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 -67:sc= 1.08 USER MOD Set 1.2: A 8 CYS SG : rot -110:sc= 0.494 USER MOD Set 1.3: A 10 CYS SG : rot 167:sc= 1.01 USER MOD Set 1.4: A 14 CYS SG : rot 135:sc= -0.132 USER MOD Set 1.5: A 20 CYS SG : rot 92:sc= 0.0686 USER MOD Set 1.6: A 22 CYS SG : rot 109:sc= 0.0558 USER MOD Single : A 7 LYS NZ :NH3+ -175:sc= -0.165 (180deg=-0.213) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.021 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.001 3.298 -2.295 1.00 71.14 N ATOM 27 CA CYS A 4 5.021 2.340 -1.222 1.00 63.24 C ATOM 28 C CYS A 4 6.058 1.270 -1.452 1.00 10.43 C ATOM 29 O CYS A 4 5.887 0.355 -2.252 1.00 60.21 O ATOM 30 CB CYS A 4 3.725 1.584 -1.150 1.00 22.00 C ATOM 31 SG CYS A 4 2.317 2.523 -0.581 1.00 10.04 S ATOM 0 HA CYS A 4 5.221 2.920 -0.321 1.00 63.24 H new ATOM 0 HB2 CYS A 4 3.500 1.189 -2.141 1.00 22.00 H new ATOM 0 HB3 CYS A 4 3.860 0.728 -0.489 1.00 22.00 H new ATOM 0 HG CYS A 4 2.483 2.839 0.669 1.00 10.04 H new ATOM 36 N ASP A 5 7.022 1.298 -0.572 1.00 33.11 N ATOM 37 CA ASP A 5 8.137 0.387 -0.584 1.00 54.25 C ATOM 38 C ASP A 5 8.060 -0.445 0.677 1.00 32.53 C ATOM 39 O ASP A 5 7.097 -0.377 1.459 1.00 73.14 O ATOM 40 CB ASP A 5 9.436 1.213 -0.641 1.00 60.14 C ATOM 41 CG ASP A 5 9.390 2.250 -1.759 1.00 35.35 C ATOM 42 OD1 ASP A 5 9.217 1.850 -2.936 1.00 52.05 O ATOM 43 OD2 ASP A 5 9.361 3.454 -1.423 1.00 11.14 O ATOM 0 H ASP A 5 7.056 1.972 0.193 1.00 33.11 H new ATOM 0 HA ASP A 5 8.118 -0.277 -1.448 1.00 54.25 H new ATOM 0 HB2 ASP A 5 9.593 1.713 0.315 1.00 60.14 H new ATOM 0 HB3 ASP A 5 10.285 0.547 -0.795 1.00 60.14 H new ATOM 48 N ASP A 6 9.105 -1.231 0.850 1.00 62.50 N ATOM 49 CA ASP A 6 9.372 -2.108 1.969 1.00 72.33 C ATOM 50 C ASP A 6 9.347 -1.234 3.213 1.00 5.22 C ATOM 51 O ASP A 6 8.601 -1.548 4.140 1.00 74.24 O ATOM 52 CB ASP A 6 10.732 -2.803 1.797 1.00 52.42 C ATOM 53 CG ASP A 6 11.750 -1.920 1.087 1.00 71.43 C ATOM 54 OD1 ASP A 6 11.658 -1.821 -0.161 1.00 50.12 O ATOM 55 OD2 ASP A 6 12.505 -1.196 1.761 1.00 33.23 O ATOM 0 H ASP A 6 9.849 -1.275 0.153 1.00 62.50 H new ATOM 0 HA ASP A 6 8.628 -2.901 2.042 1.00 72.33 H new ATOM 0 HB2 ASP A 6 11.120 -3.084 2.776 1.00 52.42 H new ATOM 0 HB3 ASP A 6 10.597 -3.725 1.231 1.00 52.42 H new ATOM 60 N LYS A 7 10.022 -0.077 3.185 1.00 4.41 N ATOM 61 CA LYS A 7 10.072 0.863 4.299 1.00 70.25 C ATOM 62 C LYS A 7 8.683 1.383 4.668 1.00 42.30 C ATOM 63 O LYS A 7 8.456 1.751 5.819 1.00 54.31 O ATOM 64 CB LYS A 7 11.099 1.973 4.002 1.00 20.44 C ATOM 65 CG LYS A 7 10.644 3.143 3.108 1.00 41.54 C ATOM 66 CD LYS A 7 10.123 4.381 3.866 1.00 34.32 C ATOM 67 CE LYS A 7 11.182 5.400 4.330 1.00 62.13 C ATOM 68 NZ LYS A 7 12.166 4.850 5.287 1.00 60.33 N ATOM 0 H LYS A 7 10.555 0.232 2.372 1.00 4.41 H new ATOM 0 HA LYS A 7 10.418 0.343 5.193 1.00 70.25 H new ATOM 0 HB2 LYS A 7 11.432 2.387 4.954 1.00 20.44 H new ATOM 0 HB3 LYS A 7 11.968 1.511 3.534 1.00 20.44 H new ATOM 0 HG2 LYS A 7 11.481 3.447 2.480 1.00 41.54 H new ATOM 0 HG3 LYS A 7 9.858 2.787 2.442 1.00 41.54 H new ATOM 0 HD2 LYS A 7 9.410 4.899 3.224 1.00 34.32 H new ATOM 0 HD3 LYS A 7 9.573 4.038 4.742 1.00 34.32 H new ATOM 0 HE2 LYS A 7 11.713 5.780 3.457 1.00 62.13 H new ATOM 0 HE3 LYS A 7 10.677 6.249 4.791 1.00 62.13 H new ATOM 0 HZ1 LYS A 7 12.792 5.612 5.618 1.00 60.33 H new ATOM 0 HZ2 LYS A 7 11.666 4.436 6.099 1.00 60.33 H new ATOM 0 HZ3 LYS A 7 12.733 4.115 4.818 1.00 60.33 H new ATOM 82 N CYS A 8 7.747 1.455 3.715 1.00 52.42 N ATOM 83 CA CYS A 8 6.382 1.913 3.989 1.00 40.14 C ATOM 84 C CYS A 8 5.627 0.822 4.765 1.00 3.03 C ATOM 85 O CYS A 8 4.580 1.099 5.342 1.00 74.12 O ATOM 86 CB CYS A 8 5.635 2.245 2.679 1.00 41.42 C ATOM 87 SG CYS A 8 3.902 2.797 2.872 1.00 11.14 S ATOM 0 H CYS A 8 7.913 1.200 2.741 1.00 52.42 H new ATOM 0 HA CYS A 8 6.431 2.823 4.587 1.00 40.14 H new ATOM 0 HB2 CYS A 8 6.189 3.023 2.154 1.00 41.42 H new ATOM 0 HB3 CYS A 8 5.646 1.361 2.042 1.00 41.42 H new ATOM 0 HG CYS A 8 3.101 1.872 2.435 1.00 11.14 H new ATOM 92 N GLY A 9 6.098 -0.425 4.759 1.00 52.54 N ATOM 93 CA GLY A 9 5.494 -1.564 5.429 1.00 65.55 C ATOM 94 C GLY A 9 4.573 -2.333 4.484 1.00 44.15 C ATOM 95 O GLY A 9 3.900 -3.278 4.897 1.00 63.21 O ATOM 0 H GLY A 9 6.953 -0.674 4.261 1.00 52.54 H new ATOM 0 HA2 GLY A 9 6.275 -2.227 5.800 1.00 65.55 H new ATOM 0 HA3 GLY A 9 4.928 -1.222 6.295 1.00 65.55 H new ATOM 99 N CYS A 10 4.474 -1.891 3.220 1.00 33.20 N ATOM 100 CA CYS A 10 3.627 -2.564 2.256 1.00 64.45 C ATOM 101 C CYS A 10 4.332 -3.800 1.677 1.00 52.21 C ATOM 102 O CYS A 10 5.509 -4.037 1.975 1.00 42.43 O ATOM 103 CB CYS A 10 3.210 -1.644 1.097 1.00 22.24 C ATOM 104 SG CYS A 10 2.203 -0.166 1.433 1.00 32.15 S ATOM 0 H CYS A 10 4.970 -1.077 2.856 1.00 33.20 H new ATOM 0 HA CYS A 10 2.730 -2.864 2.797 1.00 64.45 H new ATOM 0 HB2 CYS A 10 4.122 -1.310 0.602 1.00 22.24 H new ATOM 0 HB3 CYS A 10 2.663 -2.254 0.378 1.00 22.24 H new ATOM 0 HG CYS A 10 2.192 0.600 0.382 1.00 32.15 H new ATOM 109 N ALA A 11 3.603 -4.568 0.852 1.00 35.40 N ATOM 110 CA ALA A 11 4.142 -5.740 0.173 1.00 13.31 C ATOM 111 C ALA A 11 5.244 -5.233 -0.765 1.00 72.23 C ATOM 112 O ALA A 11 5.307 -4.030 -1.054 1.00 34.21 O ATOM 113 CB ALA A 11 3.044 -6.478 -0.594 1.00 12.22 C ATOM 0 H ALA A 11 2.622 -4.387 0.642 1.00 35.40 H new ATOM 0 HA ALA A 11 4.548 -6.458 0.886 1.00 13.31 H new ATOM 0 HB1 ALA A 11 3.470 -7.349 -1.092 1.00 12.22 H new ATOM 0 HB2 ALA A 11 2.269 -6.801 0.101 1.00 12.22 H new ATOM 0 HB3 ALA A 11 2.609 -5.811 -1.338 1.00 12.22 H new ATOM 119 N VAL A 12 6.087 -6.139 -1.248 1.00 64.30 N ATOM 120 CA VAL A 12 7.206 -5.810 -2.119 1.00 12.51 C ATOM 121 C VAL A 12 7.121 -6.678 -3.382 1.00 5.32 C ATOM 122 O VAL A 12 7.352 -7.882 -3.252 1.00 51.41 O ATOM 123 CB VAL A 12 8.518 -6.014 -1.321 1.00 12.24 C ATOM 124 CG1 VAL A 12 9.769 -5.737 -2.163 1.00 71.44 C ATOM 125 CG2 VAL A 12 8.557 -5.128 -0.063 1.00 32.51 C ATOM 0 H VAL A 12 6.010 -7.135 -1.042 1.00 64.30 H new ATOM 0 HA VAL A 12 7.180 -4.771 -2.446 1.00 12.51 H new ATOM 0 HB VAL A 12 8.525 -7.064 -1.029 1.00 12.24 H new ATOM 0 HG11 VAL A 12 10.659 -5.895 -1.555 1.00 71.44 H new ATOM 0 HG12 VAL A 12 9.789 -6.413 -3.018 1.00 71.44 H new ATOM 0 HG13 VAL A 12 9.749 -4.706 -2.516 1.00 71.44 H new ATOM 0 HG21 VAL A 12 9.491 -5.297 0.472 1.00 32.51 H new ATOM 0 HG22 VAL A 12 8.490 -4.080 -0.354 1.00 32.51 H new ATOM 0 HG23 VAL A 12 7.717 -5.379 0.585 1.00 32.51 H new ATOM 135 N PRO A 13 6.749 -6.137 -4.558 1.00 34.03 N ATOM 136 CA PRO A 13 6.360 -4.748 -4.799 1.00 54.01 C ATOM 137 C PRO A 13 4.938 -4.520 -4.245 1.00 3.03 C ATOM 138 O PRO A 13 4.199 -5.467 -3.969 1.00 0.51 O ATOM 139 CB PRO A 13 6.435 -4.579 -6.316 1.00 64.43 C ATOM 140 CG PRO A 13 6.068 -5.965 -6.835 1.00 41.31 C ATOM 141 CD PRO A 13 6.612 -6.918 -5.776 1.00 51.12 C ATOM 0 HA PRO A 13 7.000 -4.018 -4.304 1.00 54.01 H new ATOM 0 HB2 PRO A 13 5.741 -3.818 -6.672 1.00 64.43 H new ATOM 0 HB3 PRO A 13 7.431 -4.278 -6.640 1.00 64.43 H new ATOM 0 HG2 PRO A 13 4.990 -6.074 -6.952 1.00 41.31 H new ATOM 0 HG3 PRO A 13 6.515 -6.156 -7.810 1.00 41.31 H new ATOM 0 HD2 PRO A 13 5.935 -7.759 -5.625 1.00 51.12 H new ATOM 0 HD3 PRO A 13 7.572 -7.333 -6.082 1.00 51.12 H new ATOM 149 N CYS A 14 4.516 -3.269 -4.061 1.00 3.34 N ATOM 150 CA CYS A 14 3.194 -2.977 -3.520 1.00 55.24 C ATOM 151 C CYS A 14 2.106 -3.155 -4.603 1.00 22.23 C ATOM 152 O CYS A 14 2.154 -2.433 -5.598 1.00 33.33 O ATOM 153 CB CYS A 14 3.191 -1.572 -2.904 1.00 72.24 C ATOM 154 SG CYS A 14 1.693 -1.225 -1.936 1.00 22.53 S ATOM 0 H CYS A 14 5.073 -2.443 -4.280 1.00 3.34 H new ATOM 0 HA CYS A 14 2.957 -3.687 -2.728 1.00 55.24 H new ATOM 0 HB2 CYS A 14 4.065 -1.460 -2.263 1.00 72.24 H new ATOM 0 HB3 CYS A 14 3.283 -0.832 -3.699 1.00 72.24 H new ATOM 0 HG CYS A 14 2.023 -0.656 -0.815 1.00 22.53 H new ATOM 159 N PRO A 15 1.062 -3.987 -4.389 1.00 21.41 N ATOM 160 CA PRO A 15 -0.011 -4.242 -5.363 1.00 24.43 C ATOM 161 C PRO A 15 -0.881 -3.036 -5.750 1.00 32.14 C ATOM 162 O PRO A 15 -1.661 -3.131 -6.695 1.00 60.12 O ATOM 163 CB PRO A 15 -0.840 -5.396 -4.784 1.00 34.52 C ATOM 164 CG PRO A 15 -0.546 -5.349 -3.289 1.00 63.44 C ATOM 165 CD PRO A 15 0.899 -4.875 -3.249 1.00 44.21 C ATOM 0 HA PRO A 15 0.447 -4.492 -6.320 1.00 24.43 H new ATOM 0 HB2 PRO A 15 -1.903 -5.264 -4.986 1.00 34.52 H new ATOM 0 HB3 PRO A 15 -0.549 -6.353 -5.218 1.00 34.52 H new ATOM 0 HG2 PRO A 15 -1.212 -4.663 -2.766 1.00 63.44 H new ATOM 0 HG3 PRO A 15 -0.665 -6.327 -2.822 1.00 63.44 H new ATOM 0 HD2 PRO A 15 1.113 -4.355 -2.315 1.00 44.21 H new ATOM 0 HD3 PRO A 15 1.588 -5.718 -3.309 1.00 44.21 H new ATOM 173 N GLY A 16 -0.831 -1.924 -5.013 1.00 73.51 N ATOM 174 CA GLY A 16 -1.587 -0.713 -5.322 1.00 34.32 C ATOM 175 C GLY A 16 -3.089 -0.732 -5.035 1.00 15.35 C ATOM 176 O GLY A 16 -3.541 0.106 -4.255 1.00 22.05 O ATOM 0 H GLY A 16 -0.256 -1.841 -4.174 1.00 73.51 H new ATOM 0 HA2 GLY A 16 -1.147 0.112 -4.762 1.00 34.32 H new ATOM 0 HA3 GLY A 16 -1.448 -0.489 -6.380 1.00 34.32 H new ATOM 180 N GLY A 17 -3.839 -1.664 -5.627 1.00 53.35 N ATOM 181 CA GLY A 17 -5.288 -1.829 -5.504 1.00 15.25 C ATOM 182 C GLY A 17 -5.779 -2.264 -4.127 1.00 4.34 C ATOM 183 O GLY A 17 -5.234 -1.838 -3.107 1.00 61.24 O ATOM 0 H GLY A 17 -3.426 -2.365 -6.242 1.00 53.35 H new ATOM 0 HA2 GLY A 17 -5.768 -0.885 -5.761 1.00 15.25 H new ATOM 0 HA3 GLY A 17 -5.617 -2.564 -6.238 1.00 15.25 H new ATOM 187 N THR A 18 -6.808 -3.117 -4.082 1.00 10.12 N ATOM 188 CA THR A 18 -7.418 -3.633 -2.853 1.00 60.51 C ATOM 189 C THR A 18 -6.377 -4.129 -1.844 1.00 31.23 C ATOM 190 O THR A 18 -6.526 -3.921 -0.637 1.00 35.42 O ATOM 191 CB THR A 18 -8.460 -4.721 -3.199 1.00 31.11 C ATOM 192 OG1 THR A 18 -8.076 -5.496 -4.325 1.00 11.21 O ATOM 193 CG2 THR A 18 -9.807 -4.093 -3.565 1.00 24.14 C ATOM 0 H THR A 18 -7.253 -3.478 -4.926 1.00 10.12 H new ATOM 0 HA THR A 18 -7.933 -2.808 -2.360 1.00 60.51 H new ATOM 0 HB THR A 18 -8.531 -5.347 -2.309 1.00 31.11 H new ATOM 0 HG1 THR A 18 -8.762 -6.172 -4.506 1.00 11.21 H new ATOM 0 HG21 THR A 18 -10.522 -4.880 -3.804 1.00 24.14 H new ATOM 0 HG22 THR A 18 -10.178 -3.510 -2.722 1.00 24.14 H new ATOM 0 HG23 THR A 18 -9.682 -3.442 -4.430 1.00 24.14 H new ATOM 201 N GLY A 19 -5.283 -4.726 -2.326 1.00 12.01 N ATOM 202 CA GLY A 19 -4.221 -5.229 -1.478 1.00 73.22 C ATOM 203 C GLY A 19 -3.422 -4.132 -0.769 1.00 32.05 C ATOM 204 O GLY A 19 -2.593 -4.479 0.077 1.00 34.24 O ATOM 0 H GLY A 19 -5.117 -4.870 -3.322 1.00 12.01 H new ATOM 0 HA2 GLY A 19 -4.651 -5.893 -0.729 1.00 73.22 H new ATOM 0 HA3 GLY A 19 -3.540 -5.828 -2.082 1.00 73.22 H new ATOM 208 N CYS A 20 -3.583 -2.835 -1.086 1.00 52.43 N ATOM 209 CA CYS A 20 -2.835 -1.774 -0.422 1.00 4.12 C ATOM 210 C CYS A 20 -3.552 -1.296 0.840 1.00 53.11 C ATOM 211 O CYS A 20 -4.522 -0.546 0.771 1.00 52.55 O ATOM 212 CB CYS A 20 -2.452 -0.592 -1.326 1.00 43.34 C ATOM 213 SG CYS A 20 -1.271 0.591 -0.558 1.00 62.33 S ATOM 0 H CYS A 20 -4.229 -2.504 -1.802 1.00 52.43 H new ATOM 0 HA CYS A 20 -1.887 -2.232 -0.140 1.00 4.12 H new ATOM 0 HB2 CYS A 20 -2.015 -0.979 -2.246 1.00 43.34 H new ATOM 0 HB3 CYS A 20 -3.358 -0.054 -1.606 1.00 43.34 H new ATOM 0 HG CYS A 20 -0.055 0.252 -0.867 1.00 62.33 H new ATOM 218 N ARG A 21 -3.074 -1.711 2.015 1.00 24.33 N ATOM 219 CA ARG A 21 -3.647 -1.336 3.308 1.00 1.31 C ATOM 220 C ARG A 21 -3.062 0.013 3.712 1.00 54.44 C ATOM 221 O ARG A 21 -2.249 0.102 4.629 1.00 20.24 O ATOM 222 CB ARG A 21 -3.438 -2.410 4.398 1.00 23.34 C ATOM 223 CG ARG A 21 -4.279 -3.688 4.250 1.00 74.43 C ATOM 224 CD ARG A 21 -3.699 -4.666 3.223 1.00 21.03 C ATOM 225 NE ARG A 21 -4.387 -5.965 3.240 1.00 12.15 N ATOM 226 CZ ARG A 21 -5.478 -6.313 2.547 1.00 62.54 C ATOM 227 NH1 ARG A 21 -6.158 -5.401 1.860 1.00 23.12 N ATOM 228 NH2 ARG A 21 -5.876 -7.577 2.538 1.00 60.33 N ATOM 0 H ARG A 21 -2.265 -2.327 2.095 1.00 24.33 H new ATOM 0 HA ARG A 21 -4.729 -1.256 3.205 1.00 1.31 H new ATOM 0 HB2 ARG A 21 -2.385 -2.690 4.408 1.00 23.34 H new ATOM 0 HB3 ARG A 21 -3.658 -1.964 5.368 1.00 23.34 H new ATOM 0 HG2 ARG A 21 -4.350 -4.185 5.218 1.00 74.43 H new ATOM 0 HG3 ARG A 21 -5.293 -3.418 3.955 1.00 74.43 H new ATOM 0 HD2 ARG A 21 -3.774 -4.230 2.227 1.00 21.03 H new ATOM 0 HD3 ARG A 21 -2.639 -4.816 3.426 1.00 21.03 H new ATOM 0 HE ARG A 21 -3.989 -6.681 3.848 1.00 12.15 H new ATOM 0 HH11 ARG A 21 -5.849 -4.429 1.859 1.00 23.12 H new ATOM 0 HH12 ARG A 21 -6.988 -5.673 1.334 1.00 23.12 H new ATOM 0 HH21 ARG A 21 -5.351 -8.281 3.058 1.00 60.33 H new ATOM 0 HH22 ARG A 21 -6.707 -7.846 2.011 1.00 60.33 H new ATOM 242 N CYS A 22 -3.369 1.033 2.920 1.00 63.44 N ATOM 243 CA CYS A 22 -2.943 2.418 3.138 1.00 41.41 C ATOM 244 C CYS A 22 -4.043 3.397 2.720 1.00 15.51 C ATOM 245 O CYS A 22 -4.364 4.314 3.473 1.00 21.33 O ATOM 246 CB CYS A 22 -1.697 2.793 2.329 1.00 33.23 C ATOM 247 SG CYS A 22 -0.099 1.983 2.655 1.00 24.03 S ATOM 0 H CYS A 22 -3.939 0.920 2.081 1.00 63.44 H new ATOM 0 HA CYS A 22 -2.723 2.486 4.203 1.00 41.41 H new ATOM 0 HB2 CYS A 22 -1.934 2.624 1.278 1.00 33.23 H new ATOM 0 HB3 CYS A 22 -1.545 3.865 2.453 1.00 33.23 H new ATOM 0 HG CYS A 22 0.197 1.193 1.666 1.00 24.03 H new ATOM 252 N THR A 23 -4.571 3.255 1.499 1.00 23.22 N ATOM 253 CA THR A 23 -5.603 4.150 0.999 1.00 32.00 C ATOM 254 C THR A 23 -6.916 3.907 1.741 1.00 75.24 C ATOM 255 O THR A 23 -7.124 2.801 2.250 1.00 41.12 O ATOM 256 CB THR A 23 -5.702 3.999 -0.531 1.00 72.22 C ATOM 257 OG1 THR A 23 -6.235 5.186 -1.077 1.00 61.52 O ATOM 258 CG2 THR A 23 -6.514 2.780 -0.984 1.00 70.04 C ATOM 0 H THR A 23 -4.295 2.525 0.843 1.00 23.22 H new ATOM 0 HA THR A 23 -5.347 5.191 1.194 1.00 32.00 H new ATOM 0 HB THR A 23 -4.692 3.826 -0.903 1.00 72.22 H new ATOM 0 HG1 THR A 23 -6.299 5.098 -2.051 1.00 61.52 H new ATOM 0 HG21 THR A 23 -6.538 2.743 -2.073 1.00 70.04 H new ATOM 0 HG22 THR A 23 -6.051 1.871 -0.600 1.00 70.04 H new ATOM 0 HG23 THR A 23 -7.532 2.858 -0.602 1.00 70.04 H new