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 Set 1.1: A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 131 SER OG : rot 33:sc= 0.294 USER MOD Single : A 133 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 180:sc= 0 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) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -7.825 -0.783 -1.566 1.00 0.00 C HETATM 2 O ACE A 127 -6.914 -0.169 -2.129 1.00 0.00 O HETATM 3 CH3 ACE A 127 -7.755 -2.304 -1.429 1.00 0.00 C HETATM 0 H1 ACE A 127 -7.769 -2.575 -0.373 1.00 0.00 H new HETATM 0 H2 ACE A 127 -8.611 -2.754 -1.931 1.00 0.00 H new HETATM 0 H3 ACE A 127 -6.834 -2.668 -1.885 1.00 0.00 H new ATOM 7 N ALA A 128 -8.912 -0.198 -1.032 1.00 0.00 N ATOM 8 CA ALA A 128 -9.138 1.272 -1.062 1.00 0.00 C ATOM 9 C ALA A 128 -8.410 1.946 0.136 1.00 0.00 C ATOM 10 O ALA A 128 -8.896 1.944 1.273 1.00 0.00 O ATOM 11 CB ALA A 128 -10.656 1.540 -1.040 1.00 0.00 C ATOM 0 H ALA A 128 -9.657 -0.719 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.725 1.704 -1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.836 2.615 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.120 1.077 -1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -11.087 1.118 -0.132 1.00 0.00 H new ATOM 17 N CYS A 129 -7.206 2.470 -0.150 1.00 0.00 N ATOM 18 CA CYS A 129 -6.284 3.037 0.870 1.00 0.00 C ATOM 19 C CYS A 129 -5.603 4.338 0.349 1.00 0.00 C ATOM 20 O CYS A 129 -5.631 4.658 -0.846 1.00 0.00 O ATOM 21 CB CYS A 129 -5.263 1.915 1.171 1.00 0.00 C ATOM 22 SG CYS A 129 -4.208 2.268 2.587 1.00 0.00 S ATOM 0 H CYS A 129 -6.835 2.516 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 129 -6.809 3.336 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.800 0.984 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.638 1.758 0.292 1.00 0.00 H new ATOM 27 N LYS A 130 -4.948 5.077 1.267 1.00 0.00 N ATOM 28 CA LYS A 130 -4.168 6.301 0.924 1.00 0.00 C ATOM 29 C LYS A 130 -2.865 5.895 0.171 1.00 0.00 C ATOM 30 O LYS A 130 -2.089 5.065 0.658 1.00 0.00 O ATOM 31 CB LYS A 130 -3.895 7.091 2.237 1.00 0.00 C ATOM 32 CG LYS A 130 -3.357 8.536 2.086 1.00 0.00 C ATOM 33 CD LYS A 130 -1.826 8.660 1.936 1.00 0.00 C ATOM 34 CE LYS A 130 -1.355 10.120 1.812 1.00 0.00 C ATOM 35 NZ LYS A 130 0.108 10.201 1.653 1.00 0.00 N ATOM 0 H LYS A 130 -4.939 4.851 2.262 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.724 6.954 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -4.823 7.132 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -3.180 6.523 2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.828 8.992 1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.668 9.114 2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -1.343 8.199 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.506 8.104 1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.842 10.590 0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.658 10.678 2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.394 11.198 1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.571 9.774 2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.393 9.688 0.794 1.00 0.00 H new ATOM 49 N SER A 131 -2.651 6.499 -1.016 1.00 0.00 N ATOM 50 CA SER A 131 -1.517 6.166 -1.919 1.00 0.00 C ATOM 51 C SER A 131 -0.138 6.567 -1.318 1.00 0.00 C ATOM 52 O SER A 131 0.209 7.749 -1.216 1.00 0.00 O ATOM 53 CB SER A 131 -1.756 6.820 -3.302 1.00 0.00 C ATOM 54 OG SER A 131 -1.819 8.243 -3.232 1.00 0.00 O ATOM 0 H SER A 131 -3.258 7.233 -1.381 1.00 0.00 H new ATOM 0 HA SER A 131 -1.480 5.083 -2.039 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.955 6.528 -3.981 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.686 6.439 -3.724 1.00 0.00 H new ATOM 0 HG SER A 131 -1.222 8.562 -2.523 1.00 0.00 H new ATOM 60 N THR A 132 0.609 5.537 -0.894 1.00 0.00 N ATOM 61 CA THR A 132 1.935 5.687 -0.244 1.00 0.00 C ATOM 62 C THR A 132 2.759 4.479 -0.763 1.00 0.00 C ATOM 63 O THR A 132 2.647 3.378 -0.217 1.00 0.00 O ATOM 64 CB THR A 132 1.765 5.728 1.310 1.00 0.00 C ATOM 65 OG1 THR A 132 1.002 6.871 1.682 1.00 0.00 O ATOM 66 CG2 THR A 132 3.088 5.808 2.087 1.00 0.00 C ATOM 0 H THR A 132 0.314 4.565 -0.990 1.00 0.00 H new ATOM 0 HA THR A 132 2.449 6.618 -0.485 1.00 0.00 H new ATOM 0 HB THR A 132 1.274 4.790 1.567 1.00 0.00 H new ATOM 0 HG1 THR A 132 0.897 6.891 2.656 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.881 5.832 3.157 1.00 0.00 H new ATOM 0 HG22 THR A 132 3.699 4.936 1.856 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.624 6.713 1.801 1.00 0.00 H new ATOM 74 N GLN A 133 3.559 4.682 -1.828 1.00 0.00 N ATOM 75 CA GLN A 133 4.326 3.581 -2.477 1.00 0.00 C ATOM 76 C GLN A 133 5.838 3.821 -2.217 1.00 0.00 C ATOM 77 O GLN A 133 6.482 4.633 -2.890 1.00 0.00 O ATOM 78 CB GLN A 133 3.990 3.481 -3.995 1.00 0.00 C ATOM 79 CG GLN A 133 2.500 3.266 -4.376 1.00 0.00 C ATOM 80 CD GLN A 133 1.787 2.071 -3.716 1.00 0.00 C ATOM 81 OE1 GLN A 133 1.053 2.233 -2.742 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.979 0.862 -4.223 1.00 0.00 N ATOM 0 H GLN A 133 3.696 5.595 -2.263 1.00 0.00 H new ATOM 0 HA GLN A 133 4.044 2.620 -2.046 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.335 4.395 -4.479 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.569 2.659 -4.416 1.00 0.00 H new ATOM 0 HG2 GLN A 133 1.950 4.173 -4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.439 3.145 -5.458 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.590 0.739 -5.031 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.516 0.055 -3.806 1.00 0.00 H new ATOM 91 N ASP A 134 6.373 3.117 -1.204 1.00 0.00 N ATOM 92 CA ASP A 134 7.793 3.244 -0.759 1.00 0.00 C ATOM 93 C ASP A 134 8.538 1.860 -0.804 1.00 0.00 C ATOM 94 O ASP A 134 7.871 0.818 -0.834 1.00 0.00 O ATOM 95 CB ASP A 134 7.813 3.820 0.689 1.00 0.00 C ATOM 96 CG ASP A 134 7.425 5.304 0.785 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.312 6.173 0.632 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.232 5.604 1.005 1.00 0.00 O ATOM 0 H ASP A 134 5.839 2.438 -0.661 1.00 0.00 H new ATOM 0 HA ASP A 134 8.317 3.916 -1.439 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.131 3.237 1.309 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.812 3.690 1.105 1.00 0.00 H new ATOM 103 N PRO A 135 9.906 1.768 -0.762 1.00 0.00 N ATOM 104 CA PRO A 135 10.640 0.469 -0.670 1.00 0.00 C ATOM 105 C PRO A 135 10.274 -0.481 0.518 1.00 0.00 C ATOM 106 O PRO A 135 10.149 -1.689 0.301 1.00 0.00 O ATOM 107 CB PRO A 135 12.118 0.909 -0.631 1.00 0.00 C ATOM 108 CG PRO A 135 12.151 2.271 -1.322 1.00 0.00 C ATOM 109 CD PRO A 135 10.820 2.916 -0.935 1.00 0.00 C ATOM 0 HA PRO A 135 10.369 -0.168 -1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.481 0.979 0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.756 0.191 -1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.997 2.869 -0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.245 2.168 -2.403 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.910 3.497 -0.017 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.465 3.596 -1.710 1.00 0.00 H new ATOM 117 N MET A 136 10.073 0.061 1.738 1.00 0.00 N ATOM 118 CA MET A 136 9.588 -0.725 2.915 1.00 0.00 C ATOM 119 C MET A 136 8.037 -0.979 2.976 1.00 0.00 C ATOM 120 O MET A 136 7.600 -1.746 3.840 1.00 0.00 O ATOM 121 CB MET A 136 10.050 -0.001 4.214 1.00 0.00 C ATOM 122 CG MET A 136 11.570 -0.001 4.470 1.00 0.00 C ATOM 123 SD MET A 136 11.941 0.857 6.017 1.00 0.00 S ATOM 124 CE MET A 136 11.733 -0.459 7.236 1.00 0.00 C ATOM 0 H MET A 136 10.238 1.046 1.944 1.00 0.00 H new ATOM 0 HA MET A 136 10.026 -1.718 2.812 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.706 1.033 4.175 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.556 -0.469 5.065 1.00 0.00 H new ATOM 0 HG2 MET A 136 11.939 -1.026 4.516 1.00 0.00 H new ATOM 0 HG3 MET A 136 12.086 0.486 3.642 1.00 0.00 H new ATOM 0 HE1 MET A 136 11.932 -0.066 8.233 1.00 0.00 H new ATOM 0 HE2 MET A 136 10.712 -0.837 7.192 1.00 0.00 H new ATOM 0 HE3 MET A 136 12.430 -1.269 7.020 1.00 0.00 H new ATOM 134 N PHE A 137 7.214 -0.385 2.083 1.00 0.00 N ATOM 135 CA PHE A 137 5.740 -0.577 2.052 1.00 0.00 C ATOM 136 C PHE A 137 5.353 -1.975 1.480 1.00 0.00 C ATOM 137 O PHE A 137 5.919 -2.440 0.484 1.00 0.00 O ATOM 138 CB PHE A 137 5.140 0.581 1.199 1.00 0.00 C ATOM 139 CG PHE A 137 3.609 0.602 1.038 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.790 1.094 2.060 1.00 0.00 C ATOM 141 CD2 PHE A 137 3.024 0.134 -0.146 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.407 1.125 1.896 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.643 0.164 -0.305 1.00 0.00 C ATOM 144 CZ PHE A 137 0.837 0.664 0.712 1.00 0.00 C ATOM 0 H PHE A 137 7.553 0.246 1.357 1.00 0.00 H new ATOM 0 HA PHE A 137 5.334 -0.549 3.063 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.448 1.527 1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.586 0.537 0.205 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.231 1.451 2.979 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.648 -0.252 -0.938 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.777 1.506 2.686 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.196 -0.201 -1.218 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.235 0.695 0.583 1.00 0.00 H new ATOM 154 N THR A 138 4.345 -2.596 2.118 1.00 0.00 N ATOM 155 CA THR A 138 3.765 -3.891 1.676 1.00 0.00 C ATOM 156 C THR A 138 2.390 -3.572 0.987 1.00 0.00 C ATOM 157 O THR A 138 1.474 -3.144 1.701 1.00 0.00 O ATOM 158 CB THR A 138 3.621 -4.855 2.895 1.00 0.00 C ATOM 159 OG1 THR A 138 4.897 -5.074 3.490 1.00 0.00 O ATOM 160 CG2 THR A 138 3.057 -6.242 2.530 1.00 0.00 C ATOM 0 H THR A 138 3.904 -2.219 2.957 1.00 0.00 H new ATOM 0 HA THR A 138 4.410 -4.401 0.961 1.00 0.00 H new ATOM 0 HB THR A 138 2.921 -4.364 3.571 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.802 -5.678 4.256 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.987 -6.854 3.429 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.066 -6.128 2.090 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.719 -6.726 1.812 1.00 0.00 H new ATOM 168 N PRO A 139 2.176 -3.782 -0.349 1.00 0.00 N ATOM 169 CA PRO A 139 0.858 -3.567 -1.018 1.00 0.00 C ATOM 170 C PRO A 139 -0.395 -4.295 -0.443 1.00 0.00 C ATOM 171 O PRO A 139 -1.461 -3.682 -0.350 1.00 0.00 O ATOM 172 CB PRO A 139 1.147 -3.968 -2.480 1.00 0.00 C ATOM 173 CG PRO A 139 2.639 -3.713 -2.669 1.00 0.00 C ATOM 174 CD PRO A 139 3.248 -4.084 -1.318 1.00 0.00 C ATOM 0 HA PRO A 139 0.543 -2.535 -0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.899 -5.014 -2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.554 -3.376 -3.177 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.050 -4.323 -3.474 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.837 -2.672 -2.925 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.533 -5.136 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.147 -3.503 -1.112 1.00 0.00 H new ATOM 182 N LYS A 140 -0.251 -5.571 -0.037 1.00 0.00 N ATOM 183 CA LYS A 140 -1.348 -6.377 0.560 1.00 0.00 C ATOM 184 C LYS A 140 -1.697 -5.847 1.985 1.00 0.00 C ATOM 185 O LYS A 140 -0.836 -5.782 2.871 1.00 0.00 O ATOM 186 CB LYS A 140 -0.911 -7.867 0.567 1.00 0.00 C ATOM 187 CG LYS A 140 -2.042 -8.867 0.902 1.00 0.00 C ATOM 188 CD LYS A 140 -1.620 -10.351 0.897 1.00 0.00 C ATOM 189 CE LYS A 140 -1.313 -10.924 -0.501 1.00 0.00 C ATOM 190 NZ LYS A 140 -0.983 -12.359 -0.435 1.00 0.00 N ATOM 0 H LYS A 140 0.630 -6.079 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.259 -6.288 -0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.501 -8.117 -0.412 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.106 -7.993 1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -2.444 -8.622 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -2.851 -8.732 0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.737 -10.466 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -2.414 -10.943 1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -2.174 -10.777 -1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -0.480 -10.378 -0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.782 -12.713 -1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -0.147 -12.495 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.788 -12.882 -0.034 1.00 0.00 H new ATOM 204 N GLY A 141 -2.971 -5.460 2.158 1.00 0.00 N ATOM 205 CA GLY A 141 -3.466 -4.801 3.394 1.00 0.00 C ATOM 206 C GLY A 141 -3.758 -3.278 3.280 1.00 0.00 C ATOM 207 O GLY A 141 -4.597 -2.792 4.044 1.00 0.00 O ATOM 0 H GLY A 141 -3.693 -5.592 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.380 -5.304 3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.730 -4.952 4.183 1.00 0.00 H new ATOM 211 N CYS A 142 -3.101 -2.534 2.362 1.00 0.00 N ATOM 212 CA CYS A 142 -3.386 -1.099 2.109 1.00 0.00 C ATOM 213 C CYS A 142 -3.680 -0.964 0.588 1.00 0.00 C ATOM 214 O CYS A 142 -4.827 -1.207 0.197 1.00 0.00 O ATOM 215 CB CYS A 142 -2.253 -0.227 2.710 1.00 0.00 C ATOM 216 SG CYS A 142 -2.390 1.511 2.216 1.00 0.00 S ATOM 0 H CYS A 142 -2.357 -2.910 1.774 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.271 -0.716 2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.281 -0.297 3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.287 -0.619 2.390 1.00 0.00 H new ATOM 221 N ASP A 143 -2.703 -0.589 -0.266 1.00 0.00 N ATOM 222 CA ASP A 143 -2.951 -0.330 -1.713 1.00 0.00 C ATOM 223 C ASP A 143 -2.746 -1.647 -2.512 1.00 0.00 C ATOM 224 O ASP A 143 -1.624 -1.986 -2.901 1.00 0.00 O ATOM 225 CB ASP A 143 -2.019 0.803 -2.233 1.00 0.00 C ATOM 226 CG ASP A 143 -2.267 2.193 -1.624 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.299 2.824 -1.943 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.424 2.657 -0.826 1.00 0.00 O ATOM 0 H ASP A 143 -1.732 -0.457 0.016 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.978 0.006 -1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.985 0.518 -2.037 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.130 0.874 -3.315 1.00 0.00 H new ATOM 233 N ASN A 144 -3.851 -2.386 -2.724 1.00 0.00 N ATOM 234 CA ASN A 144 -3.839 -3.692 -3.430 1.00 0.00 C ATOM 235 C ASN A 144 -4.833 -3.596 -4.609 1.00 0.00 C ATOM 236 O ASN A 144 -4.373 -3.543 -5.772 1.00 0.00 O ATOM 237 CB ASN A 144 -4.168 -4.827 -2.419 1.00 0.00 C ATOM 238 CG ASN A 144 -3.987 -6.257 -2.964 1.00 0.00 C ATOM 239 OD1 ASN A 144 -4.938 -6.888 -3.426 1.00 0.00 O ATOM 240 ND2 ASN A 144 -2.776 -6.794 -2.927 1.00 0.00 N ATOM 241 OXT ASN A 144 -6.067 -3.574 -4.388 1.00 0.00 O ATOM 0 H ASN A 144 -4.779 -2.099 -2.413 1.00 0.00 H new ATOM 0 HA ASN A 144 -2.859 -3.933 -3.842 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.534 -4.706 -1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.199 -4.709 -2.086 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -2.626 -7.738 -3.283 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -1.994 -6.263 -2.542 1.00 0.00 H new TER 248 ASN A 144