USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 1 VAL N :NH3+ -154:sc= 0.84 (180deg=-0.0581) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0.0304 USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= 0.871 (180deg=0.111) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.397 -0.809 0.740 1.00 23.14 N ATOM 2 CA VAL A 1 2.161 -1.109 -0.465 1.00 12.20 C ATOM 3 C VAL A 1 3.219 -0.043 -0.724 1.00 45.21 C ATOM 4 O VAL A 1 4.383 -0.357 -0.975 1.00 14.22 O ATOM 5 CB VAL A 1 1.244 -1.216 -1.698 1.00 31.41 C ATOM 6 CG1 VAL A 1 2.050 -1.591 -2.932 1.00 42.42 C ATOM 7 CG2 VAL A 1 0.134 -2.227 -1.449 1.00 42.14 C ATOM 0 H1 VAL A 1 1.020 -1.692 1.141 1.00 23.14 H new ATOM 0 H2 VAL A 1 2.016 -0.348 1.438 1.00 23.14 H new ATOM 0 H3 VAL A 1 0.609 -0.173 0.502 1.00 23.14 H new ATOM 0 HA VAL A 1 2.649 -2.069 -0.300 1.00 12.20 H new ATOM 0 HB VAL A 1 0.786 -0.243 -1.875 1.00 31.41 H new ATOM 0 HG11 VAL A 1 1.385 -1.662 -3.793 1.00 42.42 H new ATOM 0 HG12 VAL A 1 2.806 -0.828 -3.119 1.00 42.42 H new ATOM 0 HG13 VAL A 1 2.538 -2.552 -2.770 1.00 42.42 H new ATOM 0 HG21 VAL A 1 -0.505 -2.290 -2.330 1.00 42.14 H new ATOM 0 HG22 VAL A 1 0.571 -3.205 -1.247 1.00 42.14 H new ATOM 0 HG23 VAL A 1 -0.460 -1.911 -0.592 1.00 42.14 H new ATOM 17 N ALA A 2 2.808 1.219 -0.661 1.00 42.42 N ATOM 18 CA ALA A 2 3.722 2.333 -0.887 1.00 33.45 C ATOM 19 C ALA A 2 3.787 3.245 0.334 1.00 62.41 C ATOM 20 O ALA A 2 4.253 2.839 1.399 1.00 12.30 O ATOM 21 CB ALA A 2 3.298 3.123 -2.116 1.00 30.50 C ATOM 0 H ALA A 2 1.848 1.496 -0.455 1.00 42.42 H new ATOM 0 HA ALA A 2 4.718 1.925 -1.057 1.00 33.45 H new ATOM 0 HB1 ALA A 2 3.989 3.951 -2.272 1.00 30.50 H new ATOM 0 HB2 ALA A 2 3.309 2.471 -2.989 1.00 30.50 H new ATOM 0 HB3 ALA A 2 2.291 3.514 -1.968 1.00 30.50 H new ATOM 27 N ARG A 3 3.319 4.478 0.171 1.00 31.42 N ATOM 28 CA ARG A 3 3.326 5.448 1.260 1.00 64.44 C ATOM 29 C ARG A 3 1.916 5.956 1.544 1.00 2.24 C ATOM 30 O ARG A 3 1.586 6.298 2.679 1.00 10.30 O ATOM 31 CB ARG A 3 4.245 6.623 0.918 1.00 75.52 C ATOM 32 CG ARG A 3 3.981 7.222 -0.454 1.00 4.01 C ATOM 33 CD ARG A 3 4.983 8.317 -0.785 1.00 2.23 C ATOM 34 NE ARG A 3 4.348 9.629 -0.880 1.00 64.03 N ATOM 35 CZ ARG A 3 3.555 9.990 -1.882 1.00 52.14 C ATOM 36 NH1 ARG A 3 3.300 9.142 -2.869 1.00 53.11 N ATOM 37 NH2 ARG A 3 3.014 11.202 -1.899 1.00 21.24 N ATOM 0 H ARG A 3 2.930 4.829 -0.704 1.00 31.42 H new ATOM 0 HA ARG A 3 3.701 4.951 2.155 1.00 64.44 H new ATOM 0 HB2 ARG A 3 4.125 7.399 1.674 1.00 75.52 H new ATOM 0 HB3 ARG A 3 5.281 6.289 0.966 1.00 75.52 H new ATOM 0 HG2 ARG A 3 4.033 6.439 -1.210 1.00 4.01 H new ATOM 0 HG3 ARG A 3 2.971 7.630 -0.486 1.00 4.01 H new ATOM 0 HD2 ARG A 3 5.757 8.344 -0.018 1.00 2.23 H new ATOM 0 HD3 ARG A 3 5.476 8.084 -1.729 1.00 2.23 H new ATOM 0 HE ARG A 3 4.523 10.305 -0.136 1.00 64.03 H new ATOM 0 HH11 ARG A 3 3.713 8.210 -2.860 1.00 53.11 H new ATOM 0 HH12 ARG A 3 2.690 9.422 -3.637 1.00 53.11 H new ATOM 0 HH21 ARG A 3 3.207 11.857 -1.142 1.00 21.24 H new ATOM 0 HH22 ARG A 3 2.405 11.478 -2.669 1.00 21.24 H new ATOM 51 N GLY A 4 1.088 6.003 0.505 1.00 43.41 N ATOM 52 CA GLY A 4 -0.276 6.472 0.664 1.00 61.01 C ATOM 53 C GLY A 4 -1.138 5.495 1.439 1.00 42.20 C ATOM 54 O GLY A 4 -2.285 5.796 1.768 1.00 74.52 O ATOM 0 H GLY A 4 1.338 5.725 -0.444 1.00 43.41 H new ATOM 0 HA2 GLY A 4 -0.269 7.433 1.178 1.00 61.01 H new ATOM 0 HA3 GLY A 4 -0.716 6.640 -0.319 1.00 61.01 H new ATOM 58 N TRP A 5 -0.585 4.323 1.730 1.00 51.31 N ATOM 59 CA TRP A 5 -1.312 3.298 2.470 1.00 54.21 C ATOM 60 C TRP A 5 -1.350 3.625 3.959 1.00 63.22 C ATOM 61 O TRP A 5 -1.289 2.730 4.803 1.00 51.43 O ATOM 62 CB TRP A 5 -0.668 1.928 2.252 1.00 43.43 C ATOM 63 CG TRP A 5 -1.130 1.247 0.999 1.00 3.31 C ATOM 64 CD1 TRP A 5 -1.870 0.103 0.914 1.00 62.32 C ATOM 65 CD2 TRP A 5 -0.880 1.667 -0.347 1.00 14.43 C ATOM 66 NE1 TRP A 5 -2.096 -0.214 -0.404 1.00 64.01 N ATOM 67 CE2 TRP A 5 -1.500 0.731 -1.197 1.00 61.31 C ATOM 68 CE3 TRP A 5 -0.196 2.745 -0.916 1.00 73.42 C ATOM 69 CZ2 TRP A 5 -1.453 0.840 -2.584 1.00 40.13 C ATOM 70 CZ3 TRP A 5 -0.150 2.852 -2.293 1.00 73.42 C ATOM 71 CH2 TRP A 5 -0.776 1.905 -3.115 1.00 31.52 C ATOM 0 H TRP A 5 0.364 4.059 1.465 1.00 51.31 H new ATOM 0 HA TRP A 5 -2.336 3.273 2.096 1.00 54.21 H new ATOM 0 HB2 TRP A 5 0.415 2.045 2.215 1.00 43.43 H new ATOM 0 HB3 TRP A 5 -0.890 1.290 3.107 1.00 43.43 H new ATOM 0 HD1 TRP A 5 -2.226 -0.469 1.758 1.00 62.32 H new ATOM 0 HE1 TRP A 5 -2.622 -1.022 -0.738 1.00 64.01 H new ATOM 0 HE3 TRP A 5 0.288 3.481 -0.291 1.00 73.42 H new ATOM 0 HZ2 TRP A 5 -1.934 0.110 -3.219 1.00 40.13 H new ATOM 0 HZ3 TRP A 5 0.377 3.680 -2.744 1.00 73.42 H new ATOM 0 HH2 TRP A 5 -0.723 2.018 -4.188 1.00 31.52 H new ATOM 82 N LYS A 6 -1.450 4.911 4.276 1.00 41.35 N ATOM 83 CA LYS A 6 -1.497 5.357 5.663 1.00 21.31 C ATOM 84 C LYS A 6 -2.759 6.171 5.931 1.00 62.32 C ATOM 85 O LYS A 6 -3.746 5.650 6.451 1.00 42.11 O ATOM 86 CB LYS A 6 -0.258 6.192 5.994 1.00 13.33 C ATOM 87 CG LYS A 6 0.870 5.387 6.615 1.00 1.45 C ATOM 88 CD LYS A 6 2.092 5.352 5.713 1.00 3.43 C ATOM 89 CE LYS A 6 3.205 4.508 6.315 1.00 62.00 C ATOM 90 NZ LYS A 6 3.011 3.057 6.040 1.00 0.32 N ATOM 0 H LYS A 6 -1.500 5.664 3.590 1.00 41.35 H new ATOM 0 HA LYS A 6 -1.514 4.474 6.302 1.00 21.31 H new ATOM 0 HB2 LYS A 6 0.105 6.666 5.082 1.00 13.33 H new ATOM 0 HB3 LYS A 6 -0.541 6.992 6.678 1.00 13.33 H new ATOM 0 HG2 LYS A 6 1.140 5.820 7.578 1.00 1.45 H new ATOM 0 HG3 LYS A 6 0.529 4.370 6.807 1.00 1.45 H new ATOM 0 HD2 LYS A 6 1.815 4.949 4.739 1.00 3.43 H new ATOM 0 HD3 LYS A 6 2.453 6.367 5.548 1.00 3.43 H new ATOM 0 HE2 LYS A 6 4.164 4.829 5.910 1.00 62.00 H new ATOM 0 HE3 LYS A 6 3.243 4.672 7.392 1.00 62.00 H new ATOM 0 HZ1 LYS A 6 3.790 2.516 6.467 1.00 0.32 H new ATOM 0 HZ2 LYS A 6 2.107 2.744 6.449 1.00 0.32 H new ATOM 0 HZ3 LYS A 6 3.000 2.897 5.012 1.00 0.32 H new ATOM 104 N ARG A 7 -2.720 7.449 5.571 1.00 0.51 N ATOM 105 CA ARG A 7 -3.861 8.335 5.772 1.00 23.35 C ATOM 106 C ARG A 7 -4.837 8.238 4.604 1.00 72.31 C ATOM 107 O ARG A 7 -5.856 7.552 4.687 1.00 33.13 O ATOM 108 CB ARG A 7 -3.389 9.780 5.938 1.00 45.43 C ATOM 109 CG ARG A 7 -2.639 10.032 7.236 1.00 35.21 C ATOM 110 CD ARG A 7 -3.580 10.029 8.431 1.00 2.32 C ATOM 111 NE ARG A 7 -3.100 10.892 9.507 1.00 3.13 N ATOM 112 CZ ARG A 7 -2.166 10.529 10.379 1.00 23.22 C ATOM 113 NH1 ARG A 7 -1.614 9.326 10.302 1.00 30.40 N ATOM 114 NH2 ARG A 7 -1.781 11.370 11.331 1.00 53.14 N ATOM 0 H ARG A 7 -1.911 7.895 5.139 1.00 0.51 H new ATOM 0 HA ARG A 7 -4.376 8.022 6.680 1.00 23.35 H new ATOM 0 HB2 ARG A 7 -2.744 10.041 5.099 1.00 45.43 H new ATOM 0 HB3 ARG A 7 -4.253 10.443 5.893 1.00 45.43 H new ATOM 0 HG2 ARG A 7 -1.875 9.266 7.371 1.00 35.21 H new ATOM 0 HG3 ARG A 7 -2.123 10.991 7.180 1.00 35.21 H new ATOM 0 HD2 ARG A 7 -4.569 10.360 8.115 1.00 2.32 H new ATOM 0 HD3 ARG A 7 -3.689 9.011 8.804 1.00 2.32 H new ATOM 0 HE ARG A 7 -3.504 11.825 9.594 1.00 3.13 H new ATOM 0 HH11 ARG A 7 -1.906 8.677 9.572 1.00 30.40 H new ATOM 0 HH12 ARG A 7 -0.897 9.050 10.973 1.00 30.40 H new ATOM 0 HH21 ARG A 7 -2.202 12.297 11.394 1.00 53.14 H new ATOM 0 HH22 ARG A 7 -1.064 11.090 12.000 1.00 53.14 H new ATOM 128 N LYS A 8 -4.519 8.929 3.515 1.00 51.31 N ATOM 129 CA LYS A 8 -5.367 8.922 2.328 1.00 25.54 C ATOM 130 C LYS A 8 -5.203 7.619 1.552 1.00 72.03 C ATOM 131 O LYS A 8 -4.864 7.630 0.368 1.00 62.32 O ATOM 132 CB LYS A 8 -5.028 10.111 1.427 1.00 51.10 C ATOM 133 CG LYS A 8 -5.830 11.361 1.743 1.00 15.40 C ATOM 134 CD LYS A 8 -5.397 11.985 3.059 1.00 23.52 C ATOM 135 CE LYS A 8 -6.350 13.086 3.495 1.00 13.24 C ATOM 136 NZ LYS A 8 -6.242 14.290 2.626 1.00 4.30 N ATOM 0 H LYS A 8 -3.679 9.502 3.429 1.00 51.31 H new ATOM 0 HA LYS A 8 -6.405 9.004 2.652 1.00 25.54 H new ATOM 0 HB2 LYS A 8 -3.966 10.337 1.522 1.00 51.10 H new ATOM 0 HB3 LYS A 8 -5.202 9.830 0.388 1.00 51.10 H new ATOM 0 HG2 LYS A 8 -5.707 12.086 0.938 1.00 15.40 H new ATOM 0 HG3 LYS A 8 -6.890 11.112 1.789 1.00 15.40 H new ATOM 0 HD2 LYS A 8 -5.351 11.216 3.830 1.00 23.52 H new ATOM 0 HD3 LYS A 8 -4.391 12.393 2.956 1.00 23.52 H new ATOM 0 HE2 LYS A 8 -7.373 12.711 3.470 1.00 13.24 H new ATOM 0 HE3 LYS A 8 -6.137 13.363 4.527 1.00 13.24 H new ATOM 0 HZ1 LYS A 8 -6.908 15.017 2.956 1.00 4.30 H new ATOM 0 HZ2 LYS A 8 -5.272 14.663 2.669 1.00 4.30 H new ATOM 0 HZ3 LYS A 8 -6.470 14.032 1.645 1.00 4.30 H new ATOM 150 N CYS A 9 -5.448 6.500 2.224 1.00 31.02 N ATOM 151 CA CYS A 9 -5.329 5.189 1.596 1.00 23.23 C ATOM 152 C CYS A 9 -5.938 5.198 0.198 1.00 11.11 C ATOM 153 O CYS A 9 -7.156 5.153 0.025 1.00 52.02 O ATOM 154 CB CYS A 9 -6.011 4.124 2.456 1.00 15.43 C ATOM 155 SG CYS A 9 -7.610 4.634 3.130 1.00 73.51 S ATOM 0 H CYS A 9 -5.730 6.474 3.204 1.00 31.02 H new ATOM 0 HA CYS A 9 -4.269 4.951 1.509 1.00 23.23 H new ATOM 0 HB2 CYS A 9 -6.151 3.224 1.858 1.00 15.43 H new ATOM 0 HB3 CYS A 9 -5.349 3.859 3.280 1.00 15.43 H new ATOM 0 HG CYS A 9 -8.110 3.667 3.841 1.00 73.51 H new ATOM 161 N PRO A 10 -5.072 5.260 -0.825 1.00 34.35 N ATOM 162 CA PRO A 10 -5.503 5.278 -2.226 1.00 25.32 C ATOM 163 C PRO A 10 -6.084 3.940 -2.671 1.00 13.31 C ATOM 164 O PRO A 10 -7.046 3.895 -3.439 1.00 34.13 O ATOM 165 CB PRO A 10 -4.211 5.580 -2.990 1.00 23.45 C ATOM 166 CG PRO A 10 -3.121 5.094 -2.097 1.00 41.23 C ATOM 167 CD PRO A 10 -3.607 5.316 -0.692 1.00 21.14 C ATOM 0 HA PRO A 10 -6.297 6.004 -2.399 1.00 25.32 H new ATOM 0 HB2 PRO A 10 -4.192 5.069 -3.953 1.00 23.45 H new ATOM 0 HB3 PRO A 10 -4.111 6.646 -3.193 1.00 23.45 H new ATOM 0 HG2 PRO A 10 -2.912 4.039 -2.275 1.00 41.23 H new ATOM 0 HG3 PRO A 10 -2.195 5.638 -2.280 1.00 41.23 H new ATOM 0 HD2 PRO A 10 -3.236 4.549 -0.012 1.00 21.14 H new ATOM 0 HD3 PRO A 10 -3.276 6.277 -0.299 1.00 21.14 H new ATOM 175 N LEU A 11 -5.496 2.853 -2.184 1.00 41.33 N ATOM 176 CA LEU A 11 -5.957 1.513 -2.532 1.00 4.43 C ATOM 177 C LEU A 11 -6.307 0.716 -1.279 1.00 43.23 C ATOM 178 O LEU A 11 -7.240 -0.087 -1.283 1.00 23.23 O ATOM 179 CB LEU A 11 -4.884 0.777 -3.336 1.00 32.40 C ATOM 180 CG LEU A 11 -5.077 -0.733 -3.487 1.00 52.31 C ATOM 181 CD1 LEU A 11 -4.452 -1.224 -4.783 1.00 44.34 C ATOM 182 CD2 LEU A 11 -4.484 -1.468 -2.294 1.00 61.34 C ATOM 0 H LEU A 11 -4.699 2.873 -1.547 1.00 41.33 H new ATOM 0 HA LEU A 11 -6.856 1.610 -3.141 1.00 4.43 H new ATOM 0 HB2 LEU A 11 -4.837 1.219 -4.331 1.00 32.40 H new ATOM 0 HB3 LEU A 11 -3.918 0.954 -2.863 1.00 32.40 H new ATOM 0 HG LEU A 11 -6.146 -0.942 -3.522 1.00 52.31 H new ATOM 0 HD11 LEU A 11 -4.599 -2.300 -4.873 1.00 44.34 H new ATOM 0 HD12 LEU A 11 -4.923 -0.721 -5.628 1.00 44.34 H new ATOM 0 HD13 LEU A 11 -3.385 -1.003 -4.779 1.00 44.34 H new ATOM 0 HD21 LEU A 11 -4.630 -2.541 -2.418 1.00 61.34 H new ATOM 0 HD22 LEU A 11 -3.418 -1.253 -2.227 1.00 61.34 H new ATOM 0 HD23 LEU A 11 -4.979 -1.138 -1.381 1.00 61.34 H new ATOM 194 N PHE A 12 -5.554 0.945 -0.209 1.00 3.34 N ATOM 195 CA PHE A 12 -5.785 0.249 1.052 1.00 50.42 C ATOM 196 C PHE A 12 -7.279 0.096 1.322 1.00 1.44 C ATOM 197 O PHE A 12 -7.779 -1.014 1.498 1.00 43.04 O ATOM 198 CB PHE A 12 -5.121 1.005 2.205 1.00 30.51 C ATOM 199 CG PHE A 12 -4.374 0.112 3.154 1.00 4.24 C ATOM 200 CD1 PHE A 12 -4.802 -1.184 3.391 1.00 54.13 C ATOM 201 CD2 PHE A 12 -3.243 0.570 3.811 1.00 65.11 C ATOM 202 CE1 PHE A 12 -4.117 -2.008 4.263 1.00 3.13 C ATOM 203 CE2 PHE A 12 -2.553 -0.249 4.684 1.00 24.53 C ATOM 204 CZ PHE A 12 -2.991 -1.539 4.912 1.00 61.53 C ATOM 0 H PHE A 12 -4.778 1.607 -0.189 1.00 3.34 H new ATOM 0 HA PHE A 12 -5.344 -0.745 0.977 1.00 50.42 H new ATOM 0 HB2 PHE A 12 -4.432 1.744 1.796 1.00 30.51 H new ATOM 0 HB3 PHE A 12 -5.884 1.552 2.758 1.00 30.51 H new ATOM 0 HD1 PHE A 12 -5.683 -1.555 2.888 1.00 54.13 H new ATOM 0 HD2 PHE A 12 -2.897 1.578 3.639 1.00 65.11 H new ATOM 0 HE1 PHE A 12 -4.461 -3.017 4.437 1.00 3.13 H new ATOM 0 HE2 PHE A 12 -1.672 0.119 5.188 1.00 24.53 H new ATOM 0 HZ PHE A 12 -2.454 -2.180 5.596 1.00 61.53 H new ATOM 214 N GLY A 13 -7.987 1.222 1.356 1.00 63.45 N ATOM 215 CA GLY A 13 -9.416 1.192 1.606 1.00 62.11 C ATOM 216 C GLY A 13 -10.216 1.805 0.474 1.00 43.51 C ATOM 217 O GLY A 13 -11.234 2.458 0.705 1.00 21.11 O ATOM 0 H GLY A 13 -7.596 2.153 1.215 1.00 63.45 H new ATOM 0 HA2 GLY A 13 -9.734 0.160 1.754 1.00 62.11 H new ATOM 0 HA3 GLY A 13 -9.631 1.728 2.530 1.00 62.11 H new ATOM 221 N LYS A 14 -9.754 1.598 -0.755 1.00 11.23 N ATOM 222 CA LYS A 14 -10.432 2.136 -1.928 1.00 73.32 C ATOM 223 C LYS A 14 -11.946 2.001 -1.791 1.00 45.51 C ATOM 224 O LYS A 14 -12.688 2.946 -2.053 1.00 55.43 O ATOM 225 CB LYS A 14 -9.958 1.414 -3.192 1.00 11.32 C ATOM 226 CG LYS A 14 -9.681 2.348 -4.357 1.00 65.13 C ATOM 227 CD LYS A 14 -8.804 1.685 -5.407 1.00 32.34 C ATOM 228 CE LYS A 14 -8.566 2.603 -6.595 1.00 53.15 C ATOM 229 NZ LYS A 14 -7.513 3.617 -6.311 1.00 61.45 N ATOM 0 H LYS A 14 -8.912 1.061 -0.964 1.00 11.23 H new ATOM 0 HA LYS A 14 -10.184 3.195 -2.006 1.00 73.32 H new ATOM 0 HB2 LYS A 14 -9.051 0.854 -2.962 1.00 11.32 H new ATOM 0 HB3 LYS A 14 -10.714 0.688 -3.491 1.00 11.32 H new ATOM 0 HG2 LYS A 14 -10.623 2.655 -4.810 1.00 65.13 H new ATOM 0 HG3 LYS A 14 -9.193 3.252 -3.992 1.00 65.13 H new ATOM 0 HD2 LYS A 14 -7.848 1.409 -4.962 1.00 32.34 H new ATOM 0 HD3 LYS A 14 -9.276 0.763 -5.747 1.00 32.34 H new ATOM 0 HE2 LYS A 14 -8.273 2.008 -7.460 1.00 53.15 H new ATOM 0 HE3 LYS A 14 -9.496 3.108 -6.855 1.00 53.15 H new ATOM 0 HZ1 LYS A 14 -7.809 4.540 -6.688 1.00 61.45 H new ATOM 0 HZ2 LYS A 14 -7.371 3.692 -5.283 1.00 61.45 H new ATOM 0 HZ3 LYS A 14 -6.622 3.328 -6.763 1.00 61.45 H new