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 -79:sc= 1.05 USER MOD Set 1.2: A 8 CYS SG : rot -121:sc= 0.463 USER MOD Set 1.3: A 10 CYS SG : rot 51:sc= 0.905 USER MOD Set 1.4: A 14 CYS SG : rot 150:sc= 0.259 USER MOD Set 1.5: A 20 CYS SG : rot 163:sc=-0.00953 USER MOD Set 1.6: A 22 CYS SG : rot 72:sc= 0.325 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0579 USER MOD Single : A 23 THR OG1 : rot -38:sc= 0.0111 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.535 0.109 -4.075 1.00 71.34 N ATOM 27 CA CYS A 4 3.950 1.080 -3.179 1.00 40.53 C ATOM 28 C CYS A 4 4.954 2.097 -2.645 1.00 12.20 C ATOM 29 O CYS A 4 6.177 1.953 -2.739 1.00 74.10 O ATOM 30 CB CYS A 4 3.230 0.387 -2.035 1.00 72.11 C ATOM 31 SG CYS A 4 1.995 1.470 -1.289 1.00 15.23 S ATOM 0 HA CYS A 4 3.229 1.645 -3.770 1.00 40.53 H new ATOM 0 HB2 CYS A 4 2.749 -0.520 -2.401 1.00 72.11 H new ATOM 0 HB3 CYS A 4 3.953 0.081 -1.279 1.00 72.11 H new ATOM 0 HG CYS A 4 2.580 2.306 -0.483 1.00 15.23 H new ATOM 36 N ASP A 5 4.378 3.108 -2.016 1.00 22.23 N ATOM 37 CA ASP A 5 4.952 4.272 -1.395 1.00 60.32 C ATOM 38 C ASP A 5 4.305 4.517 -0.033 1.00 52.13 C ATOM 39 O ASP A 5 3.406 3.795 0.427 1.00 62.01 O ATOM 40 CB ASP A 5 4.664 5.472 -2.327 1.00 40.31 C ATOM 41 CG ASP A 5 3.192 5.587 -2.726 1.00 2.41 C ATOM 42 OD1 ASP A 5 2.295 5.340 -1.895 1.00 62.44 O ATOM 43 OD2 ASP A 5 2.925 5.813 -3.922 1.00 62.13 O ATOM 0 H ASP A 5 3.362 3.124 -1.922 1.00 22.23 H new ATOM 0 HA ASP A 5 6.023 4.137 -1.243 1.00 60.32 H new ATOM 0 HB2 ASP A 5 4.972 6.392 -1.830 1.00 40.31 H new ATOM 0 HB3 ASP A 5 5.271 5.378 -3.227 1.00 40.31 H new ATOM 48 N ASP A 6 4.846 5.549 0.598 1.00 51.40 N ATOM 49 CA ASP A 6 4.504 6.144 1.878 1.00 45.32 C ATOM 50 C ASP A 6 3.311 7.072 1.655 1.00 11.41 C ATOM 51 O ASP A 6 2.461 7.197 2.543 1.00 3.02 O ATOM 52 CB ASP A 6 5.686 6.978 2.403 1.00 1.35 C ATOM 53 CG ASP A 6 6.186 7.983 1.369 1.00 62.04 C ATOM 54 OD1 ASP A 6 6.817 7.512 0.396 1.00 25.32 O ATOM 55 OD2 ASP A 6 5.850 9.181 1.454 1.00 2.24 O ATOM 0 H ASP A 6 5.628 6.047 0.172 1.00 51.40 H new ATOM 0 HA ASP A 6 4.269 5.364 2.602 1.00 45.32 H new ATOM 0 HB2 ASP A 6 5.382 7.508 3.305 1.00 1.35 H new ATOM 0 HB3 ASP A 6 6.502 6.312 2.684 1.00 1.35 H new ATOM 60 N LYS A 7 3.196 7.653 0.449 1.00 62.44 N ATOM 61 CA LYS A 7 2.119 8.551 0.050 1.00 40.21 C ATOM 62 C LYS A 7 0.765 7.871 0.238 1.00 73.30 C ATOM 63 O LYS A 7 -0.195 8.535 0.620 1.00 53.01 O ATOM 64 CB LYS A 7 2.309 9.010 -1.405 1.00 4.15 C ATOM 65 CG LYS A 7 3.513 9.949 -1.577 1.00 3.31 C ATOM 66 CD LYS A 7 3.468 10.677 -2.932 1.00 71.31 C ATOM 67 CE LYS A 7 4.180 12.038 -2.898 1.00 74.42 C ATOM 68 NZ LYS A 7 5.649 11.936 -2.808 1.00 23.54 N ATOM 0 H LYS A 7 3.878 7.500 -0.294 1.00 62.44 H new ATOM 0 HA LYS A 7 2.147 9.435 0.687 1.00 40.21 H new ATOM 0 HB2 LYS A 7 2.441 8.136 -2.043 1.00 4.15 H new ATOM 0 HB3 LYS A 7 1.406 9.518 -1.742 1.00 4.15 H new ATOM 0 HG2 LYS A 7 3.524 10.681 -0.769 1.00 3.31 H new ATOM 0 HG3 LYS A 7 4.437 9.376 -1.501 1.00 3.31 H new ATOM 0 HD2 LYS A 7 3.931 10.049 -3.693 1.00 71.31 H new ATOM 0 HD3 LYS A 7 2.429 10.822 -3.227 1.00 71.31 H new ATOM 0 HE2 LYS A 7 3.918 12.598 -3.796 1.00 74.42 H new ATOM 0 HE3 LYS A 7 3.811 12.610 -2.046 1.00 74.42 H new ATOM 0 HZ1 LYS A 7 6.063 12.890 -2.789 1.00 23.54 H new ATOM 0 HZ2 LYS A 7 5.909 11.429 -1.938 1.00 23.54 H new ATOM 0 HZ3 LYS A 7 6.012 11.417 -3.633 1.00 23.54 H new ATOM 82 N CYS A 8 0.713 6.551 0.045 1.00 30.32 N ATOM 83 CA CYS A 8 -0.451 5.693 0.196 1.00 73.11 C ATOM 84 C CYS A 8 -1.005 5.737 1.626 1.00 22.25 C ATOM 85 O CYS A 8 -2.191 5.479 1.832 1.00 10.51 O ATOM 86 CB CYS A 8 -0.020 4.254 -0.118 1.00 2.43 C ATOM 87 SG CYS A 8 -0.995 2.903 0.614 1.00 4.33 S ATOM 0 H CYS A 8 1.539 6.025 -0.239 1.00 30.32 H new ATOM 0 HA CYS A 8 -1.232 6.039 -0.481 1.00 73.11 H new ATOM 0 HB2 CYS A 8 -0.032 4.128 -1.201 1.00 2.43 H new ATOM 0 HB3 CYS A 8 1.014 4.135 0.205 1.00 2.43 H new ATOM 0 HG CYS A 8 -0.225 2.166 1.358 1.00 4.33 H new ATOM 92 N GLY A 9 -0.141 5.948 2.623 1.00 14.14 N ATOM 93 CA GLY A 9 -0.526 5.991 4.025 1.00 62.51 C ATOM 94 C GLY A 9 -0.255 4.669 4.742 1.00 64.03 C ATOM 95 O GLY A 9 -1.029 4.286 5.619 1.00 74.42 O ATOM 0 H GLY A 9 0.857 6.095 2.471 1.00 14.14 H new ATOM 0 HA2 GLY A 9 0.020 6.791 4.525 1.00 62.51 H new ATOM 0 HA3 GLY A 9 -1.586 6.232 4.101 1.00 62.51 H new ATOM 99 N CYS A 10 0.751 3.901 4.303 1.00 11.52 N ATOM 100 CA CYS A 10 1.206 2.641 4.860 1.00 3.14 C ATOM 101 C CYS A 10 2.711 2.471 4.582 1.00 4.20 C ATOM 102 O CYS A 10 3.296 3.257 3.835 1.00 0.03 O ATOM 103 CB CYS A 10 0.410 1.487 4.259 1.00 21.51 C ATOM 104 SG CYS A 10 1.136 0.723 2.781 1.00 3.02 S ATOM 0 H CYS A 10 1.302 4.173 3.489 1.00 11.52 H new ATOM 0 HA CYS A 10 1.046 2.639 5.938 1.00 3.14 H new ATOM 0 HB2 CYS A 10 0.287 0.718 5.021 1.00 21.51 H new ATOM 0 HB3 CYS A 10 -0.587 1.849 4.007 1.00 21.51 H new ATOM 0 HG CYS A 10 2.378 0.420 3.015 1.00 3.02 H new ATOM 109 N ALA A 11 3.307 1.377 5.064 1.00 31.12 N ATOM 110 CA ALA A 11 4.718 1.080 4.881 1.00 21.22 C ATOM 111 C ALA A 11 5.099 0.782 3.428 1.00 15.54 C ATOM 112 O ALA A 11 4.316 0.177 2.678 1.00 31.04 O ATOM 113 CB ALA A 11 5.115 -0.128 5.735 1.00 51.22 C ATOM 0 H ALA A 11 2.809 0.666 5.600 1.00 31.12 H new ATOM 0 HA ALA A 11 5.252 1.979 5.187 1.00 21.22 H new ATOM 0 HB1 ALA A 11 6.174 -0.343 5.591 1.00 51.22 H new ATOM 0 HB2 ALA A 11 4.929 0.093 6.786 1.00 51.22 H new ATOM 0 HB3 ALA A 11 4.525 -0.994 5.436 1.00 51.22 H new ATOM 119 N VAL A 12 6.326 1.153 3.068 1.00 13.24 N ATOM 120 CA VAL A 12 6.926 0.949 1.758 1.00 62.31 C ATOM 121 C VAL A 12 7.406 -0.509 1.636 1.00 50.43 C ATOM 122 O VAL A 12 6.930 -1.152 0.698 1.00 75.35 O ATOM 123 CB VAL A 12 8.014 2.004 1.469 1.00 72.43 C ATOM 124 CG1 VAL A 12 8.604 1.822 0.064 1.00 53.35 C ATOM 125 CG2 VAL A 12 7.398 3.406 1.556 1.00 21.45 C ATOM 0 H VAL A 12 6.956 1.626 3.715 1.00 13.24 H new ATOM 0 HA VAL A 12 6.181 1.100 0.977 1.00 62.31 H new ATOM 0 HB VAL A 12 8.807 1.881 2.206 1.00 72.43 H new ATOM 0 HG11 VAL A 12 9.368 2.580 -0.111 1.00 53.35 H new ATOM 0 HG12 VAL A 12 9.051 0.831 -0.018 1.00 53.35 H new ATOM 0 HG13 VAL A 12 7.813 1.926 -0.679 1.00 53.35 H new ATOM 0 HG21 VAL A 12 8.165 4.154 1.352 1.00 21.45 H new ATOM 0 HG22 VAL A 12 6.597 3.498 0.822 1.00 21.45 H new ATOM 0 HG23 VAL A 12 6.994 3.564 2.556 1.00 21.45 H new ATOM 135 N PRO A 13 8.249 -1.078 2.536 1.00 32.11 N ATOM 136 CA PRO A 13 8.717 -2.474 2.464 1.00 43.12 C ATOM 137 C PRO A 13 7.610 -3.423 2.962 1.00 32.31 C ATOM 138 O PRO A 13 7.790 -4.233 3.872 1.00 20.51 O ATOM 139 CB PRO A 13 9.972 -2.518 3.345 1.00 62.53 C ATOM 140 CG PRO A 13 9.589 -1.555 4.462 1.00 65.41 C ATOM 141 CD PRO A 13 8.892 -0.438 3.686 1.00 23.31 C ATOM 0 HA PRO A 13 8.950 -2.798 1.450 1.00 43.12 H new ATOM 0 HB2 PRO A 13 10.176 -3.521 3.719 1.00 62.53 H new ATOM 0 HB3 PRO A 13 10.862 -2.191 2.808 1.00 62.53 H new ATOM 0 HG2 PRO A 13 8.927 -2.019 5.193 1.00 65.41 H new ATOM 0 HG3 PRO A 13 10.461 -1.192 5.006 1.00 65.41 H new ATOM 0 HD2 PRO A 13 8.157 0.069 4.310 1.00 23.31 H new ATOM 0 HD3 PRO A 13 9.609 0.316 3.361 1.00 23.31 H new ATOM 149 N CYS A 14 6.416 -3.273 2.395 1.00 2.32 N ATOM 150 CA CYS A 14 5.217 -4.015 2.709 1.00 74.54 C ATOM 151 C CYS A 14 5.456 -5.527 2.579 1.00 22.52 C ATOM 152 O CYS A 14 5.869 -5.957 1.500 1.00 21.33 O ATOM 153 CB CYS A 14 4.099 -3.504 1.793 1.00 72.24 C ATOM 154 SG CYS A 14 2.547 -3.280 2.684 1.00 55.15 S ATOM 0 H CYS A 14 6.259 -2.585 1.659 1.00 2.32 H new ATOM 0 HA CYS A 14 4.921 -3.857 3.746 1.00 74.54 H new ATOM 0 HB2 CYS A 14 4.401 -2.557 1.346 1.00 72.24 H new ATOM 0 HB3 CYS A 14 3.949 -4.209 0.975 1.00 72.24 H new ATOM 0 HG CYS A 14 1.866 -2.319 2.134 1.00 55.15 H new ATOM 159 N PRO A 15 5.173 -6.352 3.607 1.00 3.02 N ATOM 160 CA PRO A 15 5.400 -7.798 3.543 1.00 71.23 C ATOM 161 C PRO A 15 4.492 -8.520 2.540 1.00 73.34 C ATOM 162 O PRO A 15 4.780 -9.655 2.171 1.00 40.12 O ATOM 163 CB PRO A 15 5.211 -8.314 4.974 1.00 42.33 C ATOM 164 CG PRO A 15 4.269 -7.289 5.601 1.00 1.05 C ATOM 165 CD PRO A 15 4.678 -5.981 4.925 1.00 45.43 C ATOM 0 HA PRO A 15 6.403 -8.005 3.170 1.00 71.23 H new ATOM 0 HB2 PRO A 15 4.780 -9.315 4.986 1.00 42.33 H new ATOM 0 HB3 PRO A 15 6.159 -8.368 5.510 1.00 42.33 H new ATOM 0 HG2 PRO A 15 3.224 -7.532 5.409 1.00 1.05 H new ATOM 0 HG3 PRO A 15 4.391 -7.239 6.683 1.00 1.05 H new ATOM 0 HD2 PRO A 15 3.831 -5.300 4.847 1.00 45.43 H new ATOM 0 HD3 PRO A 15 5.448 -5.467 5.501 1.00 45.43 H new ATOM 173 N GLY A 16 3.400 -7.895 2.096 1.00 42.12 N ATOM 174 CA GLY A 16 2.471 -8.453 1.133 1.00 71.21 C ATOM 175 C GLY A 16 1.855 -7.310 0.337 1.00 50.43 C ATOM 176 O GLY A 16 2.162 -6.133 0.576 1.00 1.01 O ATOM 0 H GLY A 16 3.137 -6.961 2.410 1.00 42.12 H new ATOM 0 HA2 GLY A 16 2.986 -9.144 0.466 1.00 71.21 H new ATOM 0 HA3 GLY A 16 1.693 -9.022 1.643 1.00 71.21 H new ATOM 180 N GLY A 17 0.989 -7.642 -0.617 1.00 1.02 N ATOM 181 CA GLY A 17 0.318 -6.701 -1.495 1.00 50.44 C ATOM 182 C GLY A 17 -1.170 -6.583 -1.214 1.00 54.02 C ATOM 183 O GLY A 17 -1.600 -5.584 -0.631 1.00 2.40 O ATOM 0 H GLY A 17 0.729 -8.611 -0.803 1.00 1.02 H new ATOM 0 HA2 GLY A 17 0.781 -5.720 -1.389 1.00 50.44 H new ATOM 0 HA3 GLY A 17 0.463 -7.011 -2.530 1.00 50.44 H new ATOM 187 N THR A 18 -1.915 -7.602 -1.637 1.00 43.33 N ATOM 188 CA THR A 18 -3.358 -7.791 -1.565 1.00 72.21 C ATOM 189 C THR A 18 -3.996 -7.815 -0.176 1.00 13.03 C ATOM 190 O THR A 18 -5.039 -7.179 0.004 1.00 71.44 O ATOM 191 CB THR A 18 -3.685 -9.106 -2.294 1.00 34.52 C ATOM 192 OG1 THR A 18 -2.765 -10.120 -1.921 1.00 34.42 O ATOM 193 CG2 THR A 18 -3.591 -8.939 -3.805 1.00 43.03 C ATOM 0 H THR A 18 -1.471 -8.402 -2.088 1.00 43.33 H new ATOM 0 HA THR A 18 -3.790 -6.903 -2.027 1.00 72.21 H new ATOM 0 HB THR A 18 -4.701 -9.381 -2.013 1.00 34.52 H new ATOM 0 HG1 THR A 18 -2.986 -10.951 -2.391 1.00 34.42 H new ATOM 0 HG21 THR A 18 -3.828 -9.885 -4.291 1.00 43.03 H new ATOM 0 HG22 THR A 18 -4.298 -8.177 -4.131 1.00 43.03 H new ATOM 0 HG23 THR A 18 -2.580 -8.635 -4.075 1.00 43.03 H new ATOM 201 N GLY A 19 -3.441 -8.567 0.781 1.00 53.45 N ATOM 202 CA GLY A 19 -3.957 -8.689 2.145 1.00 74.14 C ATOM 203 C GLY A 19 -4.053 -7.322 2.801 1.00 52.34 C ATOM 204 O GLY A 19 -5.052 -6.970 3.427 1.00 1.40 O ATOM 0 H GLY A 19 -2.599 -9.121 0.622 1.00 53.45 H new ATOM 0 HA2 GLY A 19 -4.940 -9.161 2.128 1.00 74.14 H new ATOM 0 HA3 GLY A 19 -3.304 -9.335 2.731 1.00 74.14 H new ATOM 208 N CYS A 20 -3.009 -6.522 2.612 1.00 61.52 N ATOM 209 CA CYS A 20 -2.883 -5.175 3.123 1.00 41.14 C ATOM 210 C CYS A 20 -3.986 -4.255 2.571 1.00 72.32 C ATOM 211 O CYS A 20 -4.655 -4.578 1.589 1.00 32.20 O ATOM 212 CB CYS A 20 -1.518 -4.695 2.671 1.00 21.15 C ATOM 213 SG CYS A 20 -1.172 -3.011 3.184 1.00 62.04 S ATOM 0 H CYS A 20 -2.194 -6.815 2.073 1.00 61.52 H new ATOM 0 HA CYS A 20 -2.987 -5.157 4.208 1.00 41.14 H new ATOM 0 HB2 CYS A 20 -0.752 -5.358 3.074 1.00 21.15 H new ATOM 0 HB3 CYS A 20 -1.456 -4.760 1.585 1.00 21.15 H new ATOM 0 HG CYS A 20 0.105 -2.784 3.096 1.00 62.04 H new ATOM 218 N ARG A 21 -4.177 -3.056 3.142 1.00 13.04 N ATOM 219 CA ARG A 21 -5.192 -2.132 2.656 1.00 73.32 C ATOM 220 C ARG A 21 -4.509 -1.284 1.587 1.00 51.13 C ATOM 221 O ARG A 21 -4.333 -0.082 1.737 1.00 20.55 O ATOM 222 CB ARG A 21 -5.843 -1.361 3.823 1.00 22.43 C ATOM 223 CG ARG A 21 -6.604 -2.310 4.774 1.00 23.12 C ATOM 224 CD ARG A 21 -7.552 -1.583 5.741 1.00 54.14 C ATOM 225 NE ARG A 21 -8.827 -1.209 5.100 1.00 2.41 N ATOM 226 CZ ARG A 21 -9.994 -1.872 5.173 1.00 31.10 C ATOM 227 NH1 ARG A 21 -10.129 -3.021 5.834 1.00 2.23 N ATOM 228 NH2 ARG A 21 -11.055 -1.364 4.571 1.00 32.04 N ATOM 0 H ARG A 21 -3.640 -2.712 3.938 1.00 13.04 H new ATOM 0 HA ARG A 21 -6.046 -2.629 2.196 1.00 73.32 H new ATOM 0 HB2 ARG A 21 -5.074 -0.825 4.380 1.00 22.43 H new ATOM 0 HB3 ARG A 21 -6.530 -0.613 3.428 1.00 22.43 H new ATOM 0 HG2 ARG A 21 -7.179 -3.021 4.181 1.00 23.12 H new ATOM 0 HG3 ARG A 21 -5.882 -2.887 5.352 1.00 23.12 H new ATOM 0 HD2 ARG A 21 -7.754 -2.224 6.599 1.00 54.14 H new ATOM 0 HD3 ARG A 21 -7.062 -0.686 6.121 1.00 54.14 H new ATOM 0 HE ARG A 21 -8.822 -0.356 4.541 1.00 2.41 H new ATOM 0 HH11 ARG A 21 -9.327 -3.432 6.311 1.00 2.23 H new ATOM 0 HH12 ARG A 21 -11.035 -3.489 5.863 1.00 2.23 H new ATOM 0 HH21 ARG A 21 -10.980 -0.483 4.062 1.00 32.04 H new ATOM 0 HH22 ARG A 21 -11.949 -1.853 4.615 1.00 32.04 H new ATOM 242 N CYS A 22 -3.950 -1.938 0.561 1.00 1.11 N ATOM 243 CA CYS A 22 -3.272 -1.276 -0.560 1.00 43.25 C ATOM 244 C CYS A 22 -4.216 -1.096 -1.761 1.00 3.40 C ATOM 245 O CYS A 22 -3.798 -0.509 -2.755 1.00 52.12 O ATOM 246 CB CYS A 22 -1.961 -1.984 -0.964 1.00 54.32 C ATOM 247 SG CYS A 22 -0.409 -1.459 -0.146 1.00 74.04 S ATOM 0 H CYS A 22 -3.956 -2.955 0.485 1.00 1.11 H new ATOM 0 HA CYS A 22 -2.988 -0.283 -0.211 1.00 43.25 H new ATOM 0 HB2 CYS A 22 -2.089 -3.051 -0.783 1.00 54.32 H new ATOM 0 HB3 CYS A 22 -1.831 -1.857 -2.039 1.00 54.32 H new ATOM 0 HG CYS A 22 -0.403 -1.880 1.084 1.00 74.04 H new ATOM 252 N THR A 23 -5.445 -1.613 -1.706 1.00 13.42 N ATOM 253 CA THR A 23 -6.437 -1.473 -2.774 1.00 24.33 C ATOM 254 C THR A 23 -7.751 -0.886 -2.218 1.00 65.21 C ATOM 255 O THR A 23 -8.699 -0.649 -2.964 1.00 14.12 O ATOM 256 CB THR A 23 -6.563 -2.805 -3.534 1.00 15.53 C ATOM 257 OG1 THR A 23 -7.161 -2.623 -4.796 1.00 73.31 O ATOM 258 CG2 THR A 23 -7.352 -3.869 -2.766 1.00 53.13 C ATOM 0 H THR A 23 -5.784 -2.148 -0.907 1.00 13.42 H new ATOM 0 HA THR A 23 -6.116 -0.746 -3.520 1.00 24.33 H new ATOM 0 HB THR A 23 -5.540 -3.163 -3.652 1.00 15.53 H new ATOM 0 HG1 THR A 23 -7.868 -1.948 -4.729 1.00 73.31 H new ATOM 0 HG21 THR A 23 -7.403 -4.783 -3.358 1.00 53.13 H new ATOM 0 HG22 THR A 23 -6.855 -4.078 -1.819 1.00 53.13 H new ATOM 0 HG23 THR A 23 -8.361 -3.505 -2.573 1.00 53.13 H new