USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 105 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 3 CYS SG : rot 180:sc= 0.0884 USER MOD Set 1.2: A 7 CYS SG : rot -166:sc= -0.517 USER MOD Set 1.3: A 9 CYS SG : rot 24:sc= 0.385 USER MOD Set 1.4: A 13 CYS SG : rot 143:sc= -1.11 USER MOD Set 1.5: A 19 CYS SG : rot 180:sc= -1.25 USER MOD Set 1.6: A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.0232 (180deg=-0.197) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.431 -4.903 -4.471 1.00 73.25 N ATOM 18 CA CYS A 3 -1.287 -4.442 -3.121 1.00 64.45 C ATOM 19 C CYS A 3 -2.639 -4.001 -2.535 1.00 20.23 C ATOM 20 O CYS A 3 -3.498 -3.493 -3.244 1.00 74.13 O ATOM 21 CB CYS A 3 -0.282 -3.302 -3.081 1.00 52.14 C ATOM 22 SG CYS A 3 1.307 -3.698 -3.816 1.00 63.23 S ATOM 0 HA CYS A 3 -0.921 -5.264 -2.507 1.00 64.45 H new ATOM 0 HB2 CYS A 3 -0.705 -2.441 -3.599 1.00 52.14 H new ATOM 0 HB3 CYS A 3 -0.126 -3.006 -2.044 1.00 52.14 H new ATOM 0 HG CYS A 3 2.092 -2.665 -3.735 1.00 63.23 H new ATOM 27 N ASP A 4 -2.790 -4.198 -1.257 1.00 54.34 N ATOM 28 CA ASP A 4 -3.996 -3.881 -0.527 1.00 2.44 C ATOM 29 C ASP A 4 -3.529 -3.621 0.899 1.00 60.23 C ATOM 30 O ASP A 4 -2.303 -3.581 1.133 1.00 42.35 O ATOM 31 CB ASP A 4 -4.941 -5.095 -0.570 1.00 24.34 C ATOM 32 CG ASP A 4 -6.368 -4.788 -0.189 1.00 2.00 C ATOM 33 OD1 ASP A 4 -6.680 -4.719 1.006 1.00 32.20 O ATOM 34 OD2 ASP A 4 -7.226 -4.667 -1.101 1.00 53.23 O ATOM 0 H ASP A 4 -2.057 -4.596 -0.670 1.00 54.34 H new ATOM 0 HA ASP A 4 -4.534 -3.027 -0.938 1.00 2.44 H new ATOM 0 HB2 ASP A 4 -4.929 -5.514 -1.576 1.00 24.34 H new ATOM 0 HB3 ASP A 4 -4.556 -5.864 0.100 1.00 24.34 H new ATOM 39 N ASP A 5 -4.428 -3.523 1.856 1.00 61.34 N ATOM 40 CA ASP A 5 -4.024 -3.222 3.246 1.00 32.30 C ATOM 41 C ASP A 5 -3.398 -4.453 3.862 1.00 22.25 C ATOM 42 O ASP A 5 -2.582 -4.368 4.785 1.00 5.02 O ATOM 43 CB ASP A 5 -5.192 -2.714 4.132 1.00 13.34 C ATOM 44 CG ASP A 5 -6.154 -3.795 4.609 1.00 31.11 C ATOM 45 OD1 ASP A 5 -5.889 -4.418 5.659 1.00 52.13 O ATOM 46 OD2 ASP A 5 -7.215 -3.997 3.980 1.00 10.21 O ATOM 0 H ASP A 5 -5.432 -3.642 1.718 1.00 61.34 H new ATOM 0 HA ASP A 5 -3.301 -2.407 3.201 1.00 32.30 H new ATOM 0 HB2 ASP A 5 -4.775 -2.210 5.003 1.00 13.34 H new ATOM 0 HB3 ASP A 5 -5.756 -1.968 3.572 1.00 13.34 H new ATOM 51 N LYS A 6 -3.741 -5.596 3.292 1.00 41.00 N ATOM 52 CA LYS A 6 -3.220 -6.890 3.715 1.00 11.10 C ATOM 53 C LYS A 6 -1.798 -7.076 3.190 1.00 4.23 C ATOM 54 O LYS A 6 -1.107 -8.020 3.553 1.00 71.23 O ATOM 55 CB LYS A 6 -4.086 -8.017 3.143 1.00 24.40 C ATOM 56 CG LYS A 6 -5.567 -7.965 3.494 1.00 55.40 C ATOM 57 CD LYS A 6 -5.818 -8.081 4.983 1.00 14.22 C ATOM 58 CE LYS A 6 -7.304 -8.167 5.285 1.00 11.30 C ATOM 59 NZ LYS A 6 -7.904 -9.435 4.807 1.00 4.30 N ATOM 0 H LYS A 6 -4.397 -5.655 2.513 1.00 41.00 H new ATOM 0 HA LYS A 6 -3.229 -6.923 4.804 1.00 11.10 H new ATOM 0 HB2 LYS A 6 -3.990 -8.007 2.057 1.00 24.40 H new ATOM 0 HB3 LYS A 6 -3.684 -8.969 3.490 1.00 24.40 H new ATOM 0 HG2 LYS A 6 -5.990 -7.029 3.130 1.00 55.40 H new ATOM 0 HG3 LYS A 6 -6.087 -8.772 2.978 1.00 55.40 H new ATOM 0 HD2 LYS A 6 -5.314 -8.966 5.372 1.00 14.22 H new ATOM 0 HD3 LYS A 6 -5.390 -7.219 5.495 1.00 14.22 H new ATOM 0 HE2 LYS A 6 -7.460 -8.077 6.360 1.00 11.30 H new ATOM 0 HE3 LYS A 6 -7.817 -7.326 4.817 1.00 11.30 H new ATOM 0 HZ1 LYS A 6 -8.844 -9.557 5.235 1.00 4.30 H new ATOM 0 HZ2 LYS A 6 -7.996 -9.407 3.771 1.00 4.30 H new ATOM 0 HZ3 LYS A 6 -7.294 -10.232 5.079 1.00 4.30 H new ATOM 73 N CYS A 7 -1.374 -6.168 2.332 1.00 1.03 N ATOM 74 CA CYS A 7 -0.076 -6.268 1.715 1.00 22.22 C ATOM 75 C CYS A 7 0.957 -5.616 2.601 1.00 1.01 C ATOM 76 O CYS A 7 2.152 -5.869 2.477 1.00 62.10 O ATOM 77 CB CYS A 7 -0.097 -5.566 0.366 1.00 44.33 C ATOM 78 SG CYS A 7 0.990 -6.274 -0.848 1.00 55.14 S ATOM 0 H CYS A 7 -1.916 -5.352 2.049 1.00 1.03 H new ATOM 0 HA CYS A 7 0.175 -7.319 1.575 1.00 22.22 H new ATOM 0 HB2 CYS A 7 -1.115 -5.582 -0.022 1.00 44.33 H new ATOM 0 HB3 CYS A 7 0.172 -4.520 0.511 1.00 44.33 H new ATOM 0 HG CYS A 7 1.119 -5.452 -1.847 1.00 55.14 H new ATOM 83 N GLY A 8 0.504 -4.719 3.443 1.00 23.20 N ATOM 84 CA GLY A 8 1.406 -4.034 4.329 1.00 32.34 C ATOM 85 C GLY A 8 1.828 -2.747 3.707 1.00 12.30 C ATOM 86 O GLY A 8 2.519 -1.942 4.303 1.00 33.43 O ATOM 0 H GLY A 8 -0.476 -4.450 3.532 1.00 23.20 H new ATOM 0 HA2 GLY A 8 0.920 -3.846 5.286 1.00 32.34 H new ATOM 0 HA3 GLY A 8 2.278 -4.656 4.531 1.00 32.34 H new ATOM 90 N CYS A 9 1.391 -2.558 2.485 1.00 5.21 N ATOM 91 CA CYS A 9 1.686 -1.401 1.743 1.00 21.20 C ATOM 92 C CYS A 9 0.681 -0.312 2.035 1.00 60.13 C ATOM 93 O CYS A 9 -0.365 -0.569 2.628 1.00 53.23 O ATOM 94 CB CYS A 9 1.674 -1.730 0.279 1.00 23.21 C ATOM 95 SG CYS A 9 3.176 -2.484 -0.362 1.00 2.30 S ATOM 0 H CYS A 9 0.809 -3.231 1.986 1.00 5.21 H new ATOM 0 HA CYS A 9 2.675 -1.041 2.028 1.00 21.20 H new ATOM 0 HB2 CYS A 9 0.839 -2.403 0.083 1.00 23.21 H new ATOM 0 HB3 CYS A 9 1.482 -0.814 -0.279 1.00 23.21 H new ATOM 0 HG CYS A 9 3.819 -3.064 0.608 1.00 2.30 H new ATOM 100 N ALA A 10 1.003 0.880 1.598 1.00 42.31 N ATOM 101 CA ALA A 10 0.129 2.025 1.742 1.00 43.23 C ATOM 102 C ALA A 10 -1.089 1.789 0.882 1.00 32.03 C ATOM 103 O ALA A 10 -1.010 1.036 -0.083 1.00 45.24 O ATOM 104 CB ALA A 10 0.857 3.268 1.280 1.00 75.31 C ATOM 0 H ALA A 10 1.884 1.088 1.129 1.00 42.31 H new ATOM 0 HA ALA A 10 -0.168 2.159 2.782 1.00 43.23 H new ATOM 0 HB1 ALA A 10 0.203 4.133 1.386 1.00 75.31 H new ATOM 0 HB2 ALA A 10 1.751 3.412 1.886 1.00 75.31 H new ATOM 0 HB3 ALA A 10 1.142 3.155 0.234 1.00 75.31 H new ATOM 110 N VAL A 11 -2.197 2.372 1.225 1.00 61.45 N ATOM 111 CA VAL A 11 -3.404 2.194 0.458 1.00 14.11 C ATOM 112 C VAL A 11 -4.009 3.567 0.204 1.00 12.44 C ATOM 113 O VAL A 11 -4.471 4.220 1.147 1.00 50.24 O ATOM 114 CB VAL A 11 -4.449 1.300 1.194 1.00 40.51 C ATOM 115 CG1 VAL A 11 -5.644 1.019 0.297 1.00 60.20 C ATOM 116 CG2 VAL A 11 -3.833 -0.006 1.678 1.00 75.54 C ATOM 0 H VAL A 11 -2.296 2.981 2.037 1.00 61.45 H new ATOM 0 HA VAL A 11 -3.148 1.690 -0.474 1.00 14.11 H new ATOM 0 HB VAL A 11 -4.789 1.852 2.070 1.00 40.51 H new ATOM 0 HG11 VAL A 11 -6.360 0.394 0.830 1.00 60.20 H new ATOM 0 HG12 VAL A 11 -6.120 1.960 0.019 1.00 60.20 H new ATOM 0 HG13 VAL A 11 -5.310 0.502 -0.602 1.00 60.20 H new ATOM 0 HG21 VAL A 11 -4.593 -0.601 2.185 1.00 75.54 H new ATOM 0 HG22 VAL A 11 -3.445 -0.564 0.825 1.00 75.54 H new ATOM 0 HG23 VAL A 11 -3.019 0.210 2.370 1.00 75.54 H new ATOM 126 N PRO A 12 -4.008 4.049 -1.043 1.00 21.31 N ATOM 127 CA PRO A 12 -3.470 3.326 -2.210 1.00 62.54 C ATOM 128 C PRO A 12 -1.941 3.300 -2.208 1.00 12.55 C ATOM 129 O PRO A 12 -1.291 4.209 -1.664 1.00 44.31 O ATOM 130 CB PRO A 12 -3.973 4.150 -3.416 1.00 71.15 C ATOM 131 CG PRO A 12 -4.929 5.149 -2.849 1.00 61.32 C ATOM 132 CD PRO A 12 -4.529 5.352 -1.420 1.00 74.35 C ATOM 0 HA PRO A 12 -3.790 2.284 -2.223 1.00 62.54 H new ATOM 0 HB2 PRO A 12 -3.146 4.644 -3.925 1.00 71.15 H new ATOM 0 HB3 PRO A 12 -4.463 3.511 -4.150 1.00 71.15 H new ATOM 0 HG2 PRO A 12 -4.884 6.087 -3.402 1.00 61.32 H new ATOM 0 HG3 PRO A 12 -5.955 4.787 -2.918 1.00 61.32 H new ATOM 0 HD2 PRO A 12 -3.776 6.134 -1.318 1.00 74.35 H new ATOM 0 HD3 PRO A 12 -5.377 5.643 -0.800 1.00 74.35 H new ATOM 140 N CYS A 13 -1.369 2.264 -2.772 1.00 10.44 N ATOM 141 CA CYS A 13 0.055 2.150 -2.828 1.00 43.30 C ATOM 142 C CYS A 13 0.578 2.923 -4.047 1.00 45.10 C ATOM 143 O CYS A 13 -0.003 2.840 -5.133 1.00 2.45 O ATOM 144 CB CYS A 13 0.499 0.663 -2.824 1.00 14.20 C ATOM 145 SG CYS A 13 2.283 0.453 -2.819 1.00 23.23 S ATOM 0 H CYS A 13 -1.876 1.489 -3.198 1.00 10.44 H new ATOM 0 HA CYS A 13 0.493 2.595 -1.935 1.00 43.30 H new ATOM 0 HB2 CYS A 13 0.080 0.168 -1.948 1.00 14.20 H new ATOM 0 HB3 CYS A 13 0.084 0.165 -3.700 1.00 14.20 H new ATOM 0 HG CYS A 13 2.598 -0.567 -2.077 1.00 23.23 H new ATOM 150 N PRO A 14 1.652 3.728 -3.870 1.00 21.25 N ATOM 151 CA PRO A 14 2.209 4.568 -4.948 1.00 64.24 C ATOM 152 C PRO A 14 3.068 3.788 -5.956 1.00 42.21 C ATOM 153 O PRO A 14 3.472 4.320 -6.993 1.00 73.45 O ATOM 154 CB PRO A 14 3.072 5.560 -4.180 1.00 33.43 C ATOM 155 CG PRO A 14 3.541 4.793 -2.996 1.00 71.42 C ATOM 156 CD PRO A 14 2.386 3.922 -2.594 1.00 62.11 C ATOM 0 HA PRO A 14 1.423 5.015 -5.556 1.00 64.24 H new ATOM 0 HB2 PRO A 14 3.909 5.912 -4.784 1.00 33.43 H new ATOM 0 HB3 PRO A 14 2.501 6.440 -3.884 1.00 33.43 H new ATOM 0 HG2 PRO A 14 4.418 4.193 -3.240 1.00 71.42 H new ATOM 0 HG3 PRO A 14 3.828 5.462 -2.185 1.00 71.42 H new ATOM 0 HD2 PRO A 14 2.723 2.974 -2.174 1.00 62.11 H new ATOM 0 HD3 PRO A 14 1.763 4.401 -1.839 1.00 62.11 H new ATOM 164 N GLY A 15 3.386 2.557 -5.629 1.00 12.51 N ATOM 165 CA GLY A 15 4.172 1.715 -6.521 1.00 3.23 C ATOM 166 C GLY A 15 5.673 1.888 -6.339 1.00 1.43 C ATOM 167 O GLY A 15 6.429 0.909 -6.376 1.00 41.31 O ATOM 0 H GLY A 15 3.116 2.110 -4.753 1.00 12.51 H new ATOM 0 HA2 GLY A 15 3.910 0.671 -6.350 1.00 3.23 H new ATOM 0 HA3 GLY A 15 3.909 1.945 -7.553 1.00 3.23 H new ATOM 171 N GLY A 16 6.107 3.114 -6.153 1.00 35.20 N ATOM 172 CA GLY A 16 7.509 3.385 -5.958 1.00 24.33 C ATOM 173 C GLY A 16 7.872 3.370 -4.496 1.00 32.50 C ATOM 174 O GLY A 16 7.727 2.345 -3.830 1.00 72.32 O ATOM 0 H GLY A 16 5.507 3.939 -6.133 1.00 35.20 H new ATOM 0 HA2 GLY A 16 8.103 2.641 -6.490 1.00 24.33 H new ATOM 0 HA3 GLY A 16 7.757 4.356 -6.386 1.00 24.33 H new ATOM 178 N THR A 17 8.317 4.481 -3.983 1.00 74.51 N ATOM 179 CA THR A 17 8.655 4.568 -2.593 1.00 5.42 C ATOM 180 C THR A 17 7.368 4.557 -1.767 1.00 11.15 C ATOM 181 O THR A 17 6.533 5.478 -1.848 1.00 23.13 O ATOM 182 CB THR A 17 9.415 5.837 -2.317 1.00 33.50 C ATOM 183 OG1 THR A 17 10.450 5.980 -3.302 1.00 1.33 O ATOM 184 CG2 THR A 17 10.042 5.798 -0.937 1.00 14.14 C ATOM 0 H THR A 17 8.454 5.343 -4.510 1.00 74.51 H new ATOM 0 HA THR A 17 9.282 3.718 -2.323 1.00 5.42 H new ATOM 0 HB THR A 17 8.726 6.680 -2.362 1.00 33.50 H new ATOM 0 HG1 THR A 17 10.951 6.805 -3.133 1.00 1.33 H new ATOM 0 HG21 THR A 17 10.587 6.725 -0.758 1.00 14.14 H new ATOM 0 HG22 THR A 17 9.261 5.686 -0.185 1.00 14.14 H new ATOM 0 HG23 THR A 17 10.730 4.955 -0.874 1.00 14.14 H new ATOM 192 N GLY A 18 7.216 3.536 -0.996 1.00 0.50 N ATOM 193 CA GLY A 18 6.003 3.308 -0.283 1.00 21.03 C ATOM 194 C GLY A 18 5.532 1.937 -0.620 1.00 5.22 C ATOM 195 O GLY A 18 4.574 1.389 -0.032 1.00 73.24 O ATOM 0 H GLY A 18 7.935 2.829 -0.840 1.00 0.50 H new ATOM 0 HA2 GLY A 18 6.166 3.403 0.790 1.00 21.03 H new ATOM 0 HA3 GLY A 18 5.252 4.049 -0.558 1.00 21.03 H new ATOM 199 N CYS A 19 6.190 1.355 -1.596 1.00 74.41 N ATOM 200 CA CYS A 19 5.901 0.023 -1.948 1.00 60.52 C ATOM 201 C CYS A 19 6.729 -0.915 -1.116 1.00 2.41 C ATOM 202 O CYS A 19 7.786 -1.373 -1.528 1.00 71.22 O ATOM 203 CB CYS A 19 6.107 -0.281 -3.420 1.00 72.04 C ATOM 204 SG CYS A 19 5.483 -1.897 -3.869 1.00 10.53 S ATOM 0 H CYS A 19 6.924 1.799 -2.147 1.00 74.41 H new ATOM 0 HA CYS A 19 4.839 -0.122 -1.750 1.00 60.52 H new ATOM 0 HB2 CYS A 19 5.607 0.479 -4.020 1.00 72.04 H new ATOM 0 HB3 CYS A 19 7.170 -0.225 -3.656 1.00 72.04 H new ATOM 0 HG CYS A 19 5.683 -2.103 -5.137 1.00 10.53 H new ATOM 209 N ARG A 20 6.269 -1.173 0.067 1.00 4.52 N ATOM 210 CA ARG A 20 6.899 -2.135 0.910 1.00 20.33 C ATOM 211 C ARG A 20 6.499 -3.536 0.511 1.00 54.24 C ATOM 212 O ARG A 20 5.577 -4.145 1.035 1.00 32.13 O ATOM 213 CB ARG A 20 6.756 -1.807 2.401 1.00 5.23 C ATOM 214 CG ARG A 20 5.347 -1.503 2.866 1.00 72.03 C ATOM 215 CD ARG A 20 5.363 -0.572 4.073 1.00 32.21 C ATOM 216 NE ARG A 20 6.159 -1.093 5.186 1.00 73.01 N ATOM 217 CZ ARG A 20 7.209 -0.467 5.732 1.00 24.33 C ATOM 218 NH1 ARG A 20 7.731 0.606 5.135 1.00 43.52 N ATOM 219 NH2 ARG A 20 7.761 -0.945 6.838 1.00 21.22 N ATOM 0 H ARG A 20 5.449 -0.724 0.474 1.00 4.52 H new ATOM 0 HA ARG A 20 7.976 -2.083 0.752 1.00 20.33 H new ATOM 0 HB2 ARG A 20 7.138 -2.648 2.979 1.00 5.23 H new ATOM 0 HB3 ARG A 20 7.389 -0.950 2.630 1.00 5.23 H new ATOM 0 HG2 ARG A 20 4.783 -1.044 2.054 1.00 72.03 H new ATOM 0 HG3 ARG A 20 4.836 -2.431 3.124 1.00 72.03 H new ATOM 0 HD2 ARG A 20 5.760 0.398 3.772 1.00 32.21 H new ATOM 0 HD3 ARG A 20 4.340 -0.407 4.411 1.00 32.21 H new ATOM 0 HE ARG A 20 5.894 -1.999 5.574 1.00 73.01 H new ATOM 0 HH11 ARG A 20 7.330 0.950 4.262 1.00 43.52 H new ATOM 0 HH12 ARG A 20 8.531 1.083 5.551 1.00 43.52 H new ATOM 0 HH21 ARG A 20 7.386 -1.788 7.272 1.00 21.22 H new ATOM 0 HH22 ARG A 20 8.561 -0.469 7.255 1.00 21.22 H new ATOM 233 N CYS A 21 7.029 -3.866 -0.616 1.00 41.10 N ATOM 234 CA CYS A 21 7.038 -5.191 -1.181 1.00 21.11 C ATOM 235 C CYS A 21 8.485 -5.587 -1.343 1.00 2.42 C ATOM 236 O CYS A 21 8.857 -6.733 -1.132 1.00 63.32 O ATOM 237 CB CYS A 21 6.339 -5.224 -2.526 1.00 74.45 C ATOM 238 SG CYS A 21 4.755 -6.094 -2.529 1.00 53.21 S ATOM 0 H CYS A 21 7.499 -3.184 -1.211 1.00 41.10 H new ATOM 0 HA CYS A 21 6.504 -5.881 -0.527 1.00 21.11 H new ATOM 0 HB2 CYS A 21 6.177 -4.200 -2.862 1.00 74.45 H new ATOM 0 HB3 CYS A 21 7.000 -5.697 -3.253 1.00 74.45 H new ATOM 0 HG CYS A 21 4.244 -6.060 -3.724 1.00 53.21 H new