USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 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 180:sc= 0.249 USER MOD Set 1.2: A 8 CYS SG : rot -120:sc= 0.121 USER MOD Set 1.3: A 10 CYS SG : rot -148:sc= 0.394 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= 0 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= -0.038 USER MOD Set 1.6: A 22 CYS SG : rot 180:sc= 0.269 USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0249) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.629 -0.104 -3.376 1.00 70.03 N ATOM 27 CA CYS A 4 5.047 1.125 -2.877 1.00 73.52 C ATOM 28 C CYS A 4 6.143 2.046 -2.353 1.00 51.55 C ATOM 29 O CYS A 4 7.324 1.688 -2.364 1.00 14.23 O ATOM 30 CB CYS A 4 4.030 0.769 -1.802 1.00 43.24 C ATOM 31 SG CYS A 4 2.827 2.107 -1.474 1.00 13.13 S ATOM 0 HA CYS A 4 4.536 1.665 -3.674 1.00 73.52 H new ATOM 0 HB2 CYS A 4 3.491 -0.129 -2.104 1.00 43.24 H new ATOM 0 HB3 CYS A 4 4.557 0.529 -0.878 1.00 43.24 H new ATOM 0 HG CYS A 4 1.996 1.726 -0.550 1.00 13.13 H new ATOM 36 N ASP A 5 5.740 3.218 -1.880 1.00 52.14 N ATOM 37 CA ASP A 5 6.591 4.257 -1.345 1.00 52.30 C ATOM 38 C ASP A 5 6.048 4.646 0.017 1.00 40.40 C ATOM 39 O ASP A 5 5.185 3.962 0.582 1.00 62.40 O ATOM 40 CB ASP A 5 6.596 5.453 -2.314 1.00 61.51 C ATOM 41 CG ASP A 5 7.312 5.097 -3.600 1.00 75.22 C ATOM 42 OD1 ASP A 5 8.556 4.996 -3.552 1.00 11.33 O ATOM 43 OD2 ASP A 5 6.609 4.924 -4.622 1.00 73.32 O ATOM 0 H ASP A 5 4.754 3.477 -1.861 1.00 52.14 H new ATOM 0 HA ASP A 5 7.620 3.914 -1.234 1.00 52.30 H new ATOM 0 HB2 ASP A 5 5.572 5.754 -2.534 1.00 61.51 H new ATOM 0 HB3 ASP A 5 7.085 6.306 -1.844 1.00 61.51 H new ATOM 48 N ASP A 6 6.599 5.735 0.526 1.00 14.03 N ATOM 49 CA ASP A 6 6.386 6.464 1.761 1.00 70.01 C ATOM 50 C ASP A 6 5.272 7.503 1.581 1.00 14.32 C ATOM 51 O ASP A 6 4.468 7.706 2.492 1.00 1.40 O ATOM 52 CB ASP A 6 7.697 7.200 2.100 1.00 22.51 C ATOM 53 CG ASP A 6 8.096 8.165 0.974 1.00 71.10 C ATOM 54 OD1 ASP A 6 8.469 7.657 -0.117 1.00 5.43 O ATOM 55 OD2 ASP A 6 7.838 9.370 1.114 1.00 44.43 O ATOM 0 H ASP A 6 7.328 6.202 -0.014 1.00 14.03 H new ATOM 0 HA ASP A 6 6.099 5.774 2.554 1.00 70.01 H new ATOM 0 HB2 ASP A 6 7.577 7.753 3.032 1.00 22.51 H new ATOM 0 HB3 ASP A 6 8.494 6.474 2.261 1.00 22.51 H new ATOM 60 N LYS A 7 5.125 8.087 0.384 1.00 25.43 N ATOM 61 CA LYS A 7 4.105 9.101 0.102 1.00 72.41 C ATOM 62 C LYS A 7 2.702 8.539 0.127 1.00 44.13 C ATOM 63 O LYS A 7 1.726 9.283 0.228 1.00 50.35 O ATOM 64 CB LYS A 7 4.336 9.731 -1.280 1.00 20.15 C ATOM 65 CG LYS A 7 5.665 10.472 -1.404 1.00 73.04 C ATOM 66 CD LYS A 7 5.814 11.524 -0.300 1.00 32.44 C ATOM 67 CE LYS A 7 7.063 12.341 -0.551 1.00 70.54 C ATOM 68 NZ LYS A 7 6.836 13.358 -1.591 1.00 71.30 N ATOM 0 H LYS A 7 5.714 7.867 -0.419 1.00 25.43 H new ATOM 0 HA LYS A 7 4.199 9.847 0.891 1.00 72.41 H new ATOM 0 HB2 LYS A 7 4.295 8.948 -2.037 1.00 20.15 H new ATOM 0 HB3 LYS A 7 3.523 10.424 -1.494 1.00 20.15 H new ATOM 0 HG2 LYS A 7 6.489 9.760 -1.346 1.00 73.04 H new ATOM 0 HG3 LYS A 7 5.727 10.953 -2.380 1.00 73.04 H new ATOM 0 HD2 LYS A 7 4.939 12.173 -0.281 1.00 32.44 H new ATOM 0 HD3 LYS A 7 5.873 11.039 0.674 1.00 32.44 H new ATOM 0 HE2 LYS A 7 7.375 12.827 0.374 1.00 70.54 H new ATOM 0 HE3 LYS A 7 7.876 11.682 -0.855 1.00 70.54 H new ATOM 0 HZ1 LYS A 7 7.668 13.978 -1.658 1.00 71.30 H new ATOM 0 HZ2 LYS A 7 6.679 12.890 -2.506 1.00 71.30 H new ATOM 0 HZ3 LYS A 7 6.000 13.926 -1.345 1.00 71.30 H new ATOM 82 N CYS A 8 2.567 7.228 -0.016 1.00 42.21 N ATOM 83 CA CYS A 8 1.267 6.609 -0.012 1.00 74.30 C ATOM 84 C CYS A 8 0.534 6.778 1.339 1.00 1.03 C ATOM 85 O CYS A 8 -0.659 7.072 1.327 1.00 32.05 O ATOM 86 CB CYS A 8 1.434 5.153 -0.420 1.00 4.53 C ATOM 87 SG CYS A 8 0.123 4.132 0.237 1.00 21.13 S ATOM 0 H CYS A 8 3.346 6.581 -0.136 1.00 42.21 H new ATOM 0 HA CYS A 8 0.622 7.110 -0.734 1.00 74.30 H new ATOM 0 HB2 CYS A 8 1.444 5.078 -1.507 1.00 4.53 H new ATOM 0 HB3 CYS A 8 2.396 4.783 -0.066 1.00 4.53 H new ATOM 0 HG CYS A 8 0.631 3.213 1.003 1.00 21.13 H new ATOM 92 N GLY A 9 1.213 6.559 2.469 1.00 12.01 N ATOM 93 CA GLY A 9 0.682 6.648 3.826 1.00 53.41 C ATOM 94 C GLY A 9 0.703 5.314 4.601 1.00 35.25 C ATOM 95 O GLY A 9 -0.060 5.156 5.552 1.00 44.44 O ATOM 0 H GLY A 9 2.200 6.301 2.457 1.00 12.01 H new ATOM 0 HA2 GLY A 9 1.258 7.388 4.382 1.00 53.41 H new ATOM 0 HA3 GLY A 9 -0.344 7.012 3.780 1.00 53.41 H new ATOM 99 N CYS A 10 1.478 4.302 4.180 1.00 34.45 N ATOM 100 CA CYS A 10 1.607 3.002 4.839 1.00 14.14 C ATOM 101 C CYS A 10 3.046 2.495 4.726 1.00 0.02 C ATOM 102 O CYS A 10 3.716 2.854 3.769 1.00 1.11 O ATOM 103 CB CYS A 10 0.656 1.992 4.188 1.00 3.04 C ATOM 104 SG CYS A 10 1.195 1.224 2.613 1.00 41.31 S ATOM 0 H CYS A 10 2.051 4.374 3.340 1.00 34.45 H new ATOM 0 HA CYS A 10 1.350 3.115 5.892 1.00 14.14 H new ATOM 0 HB2 CYS A 10 0.469 1.193 4.906 1.00 3.04 H new ATOM 0 HB3 CYS A 10 -0.297 2.491 4.011 1.00 3.04 H new ATOM 0 HG CYS A 10 0.155 0.972 1.875 1.00 41.31 H new ATOM 109 N ALA A 11 3.465 1.536 5.559 1.00 4.32 N ATOM 110 CA ALA A 11 4.813 0.957 5.558 1.00 61.44 C ATOM 111 C ALA A 11 5.297 0.700 4.132 1.00 71.30 C ATOM 112 O ALA A 11 4.575 0.047 3.359 1.00 5.13 O ATOM 113 CB ALA A 11 4.849 -0.347 6.355 1.00 43.43 C ATOM 0 H ALA A 11 2.859 1.130 6.272 1.00 4.32 H new ATOM 0 HA ALA A 11 5.479 1.678 6.032 1.00 61.44 H new ATOM 0 HB1 ALA A 11 5.859 -0.756 6.339 1.00 43.43 H new ATOM 0 HB2 ALA A 11 4.553 -0.152 7.386 1.00 43.43 H new ATOM 0 HB3 ALA A 11 4.160 -1.065 5.910 1.00 43.43 H new ATOM 119 N VAL A 12 6.465 1.244 3.782 1.00 15.21 N ATOM 120 CA VAL A 12 7.073 1.110 2.463 1.00 53.11 C ATOM 121 C VAL A 12 7.077 -0.355 2.009 1.00 22.40 C ATOM 122 O VAL A 12 6.383 -0.612 1.025 1.00 32.23 O ATOM 123 CB VAL A 12 8.451 1.799 2.379 1.00 62.01 C ATOM 124 CG1 VAL A 12 9.055 1.548 0.990 1.00 24.52 C ATOM 125 CG2 VAL A 12 8.336 3.307 2.613 1.00 44.23 C ATOM 0 H VAL A 12 7.025 1.803 4.426 1.00 15.21 H new ATOM 0 HA VAL A 12 6.453 1.649 1.746 1.00 53.11 H new ATOM 0 HB VAL A 12 9.091 1.381 3.156 1.00 62.01 H new ATOM 0 HG11 VAL A 12 10.029 2.032 0.924 1.00 24.52 H new ATOM 0 HG12 VAL A 12 9.171 0.476 0.832 1.00 24.52 H new ATOM 0 HG13 VAL A 12 8.394 1.957 0.226 1.00 24.52 H new ATOM 0 HG21 VAL A 12 9.324 3.762 2.547 1.00 44.23 H new ATOM 0 HG22 VAL A 12 7.684 3.744 1.856 1.00 44.23 H new ATOM 0 HG23 VAL A 12 7.917 3.491 3.602 1.00 44.23 H new ATOM 135 N PRO A 13 7.776 -1.297 2.682 1.00 30.22 N ATOM 136 CA PRO A 13 7.810 -2.698 2.286 1.00 71.34 C ATOM 137 C PRO A 13 6.441 -3.314 2.584 1.00 4.42 C ATOM 138 O PRO A 13 6.212 -3.928 3.627 1.00 3.15 O ATOM 139 CB PRO A 13 8.964 -3.331 3.073 1.00 72.11 C ATOM 140 CG PRO A 13 9.022 -2.494 4.345 1.00 52.43 C ATOM 141 CD PRO A 13 8.628 -1.107 3.852 1.00 11.33 C ATOM 0 HA PRO A 13 7.989 -2.857 1.223 1.00 71.34 H new ATOM 0 HB2 PRO A 13 8.773 -4.382 3.291 1.00 72.11 H new ATOM 0 HB3 PRO A 13 9.901 -3.286 2.519 1.00 72.11 H new ATOM 0 HG2 PRO A 13 8.334 -2.864 5.105 1.00 52.43 H new ATOM 0 HG3 PRO A 13 10.018 -2.499 4.788 1.00 52.43 H new ATOM 0 HD2 PRO A 13 8.098 -0.557 4.630 1.00 11.33 H new ATOM 0 HD3 PRO A 13 9.512 -0.523 3.595 1.00 11.33 H new ATOM 149 N CYS A 14 5.512 -3.141 1.649 1.00 33.24 N ATOM 150 CA CYS A 14 4.156 -3.631 1.747 1.00 75.13 C ATOM 151 C CYS A 14 4.128 -5.158 1.995 1.00 72.13 C ATOM 152 O CYS A 14 4.773 -5.897 1.255 1.00 72.00 O ATOM 153 CB CYS A 14 3.413 -3.175 0.486 1.00 23.23 C ATOM 154 SG CYS A 14 2.755 -1.482 0.543 1.00 73.41 S ATOM 0 H CYS A 14 5.695 -2.640 0.779 1.00 33.24 H new ATOM 0 HA CYS A 14 3.640 -3.216 2.612 1.00 75.13 H new ATOM 0 HB2 CYS A 14 4.090 -3.256 -0.364 1.00 23.23 H new ATOM 0 HB3 CYS A 14 2.587 -3.862 0.302 1.00 23.23 H new ATOM 0 HG CYS A 14 2.152 -1.213 -0.577 1.00 73.41 H new ATOM 159 N PRO A 15 3.352 -5.658 2.980 1.00 22.11 N ATOM 160 CA PRO A 15 3.250 -7.082 3.326 1.00 23.22 C ATOM 161 C PRO A 15 2.464 -7.926 2.318 1.00 44.22 C ATOM 162 O PRO A 15 2.396 -9.151 2.440 1.00 62.23 O ATOM 163 CB PRO A 15 2.543 -7.117 4.682 1.00 30.02 C ATOM 164 CG PRO A 15 1.675 -5.873 4.655 1.00 73.02 C ATOM 165 CD PRO A 15 2.554 -4.882 3.908 1.00 41.44 C ATOM 0 HA PRO A 15 4.249 -7.518 3.334 1.00 23.22 H new ATOM 0 HB2 PRO A 15 1.946 -8.021 4.801 1.00 30.02 H new ATOM 0 HB3 PRO A 15 3.254 -7.093 5.507 1.00 30.02 H new ATOM 0 HG2 PRO A 15 0.730 -6.047 4.140 1.00 73.02 H new ATOM 0 HG3 PRO A 15 1.432 -5.525 5.659 1.00 73.02 H new ATOM 0 HD2 PRO A 15 1.947 -4.148 3.378 1.00 41.44 H new ATOM 0 HD3 PRO A 15 3.190 -4.330 4.600 1.00 41.44 H new ATOM 173 N GLY A 16 1.829 -7.265 1.362 1.00 5.34 N ATOM 174 CA GLY A 16 1.030 -7.821 0.302 1.00 62.32 C ATOM 175 C GLY A 16 0.609 -6.634 -0.537 1.00 64.43 C ATOM 176 O GLY A 16 0.636 -5.488 -0.060 1.00 23.22 O ATOM 0 H GLY A 16 1.868 -6.247 1.311 1.00 5.34 H new ATOM 0 HA2 GLY A 16 1.601 -8.538 -0.288 1.00 62.32 H new ATOM 0 HA3 GLY A 16 0.164 -8.351 0.698 1.00 62.32 H new ATOM 180 N GLY A 17 0.247 -6.903 -1.779 1.00 61.40 N ATOM 181 CA GLY A 17 -0.175 -5.910 -2.735 1.00 21.24 C ATOM 182 C GLY A 17 -1.606 -5.492 -2.458 1.00 23.32 C ATOM 183 O GLY A 17 -1.828 -4.415 -1.896 1.00 45.01 O ATOM 0 H GLY A 17 0.241 -7.851 -2.156 1.00 61.40 H new ATOM 0 HA2 GLY A 17 0.482 -5.042 -2.683 1.00 21.24 H new ATOM 0 HA3 GLY A 17 -0.094 -6.310 -3.746 1.00 21.24 H new ATOM 187 N THR A 18 -2.554 -6.379 -2.751 1.00 74.42 N ATOM 188 CA THR A 18 -3.983 -6.126 -2.599 1.00 31.45 C ATOM 189 C THR A 18 -4.535 -6.315 -1.184 1.00 24.21 C ATOM 190 O THR A 18 -5.269 -5.435 -0.739 1.00 13.20 O ATOM 191 CB THR A 18 -4.751 -6.995 -3.609 1.00 53.53 C ATOM 192 OG1 THR A 18 -4.083 -6.954 -4.860 1.00 14.25 O ATOM 193 CG2 THR A 18 -6.184 -6.475 -3.773 1.00 53.10 C ATOM 0 H THR A 18 -2.345 -7.312 -3.108 1.00 74.42 H new ATOM 0 HA THR A 18 -4.130 -5.065 -2.800 1.00 31.45 H new ATOM 0 HB THR A 18 -4.790 -8.021 -3.244 1.00 53.53 H new ATOM 0 HG1 THR A 18 -4.567 -7.508 -5.508 1.00 14.25 H new ATOM 0 HG21 THR A 18 -6.717 -7.098 -4.491 1.00 53.10 H new ATOM 0 HG22 THR A 18 -6.696 -6.509 -2.811 1.00 53.10 H new ATOM 0 HG23 THR A 18 -6.159 -5.447 -4.134 1.00 53.10 H new ATOM 201 N GLY A 19 -4.148 -7.364 -0.446 1.00 3.41 N ATOM 202 CA GLY A 19 -4.660 -7.609 0.908 1.00 24.23 C ATOM 203 C GLY A 19 -4.360 -6.480 1.898 1.00 33.34 C ATOM 204 O GLY A 19 -5.004 -6.366 2.943 1.00 44.54 O ATOM 0 H GLY A 19 -3.477 -8.061 -0.768 1.00 3.41 H new ATOM 0 HA2 GLY A 19 -5.739 -7.757 0.857 1.00 24.23 H new ATOM 0 HA3 GLY A 19 -4.229 -8.536 1.287 1.00 24.23 H new ATOM 208 N CYS A 20 -3.353 -5.663 1.592 1.00 5.22 N ATOM 209 CA CYS A 20 -2.937 -4.516 2.378 1.00 44.04 C ATOM 210 C CYS A 20 -4.034 -3.425 2.228 1.00 40.22 C ATOM 211 O CYS A 20 -5.067 -3.617 1.584 1.00 12.42 O ATOM 212 CB CYS A 20 -1.499 -4.179 1.927 1.00 3.35 C ATOM 213 SG CYS A 20 -0.558 -2.901 2.819 1.00 71.24 S ATOM 0 H CYS A 20 -2.786 -5.793 0.754 1.00 5.22 H new ATOM 0 HA CYS A 20 -2.866 -4.666 3.455 1.00 44.04 H new ATOM 0 HB2 CYS A 20 -0.919 -5.101 1.969 1.00 3.35 H new ATOM 0 HB3 CYS A 20 -1.546 -3.879 0.880 1.00 3.35 H new ATOM 0 HG CYS A 20 0.620 -2.776 2.283 1.00 71.24 H new ATOM 218 N ARG A 21 -3.840 -2.252 2.833 1.00 53.44 N ATOM 219 CA ARG A 21 -4.791 -1.141 2.828 1.00 53.53 C ATOM 220 C ARG A 21 -4.212 0.040 2.079 1.00 23.51 C ATOM 221 O ARG A 21 -3.739 1.017 2.660 1.00 15.34 O ATOM 222 CB ARG A 21 -5.205 -0.830 4.278 1.00 14.31 C ATOM 223 CG ARG A 21 -6.195 -1.885 4.818 1.00 70.53 C ATOM 224 CD ARG A 21 -5.932 -2.227 6.291 1.00 14.23 C ATOM 225 NE ARG A 21 -7.092 -2.894 6.901 1.00 61.31 N ATOM 226 CZ ARG A 21 -7.490 -4.163 6.749 1.00 51.24 C ATOM 227 NH1 ARG A 21 -6.707 -5.069 6.174 1.00 74.53 N ATOM 228 NH2 ARG A 21 -8.692 -4.528 7.178 1.00 41.40 N ATOM 0 H ARG A 21 -2.990 -2.043 3.356 1.00 53.44 H new ATOM 0 HA ARG A 21 -5.702 -1.406 2.291 1.00 53.53 H new ATOM 0 HB2 ARG A 21 -4.319 -0.801 4.913 1.00 14.31 H new ATOM 0 HB3 ARG A 21 -5.663 0.158 4.324 1.00 14.31 H new ATOM 0 HG2 ARG A 21 -7.214 -1.514 4.709 1.00 70.53 H new ATOM 0 HG3 ARG A 21 -6.120 -2.792 4.217 1.00 70.53 H new ATOM 0 HD2 ARG A 21 -5.058 -2.873 6.366 1.00 14.23 H new ATOM 0 HD3 ARG A 21 -5.703 -1.315 6.843 1.00 14.23 H new ATOM 0 HE ARG A 21 -7.665 -2.317 7.517 1.00 61.31 H new ATOM 0 HH11 ARG A 21 -5.781 -4.803 5.838 1.00 74.53 H new ATOM 0 HH12 ARG A 21 -7.031 -6.030 6.069 1.00 74.53 H new ATOM 0 HH21 ARG A 21 -9.305 -3.843 7.620 1.00 41.40 H new ATOM 0 HH22 ARG A 21 -9.002 -5.493 7.066 1.00 41.40 H new ATOM 242 N CYS A 22 -4.147 -0.109 0.766 1.00 52.12 N ATOM 243 CA CYS A 22 -3.648 0.896 -0.177 1.00 33.32 C ATOM 244 C CYS A 22 -4.747 1.401 -1.088 1.00 40.03 C ATOM 245 O CYS A 22 -5.269 2.488 -0.890 1.00 31.10 O ATOM 246 CB CYS A 22 -2.515 0.347 -1.041 1.00 21.04 C ATOM 247 SG CYS A 22 -0.942 0.105 -0.225 1.00 34.43 S ATOM 0 H CYS A 22 -4.451 -0.965 0.303 1.00 52.12 H new ATOM 0 HA CYS A 22 -3.273 1.720 0.430 1.00 33.32 H new ATOM 0 HB2 CYS A 22 -2.835 -0.608 -1.458 1.00 21.04 H new ATOM 0 HB3 CYS A 22 -2.364 1.027 -1.880 1.00 21.04 H new ATOM 0 HG CYS A 22 -0.079 -0.365 -1.076 1.00 34.43 H new ATOM 252 N THR A 23 -5.040 0.626 -2.118 1.00 63.43 N ATOM 253 CA THR A 23 -6.033 0.870 -3.138 1.00 75.01 C ATOM 254 C THR A 23 -7.456 0.680 -2.609 1.00 33.52 C ATOM 255 O THR A 23 -8.400 0.789 -3.383 1.00 42.34 O ATOM 256 CB THR A 23 -5.667 -0.042 -4.323 1.00 34.21 C ATOM 257 OG1 THR A 23 -5.150 -1.290 -3.863 1.00 51.33 O ATOM 258 CG2 THR A 23 -4.555 0.644 -5.124 1.00 61.35 C ATOM 0 H THR A 23 -4.550 -0.256 -2.270 1.00 63.43 H new ATOM 0 HA THR A 23 -6.027 1.909 -3.469 1.00 75.01 H new ATOM 0 HB THR A 23 -6.561 -0.216 -4.922 1.00 34.21 H new ATOM 0 HG1 THR A 23 -4.926 -1.855 -4.632 1.00 51.33 H new ATOM 0 HG21 THR A 23 -4.277 0.017 -5.971 1.00 61.35 H new ATOM 0 HG22 THR A 23 -4.910 1.608 -5.488 1.00 61.35 H new ATOM 0 HG23 THR A 23 -3.686 0.795 -4.484 1.00 61.35 H new