USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 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+ -153:sc= 0.803 (180deg=-0.00634) 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 46:sc= -0.526 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.446 -0.272 0.260 1.00 54.22 N ATOM 2 CA VAL A 1 2.200 -0.401 -0.981 1.00 23.51 C ATOM 3 C VAL A 1 3.194 0.744 -1.142 1.00 72.41 C ATOM 4 O VAL A 1 4.366 0.524 -1.446 1.00 31.25 O ATOM 5 CB VAL A 1 1.266 -0.433 -2.205 1.00 44.53 C ATOM 6 CG1 VAL A 1 2.067 -0.633 -3.483 1.00 2.30 C ATOM 7 CG2 VAL A 1 0.218 -1.523 -2.047 1.00 55.14 C ATOM 0 H1 VAL A 1 1.140 -1.213 0.580 1.00 54.22 H new ATOM 0 H2 VAL A 1 2.048 0.163 0.988 1.00 54.22 H new ATOM 0 H3 VAL A 1 0.611 0.327 0.098 1.00 54.22 H new ATOM 0 HA VAL A 1 2.744 -1.344 -0.924 1.00 23.51 H new ATOM 0 HB VAL A 1 0.752 0.526 -2.273 1.00 44.53 H new ATOM 0 HG11 VAL A 1 1.390 -0.653 -4.337 1.00 2.30 H new ATOM 0 HG12 VAL A 1 2.775 0.187 -3.600 1.00 2.30 H new ATOM 0 HG13 VAL A 1 2.610 -1.577 -3.428 1.00 2.30 H new ATOM 0 HG21 VAL A 1 -0.433 -1.531 -2.921 1.00 55.14 H new ATOM 0 HG22 VAL A 1 0.711 -2.491 -1.953 1.00 55.14 H new ATOM 0 HG23 VAL A 1 -0.376 -1.330 -1.154 1.00 55.14 H new ATOM 17 N ALA A 2 2.717 1.967 -0.936 1.00 72.13 N ATOM 18 CA ALA A 2 3.564 3.147 -1.056 1.00 54.22 C ATOM 19 C ALA A 2 3.609 3.925 0.254 1.00 4.44 C ATOM 20 O ALA A 2 4.118 3.434 1.262 1.00 63.42 O ATOM 21 CB ALA A 2 3.069 4.039 -2.185 1.00 13.40 C ATOM 0 H ALA A 2 1.749 2.166 -0.685 1.00 72.13 H new ATOM 0 HA ALA A 2 4.576 2.816 -1.287 1.00 54.22 H new ATOM 0 HB1 ALA A 2 3.711 4.917 -2.263 1.00 13.40 H new ATOM 0 HB2 ALA A 2 3.095 3.486 -3.124 1.00 13.40 H new ATOM 0 HB3 ALA A 2 2.046 4.355 -1.978 1.00 13.40 H new ATOM 27 N ARG A 3 3.075 5.142 0.234 1.00 43.23 N ATOM 28 CA ARG A 3 3.057 5.989 1.420 1.00 23.03 C ATOM 29 C ARG A 3 1.630 6.390 1.781 1.00 72.42 C ATOM 30 O ARG A 3 1.306 6.584 2.951 1.00 14.44 O ATOM 31 CB ARG A 3 3.908 7.240 1.193 1.00 54.20 C ATOM 32 CG ARG A 3 5.391 6.948 1.034 1.00 12.24 C ATOM 33 CD ARG A 3 5.921 7.464 -0.294 1.00 60.54 C ATOM 34 NE ARG A 3 5.687 8.896 -0.459 1.00 34.41 N ATOM 35 CZ ARG A 3 5.966 9.563 -1.573 1.00 61.21 C ATOM 36 NH1 ARG A 3 6.487 8.930 -2.615 1.00 51.45 N ATOM 37 NH2 ARG A 3 5.724 10.865 -1.646 1.00 40.42 N ATOM 0 H ARG A 3 2.649 5.563 -0.591 1.00 43.23 H new ATOM 0 HA ARG A 3 3.476 5.418 2.249 1.00 23.03 H new ATOM 0 HB2 ARG A 3 3.550 7.755 0.302 1.00 54.20 H new ATOM 0 HB3 ARG A 3 3.769 7.921 2.033 1.00 54.20 H new ATOM 0 HG2 ARG A 3 5.944 7.410 1.852 1.00 12.24 H new ATOM 0 HG3 ARG A 3 5.561 5.873 1.102 1.00 12.24 H new ATOM 0 HD2 ARG A 3 6.990 7.262 -0.361 1.00 60.54 H new ATOM 0 HD3 ARG A 3 5.443 6.922 -1.110 1.00 60.54 H new ATOM 0 HE ARG A 3 5.287 9.412 0.325 1.00 34.41 H new ATOM 0 HH11 ARG A 3 6.674 7.929 -2.562 1.00 51.45 H new ATOM 0 HH12 ARG A 3 6.700 9.444 -3.470 1.00 51.45 H new ATOM 0 HH21 ARG A 3 5.323 11.355 -0.846 1.00 40.42 H new ATOM 0 HH22 ARG A 3 5.939 11.376 -2.502 1.00 40.42 H new ATOM 51 N GLY A 4 0.780 6.511 0.765 1.00 2.32 N ATOM 52 CA GLY A 4 -0.602 6.889 0.995 1.00 30.34 C ATOM 53 C GLY A 4 -1.398 5.790 1.670 1.00 34.44 C ATOM 54 O GLY A 4 -2.551 5.994 2.052 1.00 62.11 O ATOM 0 H GLY A 4 1.024 6.354 -0.213 1.00 2.32 H new ATOM 0 HA2 GLY A 4 -0.632 7.787 1.612 1.00 30.34 H new ATOM 0 HA3 GLY A 4 -1.070 7.141 0.043 1.00 30.34 H new ATOM 58 N TRP A 5 -0.784 4.621 1.817 1.00 54.24 N ATOM 59 CA TRP A 5 -1.445 3.485 2.449 1.00 61.32 C ATOM 60 C TRP A 5 -1.480 3.649 3.964 1.00 3.21 C ATOM 61 O TRP A 5 -1.344 2.677 4.708 1.00 54.33 O ATOM 62 CB TRP A 5 -0.730 2.184 2.081 1.00 62.41 C ATOM 63 CG TRP A 5 -1.178 1.609 0.771 1.00 34.04 C ATOM 64 CD1 TRP A 5 -1.855 0.439 0.579 1.00 74.31 C ATOM 65 CD2 TRP A 5 -0.980 2.178 -0.527 1.00 41.32 C ATOM 66 NE1 TRP A 5 -2.090 0.246 -0.761 1.00 42.13 N ATOM 67 CE2 TRP A 5 -1.563 1.300 -1.461 1.00 35.41 C ATOM 68 CE3 TRP A 5 -0.368 3.346 -0.992 1.00 72.51 C ATOM 69 CZ2 TRP A 5 -1.551 1.553 -2.830 1.00 24.11 C ATOM 70 CZ3 TRP A 5 -0.356 3.595 -2.351 1.00 50.31 C ATOM 71 CH2 TRP A 5 -0.945 2.703 -3.257 1.00 43.11 C ATOM 0 H TRP A 5 0.170 4.435 1.507 1.00 54.24 H new ATOM 0 HA TRP A 5 -2.471 3.444 2.083 1.00 61.32 H new ATOM 0 HB2 TRP A 5 0.344 2.367 2.041 1.00 62.41 H new ATOM 0 HB3 TRP A 5 -0.899 1.450 2.869 1.00 62.41 H new ATOM 0 HD1 TRP A 5 -2.161 -0.236 1.365 1.00 74.31 H new ATOM 0 HE1 TRP A 5 -2.577 -0.552 -1.169 1.00 42.13 H new ATOM 0 HE3 TRP A 5 0.087 4.041 -0.302 1.00 72.51 H new ATOM 0 HZ2 TRP A 5 -2.004 0.866 -3.530 1.00 24.11 H new ATOM 0 HZ3 TRP A 5 0.116 4.493 -2.722 1.00 50.31 H new ATOM 0 HH2 TRP A 5 -0.920 2.928 -4.313 1.00 43.11 H new ATOM 82 N LYS A 6 -1.662 4.885 4.417 1.00 51.12 N ATOM 83 CA LYS A 6 -1.716 5.177 5.844 1.00 14.42 C ATOM 84 C LYS A 6 -3.019 5.884 6.206 1.00 43.54 C ATOM 85 O LYS A 6 -3.965 5.257 6.681 1.00 54.12 O ATOM 86 CB LYS A 6 -0.523 6.043 6.254 1.00 1.12 C ATOM 87 CG LYS A 6 0.684 5.240 6.707 1.00 61.22 C ATOM 88 CD LYS A 6 1.757 5.192 5.632 1.00 2.11 C ATOM 89 CE LYS A 6 2.843 4.183 5.973 1.00 74.54 C ATOM 90 NZ LYS A 6 3.881 4.105 4.908 1.00 23.33 N ATOM 0 H LYS A 6 -1.775 5.701 3.815 1.00 51.12 H new ATOM 0 HA LYS A 6 -1.674 4.231 6.385 1.00 14.42 H new ATOM 0 HB2 LYS A 6 -0.235 6.672 5.412 1.00 1.12 H new ATOM 0 HB3 LYS A 6 -0.829 6.710 7.060 1.00 1.12 H new ATOM 0 HG2 LYS A 6 1.096 5.681 7.614 1.00 61.22 H new ATOM 0 HG3 LYS A 6 0.374 4.226 6.958 1.00 61.22 H new ATOM 0 HD2 LYS A 6 1.304 4.931 4.676 1.00 2.11 H new ATOM 0 HD3 LYS A 6 2.201 6.181 5.515 1.00 2.11 H new ATOM 0 HE2 LYS A 6 3.312 4.459 6.918 1.00 74.54 H new ATOM 0 HE3 LYS A 6 2.394 3.200 6.115 1.00 74.54 H new ATOM 0 HZ1 LYS A 6 4.603 3.407 5.178 1.00 23.33 H new ATOM 0 HZ2 LYS A 6 3.438 3.817 4.012 1.00 23.33 H new ATOM 0 HZ3 LYS A 6 4.328 5.037 4.790 1.00 23.33 H new ATOM 104 N ARG A 7 -3.060 7.193 5.976 1.00 22.10 N ATOM 105 CA ARG A 7 -4.246 7.985 6.277 1.00 34.54 C ATOM 106 C ARG A 7 -5.193 8.022 5.081 1.00 32.03 C ATOM 107 O ARG A 7 -6.227 7.353 5.072 1.00 24.22 O ATOM 108 CB ARG A 7 -3.849 9.408 6.672 1.00 51.23 C ATOM 109 CG ARG A 7 -3.468 9.551 8.136 1.00 20.31 C ATOM 110 CD ARG A 7 -2.720 10.850 8.393 1.00 32.43 C ATOM 111 NE ARG A 7 -2.745 11.225 9.804 1.00 12.44 N ATOM 112 CZ ARG A 7 -3.790 11.796 10.395 1.00 45.05 C ATOM 113 NH1 ARG A 7 -4.888 12.055 9.699 1.00 35.34 N ATOM 114 NH2 ARG A 7 -3.736 12.109 11.683 1.00 30.40 N ATOM 0 H ARG A 7 -2.285 7.727 5.582 1.00 22.10 H new ATOM 0 HA ARG A 7 -4.763 7.515 7.113 1.00 34.54 H new ATOM 0 HB2 ARG A 7 -3.009 9.726 6.054 1.00 51.23 H new ATOM 0 HB3 ARG A 7 -4.678 10.081 6.454 1.00 51.23 H new ATOM 0 HG2 ARG A 7 -4.367 9.520 8.752 1.00 20.31 H new ATOM 0 HG3 ARG A 7 -2.847 8.707 8.436 1.00 20.31 H new ATOM 0 HD2 ARG A 7 -1.686 10.744 8.064 1.00 32.43 H new ATOM 0 HD3 ARG A 7 -3.164 11.648 7.798 1.00 32.43 H new ATOM 0 HE ARG A 7 -1.915 11.039 10.367 1.00 12.44 H new ATOM 0 HH11 ARG A 7 -4.932 11.816 8.708 1.00 35.34 H new ATOM 0 HH12 ARG A 7 -5.689 12.493 10.154 1.00 35.34 H new ATOM 0 HH21 ARG A 7 -2.892 11.912 12.221 1.00 30.40 H new ATOM 0 HH22 ARG A 7 -4.538 12.547 12.135 1.00 30.40 H new ATOM 128 N LYS A 8 -4.834 8.809 4.073 1.00 3.42 N ATOM 129 CA LYS A 8 -5.649 8.935 2.871 1.00 33.32 C ATOM 130 C LYS A 8 -5.497 7.706 1.980 1.00 14.10 C ATOM 131 O LYS A 8 -5.245 7.825 0.780 1.00 14.33 O ATOM 132 CB LYS A 8 -5.258 10.193 2.094 1.00 52.44 C ATOM 133 CG LYS A 8 -3.830 10.170 1.577 1.00 51.01 C ATOM 134 CD LYS A 8 -2.868 10.805 2.567 1.00 14.21 C ATOM 135 CE LYS A 8 -1.727 11.517 1.857 1.00 0.03 C ATOM 136 NZ LYS A 8 -1.883 12.997 1.903 1.00 41.34 N ATOM 0 H LYS A 8 -3.982 9.370 4.065 1.00 3.42 H new ATOM 0 HA LYS A 8 -6.692 9.014 3.176 1.00 33.32 H new ATOM 0 HB2 LYS A 8 -5.939 10.315 1.251 1.00 52.44 H new ATOM 0 HB3 LYS A 8 -5.388 11.063 2.738 1.00 52.44 H new ATOM 0 HG2 LYS A 8 -3.528 9.140 1.385 1.00 51.01 H new ATOM 0 HG3 LYS A 8 -3.778 10.700 0.626 1.00 51.01 H new ATOM 0 HD2 LYS A 8 -3.406 11.515 3.195 1.00 14.21 H new ATOM 0 HD3 LYS A 8 -2.464 10.037 3.227 1.00 14.21 H new ATOM 0 HE2 LYS A 8 -0.780 11.237 2.319 1.00 0.03 H new ATOM 0 HE3 LYS A 8 -1.684 11.188 0.819 1.00 0.03 H new ATOM 0 HZ1 LYS A 8 -1.086 13.446 1.408 1.00 41.34 H new ATOM 0 HZ2 LYS A 8 -2.774 13.267 1.439 1.00 41.34 H new ATOM 0 HZ3 LYS A 8 -1.898 13.314 2.893 1.00 41.34 H new ATOM 150 N CYS A 9 -5.653 6.528 2.573 1.00 35.12 N ATOM 151 CA CYS A 9 -5.534 5.277 1.832 1.00 12.12 C ATOM 152 C CYS A 9 -6.163 5.403 0.448 1.00 22.03 C ATOM 153 O CYS A 9 -7.381 5.329 0.284 1.00 43.04 O ATOM 154 CB CYS A 9 -6.198 4.137 2.606 1.00 72.15 C ATOM 155 SG CYS A 9 -5.331 3.671 4.122 1.00 32.51 S ATOM 0 H CYS A 9 -5.862 6.413 3.565 1.00 35.12 H new ATOM 0 HA CYS A 9 -4.474 5.054 1.710 1.00 12.12 H new ATOM 0 HB2 CYS A 9 -7.217 4.429 2.858 1.00 72.15 H new ATOM 0 HB3 CYS A 9 -6.268 3.264 1.957 1.00 72.15 H new ATOM 0 HG CYS A 9 -5.004 4.742 4.782 1.00 32.51 H new ATOM 161 N PRO A 10 -5.314 5.600 -0.572 1.00 32.54 N ATOM 162 CA PRO A 10 -5.764 5.741 -1.960 1.00 10.24 C ATOM 163 C PRO A 10 -6.302 4.434 -2.531 1.00 31.21 C ATOM 164 O PRO A 10 -7.281 4.427 -3.279 1.00 44.41 O ATOM 165 CB PRO A 10 -4.495 6.167 -2.702 1.00 61.11 C ATOM 166 CG PRO A 10 -3.376 5.637 -1.874 1.00 63.41 C ATOM 167 CD PRO A 10 -3.850 5.698 -0.448 1.00 71.05 C ATOM 0 HA PRO A 10 -6.587 6.450 -2.052 1.00 10.24 H new ATOM 0 HB2 PRO A 10 -4.470 5.756 -3.711 1.00 61.11 H new ATOM 0 HB3 PRO A 10 -4.438 7.251 -2.798 1.00 61.11 H new ATOM 0 HG2 PRO A 10 -3.130 4.614 -2.160 1.00 63.41 H new ATOM 0 HG3 PRO A 10 -2.473 6.232 -2.011 1.00 63.41 H new ATOM 0 HD2 PRO A 10 -3.441 4.881 0.147 1.00 71.05 H new ATOM 0 HD3 PRO A 10 -3.549 6.627 0.036 1.00 71.05 H new ATOM 175 N LEU A 11 -5.658 3.328 -2.174 1.00 10.21 N ATOM 176 CA LEU A 11 -6.073 2.013 -2.651 1.00 4.41 C ATOM 177 C LEU A 11 -6.376 1.081 -1.482 1.00 64.25 C ATOM 178 O LEU A 11 -7.295 0.264 -1.548 1.00 44.24 O ATOM 179 CB LEU A 11 -4.984 1.404 -3.536 1.00 32.40 C ATOM 180 CG LEU A 11 -5.116 -0.091 -3.828 1.00 72.44 C ATOM 181 CD1 LEU A 11 -4.495 -0.429 -5.175 1.00 11.20 C ATOM 182 CD2 LEU A 11 -4.470 -0.911 -2.721 1.00 11.33 C ATOM 0 H LEU A 11 -4.847 3.316 -1.556 1.00 10.21 H new ATOM 0 HA LEU A 11 -6.983 2.136 -3.238 1.00 4.41 H new ATOM 0 HB2 LEU A 11 -4.973 1.940 -4.485 1.00 32.40 H new ATOM 0 HB3 LEU A 11 -4.018 1.577 -3.061 1.00 32.40 H new ATOM 0 HG LEU A 11 -6.176 -0.341 -3.866 1.00 72.44 H new ATOM 0 HD11 LEU A 11 -4.598 -1.497 -5.366 1.00 11.20 H new ATOM 0 HD12 LEU A 11 -5.003 0.131 -5.960 1.00 11.20 H new ATOM 0 HD13 LEU A 11 -3.438 -0.163 -5.165 1.00 11.20 H new ATOM 0 HD21 LEU A 11 -4.574 -1.972 -2.946 1.00 11.33 H new ATOM 0 HD22 LEU A 11 -3.412 -0.657 -2.650 1.00 11.33 H new ATOM 0 HD23 LEU A 11 -4.960 -0.692 -1.772 1.00 11.33 H new ATOM 194 N PHE A 12 -5.598 1.210 -0.413 1.00 30.55 N ATOM 195 CA PHE A 12 -5.784 0.379 0.772 1.00 43.22 C ATOM 196 C PHE A 12 -7.267 0.140 1.042 1.00 45.35 C ATOM 197 O PHE A 12 -7.730 -0.999 1.060 1.00 63.23 O ATOM 198 CB PHE A 12 -5.132 1.037 1.990 1.00 41.54 C ATOM 199 CG PHE A 12 -4.315 0.088 2.819 1.00 52.12 C ATOM 200 CD1 PHE A 12 -4.663 -1.250 2.907 1.00 25.25 C ATOM 201 CD2 PHE A 12 -3.200 0.534 3.510 1.00 13.31 C ATOM 202 CE1 PHE A 12 -3.913 -2.127 3.669 1.00 1.44 C ATOM 203 CE2 PHE A 12 -2.447 -0.337 4.273 1.00 24.41 C ATOM 204 CZ PHE A 12 -2.804 -1.669 4.354 1.00 70.21 C ATOM 0 H PHE A 12 -4.833 1.881 -0.342 1.00 30.55 H new ATOM 0 HA PHE A 12 -5.307 -0.583 0.588 1.00 43.22 H new ATOM 0 HB2 PHE A 12 -4.494 1.854 1.653 1.00 41.54 H new ATOM 0 HB3 PHE A 12 -5.909 1.476 2.615 1.00 41.54 H new ATOM 0 HD1 PHE A 12 -5.530 -1.612 2.374 1.00 25.25 H new ATOM 0 HD2 PHE A 12 -2.916 1.574 3.451 1.00 13.31 H new ATOM 0 HE1 PHE A 12 -4.194 -3.168 3.729 1.00 1.44 H new ATOM 0 HE2 PHE A 12 -1.580 0.023 4.806 1.00 24.41 H new ATOM 0 HZ PHE A 12 -2.217 -2.351 4.952 1.00 70.21 H new ATOM 214 N GLY A 13 -8.006 1.225 1.251 1.00 12.24 N ATOM 215 CA GLY A 13 -9.428 1.113 1.518 1.00 12.22 C ATOM 216 C GLY A 13 -10.270 1.853 0.497 1.00 3.34 C ATOM 217 O GLY A 13 -11.292 2.448 0.838 1.00 12.42 O ATOM 0 H GLY A 13 -7.646 2.179 1.240 1.00 12.24 H new ATOM 0 HA2 GLY A 13 -9.712 0.061 1.524 1.00 12.22 H new ATOM 0 HA3 GLY A 13 -9.640 1.506 2.512 1.00 12.22 H new ATOM 221 N LYS A 14 -9.839 1.819 -0.759 1.00 62.30 N ATOM 222 CA LYS A 14 -10.559 2.491 -1.834 1.00 4.30 C ATOM 223 C LYS A 14 -12.064 2.287 -1.692 1.00 45.12 C ATOM 224 O LYS A 14 -12.849 3.205 -1.924 1.00 41.04 O ATOM 225 CB LYS A 14 -10.088 1.971 -3.194 1.00 74.31 C ATOM 226 CG LYS A 14 -10.228 0.466 -3.351 1.00 53.50 C ATOM 227 CD LYS A 14 -11.511 0.099 -4.078 1.00 63.52 C ATOM 228 CE LYS A 14 -11.226 -0.440 -5.472 1.00 53.30 C ATOM 229 NZ LYS A 14 -11.274 0.635 -6.502 1.00 74.30 N ATOM 0 H LYS A 14 -8.994 1.333 -1.058 1.00 62.30 H new ATOM 0 HA LYS A 14 -10.348 3.558 -1.767 1.00 4.30 H new ATOM 0 HB2 LYS A 14 -10.659 2.465 -3.980 1.00 74.31 H new ATOM 0 HB3 LYS A 14 -9.043 2.247 -3.337 1.00 74.31 H new ATOM 0 HG2 LYS A 14 -9.372 0.075 -3.901 1.00 53.50 H new ATOM 0 HG3 LYS A 14 -10.217 -0.006 -2.369 1.00 53.50 H new ATOM 0 HD2 LYS A 14 -12.056 -0.649 -3.502 1.00 63.52 H new ATOM 0 HD3 LYS A 14 -12.154 0.976 -4.150 1.00 63.52 H new ATOM 0 HE2 LYS A 14 -10.244 -0.912 -5.485 1.00 53.30 H new ATOM 0 HE3 LYS A 14 -11.954 -1.212 -5.719 1.00 53.30 H new ATOM 0 HZ1 LYS A 14 -11.075 0.228 -7.438 1.00 74.30 H new ATOM 0 HZ2 LYS A 14 -12.219 1.069 -6.507 1.00 74.30 H new ATOM 0 HZ3 LYS A 14 -10.562 1.360 -6.281 1.00 74.30 H new