.00 C ATOM 40 C THR A 131 -6.705 0.110 3.337 1.00 0.00 C ATOM 41 O THR A 131 -7.861 0.279 2.939 1.00 0.00 O ATOM 42 CB THR A 131 -5.547 -1.597 4.992 1.00 0.00 C ATOM 43 OG1 THR A 131 -5.091 -2.943 5.083 1.00 0.00 O ATOM 44 CG2 THR A 131 -6.513 -1.378 6.167 1.00 0.00 C ATOM 0 H THR A 131 -4.636 -0.791 2.277 1.00 0.00 H new ATOM 0 HA THR A 131 -7.043 -2.022 3.581 1.00 0.00 H new ATOM 0 HB THR A 131 -4.735 -0.874 5.069 1.00 0.00 H new ATOM 0 HG1 THR A 131 -4.129 -2.951 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.994 -1.573 7.106 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.870 -0.348 6.157 1.00 0.00 H new ATOM 0 HG23 THR A 131 -7.361 -2.057 6.073 1.00 0.00 H new ATOM 52 N THR A 132 -5.846 1.138 3.534 1.00 0.00 N ATOM 53 CA THR A 132 -6.139 2.544 3.145 1.00 0.00 C ATOM 54 C THR A 132 -5.720 2.671 1.650 1.00 0.00 C ATOM 55 O THR A 132 -4.542 2.496 1.316 1.00 0.00 O ATOM 56 CB THR A 132 -5.358 3.517 4.080 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.769 3.324 5.430 1.00 0.00 O ATOM 58 CG2 THR A 132 -5.566 5.008 3.759 1.00 0.00 C ATOM 0 H THR A 132 -4.930 1.019 3.967 1.00 0.00 H new ATOM 0 HA THR A 132 -7.192 2.805 3.252 1.00 0.00 H new ATOM 0 HB THR A 132 -4.306 3.279 3.921 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.274 3.936 6.013 1.00 0.00 H new ATOM 0 HG21 THR A 132 -4.988 5.614 4.456 1.00 0.00 H new ATOM 0 HG22 THR A 132 -5.235 5.211 2.741 1.00 0.00 H new ATOM 0 HG23 THR A 132 -6.623 5.256 3.853 1.00 0.00 H new ATOM 66 N VAL A 133 -6.691 2.971 0.764 1.00 0.00 N ATOM 67 CA VAL A 133 -6.461 2.995 -0.713 1.00 0.00 C ATOM 68 C VAL A 133 -5.889 4.398 -1.100 1.00 0.00 C ATOM 69 O VAL A 133 -6.630 5.329 -1.434 1.00 0.00 O ATOM 70 CB VAL A 133 -7.769 2.593 -1.485 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.585 2.596 -3.024 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.321 1.199 -1.092 1.00 0.00 C ATOM 0 H VAL A 133 -7.647 3.202 1.036 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.722 2.251 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.482 3.362 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.522 2.311 -3.503 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.298 3.594 -3.354 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.806 1.885 -3.299 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.224 0.990 -1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.571 0.437 -1.306 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.556 1.188 -0.028 1.00 0.00 H new ATOM 82 N ASP A 134 -4.550 4.506 -1.033 1.00 0.00 N ATOM 83 CA ASP A 134 -3.785 5.739 -1.346 1.00 0.00 C ATOM 84 C ASP A 134 -2.338 5.258 -1.647 1.00 0.00 C ATOM 85 O ASP A 134 -1.667 4.687 -0.778 1.00 0.00 O ATOM 86 CB ASP A 134 -3.766 6.765 -0.175 1.00 0.00 C ATOM 87 CG ASP A 134 -5.069 7.531 0.083 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.768 7.362 1.082 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.364 8.412 -0.925 1.00 0.00 O ATOM 0 H ASP A 134 -3.953 3.727 -0.755 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.250 6.262 -2.182 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.495 6.236 0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.976 7.491 -0.370 1.00 0.00 H new ATOM 95 N ALA A 135 -1.852 5.506 -2.878 1.00 0.00 N ATOM 96 CA ALA A 135 -0.491 5.075 -3.316 1.00 0.00 C ATOM 97 C ALA A 135 0.708 5.714 -2.544 1.00 0.00 C ATOM 98 O ALA A 135 1.650 4.993 -2.201 1.00 0.00 O ATOM 99 CB ALA A 135 -0.367 5.345 -4.828 1.00 0.00 C ATOM 0 H ALA A 135 -2.377 6.004 -3.597 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.414 4.014 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.620 5.038 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -1.130 4.779 -5.362 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.504 6.409 -5.020 1.00 0.00 H new ATOM 105 N LYS A 136 0.666 7.032 -2.255 1.00 0.00 N ATOM 106 CA LYS A 136 1.682 7.719 -1.404 1.00 0.00 C ATOM 107 C LYS A 136 1.660 7.349 0.121 1.00 0.00 C ATOM 108 O LYS A 136 2.688 7.518 0.783 1.00 0.00 O ATOM 109 CB LYS A 136 1.576 9.260 -1.615 1.00 0.00 C ATOM 110 CG LYS A 136 0.360 10.045 -1.053 1.00 0.00 C ATOM 111 CD LYS A 136 -0.968 9.866 -1.818 1.00 0.00 C ATOM 112 CE LYS A 136 -2.088 10.777 -1.283 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.323 10.627 -2.071 1.00 0.00 N ATOM 0 H LYS A 136 -0.066 7.654 -2.599 1.00 0.00 H new ATOM 0 HA LYS A 136 2.650 7.348 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.474 9.707 -1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.609 9.442 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.204 9.743 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.610 11.106 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.806 10.079 -2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.286 8.826 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.289 10.535 -0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -1.760 11.816 -1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.826 11.537 -2.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.084 10.327 -3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.933 9.911 -1.627 1.00 0.00 H new ATOM 126 N PHE A 137 0.529 6.849 0.669 1.00 0.00 N ATOM 127 CA PHE A 137 0.409 6.423 2.092 1.00 0.00 C ATOM 128 C PHE A 137 1.331 5.215 2.462 1.00 0.00 C ATOM 129 O PHE A 137 2.107 5.337 3.414 1.00 0.00 O ATOM 130 CB PHE A 137 -1.101 6.148 2.358 1.00 0.00 C ATOM 131 CG PHE A 137 -1.487 5.872 3.822 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.741 6.934 4.698 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.614 4.557 4.284 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.112 6.682 6.017 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.981 4.308 5.604 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.232 5.370 6.469 1.00 0.00 C ATOM 0 H PHE A 137 -0.333 6.727 0.138 1.00 0.00 H new ATOM 0 HA PHE A 137 0.767 7.217 2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.674 7.006 2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.406 5.293 1.755 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.649 7.952 4.350 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.426 3.731 3.613 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.307 7.504 6.689 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.071 3.291 5.957 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.520 5.176 7.492 1.00 0.00 H new ATOM 146 N ARG A 138 1.251 4.080 1.734 1.00 0.00 N ATOM 147 CA ARG A 138 2.069 2.873 2.037 1.00 0.00 C ATOM 148 C ARG A 138 3.523 2.974 1.446 1.00 0.00 C ATOM 149 O ARG A 138 3.689 3.605 0.394 1.00 0.00 O ATOM 150 CB ARG A 138 1.404 1.584 1.484 1.00 0.00 C ATOM 151 CG ARG A 138 -0.013 1.252 2.021 1.00 0.00 C ATOM 152 CD ARG A 138 -1.161 1.510 1.024 1.00 0.00 C ATOM 153 NE ARG A 138 -1.190 0.489 -0.055 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.027 0.501 -1.107 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.932 1.450 -1.326 1.00 0.00 N ATOM 156 NH2 ARG A 138 -1.946 -0.490 -1.975 1.00 0.00 N ATOM 0 H ARG A 138 0.631 3.969 0.932 1.00 0.00 H new ATOM 0 HA ARG A 138 2.131 2.822 3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.347 1.668 0.399 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.059 0.741 1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.037 0.203 2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.192 1.841 2.920 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -2.113 1.505 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.046 2.501 0.585 1.00 0.00 H new ATOM 0 HE ARG A 138 -0.523 -0.280 0.007 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.021 2.230 -0.674 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.537 1.398 -2.146 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -1.263 -1.235 -1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -2.567 -0.511 -2.784 1.00 0.00 H new ATOM 169 N PRO A 139 4.586 2.340 2.036 1.00 0.00 N ATOM 170 CA PRO A 139 5.970 2.362 1.482 1.00 0.00 C ATOM 171 C PRO A 139 6.155 1.789 0.044 1.00 0.00 C ATOM 172 O PRO A 139 5.347 0.981 -0.428 1.00 0.00 O ATOM 173 CB PRO A 139 6.756 1.514 2.506 1.00 0.00 C ATOM 174 CG PRO A 139 5.972 1.613 3.810 1.00 0.00 C ATOM 175 CD PRO A 139 4.517 1.667 3.351 1.00 0.00 C ATOM 0 HA PRO A 139 6.303 3.393 1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.838 0.478 2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.771 1.891 2.630 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.157 0.754 4.455 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.247 2.503 4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.087 0.669 3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.897 2.224 4.053 1.00 0.00 H new ATOM 183 N ASN A 140 7.257 2.191 -0.623 1.00 0.00 N ATOM 184 CA ASN A 140 7.624 1.670 -1.970 1.00 0.00 C ATOM 185 C ASN A 140 8.207 0.235 -1.797 1.00 0.00 C ATOM 186 O ASN A 140 9.310 0.045 -1.272 1.00 0.00 O ATOM 187 CB ASN A 140 8.612 2.662 -2.642 1.00 0.00 C ATOM 188 CG ASN A 140 8.949 2.345 -4.113 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.904 1.627 -4.408 1.00 0.00 O ATOM 190 ND2 ASN A 140 8.180 2.865 -5.059 1.00 0.00 N ATOM 0 H ASN A 140 7.915 2.878 -0.254 1.00 0.00 H new ATOM 0 HA ASN A 140 6.759 1.593 -2.629 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.189 3.665 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.538 2.676 -2.067 1.00 0.00 H new ATOM 0 HD21 ASN A 140 8.378 2.671 -6.041 1.00 0.00 H new ATOM 0 HD22 ASN A 140 7.391 3.459 -4.805 1.00 0.00 H new ATOM 197 N GLY A 141 7.403 -0.758 -2.209 1.00 0.00 N ATOM 198 CA GLY A 141 7.657 -2.185 -1.904 1.00 0.00 C ATOM 199 C GLY A 141 7.200 -2.559 -0.471 1.00 0.00 C ATOM 200 O GLY A 141 8.021 -3.006 0.334 1.00 0.00 O ATOM 0 H GLY A 141 6.560 -0.601 -2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.133 -2.810 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.721 -2.396 -2.013 1.00 0.00 H new ATOM 204 N CYS A 142 5.895 -2.382 -0.172 1.00 0.00 N ATOM 205 CA CYS A 142 5.329 -2.636 1.175 1.00 0.00 C ATOM 206 C CYS A 142 5.051 -4.142 1.446 1.00 0.00 C ATOM 207 O CYS A 142 4.598 -4.881 0.564 1.00 0.00 O ATOM 208 CB CYS A 142 4.024 -1.826 1.303 1.00 0.00 C ATOM 209 SG CYS A 142 2.791 -2.370 0.101 1.00 0.00 S ATOM 0 H CYS A 142 5.206 -2.061 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 142 6.064 -2.326 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 142 3.624 -1.934 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.235 -0.767 1.156 1.00 0.00 H new ATOM 214 N THR A 143 5.308 -4.566 2.696 1.00 0.00 N ATOM 215 CA THR A 143 5.069 -5.963 3.152 1.00 0.00 C ATOM 216 C THR A 143 3.652 -6.068 3.799 1.00 0.00 C ATOM 217 O THR A 143 3.306 -5.301 4.705 1.00 0.00 O ATOM 218 CB THR A 143 6.231 -6.431 4.085 1.00 0.00 C ATOM 219 OG1 THR A 143 6.052 -7.813 4.380 1.00 0.00 O ATOM 220 CG2 THR A 143 6.399 -5.691 5.429 1.00 0.00 C ATOM 0 H THR A 143 5.686 -3.958 3.423 1.00 0.00 H new ATOM 0 HA THR A 143 5.073 -6.649 2.305 1.00 0.00 H new ATOM 0 HB THR A 143 7.132 -6.205 3.516 1.00 0.00 H new ATOM 0 HG1 THR A 143 6.777 -8.119 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 143 7.241 -6.116 5.976 1.00 0.00 H new ATOM 0 HG22 THR A 143 6.585 -4.634 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 143 5.490 -5.800 6.020 1.00 0.00 H new ATOM 228 N ASP A 144 2.852 -7.038 3.321 1.00 0.00 N ATOM 229 CA ASP A 144 1.480 -7.292 3.834 1.00 0.00 C ATOM 230 C ASP A 144 1.516 -8.417 4.898 1.00 0.00 C ATOM 231 O ASP A 144 1.938 -9.555 4.685 1.00 0.00 O ATOM 232 CB ASP A 144 0.490 -7.588 2.669 1.00 0.00 C ATOM 233 CG ASP A 144 0.764 -8.819 1.783 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.284 -9.931 2.005 1.00 0.00 O ATOM 235 OD2 ASP A 144 1.595 -8.531 0.731 1.00 0.00 O ATOM 236 OXT ASP A 144 1.025 -7.998 6.108 1.00 0.00 O ATOM 0 H ASP A 144 3.131 -7.670 2.570 1.00 0.00 H new ATOM 0 HA ASP A 144 1.106 -6.393 4.324 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -0.506 -7.700 3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.463 -6.711 2.023 1.00 0.00 H new TER 243 ASP A 144