USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 112 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 Set 1.1: A 4 CYS SG : rot 145:sc= 1.12 USER MOD Set 1.2: A 8 CYS SG : rot -112:sc= 0.624 USER MOD Set 1.3: A 10 CYS SG : rot -172:sc= 1.15 USER MOD Set 1.4: A 14 CYS SG : rot -11:sc= 0.923 USER MOD Set 1.5: A 20 CYS SG : rot 117:sc= -0.0403 USER MOD Set 1.6: A 22 CYS SG : rot 43:sc= -0.99 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0393 USER MOD Single : A 23 THR OG1 : rot 102:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 2.693 4.197 -0.551 1.00 61.20 N ATOM 27 CA CYS A 4 3.551 3.267 0.164 1.00 32.01 C ATOM 28 C CYS A 4 4.704 2.791 -0.713 1.00 22.04 C ATOM 29 O CYS A 4 4.711 3.015 -1.914 1.00 51.33 O ATOM 30 CB CYS A 4 2.731 2.044 0.568 1.00 31.23 C ATOM 31 SG CYS A 4 1.144 2.362 1.403 1.00 32.32 S ATOM 0 HA CYS A 4 3.954 3.781 1.036 1.00 32.01 H new ATOM 0 HB2 CYS A 4 2.532 1.457 -0.328 1.00 31.23 H new ATOM 0 HB3 CYS A 4 3.343 1.426 1.225 1.00 31.23 H new ATOM 0 HG CYS A 4 0.275 1.467 1.038 1.00 32.32 H new ATOM 36 N ASP A 5 5.622 2.061 -0.093 1.00 13.21 N ATOM 37 CA ASP A 5 6.808 1.447 -0.672 1.00 1.13 C ATOM 38 C ASP A 5 7.099 0.243 0.221 1.00 43.51 C ATOM 39 O ASP A 5 6.406 0.051 1.228 1.00 15.45 O ATOM 40 CB ASP A 5 7.993 2.420 -0.673 1.00 70.21 C ATOM 41 CG ASP A 5 7.779 3.544 -1.673 1.00 62.43 C ATOM 42 OD1 ASP A 5 7.659 3.265 -2.883 1.00 2.14 O ATOM 43 OD2 ASP A 5 7.637 4.700 -1.207 1.00 21.32 O ATOM 0 H ASP A 5 5.550 1.868 0.906 1.00 13.21 H new ATOM 0 HA ASP A 5 6.650 1.163 -1.713 1.00 1.13 H new ATOM 0 HB2 ASP A 5 8.125 2.838 0.325 1.00 70.21 H new ATOM 0 HB3 ASP A 5 8.909 1.882 -0.917 1.00 70.21 H new ATOM 48 N ASP A 6 8.070 -0.594 -0.130 1.00 21.01 N ATOM 49 CA ASP A 6 8.476 -1.783 0.633 1.00 73.33 C ATOM 50 C ASP A 6 8.728 -1.421 2.101 1.00 3.45 C ATOM 51 O ASP A 6 8.170 -2.059 2.999 1.00 51.40 O ATOM 52 CB ASP A 6 9.719 -2.417 -0.005 1.00 31.22 C ATOM 53 CG ASP A 6 10.888 -1.441 0.003 1.00 70.43 C ATOM 54 OD1 ASP A 6 10.906 -0.549 -0.870 1.00 23.25 O ATOM 55 OD2 ASP A 6 11.701 -1.479 0.950 1.00 1.21 O ATOM 0 H ASP A 6 8.618 -0.464 -0.981 1.00 21.01 H new ATOM 0 HA ASP A 6 7.668 -2.514 0.607 1.00 73.33 H new ATOM 0 HB2 ASP A 6 9.991 -3.322 0.539 1.00 31.22 H new ATOM 0 HB3 ASP A 6 9.496 -2.716 -1.029 1.00 31.22 H new ATOM 60 N LYS A 7 9.424 -0.304 2.354 1.00 14.34 N ATOM 61 CA LYS A 7 9.749 0.211 3.686 1.00 54.31 C ATOM 62 C LYS A 7 8.513 0.412 4.556 1.00 61.15 C ATOM 63 O LYS A 7 8.585 0.407 5.785 1.00 41.41 O ATOM 64 CB LYS A 7 10.527 1.537 3.561 1.00 63.04 C ATOM 65 CG LYS A 7 9.860 2.606 2.678 1.00 65.33 C ATOM 66 CD LYS A 7 10.661 3.913 2.642 1.00 71.41 C ATOM 67 CE LYS A 7 11.924 3.800 1.782 1.00 25.04 C ATOM 68 NZ LYS A 7 12.858 4.909 2.052 1.00 71.34 N ATOM 0 H LYS A 7 9.789 0.286 1.606 1.00 14.34 H new ATOM 0 HA LYS A 7 10.368 -0.539 4.178 1.00 54.31 H new ATOM 0 HB2 LYS A 7 10.671 1.951 4.559 1.00 63.04 H new ATOM 0 HB3 LYS A 7 11.517 1.322 3.159 1.00 63.04 H new ATOM 0 HG2 LYS A 7 9.752 2.221 1.664 1.00 65.33 H new ATOM 0 HG3 LYS A 7 8.856 2.808 3.051 1.00 65.33 H new ATOM 0 HD2 LYS A 7 10.030 4.712 2.253 1.00 71.41 H new ATOM 0 HD3 LYS A 7 10.940 4.193 3.658 1.00 71.41 H new ATOM 0 HE2 LYS A 7 12.418 2.849 1.981 1.00 25.04 H new ATOM 0 HE3 LYS A 7 11.649 3.802 0.727 1.00 25.04 H new ATOM 0 HZ1 LYS A 7 13.703 4.804 1.455 1.00 71.34 H new ATOM 0 HZ2 LYS A 7 12.393 5.814 1.838 1.00 71.34 H new ATOM 0 HZ3 LYS A 7 13.138 4.891 3.054 1.00 71.34 H new ATOM 82 N CYS A 8 7.363 0.612 3.924 1.00 52.54 N ATOM 83 CA CYS A 8 6.099 0.830 4.583 1.00 11.41 C ATOM 84 C CYS A 8 5.513 -0.435 5.225 1.00 42.43 C ATOM 85 O CYS A 8 4.447 -0.342 5.832 1.00 4.34 O ATOM 86 CB CYS A 8 5.130 1.388 3.547 1.00 24.14 C ATOM 87 SG CYS A 8 3.675 2.093 4.307 1.00 40.31 S ATOM 0 H CYS A 8 7.291 0.626 2.907 1.00 52.54 H new ATOM 0 HA CYS A 8 6.260 1.527 5.405 1.00 11.41 H new ATOM 0 HB2 CYS A 8 5.634 2.150 2.952 1.00 24.14 H new ATOM 0 HB3 CYS A 8 4.833 0.593 2.863 1.00 24.14 H new ATOM 0 HG CYS A 8 2.637 1.366 4.015 1.00 40.31 H new ATOM 92 N GLY A 9 6.136 -1.610 5.106 1.00 34.20 N ATOM 93 CA GLY A 9 5.595 -2.825 5.691 1.00 25.25 C ATOM 94 C GLY A 9 4.333 -3.154 4.916 1.00 21.21 C ATOM 95 O GLY A 9 3.295 -3.481 5.501 1.00 22.45 O ATOM 0 H GLY A 9 7.017 -1.739 4.608 1.00 34.20 H new ATOM 0 HA2 GLY A 9 6.315 -3.641 5.624 1.00 25.25 H new ATOM 0 HA3 GLY A 9 5.374 -2.681 6.749 1.00 25.25 H new ATOM 99 N CYS A 10 4.365 -2.855 3.612 1.00 44.51 N ATOM 100 CA CYS A 10 3.287 -3.098 2.696 1.00 53.43 C ATOM 101 C CYS A 10 3.769 -4.144 1.695 1.00 25.10 C ATOM 102 O CYS A 10 4.978 -4.306 1.524 1.00 34.44 O ATOM 103 CB CYS A 10 2.811 -1.820 1.978 1.00 53.24 C ATOM 104 SG CYS A 10 2.014 -0.509 2.938 1.00 22.51 S ATOM 0 H CYS A 10 5.176 -2.424 3.169 1.00 44.51 H new ATOM 0 HA CYS A 10 2.419 -3.456 3.250 1.00 53.43 H new ATOM 0 HB2 CYS A 10 3.676 -1.382 1.481 1.00 53.24 H new ATOM 0 HB3 CYS A 10 2.114 -2.123 1.197 1.00 53.24 H new ATOM 0 HG CYS A 10 1.537 0.391 2.131 1.00 22.51 H new ATOM 109 N ALA A 11 2.828 -4.821 1.030 1.00 33.13 N ATOM 110 CA ALA A 11 3.150 -5.831 0.031 1.00 62.32 C ATOM 111 C ALA A 11 4.014 -5.181 -1.055 1.00 24.13 C ATOM 112 O ALA A 11 3.996 -3.952 -1.206 1.00 30.13 O ATOM 113 CB ALA A 11 1.850 -6.412 -0.537 1.00 3.12 C ATOM 0 H ALA A 11 1.828 -4.682 1.172 1.00 33.13 H new ATOM 0 HA ALA A 11 3.713 -6.655 0.470 1.00 62.32 H new ATOM 0 HB1 ALA A 11 2.086 -7.169 -1.285 1.00 3.12 H new ATOM 0 HB2 ALA A 11 1.272 -6.866 0.268 1.00 3.12 H new ATOM 0 HB3 ALA A 11 1.266 -5.615 -0.998 1.00 3.12 H new ATOM 119 N VAL A 12 4.769 -5.984 -1.793 1.00 42.32 N ATOM 120 CA VAL A 12 5.649 -5.517 -2.850 1.00 62.44 C ATOM 121 C VAL A 12 5.247 -6.325 -4.087 1.00 1.41 C ATOM 122 O VAL A 12 5.553 -7.515 -4.108 1.00 62.41 O ATOM 123 CB VAL A 12 7.124 -5.690 -2.420 1.00 12.45 C ATOM 124 CG1 VAL A 12 8.066 -5.116 -3.484 1.00 71.54 C ATOM 125 CG2 VAL A 12 7.407 -4.964 -1.090 1.00 24.30 C ATOM 0 H VAL A 12 4.785 -6.996 -1.670 1.00 42.32 H new ATOM 0 HA VAL A 12 5.554 -4.453 -3.069 1.00 62.44 H new ATOM 0 HB VAL A 12 7.298 -6.759 -2.298 1.00 12.45 H new ATOM 0 HG11 VAL A 12 9.100 -5.247 -3.164 1.00 71.54 H new ATOM 0 HG12 VAL A 12 7.910 -5.638 -4.428 1.00 71.54 H new ATOM 0 HG13 VAL A 12 7.859 -4.054 -3.618 1.00 71.54 H new ATOM 0 HG21 VAL A 12 8.452 -5.104 -0.814 1.00 24.30 H new ATOM 0 HG22 VAL A 12 7.202 -3.900 -1.206 1.00 24.30 H new ATOM 0 HG23 VAL A 12 6.767 -5.374 -0.308 1.00 24.30 H new ATOM 135 N PRO A 13 4.527 -5.734 -5.061 1.00 14.44 N ATOM 136 CA PRO A 13 4.048 -4.344 -5.091 1.00 20.24 C ATOM 137 C PRO A 13 2.907 -4.092 -4.088 1.00 34.10 C ATOM 138 O PRO A 13 2.301 -5.023 -3.563 1.00 32.33 O ATOM 139 CB PRO A 13 3.507 -4.162 -6.512 1.00 63.45 C ATOM 140 CG PRO A 13 3.041 -5.562 -6.909 1.00 55.45 C ATOM 141 CD PRO A 13 4.055 -6.471 -6.219 1.00 61.44 C ATOM 0 HA PRO A 13 4.848 -3.654 -4.824 1.00 20.24 H new ATOM 0 HB2 PRO A 13 2.686 -3.445 -6.538 1.00 63.45 H new ATOM 0 HB3 PRO A 13 4.277 -3.790 -7.188 1.00 63.45 H new ATOM 0 HG2 PRO A 13 2.025 -5.760 -6.569 1.00 55.45 H new ATOM 0 HG3 PRO A 13 3.048 -5.698 -7.990 1.00 55.45 H new ATOM 0 HD2 PRO A 13 3.595 -7.414 -5.921 1.00 61.44 H new ATOM 0 HD3 PRO A 13 4.879 -6.716 -6.889 1.00 61.44 H new ATOM 149 N CYS A 14 2.612 -2.823 -3.776 1.00 70.43 N ATOM 150 CA CYS A 14 1.528 -2.478 -2.869 1.00 71.35 C ATOM 151 C CYS A 14 0.273 -2.458 -3.747 1.00 63.12 C ATOM 152 O CYS A 14 0.134 -1.510 -4.521 1.00 0.41 O ATOM 153 CB CYS A 14 1.750 -1.118 -2.180 1.00 23.12 C ATOM 154 SG CYS A 14 0.583 -0.794 -0.812 1.00 23.04 S ATOM 0 H CYS A 14 3.118 -2.018 -4.146 1.00 70.43 H new ATOM 0 HA CYS A 14 1.452 -3.196 -2.052 1.00 71.35 H new ATOM 0 HB2 CYS A 14 2.769 -1.077 -1.795 1.00 23.12 H new ATOM 0 HB3 CYS A 14 1.657 -0.325 -2.922 1.00 23.12 H new ATOM 0 HG CYS A 14 -0.363 -1.685 -0.829 1.00 23.04 H new ATOM 159 N PRO A 15 -0.670 -3.411 -3.631 1.00 64.15 N ATOM 160 CA PRO A 15 -1.867 -3.423 -4.468 1.00 25.52 C ATOM 161 C PRO A 15 -2.784 -2.232 -4.222 1.00 25.22 C ATOM 162 O PRO A 15 -3.675 -1.981 -5.025 1.00 22.01 O ATOM 163 CB PRO A 15 -2.595 -4.728 -4.140 1.00 33.22 C ATOM 164 CG PRO A 15 -2.097 -5.075 -2.747 1.00 60.55 C ATOM 165 CD PRO A 15 -0.661 -4.576 -2.765 1.00 12.34 C ATOM 0 HA PRO A 15 -1.581 -3.354 -5.518 1.00 25.52 H new ATOM 0 HB2 PRO A 15 -3.677 -4.599 -4.158 1.00 33.22 H new ATOM 0 HB3 PRO A 15 -2.355 -5.512 -4.858 1.00 33.22 H new ATOM 0 HG2 PRO A 15 -2.686 -4.583 -1.973 1.00 60.55 H new ATOM 0 HG3 PRO A 15 -2.150 -6.147 -2.554 1.00 60.55 H new ATOM 0 HD2 PRO A 15 -0.322 -4.318 -1.762 1.00 12.34 H new ATOM 0 HD3 PRO A 15 0.017 -5.342 -3.143 1.00 12.34 H new ATOM 173 N GLY A 16 -2.631 -1.523 -3.098 1.00 51.53 N ATOM 174 CA GLY A 16 -3.455 -0.366 -2.771 1.00 33.10 C ATOM 175 C GLY A 16 -4.857 -0.750 -2.291 1.00 2.03 C ATOM 176 O GLY A 16 -5.380 -0.073 -1.409 1.00 45.00 O ATOM 0 H GLY A 16 -1.929 -1.740 -2.391 1.00 51.53 H new ATOM 0 HA2 GLY A 16 -2.959 0.220 -1.997 1.00 33.10 H new ATOM 0 HA3 GLY A 16 -3.540 0.273 -3.650 1.00 33.10 H new ATOM 180 N GLY A 17 -5.418 -1.858 -2.778 1.00 44.45 N ATOM 181 CA GLY A 17 -6.735 -2.352 -2.426 1.00 74.02 C ATOM 182 C GLY A 17 -6.728 -3.197 -1.168 1.00 44.24 C ATOM 183 O GLY A 17 -6.093 -2.834 -0.177 1.00 71.31 O ATOM 0 H GLY A 17 -4.942 -2.454 -3.455 1.00 44.45 H new ATOM 0 HA2 GLY A 17 -7.410 -1.507 -2.287 1.00 74.02 H new ATOM 0 HA3 GLY A 17 -7.130 -2.943 -3.253 1.00 74.02 H new ATOM 187 N THR A 18 -7.428 -4.329 -1.219 1.00 42.34 N ATOM 188 CA THR A 18 -7.579 -5.278 -0.125 1.00 73.25 C ATOM 189 C THR A 18 -6.219 -5.670 0.452 1.00 65.32 C ATOM 190 O THR A 18 -6.036 -5.688 1.667 1.00 23.34 O ATOM 191 CB THR A 18 -8.388 -6.490 -0.620 1.00 41.13 C ATOM 192 OG1 THR A 18 -9.461 -6.082 -1.456 1.00 4.32 O ATOM 193 CG2 THR A 18 -8.987 -7.258 0.549 1.00 10.14 C ATOM 0 H THR A 18 -7.925 -4.619 -2.061 1.00 42.34 H new ATOM 0 HA THR A 18 -8.130 -4.816 0.694 1.00 73.25 H new ATOM 0 HB THR A 18 -7.696 -7.123 -1.176 1.00 41.13 H new ATOM 0 HG1 THR A 18 -9.958 -6.871 -1.758 1.00 4.32 H new ATOM 0 HG21 THR A 18 -9.554 -8.110 0.173 1.00 10.14 H new ATOM 0 HG22 THR A 18 -8.187 -7.613 1.199 1.00 10.14 H new ATOM 0 HG23 THR A 18 -9.650 -6.602 1.114 1.00 10.14 H new ATOM 201 N GLY A 19 -5.222 -5.886 -0.411 1.00 34.14 N ATOM 202 CA GLY A 19 -3.881 -6.248 0.003 1.00 30.12 C ATOM 203 C GLY A 19 -3.123 -5.092 0.659 1.00 1.35 C ATOM 204 O GLY A 19 -1.919 -5.227 0.892 1.00 71.12 O ATOM 0 H GLY A 19 -5.333 -5.812 -1.422 1.00 34.14 H new ATOM 0 HA2 GLY A 19 -3.936 -7.082 0.703 1.00 30.12 H new ATOM 0 HA3 GLY A 19 -3.321 -6.596 -0.865 1.00 30.12 H new ATOM 208 N CYS A 20 -3.735 -3.921 0.897 1.00 62.10 N ATOM 209 CA CYS A 20 -3.074 -2.811 1.559 1.00 3.54 C ATOM 210 C CYS A 20 -3.788 -2.480 2.864 1.00 31.02 C ATOM 211 O CYS A 20 -4.910 -1.989 2.870 1.00 10.43 O ATOM 212 CB CYS A 20 -2.908 -1.581 0.684 1.00 1.44 C ATOM 213 SG CYS A 20 -1.810 -0.428 1.542 1.00 41.22 S ATOM 0 H CYS A 20 -4.701 -3.728 0.632 1.00 62.10 H new ATOM 0 HA CYS A 20 -2.058 -3.139 1.778 1.00 3.54 H new ATOM 0 HB2 CYS A 20 -2.490 -1.856 -0.284 1.00 1.44 H new ATOM 0 HB3 CYS A 20 -3.875 -1.116 0.493 1.00 1.44 H new ATOM 0 HG CYS A 20 -0.726 -0.260 0.844 1.00 41.22 H new ATOM 218 N ARG A 21 -3.094 -2.713 3.981 1.00 74.20 N ATOM 219 CA ARG A 21 -3.640 -2.457 5.329 1.00 50.35 C ATOM 220 C ARG A 21 -3.651 -0.982 5.708 1.00 22.55 C ATOM 221 O ARG A 21 -4.114 -0.605 6.779 1.00 40.12 O ATOM 222 CB ARG A 21 -2.844 -3.232 6.391 1.00 10.33 C ATOM 223 CG ARG A 21 -2.800 -4.755 6.188 1.00 41.15 C ATOM 224 CD ARG A 21 -1.677 -5.350 7.043 1.00 2.12 C ATOM 225 NE ARG A 21 -1.984 -5.295 8.481 1.00 70.11 N ATOM 226 CZ ARG A 21 -1.128 -5.085 9.488 1.00 33.21 C ATOM 227 NH1 ARG A 21 0.170 -4.895 9.253 1.00 71.05 N ATOM 228 NH2 ARG A 21 -1.586 -5.070 10.733 1.00 74.41 N ATOM 0 H ARG A 21 -2.143 -3.082 3.984 1.00 74.20 H new ATOM 0 HA ARG A 21 -4.675 -2.799 5.297 1.00 50.35 H new ATOM 0 HB2 ARG A 21 -1.822 -2.853 6.405 1.00 10.33 H new ATOM 0 HB3 ARG A 21 -3.275 -3.024 7.370 1.00 10.33 H new ATOM 0 HG2 ARG A 21 -3.757 -5.198 6.465 1.00 41.15 H new ATOM 0 HG3 ARG A 21 -2.634 -4.988 5.136 1.00 41.15 H new ATOM 0 HD2 ARG A 21 -1.509 -6.386 6.749 1.00 2.12 H new ATOM 0 HD3 ARG A 21 -0.750 -4.809 6.850 1.00 2.12 H new ATOM 0 HE ARG A 21 -2.961 -5.433 8.740 1.00 70.11 H new ATOM 0 HH11 ARG A 21 0.522 -4.909 8.296 1.00 71.05 H new ATOM 0 HH12 ARG A 21 0.811 -4.736 10.030 1.00 71.05 H new ATOM 0 HH21 ARG A 21 -2.579 -5.217 10.913 1.00 74.41 H new ATOM 0 HH22 ARG A 21 -0.945 -4.911 11.510 1.00 74.41 H new ATOM 242 N CYS A 22 -3.061 -0.149 4.867 1.00 41.14 N ATOM 243 CA CYS A 22 -2.972 1.275 5.030 1.00 63.41 C ATOM 244 C CYS A 22 -3.076 1.860 3.640 1.00 44.44 C ATOM 245 O CYS A 22 -2.053 2.037 2.955 1.00 73.40 O ATOM 246 CB CYS A 22 -1.679 1.620 5.748 1.00 4.01 C ATOM 247 SG CYS A 22 -0.174 0.974 4.999 1.00 73.45 S ATOM 0 H CYS A 22 -2.611 -0.474 4.011 1.00 41.14 H new ATOM 0 HA CYS A 22 -3.767 1.692 5.648 1.00 63.41 H new ATOM 0 HB2 CYS A 22 -1.596 2.705 5.808 1.00 4.01 H new ATOM 0 HB3 CYS A 22 -1.742 1.248 6.771 1.00 4.01 H new ATOM 0 HG CYS A 22 -0.228 1.132 3.710 1.00 73.45 H new ATOM 252 N THR A 23 -4.323 2.015 3.219 1.00 1.23 N ATOM 253 CA THR A 23 -4.766 2.589 1.955 1.00 24.14 C ATOM 254 C THR A 23 -5.376 3.971 2.282 1.00 25.33 C ATOM 255 O THR A 23 -5.288 4.408 3.437 1.00 74.44 O ATOM 256 CB THR A 23 -5.714 1.591 1.266 1.00 13.24 C ATOM 257 OG1 THR A 23 -6.047 2.041 -0.023 1.00 3.45 O ATOM 258 CG2 THR A 23 -7.008 1.290 2.029 1.00 10.23 C ATOM 0 H THR A 23 -5.111 1.721 3.795 1.00 1.23 H new ATOM 0 HA THR A 23 -3.963 2.757 1.237 1.00 24.14 H new ATOM 0 HB THR A 23 -5.151 0.658 1.232 1.00 13.24 H new ATOM 0 HG1 THR A 23 -5.524 1.546 -0.688 1.00 3.45 H new ATOM 0 HG21 THR A 23 -7.607 0.577 1.462 1.00 10.23 H new ATOM 0 HG22 THR A 23 -6.766 0.866 3.003 1.00 10.23 H new ATOM 0 HG23 THR A 23 -7.573 2.212 2.165 1.00 10.23 H new