USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.373 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.025 -10.664 -5.982 1.00 0.00 N ATOM 27 CA LEU A 3 -1.422 -9.335 -6.214 1.00 0.00 C ATOM 28 C LEU A 3 -2.406 -8.163 -6.029 1.00 0.00 C ATOM 29 O LEU A 3 -2.071 -7.160 -5.408 1.00 0.00 O ATOM 30 CB LEU A 3 -0.733 -9.232 -7.583 1.00 0.00 C ATOM 31 CG LEU A 3 -1.692 -9.214 -8.780 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.060 -8.413 -9.918 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.021 -10.631 -9.258 1.00 0.00 C ATOM 0 HA LEU A 3 -0.664 -9.244 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.129 -8.325 -7.604 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.049 -10.073 -7.695 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.625 -8.746 -8.467 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.738 -8.397 -10.772 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.873 -7.392 -9.584 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.118 -8.878 -10.211 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.703 -10.580 -10.107 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.103 -11.136 -9.560 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.492 -11.188 -8.448 1.00 0.00 H new ATOM 45 N ALA A 4 -3.663 -8.382 -6.416 1.00 0.00 N ATOM 46 CA ALA A 4 -4.760 -7.420 -6.177 1.00 0.00 C ATOM 47 C ALA A 4 -4.938 -7.062 -4.687 1.00 0.00 C ATOM 48 O ALA A 4 -5.308 -5.942 -4.355 1.00 0.00 O ATOM 49 CB ALA A 4 -6.063 -7.973 -6.759 1.00 0.00 C ATOM 0 H ALA A 4 -3.958 -9.228 -6.904 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.492 -6.492 -6.682 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.871 -7.263 -6.582 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.945 -8.129 -7.831 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.302 -8.922 -6.279 1.00 0.00 H new ATOM 55 N SER A 5 -4.482 -7.976 -3.828 1.00 0.00 N ATOM 56 CA SER A 5 -4.463 -7.820 -2.360 1.00 0.00 C ATOM 57 C SER A 5 -3.085 -7.370 -1.832 1.00 0.00 C ATOM 58 O SER A 5 -3.001 -6.663 -0.828 1.00 0.00 O ATOM 59 CB SER A 5 -4.875 -9.139 -1.701 1.00 0.00 C ATOM 60 OG SER A 5 -5.135 -8.912 -0.317 1.00 0.00 O ATOM 0 H SER A 5 -4.104 -8.872 -4.136 1.00 0.00 H new ATOM 0 HA SER A 5 -5.174 -7.035 -2.102 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.763 -9.541 -2.189 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.084 -9.880 -1.818 1.00 0.00 H new ATOM 0 HG SER A 5 -5.401 -9.754 0.108 1.00 0.00 H new ATOM 66 N THR A 6 -2.013 -7.654 -2.580 1.00 0.00 N ATOM 67 CA THR A 6 -0.642 -7.175 -2.267 1.00 0.00 C ATOM 68 C THR A 6 -0.566 -5.634 -2.238 1.00 0.00 C ATOM 69 O THR A 6 0.128 -5.042 -1.410 1.00 0.00 O ATOM 70 CB THR A 6 0.426 -7.817 -3.188 1.00 0.00 C ATOM 71 OG1 THR A 6 1.622 -7.961 -2.428 1.00 0.00 O ATOM 72 CG2 THR A 6 0.789 -7.065 -4.478 1.00 0.00 C ATOM 0 H THR A 6 -2.061 -8.224 -3.425 1.00 0.00 H new ATOM 0 HA THR A 6 -0.405 -7.511 -1.258 1.00 0.00 H new ATOM 0 HB THR A 6 -0.024 -8.751 -3.524 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.317 -8.368 -2.986 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.547 -7.626 -5.025 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.101 -6.956 -5.098 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.179 -6.079 -4.227 1.00 0.00 H new ATOM 80 N LEU A 7 -1.434 -5.014 -3.043 1.00 0.00 N ATOM 81 CA LEU A 7 -1.586 -3.547 -3.086 1.00 0.00 C ATOM 82 C LEU A 7 -2.627 -3.023 -2.077 1.00 0.00 C ATOM 83 O LEU A 7 -2.858 -1.824 -2.009 1.00 0.00 O ATOM 84 CB LEU A 7 -1.905 -3.102 -4.525 1.00 0.00 C ATOM 85 CG LEU A 7 -3.375 -3.230 -4.949 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.029 -1.846 -5.021 1.00 0.00 C ATOM 87 CD2 LEU A 7 -3.487 -3.943 -6.294 1.00 0.00 C ATOM 0 H LEU A 7 -2.053 -5.510 -3.685 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.638 -3.103 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.602 -2.061 -4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.295 -3.689 -5.211 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.899 -3.825 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.071 -1.951 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.981 -1.370 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.501 -1.231 -5.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.537 -4.024 -6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.949 -3.375 -7.053 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.055 -4.941 -6.214 1.00 0.00 H new ATOM 99 N THR A 8 -3.161 -3.909 -1.243 1.00 0.00 N ATOM 100 CA THR A 8 -4.161 -3.578 -0.201 1.00 0.00 C ATOM 101 C THR A 8 -3.495 -3.563 1.193 1.00 0.00 C ATOM 102 O THR A 8 -4.056 -3.050 2.157 1.00 0.00 O ATOM 103 CB THR A 8 -5.316 -4.594 -0.267 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.694 -4.772 -1.638 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.551 -4.147 0.524 1.00 0.00 C ATOM 0 H THR A 8 -2.915 -4.899 -1.262 1.00 0.00 H new ATOM 0 HA THR A 8 -4.567 -2.582 -0.379 1.00 0.00 H new ATOM 0 HB THR A 8 -4.958 -5.522 0.179 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.525 -5.290 -1.684 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.331 -4.904 0.440 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.284 -4.017 1.573 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.918 -3.202 0.123 1.00 0.00 H new ATOM 113 N ARG A 9 -2.271 -4.089 1.266 1.00 0.00 N ATOM 114 CA ARG A 9 -1.456 -4.057 2.496 1.00 0.00 C ATOM 115 C ARG A 9 -0.302 -3.042 2.394 1.00 0.00 C ATOM 116 O ARG A 9 -0.195 -2.157 3.238 1.00 0.00 O ATOM 117 CB ARG A 9 -0.902 -5.444 2.817 1.00 0.00 C ATOM 118 CG ARG A 9 -0.296 -5.456 4.225 1.00 0.00 C ATOM 119 CD ARG A 9 0.734 -6.570 4.423 1.00 0.00 C ATOM 120 NE ARG A 9 0.112 -7.861 4.777 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.411 -8.773 3.954 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.472 -8.602 2.639 1.00 0.00 N ATOM 123 NH2 ARG A 9 -0.899 -9.894 4.459 1.00 0.00 N ATOM 0 H ARG A 9 -1.812 -4.549 0.480 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.113 -3.739 3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.697 -6.187 2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.144 -5.720 2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.176 -4.493 4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.095 -5.573 4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.315 -6.689 3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.432 -6.279 5.208 1.00 0.00 H new ATOM 0 HE ARG A 9 0.078 -8.084 5.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.110 -7.746 2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.881 -9.327 2.049 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.873 -10.053 5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.301 -10.599 3.841 1.00 0.00 H new ATOM 137 N TRP A 10 0.505 -3.118 1.334 1.00 0.00 N ATOM 138 CA TRP A 10 1.571 -2.120 1.100 1.00 0.00 C ATOM 139 C TRP A 10 1.019 -0.682 0.981 1.00 0.00 C ATOM 140 O TRP A 10 1.638 0.262 1.476 1.00 0.00 O ATOM 141 CB TRP A 10 2.447 -2.572 -0.082 1.00 0.00 C ATOM 142 CG TRP A 10 2.760 -1.488 -1.107 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.120 -1.336 -2.269 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.687 -0.452 -0.996 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.602 -0.255 -2.897 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.549 0.298 -2.152 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.585 -0.086 -0.012 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.341 1.431 -2.332 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.353 1.068 -0.176 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.231 1.815 -1.343 1.00 0.00 C ATOM 0 H TRP A 10 0.449 -3.850 0.626 1.00 0.00 H new ATOM 0 HA TRP A 10 2.219 -2.072 1.975 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.386 -2.961 0.310 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.947 -3.397 -0.590 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.339 -1.981 -2.643 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.290 0.088 -3.805 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.692 -0.689 0.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.261 2.008 -3.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.038 1.379 0.599 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.834 2.700 -1.479 1.00 0.00 H new ATOM 161 N ALA A 11 -0.217 -0.574 0.486 1.00 0.00 N ATOM 162 CA ALA A 11 -0.967 0.701 0.427 1.00 0.00 C ATOM 163 C ALA A 11 -1.454 1.223 1.792 1.00 0.00 C ATOM 164 O ALA A 11 -1.992 2.323 1.888 1.00 0.00 O ATOM 165 CB ALA A 11 -2.166 0.578 -0.511 1.00 0.00 C ATOM 0 H ALA A 11 -0.736 -1.368 0.111 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.249 1.429 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.704 1.526 -0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.819 0.326 -1.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.832 -0.206 -0.150 1.00 0.00 H new ATOM 171 N HIS A 12 -1.143 0.474 2.846 1.00 0.00 N ATOM 172 CA HIS A 12 -1.399 0.866 4.246 1.00 0.00 C ATOM 173 C HIS A 12 -0.093 1.153 5.016 1.00 0.00 C ATOM 174 O HIS A 12 -0.101 1.334 6.231 1.00 0.00 O ATOM 175 CB HIS A 12 -2.187 -0.266 4.917 1.00 0.00 C ATOM 176 CG HIS A 12 -3.703 -0.122 4.762 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.540 0.033 5.781 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.422 -0.112 3.638 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.774 0.144 5.293 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.699 0.056 3.969 1.00 0.00 N ATOM 0 H HIS A 12 -0.698 -0.440 2.760 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.973 1.793 4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.874 -1.219 4.491 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.938 -0.294 5.978 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.035 -0.221 2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.676 0.281 5.871 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.484 0.108 3.320 1.00 0.00 H new ATOM 189 N TYR A 13 0.993 1.295 4.258 1.00 0.00 N ATOM 190 CA TYR A 13 2.341 1.566 4.790 1.00 0.00 C ATOM 191 C TYR A 13 2.872 2.912 4.264 1.00 0.00 C ATOM 192 O TYR A 13 2.928 3.901 4.995 1.00 0.00 O ATOM 193 CB TYR A 13 3.254 0.413 4.362 1.00 0.00 C ATOM 194 CG TYR A 13 4.261 0.092 5.453 1.00 0.00 C ATOM 195 CD1 TYR A 13 5.483 0.755 5.528 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.955 -0.922 6.354 1.00 0.00 C ATOM 197 CE1 TYR A 13 6.404 0.389 6.500 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.877 -1.286 7.322 1.00 0.00 C ATOM 199 CZ TYR A 13 6.092 -0.624 7.395 1.00 0.00 C ATOM 200 OH TYR A 13 6.972 -0.962 8.378 1.00 0.00 O ATOM 0 H TYR A 13 0.968 1.225 3.241 1.00 0.00 H new ATOM 0 HA TYR A 13 2.312 1.635 5.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.654 -0.470 4.143 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.778 0.679 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.713 1.550 4.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.001 -1.425 6.299 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.359 0.890 6.559 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.650 -2.082 8.016 1.00 0.00 H new ATOM 0 HH TYR A 13 6.597 -1.689 8.917 1.00 0.00 H new