USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 36:sc= 0.297 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 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 37:sc= 0.313 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -8.478 -0.668 0.762 1.00 0.00 C HETATM 2 O ACE A 127 -7.539 -0.965 1.503 1.00 0.00 O HETATM 3 CH3 ACE A 127 -9.771 -1.481 0.792 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.603 -0.831 1.064 1.00 0.00 H new HETATM 0 H2 ACE A 127 -9.953 -1.911 -0.193 1.00 0.00 H new HETATM 0 H3 ACE A 127 -9.681 -2.281 1.527 1.00 0.00 H new ATOM 7 N ALA A 128 -8.462 0.364 -0.097 1.00 0.00 N ATOM 8 CA ALA A 128 -7.283 1.248 -0.283 1.00 0.00 C ATOM 9 C ALA A 128 -7.215 2.338 0.820 1.00 0.00 C ATOM 10 O ALA A 128 -8.078 3.221 0.887 1.00 0.00 O ATOM 11 CB ALA A 128 -7.373 1.883 -1.684 1.00 0.00 C ATOM 0 H ALA A 128 -9.258 0.614 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 128 -6.369 0.661 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -6.516 2.537 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -7.375 1.098 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -8.292 2.464 -1.762 1.00 0.00 H new ATOM 17 N CYS A 129 -6.180 2.260 1.680 1.00 0.00 N ATOM 18 CA CYS A 129 -5.990 3.219 2.801 1.00 0.00 C ATOM 19 C CYS A 129 -5.260 4.512 2.321 1.00 0.00 C ATOM 20 O CYS A 129 -5.885 5.576 2.293 1.00 0.00 O ATOM 21 CB CYS A 129 -5.351 2.489 4.013 1.00 0.00 C ATOM 22 SG CYS A 129 -3.576 2.169 3.852 1.00 0.00 S ATOM 0 H CYS A 129 -5.457 1.542 1.624 1.00 0.00 H new ATOM 0 HA CYS A 129 -6.952 3.585 3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.519 3.086 4.909 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.866 1.540 4.161 1.00 0.00 H new ATOM 27 N LYS A 130 -3.972 4.422 1.941 1.00 0.00 N ATOM 28 CA LYS A 130 -3.182 5.556 1.398 1.00 0.00 C ATOM 29 C LYS A 130 -2.244 4.997 0.290 1.00 0.00 C ATOM 30 O LYS A 130 -1.534 4.006 0.501 1.00 0.00 O ATOM 31 CB LYS A 130 -2.395 6.249 2.549 1.00 0.00 C ATOM 32 CG LYS A 130 -1.556 7.495 2.176 1.00 0.00 C ATOM 33 CD LYS A 130 -2.371 8.709 1.685 1.00 0.00 C ATOM 34 CE LYS A 130 -1.478 9.917 1.348 1.00 0.00 C ATOM 35 NZ LYS A 130 -2.277 11.061 0.874 1.00 0.00 N ATOM 0 H LYS A 130 -3.440 3.554 2.001 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.828 6.316 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.109 6.540 3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.727 5.512 2.994 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.974 7.796 3.047 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.845 7.216 1.398 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.943 8.426 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.090 8.995 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.910 10.209 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.755 9.635 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -1.646 11.858 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.800 10.788 0.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -2.950 11.345 1.614 1.00 0.00 H new ATOM 49 N SER A 131 -2.215 5.673 -0.877 1.00 0.00 N ATOM 50 CA SER A 131 -1.322 5.304 -2.007 1.00 0.00 C ATOM 51 C SER A 131 0.131 5.775 -1.707 1.00 0.00 C ATOM 52 O SER A 131 0.453 6.966 -1.777 1.00 0.00 O ATOM 53 CB SER A 131 -1.870 5.884 -3.333 1.00 0.00 C ATOM 54 OG SER A 131 -1.979 7.305 -3.308 1.00 0.00 O ATOM 0 H SER A 131 -2.803 6.485 -1.067 1.00 0.00 H new ATOM 0 HA SER A 131 -1.297 4.220 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.215 5.588 -4.152 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.850 5.452 -3.536 1.00 0.00 H new ATOM 0 HG SER A 131 -1.238 7.681 -2.788 1.00 0.00 H new ATOM 60 N THR A 132 0.974 4.804 -1.322 1.00 0.00 N ATOM 61 CA THR A 132 2.371 5.053 -0.887 1.00 0.00 C ATOM 62 C THR A 132 3.208 3.904 -1.509 1.00 0.00 C ATOM 63 O THR A 132 3.203 2.781 -0.999 1.00 0.00 O ATOM 64 CB THR A 132 2.423 5.114 0.674 1.00 0.00 C ATOM 65 OG1 THR A 132 1.660 6.223 1.137 1.00 0.00 O ATOM 66 CG2 THR A 132 3.832 5.271 1.266 1.00 0.00 C ATOM 0 H THR A 132 0.712 3.818 -1.301 1.00 0.00 H new ATOM 0 HA THR A 132 2.776 6.008 -1.222 1.00 0.00 H new ATOM 0 HB THR A 132 2.026 4.153 1.003 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.693 6.257 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.768 5.304 2.354 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.450 4.425 0.964 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.279 6.196 0.901 1.00 0.00 H new ATOM 74 N GLN A 133 3.927 4.192 -2.610 1.00 0.00 N ATOM 75 CA GLN A 133 4.749 3.172 -3.323 1.00 0.00 C ATOM 76 C GLN A 133 6.208 3.240 -2.784 1.00 0.00 C ATOM 77 O GLN A 133 7.057 3.960 -3.320 1.00 0.00 O ATOM 78 CB GLN A 133 4.666 3.395 -4.860 1.00 0.00 C ATOM 79 CG GLN A 133 3.266 3.138 -5.470 1.00 0.00 C ATOM 80 CD GLN A 133 3.233 3.311 -6.997 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.562 2.395 -7.750 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.836 4.477 -7.486 1.00 0.00 N ATOM 0 H GLN A 133 3.961 5.120 -3.032 1.00 0.00 H new ATOM 0 HA GLN A 133 4.366 2.169 -3.134 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.963 4.420 -5.083 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.388 2.741 -5.349 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.946 2.127 -5.218 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.548 3.822 -5.017 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.565 5.230 -6.853 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.801 4.622 -8.495 1.00 0.00 H new ATOM 91 N ASP A 134 6.462 2.507 -1.680 1.00 0.00 N ATOM 92 CA ASP A 134 7.776 2.504 -0.974 1.00 0.00 C ATOM 93 C ASP A 134 8.186 1.051 -0.541 1.00 0.00 C ATOM 94 O ASP A 134 7.294 0.229 -0.295 1.00 0.00 O ATOM 95 CB ASP A 134 7.706 3.417 0.287 1.00 0.00 C ATOM 96 CG ASP A 134 7.747 4.922 -0.025 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.682 5.514 -0.307 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.849 5.514 0.002 1.00 0.00 O ATOM 0 H ASP A 134 5.767 1.898 -1.247 1.00 0.00 H new ATOM 0 HA ASP A 134 8.528 2.885 -1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.789 3.195 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.538 3.171 0.947 1.00 0.00 H new ATOM 103 N PRO A 135 9.499 0.694 -0.363 1.00 0.00 N ATOM 104 CA PRO A 135 9.927 -0.634 0.175 1.00 0.00 C ATOM 105 C PRO A 135 9.356 -1.093 1.555 1.00 0.00 C ATOM 106 O PRO A 135 9.069 -2.282 1.718 1.00 0.00 O ATOM 107 CB PRO A 135 11.464 -0.515 0.213 1.00 0.00 C ATOM 108 CG PRO A 135 11.814 0.537 -0.836 1.00 0.00 C ATOM 109 CD PRO A 135 10.649 1.524 -0.779 1.00 0.00 C ATOM 0 HA PRO A 135 9.524 -1.419 -0.465 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.811 -0.215 1.202 1.00 0.00 H new ATOM 0 HB3 PRO A 135 11.938 -1.470 -0.014 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.762 1.026 -0.609 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.913 0.094 -1.827 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.840 2.327 -0.067 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.474 1.992 -1.748 1.00 0.00 H new ATOM 117 N MET A 136 9.168 -0.165 2.518 1.00 0.00 N ATOM 118 CA MET A 136 8.533 -0.470 3.837 1.00 0.00 C ATOM 119 C MET A 136 6.972 -0.628 3.814 1.00 0.00 C ATOM 120 O MET A 136 6.423 -1.195 4.763 1.00 0.00 O ATOM 121 CB MET A 136 8.923 0.640 4.853 1.00 0.00 C ATOM 122 CG MET A 136 10.412 0.690 5.241 1.00 0.00 C ATOM 123 SD MET A 136 10.668 2.015 6.438 1.00 0.00 S ATOM 124 CE MET A 136 12.452 1.904 6.674 1.00 0.00 C ATOM 0 H MET A 136 9.446 0.811 2.414 1.00 0.00 H new ATOM 0 HA MET A 136 8.915 -1.448 4.128 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.642 1.606 4.434 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.334 0.502 5.760 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.722 -0.265 5.666 1.00 0.00 H new ATOM 0 HG3 MET A 136 11.025 0.859 4.356 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.772 2.661 7.390 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.708 0.915 7.053 1.00 0.00 H new ATOM 0 HE3 MET A 136 12.956 2.069 5.722 1.00 0.00 H new ATOM 134 N PHE A 137 6.268 -0.164 2.760 1.00 0.00 N ATOM 135 CA PHE A 137 4.799 -0.336 2.604 1.00 0.00 C ATOM 136 C PHE A 137 4.460 -1.796 2.175 1.00 0.00 C ATOM 137 O PHE A 137 5.115 -2.370 1.297 1.00 0.00 O ATOM 138 CB PHE A 137 4.306 0.699 1.551 1.00 0.00 C ATOM 139 CG PHE A 137 2.784 0.749 1.305 1.00 0.00 C ATOM 140 CD1 PHE A 137 1.959 1.526 2.125 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.223 0.068 0.216 1.00 0.00 C ATOM 142 CE1 PHE A 137 0.599 1.640 1.845 1.00 0.00 C ATOM 143 CE2 PHE A 137 0.864 0.187 -0.063 1.00 0.00 C ATOM 144 CZ PHE A 137 0.057 0.980 0.747 1.00 0.00 C ATOM 0 H PHE A 137 6.700 0.343 1.988 1.00 0.00 H new ATOM 0 HA PHE A 137 4.291 -0.161 3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.635 1.690 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.799 0.485 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.378 2.039 2.978 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.848 -0.552 -0.410 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.035 2.241 2.481 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.437 -0.335 -0.906 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.994 1.083 0.522 1.00 0.00 H new ATOM 154 N THR A 138 3.405 -2.353 2.794 1.00 0.00 N ATOM 155 CA THR A 138 2.879 -3.706 2.462 1.00 0.00 C ATOM 156 C THR A 138 1.633 -3.524 1.525 1.00 0.00 C ATOM 157 O THR A 138 0.615 -3.014 2.012 1.00 0.00 O ATOM 158 CB THR A 138 2.515 -4.527 3.739 1.00 0.00 C ATOM 159 OG1 THR A 138 1.634 -3.801 4.595 1.00 0.00 O ATOM 160 CG2 THR A 138 3.742 -4.949 4.566 1.00 0.00 C ATOM 0 H THR A 138 2.887 -1.886 3.539 1.00 0.00 H new ATOM 0 HA THR A 138 3.653 -4.279 1.952 1.00 0.00 H new ATOM 0 HB THR A 138 2.027 -5.426 3.362 1.00 0.00 H new ATOM 0 HG1 THR A 138 0.997 -3.291 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.416 -5.516 5.438 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.397 -5.570 3.954 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.284 -4.061 4.892 1.00 0.00 H new ATOM 168 N PRO A 139 1.633 -3.920 0.214 1.00 0.00 N ATOM 169 CA PRO A 139 0.444 -3.792 -0.678 1.00 0.00 C ATOM 170 C PRO A 139 -0.860 -4.537 -0.261 1.00 0.00 C ATOM 171 O PRO A 139 -1.946 -3.962 -0.365 1.00 0.00 O ATOM 172 CB PRO A 139 0.976 -4.265 -2.048 1.00 0.00 C ATOM 173 CG PRO A 139 2.488 -4.074 -1.983 1.00 0.00 C ATOM 174 CD PRO A 139 2.835 -4.357 -0.523 1.00 0.00 C ATOM 0 HA PRO A 139 0.084 -2.764 -0.652 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.719 -5.309 -2.230 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.541 -3.683 -2.861 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.006 -4.758 -2.656 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.775 -3.063 -2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.043 -5.414 -0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.721 -3.805 -0.208 1.00 0.00 H new ATOM 182 N LYS A 140 -0.739 -5.789 0.220 1.00 0.00 N ATOM 183 CA LYS A 140 -1.891 -6.638 0.628 1.00 0.00 C ATOM 184 C LYS A 140 -2.520 -6.090 1.943 1.00 0.00 C ATOM 185 O LYS A 140 -1.846 -5.970 2.973 1.00 0.00 O ATOM 186 CB LYS A 140 -1.449 -8.118 0.822 1.00 0.00 C ATOM 187 CG LYS A 140 -1.154 -8.941 -0.456 1.00 0.00 C ATOM 188 CD LYS A 140 0.224 -8.697 -1.109 1.00 0.00 C ATOM 189 CE LYS A 140 0.454 -9.578 -2.350 1.00 0.00 C ATOM 190 NZ LYS A 140 1.768 -9.311 -2.963 1.00 0.00 N ATOM 0 H LYS A 140 0.163 -6.249 0.340 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.638 -6.606 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.553 -8.125 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -2.229 -8.633 1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.236 -10.000 -0.211 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -1.928 -8.723 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 140 0.307 -7.648 -1.392 1.00 0.00 H new ATOM 0 HD3 LYS A 140 1.008 -8.893 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 140 0.389 -10.629 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -0.334 -9.394 -3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.892 -9.920 -3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 1.820 -8.313 -3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 2.520 -9.511 -2.273 1.00 0.00 H new ATOM 204 N GLY A 141 -3.816 -5.748 1.863 1.00 0.00 N ATOM 205 CA GLY A 141 -4.556 -5.088 2.970 1.00 0.00 C ATOM 206 C GLY A 141 -4.785 -3.558 2.816 1.00 0.00 C ATOM 207 O GLY A 141 -5.759 -3.057 3.384 1.00 0.00 O ATOM 0 H GLY A 141 -4.386 -5.917 1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.527 -5.573 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -4.013 -5.263 3.899 1.00 0.00 H new ATOM 211 N CYS A 142 -3.928 -2.827 2.070 1.00 0.00 N ATOM 212 CA CYS A 142 -4.107 -1.381 1.790 1.00 0.00 C ATOM 213 C CYS A 142 -4.229 -1.237 0.242 1.00 0.00 C ATOM 214 O CYS A 142 -5.260 -1.643 -0.305 1.00 0.00 O ATOM 215 CB CYS A 142 -2.989 -0.594 2.515 1.00 0.00 C ATOM 216 SG CYS A 142 -3.155 1.167 2.175 1.00 0.00 S ATOM 0 H CYS A 142 -3.090 -3.222 1.643 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.018 -0.936 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.045 -0.772 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.012 -0.946 2.184 1.00 0.00 H new ATOM 221 N ASP A 143 -3.220 -0.689 -0.466 1.00 0.00 N ATOM 222 CA ASP A 143 -3.281 -0.467 -1.938 1.00 0.00 C ATOM 223 C ASP A 143 -2.528 -1.634 -2.631 1.00 0.00 C ATOM 224 O ASP A 143 -1.295 -1.628 -2.720 1.00 0.00 O ATOM 225 CB ASP A 143 -2.675 0.918 -2.306 1.00 0.00 C ATOM 226 CG ASP A 143 -3.546 2.129 -1.928 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.806 2.343 -0.724 1.00 0.00 O ATOM 228 OD2 ASP A 143 -3.969 2.876 -2.838 1.00 0.00 O ATOM 0 H ASP A 143 -2.342 -0.387 -0.043 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.315 -0.455 -2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.708 1.017 -1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.490 0.943 -3.380 1.00 0.00 H new ATOM 233 N ASN A 144 -3.294 -2.636 -3.104 1.00 0.00 N ATOM 234 CA ASN A 144 -2.735 -3.857 -3.737 1.00 0.00 C ATOM 235 C ASN A 144 -2.799 -3.706 -5.274 1.00 0.00 C ATOM 236 O ASN A 144 -1.726 -3.562 -5.901 1.00 0.00 O ATOM 237 CB ASN A 144 -3.500 -5.101 -3.204 1.00 0.00 C ATOM 238 CG ASN A 144 -2.811 -6.446 -3.511 1.00 0.00 C ATOM 239 OD1 ASN A 144 -1.688 -6.702 -3.076 1.00 0.00 O ATOM 240 ND2 ASN A 144 -3.460 -7.329 -4.253 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.907 -3.731 -5.859 1.00 0.00 O ATOM 0 H ASN A 144 -4.313 -2.627 -3.061 1.00 0.00 H new ATOM 0 HA ASN A 144 -1.685 -3.995 -3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.620 -5.005 -2.125 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -4.501 -5.111 -3.636 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -3.030 -8.229 -4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -4.390 -7.110 -4.610 1.00 0.00 H new TER 248 ASN A 144