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 31:sc= 0.327 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0.019) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 41:sc= 0.32 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 -10.140 1.098 3.284 1.00 0.00 C HETATM 2 O ACE A 127 -9.573 0.546 2.337 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.857 0.265 4.347 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.408 0.455 5.322 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.912 0.539 4.373 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.763 -0.793 4.105 1.00 0.00 H new ATOM 7 N ALA A 128 -10.176 2.427 3.469 1.00 0.00 N ATOM 8 CA ALA A 128 -9.538 3.389 2.535 1.00 0.00 C ATOM 9 C ALA A 128 -8.102 3.727 3.022 1.00 0.00 C ATOM 10 O ALA A 128 -7.912 4.515 3.955 1.00 0.00 O ATOM 11 CB ALA A 128 -10.423 4.648 2.440 1.00 0.00 C ATOM 0 H ALA A 128 -10.642 2.870 4.261 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.448 2.953 1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.966 5.364 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.410 4.372 2.069 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.520 5.100 3.427 1.00 0.00 H new ATOM 17 N CYS A 129 -7.101 3.099 2.378 1.00 0.00 N ATOM 18 CA CYS A 129 -5.669 3.266 2.732 1.00 0.00 C ATOM 19 C CYS A 129 -4.952 4.299 1.814 1.00 0.00 C ATOM 20 O CYS A 129 -5.330 4.509 0.655 1.00 0.00 O ATOM 21 CB CYS A 129 -4.997 1.882 2.634 1.00 0.00 C ATOM 22 SG CYS A 129 -4.889 1.339 0.920 1.00 0.00 S ATOM 0 H CYS A 129 -7.256 2.461 1.598 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.592 3.660 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -3.999 1.927 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.565 1.155 3.215 1.00 0.00 H new ATOM 27 N LYS A 130 -3.875 4.907 2.345 1.00 0.00 N ATOM 28 CA LYS A 130 -3.024 5.859 1.583 1.00 0.00 C ATOM 29 C LYS A 130 -2.009 5.073 0.698 1.00 0.00 C ATOM 30 O LYS A 130 -1.284 4.199 1.187 1.00 0.00 O ATOM 31 CB LYS A 130 -2.316 6.805 2.596 1.00 0.00 C ATOM 32 CG LYS A 130 -1.406 7.910 2.006 1.00 0.00 C ATOM 33 CD LYS A 130 -2.130 8.973 1.149 1.00 0.00 C ATOM 34 CE LYS A 130 -1.207 10.058 0.559 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.334 9.555 -0.520 1.00 0.00 N ATOM 0 H LYS A 130 -3.566 4.759 3.306 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.628 6.466 0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.083 7.286 3.204 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.714 6.193 3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.896 8.414 2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.637 7.437 1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.648 8.471 0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.892 9.456 1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.817 10.874 0.173 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.588 10.472 1.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.261 10.330 -0.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.272 8.795 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -0.919 9.185 -1.296 1.00 0.00 H new ATOM 49 N SER A 131 -1.959 5.423 -0.601 1.00 0.00 N ATOM 50 CA SER A 131 -1.038 4.793 -1.580 1.00 0.00 C ATOM 51 C SER A 131 0.353 5.489 -1.535 1.00 0.00 C ATOM 52 O SER A 131 0.563 6.556 -2.121 1.00 0.00 O ATOM 53 CB SER A 131 -1.685 4.826 -2.986 1.00 0.00 C ATOM 54 OG SER A 131 -1.949 6.151 -3.442 1.00 0.00 O ATOM 0 H SER A 131 -2.552 6.148 -1.006 1.00 0.00 H new ATOM 0 HA SER A 131 -0.869 3.747 -1.323 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.026 4.327 -3.696 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.617 4.261 -2.965 1.00 0.00 H new ATOM 0 HG SER A 131 -1.279 6.764 -3.073 1.00 0.00 H new ATOM 60 N THR A 132 1.285 4.862 -0.798 1.00 0.00 N ATOM 61 CA THR A 132 2.675 5.361 -0.629 1.00 0.00 C ATOM 62 C THR A 132 3.578 4.102 -0.764 1.00 0.00 C ATOM 63 O THR A 132 3.914 3.464 0.236 1.00 0.00 O ATOM 64 CB THR A 132 2.782 6.118 0.734 1.00 0.00 C ATOM 65 OG1 THR A 132 1.947 7.272 0.706 1.00 0.00 O ATOM 66 CG2 THR A 132 4.195 6.606 1.082 1.00 0.00 C ATOM 0 H THR A 132 1.103 3.992 -0.298 1.00 0.00 H new ATOM 0 HA THR A 132 2.992 6.092 -1.373 1.00 0.00 H new ATOM 0 HB THR A 132 2.481 5.390 1.487 1.00 0.00 H new ATOM 0 HG1 THR A 132 2.014 7.745 1.562 1.00 0.00 H new ATOM 0 HG21 THR A 132 4.176 7.120 2.043 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.871 5.753 1.140 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.543 7.293 0.310 1.00 0.00 H new ATOM 74 N GLN A 133 3.969 3.755 -2.008 1.00 0.00 N ATOM 75 CA GLN A 133 4.675 2.478 -2.306 1.00 0.00 C ATOM 76 C GLN A 133 6.205 2.637 -2.068 1.00 0.00 C ATOM 77 O GLN A 133 6.931 3.232 -2.871 1.00 0.00 O ATOM 78 CB GLN A 133 4.356 2.005 -3.756 1.00 0.00 C ATOM 79 CG GLN A 133 2.953 1.371 -3.965 1.00 0.00 C ATOM 80 CD GLN A 133 1.742 2.316 -3.893 1.00 0.00 C ATOM 81 OE1 GLN A 133 1.088 2.428 -2.858 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.416 3.006 -4.975 1.00 0.00 N ATOM 0 H GLN A 133 3.810 4.339 -2.829 1.00 0.00 H new ATOM 0 HA GLN A 133 4.317 1.705 -1.626 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.452 2.859 -4.426 1.00 0.00 H new ATOM 0 HB3 GLN A 133 5.111 1.278 -4.056 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.944 0.882 -4.939 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.819 0.591 -3.216 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.965 2.906 -5.829 1.00 0.00 H new ATOM 0 HE22 GLN A 133 0.616 3.638 -4.955 1.00 0.00 H new ATOM 91 N ASP A 134 6.648 2.110 -0.914 1.00 0.00 N ATOM 92 CA ASP A 134 8.061 2.167 -0.442 1.00 0.00 C ATOM 93 C ASP A 134 8.547 0.750 0.042 1.00 0.00 C ATOM 94 O ASP A 134 7.710 -0.138 0.251 1.00 0.00 O ATOM 95 CB ASP A 134 8.147 3.204 0.721 1.00 0.00 C ATOM 96 CG ASP A 134 8.152 4.667 0.255 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.064 5.224 -0.009 1.00 0.00 O ATOM 98 OD2 ASP A 134 9.246 5.262 0.142 1.00 0.00 O ATOM 0 H ASP A 134 6.031 1.622 -0.265 1.00 0.00 H new ATOM 0 HA ASP A 134 8.711 2.472 -1.262 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.303 3.051 1.394 1.00 0.00 H new ATOM 0 HB3 ASP A 134 9.053 3.014 1.297 1.00 0.00 H new ATOM 103 N PRO A 135 9.870 0.480 0.283 1.00 0.00 N ATOM 104 CA PRO A 135 10.354 -0.804 0.879 1.00 0.00 C ATOM 105 C PRO A 135 9.733 -1.257 2.241 1.00 0.00 C ATOM 106 O PRO A 135 9.489 -2.454 2.421 1.00 0.00 O ATOM 107 CB PRO A 135 11.877 -0.584 0.978 1.00 0.00 C ATOM 108 CG PRO A 135 12.205 0.439 -0.108 1.00 0.00 C ATOM 109 CD PRO A 135 10.984 1.359 -0.131 1.00 0.00 C ATOM 0 HA PRO A 135 10.041 -1.637 0.250 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.158 -0.215 1.964 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.421 -1.515 0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.116 0.990 0.125 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.361 -0.041 -1.074 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.104 2.200 0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.816 1.776 -1.124 1.00 0.00 H new ATOM 117 N MET A 136 9.443 -0.313 3.161 1.00 0.00 N ATOM 118 CA MET A 136 8.692 -0.595 4.422 1.00 0.00 C ATOM 119 C MET A 136 7.141 -0.790 4.266 1.00 0.00 C ATOM 120 O MET A 136 6.522 -1.392 5.149 1.00 0.00 O ATOM 121 CB MET A 136 9.015 0.530 5.450 1.00 0.00 C ATOM 122 CG MET A 136 8.563 1.966 5.106 1.00 0.00 C ATOM 123 SD MET A 136 9.104 3.096 6.403 1.00 0.00 S ATOM 124 CE MET A 136 8.496 4.663 5.747 1.00 0.00 C ATOM 0 H MET A 136 9.717 0.664 3.060 1.00 0.00 H new ATOM 0 HA MET A 136 9.035 -1.568 4.772 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.562 0.255 6.402 1.00 0.00 H new ATOM 0 HB3 MET A 136 10.094 0.545 5.603 1.00 0.00 H new ATOM 0 HG2 MET A 136 8.982 2.270 4.147 1.00 0.00 H new ATOM 0 HG3 MET A 136 7.478 2.003 5.006 1.00 0.00 H new ATOM 0 HE1 MET A 136 8.751 5.469 6.435 1.00 0.00 H new ATOM 0 HE2 MET A 136 8.956 4.855 4.778 1.00 0.00 H new ATOM 0 HE3 MET A 136 7.413 4.613 5.631 1.00 0.00 H new ATOM 134 N PHE A 137 6.529 -0.304 3.167 1.00 0.00 N ATOM 135 CA PHE A 137 5.086 -0.485 2.860 1.00 0.00 C ATOM 136 C PHE A 137 4.832 -1.891 2.237 1.00 0.00 C ATOM 137 O PHE A 137 5.648 -2.405 1.462 1.00 0.00 O ATOM 138 CB PHE A 137 4.687 0.657 1.883 1.00 0.00 C ATOM 139 CG PHE A 137 3.202 0.775 1.490 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.326 1.539 2.268 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.751 0.242 0.275 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.033 1.797 1.820 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.457 0.498 -0.169 1.00 0.00 C ATOM 144 CZ PHE A 137 0.605 1.290 0.596 1.00 0.00 C ATOM 0 H PHE A 137 7.025 0.233 2.455 1.00 0.00 H new ATOM 0 HA PHE A 137 4.479 -0.435 3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.992 1.603 2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.268 0.535 0.969 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.654 1.930 3.220 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.411 -0.371 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.362 2.391 2.423 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.114 0.083 -1.105 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.390 1.512 0.239 1.00 0.00 H new ATOM 154 N THR A 138 3.670 -2.475 2.576 1.00 0.00 N ATOM 155 CA THR A 138 3.234 -3.794 2.043 1.00 0.00 C ATOM 156 C THR A 138 1.983 -3.556 1.128 1.00 0.00 C ATOM 157 O THR A 138 0.890 -3.363 1.674 1.00 0.00 O ATOM 158 CB THR A 138 2.944 -4.819 3.186 1.00 0.00 C ATOM 159 OG1 THR A 138 2.025 -4.292 4.141 1.00 0.00 O ATOM 160 CG2 THR A 138 4.208 -5.271 3.942 1.00 0.00 C ATOM 0 H THR A 138 3.003 -2.055 3.224 1.00 0.00 H new ATOM 0 HA THR A 138 4.037 -4.238 1.454 1.00 0.00 H new ATOM 0 HB THR A 138 2.517 -5.684 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.311 -3.808 3.676 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.932 -5.982 4.721 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.898 -5.747 3.245 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.690 -4.405 4.396 1.00 0.00 H new ATOM 168 N PRO A 139 2.064 -3.581 -0.240 1.00 0.00 N ATOM 169 CA PRO A 139 0.874 -3.436 -1.132 1.00 0.00 C ATOM 170 C PRO A 139 -0.272 -4.493 -1.062 1.00 0.00 C ATOM 171 O PRO A 139 -1.371 -4.203 -1.537 1.00 0.00 O ATOM 172 CB PRO A 139 1.503 -3.415 -2.540 1.00 0.00 C ATOM 173 CG PRO A 139 2.937 -2.935 -2.339 1.00 0.00 C ATOM 174 CD PRO A 139 3.334 -3.534 -0.992 1.00 0.00 C ATOM 0 HA PRO A 139 0.326 -2.549 -0.816 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.481 -4.405 -2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.955 -2.747 -3.205 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.591 -3.281 -3.139 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.997 -1.847 -2.327 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.767 -4.527 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.077 -2.919 -0.484 1.00 0.00 H new ATOM 182 N LYS A 140 -0.040 -5.690 -0.486 1.00 0.00 N ATOM 183 CA LYS A 140 -1.071 -6.759 -0.359 1.00 0.00 C ATOM 184 C LYS A 140 -2.135 -6.346 0.702 1.00 0.00 C ATOM 185 O LYS A 140 -1.834 -6.233 1.896 1.00 0.00 O ATOM 186 CB LYS A 140 -0.414 -8.119 0.017 1.00 0.00 C ATOM 187 CG LYS A 140 0.636 -8.701 -0.961 1.00 0.00 C ATOM 188 CD LYS A 140 0.109 -9.022 -2.378 1.00 0.00 C ATOM 189 CE LYS A 140 1.146 -9.652 -3.327 1.00 0.00 C ATOM 190 NZ LYS A 140 2.197 -8.707 -3.754 1.00 0.00 N ATOM 0 H LYS A 140 0.865 -5.950 -0.094 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.567 -6.884 -1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.061 -8.005 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.209 -8.855 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 140 1.459 -7.992 -1.049 1.00 0.00 H new ATOM 0 HG3 LYS A 140 1.046 -9.613 -0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.740 -9.700 -2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.263 -8.102 -2.829 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.612 -10.503 -2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.634 -10.038 -4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 2.862 -9.192 -4.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 1.761 -7.906 -4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 2.709 -8.357 -2.919 1.00 0.00 H new ATOM 204 N GLY A 141 -3.363 -6.086 0.222 1.00 0.00 N ATOM 205 CA GLY A 141 -4.458 -5.515 1.049 1.00 0.00 C ATOM 206 C GLY A 141 -4.723 -3.994 0.865 1.00 0.00 C ATOM 207 O GLY A 141 -5.858 -3.571 1.098 1.00 0.00 O ATOM 0 H GLY A 141 -3.631 -6.262 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.378 -6.055 0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -4.229 -5.700 2.099 1.00 0.00 H new ATOM 211 N CYS A 142 -3.723 -3.185 0.449 1.00 0.00 N ATOM 212 CA CYS A 142 -3.892 -1.736 0.172 1.00 0.00 C ATOM 213 C CYS A 142 -3.941 -1.520 -1.369 1.00 0.00 C ATOM 214 O CYS A 142 -5.040 -1.355 -1.906 1.00 0.00 O ATOM 215 CB CYS A 142 -2.791 -0.936 0.906 1.00 0.00 C ATOM 216 SG CYS A 142 -2.999 0.816 0.548 1.00 0.00 S ATOM 0 H CYS A 142 -2.771 -3.518 0.295 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.836 -1.356 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.852 -1.110 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.805 -1.271 0.584 1.00 0.00 H new ATOM 221 N ASP A 143 -2.787 -1.537 -2.071 1.00 0.00 N ATOM 222 CA ASP A 143 -2.724 -1.399 -3.553 1.00 0.00 C ATOM 223 C ASP A 143 -2.542 -2.822 -4.156 1.00 0.00 C ATOM 224 O ASP A 143 -1.419 -3.267 -4.419 1.00 0.00 O ATOM 225 CB ASP A 143 -1.572 -0.429 -3.945 1.00 0.00 C ATOM 226 CG ASP A 143 -1.829 1.041 -3.582 1.00 0.00 C ATOM 227 OD1 ASP A 143 -1.645 1.412 -2.402 1.00 0.00 O ATOM 228 OD2 ASP A 143 -2.213 1.829 -4.474 1.00 0.00 O ATOM 0 H ASP A 143 -1.872 -1.646 -1.633 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.641 -0.967 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -0.655 -0.757 -3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.403 -0.501 -5.019 1.00 0.00 H new ATOM 233 N ASN A 144 -3.670 -3.539 -4.334 1.00 0.00 N ATOM 234 CA ASN A 144 -3.675 -4.945 -4.809 1.00 0.00 C ATOM 235 C ASN A 144 -4.737 -5.063 -5.924 1.00 0.00 C ATOM 236 O ASN A 144 -5.955 -5.031 -5.633 1.00 0.00 O ATOM 237 CB ASN A 144 -3.922 -5.888 -3.596 1.00 0.00 C ATOM 238 CG ASN A 144 -3.730 -7.388 -3.889 1.00 0.00 C ATOM 239 OD1 ASN A 144 -2.623 -7.849 -4.165 1.00 0.00 O ATOM 240 ND2 ASN A 144 -4.792 -8.177 -3.828 1.00 0.00 N ATOM 241 OXT ASN A 144 -4.346 -5.191 -7.106 1.00 0.00 O ATOM 0 H ASN A 144 -4.602 -3.165 -4.154 1.00 0.00 H new ATOM 0 HA ASN A 144 -2.719 -5.246 -5.237 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.248 -5.601 -2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -4.938 -5.731 -3.234 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -4.696 -9.176 -4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -5.706 -7.786 -3.598 1.00 0.00 H new TER 248 ASN A 144