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 83:sc= -0.316 USER MOD Set 1.2: A 8 CYS SG : rot -29:sc= -0.155 USER MOD Set 1.3: A 10 CYS SG : rot 142:sc= 1.27 USER MOD Set 1.4: A 14 CYS SG : rot 123:sc= -0.221 USER MOD Set 1.5: A 20 CYS SG : rot 126:sc= 1.73 USER MOD Set 1.6: A 22 CYS SG : rot 61:sc= -0.156 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0369 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.753 -2.175 5.079 1.00 0.41 N ATOM 27 CA CYS A 4 5.422 -2.707 3.762 1.00 62.35 C ATOM 28 C CYS A 4 6.577 -2.423 2.801 1.00 22.31 C ATOM 29 O CYS A 4 7.432 -1.572 3.061 1.00 41.11 O ATOM 30 CB CYS A 4 4.059 -2.165 3.312 1.00 3.10 C ATOM 31 SG CYS A 4 3.253 -2.945 1.895 1.00 71.14 S ATOM 0 HA CYS A 4 5.309 -3.791 3.784 1.00 62.35 H new ATOM 0 HB2 CYS A 4 3.378 -2.232 4.160 1.00 3.10 H new ATOM 0 HB3 CYS A 4 4.181 -1.106 3.084 1.00 3.10 H new ATOM 0 HG CYS A 4 2.624 -4.013 2.287 1.00 71.14 H new ATOM 36 N ASP A 5 6.608 -3.140 1.688 1.00 22.31 N ATOM 37 CA ASP A 5 7.631 -3.011 0.663 1.00 63.12 C ATOM 38 C ASP A 5 6.972 -3.165 -0.704 1.00 55.21 C ATOM 39 O ASP A 5 5.775 -3.495 -0.795 1.00 71.00 O ATOM 40 CB ASP A 5 8.753 -4.039 0.903 1.00 32.22 C ATOM 41 CG ASP A 5 9.792 -3.511 1.889 1.00 73.32 C ATOM 42 OD1 ASP A 5 10.614 -2.648 1.496 1.00 33.31 O ATOM 43 OD2 ASP A 5 9.768 -3.925 3.068 1.00 34.42 O ATOM 0 H ASP A 5 5.905 -3.845 1.468 1.00 22.31 H new ATOM 0 HA ASP A 5 8.099 -2.027 0.704 1.00 63.12 H new ATOM 0 HB2 ASP A 5 8.324 -4.965 1.286 1.00 32.22 H new ATOM 0 HB3 ASP A 5 9.237 -4.279 -0.044 1.00 32.22 H new ATOM 48 N ASP A 6 7.750 -2.929 -1.764 1.00 44.04 N ATOM 49 CA ASP A 6 7.280 -3.021 -3.143 1.00 11.23 C ATOM 50 C ASP A 6 6.739 -4.400 -3.470 1.00 53.13 C ATOM 51 O ASP A 6 5.773 -4.494 -4.223 1.00 73.02 O ATOM 52 CB ASP A 6 8.312 -2.558 -4.169 1.00 2.24 C ATOM 53 CG ASP A 6 7.657 -2.569 -5.554 1.00 4.42 C ATOM 54 OD1 ASP A 6 6.758 -1.739 -5.816 1.00 61.11 O ATOM 55 OD2 ASP A 6 7.975 -3.476 -6.351 1.00 5.54 O ATOM 0 H ASP A 6 8.732 -2.666 -1.685 1.00 44.04 H new ATOM 0 HA ASP A 6 6.450 -2.318 -3.217 1.00 11.23 H new ATOM 0 HB2 ASP A 6 8.666 -1.556 -3.925 1.00 2.24 H new ATOM 0 HB3 ASP A 6 9.181 -3.215 -4.156 1.00 2.24 H new ATOM 60 N LYS A 7 7.239 -5.467 -2.840 1.00 44.24 N ATOM 61 CA LYS A 7 6.752 -6.830 -3.066 1.00 44.44 C ATOM 62 C LYS A 7 5.236 -6.915 -2.843 1.00 52.30 C ATOM 63 O LYS A 7 4.569 -7.733 -3.469 1.00 53.50 O ATOM 64 CB LYS A 7 7.552 -7.839 -2.222 1.00 23.15 C ATOM 65 CG LYS A 7 7.560 -7.575 -0.703 1.00 22.03 C ATOM 66 CD LYS A 7 8.533 -8.503 0.045 1.00 71.24 C ATOM 67 CE LYS A 7 10.002 -8.082 -0.138 1.00 43.13 C ATOM 68 NZ LYS A 7 10.939 -9.021 0.514 1.00 21.45 N ATOM 0 H LYS A 7 7.995 -5.409 -2.157 1.00 44.24 H new ATOM 0 HA LYS A 7 6.919 -7.100 -4.109 1.00 44.44 H new ATOM 0 HB2 LYS A 7 7.147 -8.835 -2.398 1.00 23.15 H new ATOM 0 HB3 LYS A 7 8.582 -7.847 -2.577 1.00 23.15 H new ATOM 0 HG2 LYS A 7 7.837 -6.537 -0.518 1.00 22.03 H new ATOM 0 HG3 LYS A 7 6.554 -7.712 -0.307 1.00 22.03 H new ATOM 0 HD2 LYS A 7 8.287 -8.503 1.107 1.00 71.24 H new ATOM 0 HD3 LYS A 7 8.403 -9.525 -0.312 1.00 71.24 H new ATOM 0 HE2 LYS A 7 10.231 -8.023 -1.202 1.00 43.13 H new ATOM 0 HE3 LYS A 7 10.146 -7.083 0.275 1.00 43.13 H new ATOM 0 HZ1 LYS A 7 11.916 -8.697 0.364 1.00 21.45 H new ATOM 0 HZ2 LYS A 7 10.739 -9.059 1.534 1.00 21.45 H new ATOM 0 HZ3 LYS A 7 10.822 -9.969 0.103 1.00 21.45 H new ATOM 82 N CYS A 8 4.664 -6.065 -1.979 1.00 25.50 N ATOM 83 CA CYS A 8 3.232 -6.020 -1.698 1.00 31.32 C ATOM 84 C CYS A 8 2.471 -5.113 -2.695 1.00 45.21 C ATOM 85 O CYS A 8 1.288 -4.828 -2.492 1.00 72.44 O ATOM 86 CB CYS A 8 3.059 -5.562 -0.248 1.00 52.41 C ATOM 87 SG CYS A 8 1.360 -5.319 0.349 1.00 65.32 S ATOM 0 H CYS A 8 5.199 -5.378 -1.448 1.00 25.50 H new ATOM 0 HA CYS A 8 2.796 -7.011 -1.827 1.00 31.32 H new ATOM 0 HB2 CYS A 8 3.542 -6.295 0.398 1.00 52.41 H new ATOM 0 HB3 CYS A 8 3.598 -4.623 -0.124 1.00 52.41 H new ATOM 0 HG CYS A 8 0.596 -4.975 -0.645 1.00 65.32 H new ATOM 92 N GLY A 9 3.095 -4.603 -3.755 1.00 74.01 N ATOM 93 CA GLY A 9 2.454 -3.753 -4.734 1.00 74.12 C ATOM 94 C GLY A 9 2.234 -2.419 -4.063 1.00 33.42 C ATOM 95 O GLY A 9 1.088 -1.993 -3.877 1.00 73.54 O ATOM 0 H GLY A 9 4.080 -4.778 -3.954 1.00 74.01 H new ATOM 0 HA2 GLY A 9 3.078 -3.643 -5.621 1.00 74.12 H new ATOM 0 HA3 GLY A 9 1.508 -4.183 -5.062 1.00 74.12 H new ATOM 99 N CYS A 10 3.323 -1.843 -3.548 1.00 14.10 N ATOM 100 CA CYS A 10 3.263 -0.545 -2.889 1.00 52.43 C ATOM 101 C CYS A 10 4.547 0.275 -2.993 1.00 3.53 C ATOM 102 O CYS A 10 5.634 -0.275 -2.904 1.00 53.23 O ATOM 103 CB CYS A 10 2.982 -0.705 -1.389 1.00 60.33 C ATOM 104 SG CYS A 10 1.638 -1.779 -0.828 1.00 42.43 S ATOM 0 H CYS A 10 4.254 -2.258 -3.577 1.00 14.10 H new ATOM 0 HA CYS A 10 2.463 -0.021 -3.412 1.00 52.43 H new ATOM 0 HB2 CYS A 10 3.900 -1.065 -0.924 1.00 60.33 H new ATOM 0 HB3 CYS A 10 2.791 0.290 -0.987 1.00 60.33 H new ATOM 0 HG CYS A 10 2.005 -2.406 0.250 1.00 42.43 H new ATOM 109 N ALA A 11 4.404 1.601 -3.053 1.00 52.25 N ATOM 110 CA ALA A 11 5.520 2.535 -3.119 1.00 13.52 C ATOM 111 C ALA A 11 6.291 2.505 -1.798 1.00 42.20 C ATOM 112 O ALA A 11 5.837 1.881 -0.830 1.00 15.34 O ATOM 113 CB ALA A 11 4.986 3.934 -3.415 1.00 73.11 C ATOM 0 H ALA A 11 3.493 2.059 -3.057 1.00 52.25 H new ATOM 0 HA ALA A 11 6.204 2.249 -3.918 1.00 13.52 H new ATOM 0 HB1 ALA A 11 5.817 4.638 -3.466 1.00 73.11 H new ATOM 0 HB2 ALA A 11 4.458 3.928 -4.368 1.00 73.11 H new ATOM 0 HB3 ALA A 11 4.302 4.237 -2.623 1.00 73.11 H new ATOM 119 N VAL A 12 7.404 3.235 -1.728 1.00 20.54 N ATOM 120 CA VAL A 12 8.257 3.274 -0.549 1.00 72.14 C ATOM 121 C VAL A 12 8.406 4.722 -0.045 1.00 62.02 C ATOM 122 O VAL A 12 9.099 5.499 -0.695 1.00 73.12 O ATOM 123 CB VAL A 12 9.611 2.602 -0.876 1.00 75.21 C ATOM 124 CG1 VAL A 12 10.301 2.177 0.424 1.00 42.03 C ATOM 125 CG2 VAL A 12 9.466 1.347 -1.759 1.00 21.02 C ATOM 0 H VAL A 12 7.738 3.819 -2.495 1.00 20.54 H new ATOM 0 HA VAL A 12 7.803 2.711 0.267 1.00 72.14 H new ATOM 0 HB VAL A 12 10.195 3.341 -1.424 1.00 75.21 H new ATOM 0 HG11 VAL A 12 11.255 1.704 0.192 1.00 42.03 H new ATOM 0 HG12 VAL A 12 10.473 3.054 1.048 1.00 42.03 H new ATOM 0 HG13 VAL A 12 9.666 1.471 0.959 1.00 42.03 H new ATOM 0 HG21 VAL A 12 10.451 0.922 -1.952 1.00 21.02 H new ATOM 0 HG22 VAL A 12 8.848 0.610 -1.246 1.00 21.02 H new ATOM 0 HG23 VAL A 12 8.996 1.619 -2.704 1.00 21.02 H new ATOM 135 N PRO A 13 7.740 5.132 1.049 1.00 1.13 N ATOM 136 CA PRO A 13 6.827 4.336 1.844 1.00 40.20 C ATOM 137 C PRO A 13 5.475 4.277 1.132 1.00 54.40 C ATOM 138 O PRO A 13 5.223 4.976 0.144 1.00 45.31 O ATOM 139 CB PRO A 13 6.733 5.056 3.182 1.00 62.42 C ATOM 140 CG PRO A 13 6.844 6.519 2.781 1.00 12.44 C ATOM 141 CD PRO A 13 7.780 6.490 1.570 1.00 53.20 C ATOM 0 HA PRO A 13 7.157 3.307 1.986 1.00 40.20 H new ATOM 0 HB2 PRO A 13 5.792 4.845 3.690 1.00 62.42 H new ATOM 0 HB3 PRO A 13 7.534 4.759 3.859 1.00 62.42 H new ATOM 0 HG2 PRO A 13 5.871 6.940 2.526 1.00 12.44 H new ATOM 0 HG3 PRO A 13 7.252 7.126 3.589 1.00 12.44 H new ATOM 0 HD2 PRO A 13 7.458 7.205 0.813 1.00 53.20 H new ATOM 0 HD3 PRO A 13 8.795 6.765 1.857 1.00 53.20 H new ATOM 149 N CYS A 14 4.578 3.436 1.634 1.00 54.33 N ATOM 150 CA CYS A 14 3.260 3.302 1.045 1.00 72.12 C ATOM 151 C CYS A 14 2.421 4.554 1.359 1.00 35.02 C ATOM 152 O CYS A 14 2.480 5.024 2.496 1.00 24.23 O ATOM 153 CB CYS A 14 2.606 2.069 1.656 1.00 11.12 C ATOM 154 SG CYS A 14 1.170 1.476 0.753 1.00 60.53 S ATOM 0 H CYS A 14 4.743 2.840 2.445 1.00 54.33 H new ATOM 0 HA CYS A 14 3.330 3.199 -0.038 1.00 72.12 H new ATOM 0 HB2 CYS A 14 3.344 1.269 1.710 1.00 11.12 H new ATOM 0 HB3 CYS A 14 2.309 2.298 2.679 1.00 11.12 H new ATOM 0 HG CYS A 14 1.355 0.236 0.409 1.00 60.53 H new ATOM 159 N PRO A 15 1.575 5.053 0.435 1.00 20.52 N ATOM 160 CA PRO A 15 0.745 6.229 0.682 1.00 33.12 C ATOM 161 C PRO A 15 -0.310 5.926 1.753 1.00 64.13 C ATOM 162 O PRO A 15 -0.479 6.704 2.693 1.00 32.14 O ATOM 163 CB PRO A 15 0.130 6.607 -0.667 1.00 42.21 C ATOM 164 CG PRO A 15 0.184 5.323 -1.481 1.00 13.25 C ATOM 165 CD PRO A 15 1.410 4.597 -0.934 1.00 4.04 C ATOM 0 HA PRO A 15 1.323 7.067 1.073 1.00 33.12 H new ATOM 0 HB2 PRO A 15 -0.894 6.961 -0.551 1.00 42.21 H new ATOM 0 HB3 PRO A 15 0.691 7.407 -1.149 1.00 42.21 H new ATOM 0 HG2 PRO A 15 -0.722 4.730 -1.354 1.00 13.25 H new ATOM 0 HG3 PRO A 15 0.283 5.529 -2.547 1.00 13.25 H new ATOM 0 HD2 PRO A 15 1.271 3.517 -0.970 1.00 4.04 H new ATOM 0 HD3 PRO A 15 2.294 4.824 -1.529 1.00 4.04 H new ATOM 173 N GLY A 16 -0.994 4.784 1.623 1.00 10.13 N ATOM 174 CA GLY A 16 -2.017 4.305 2.545 1.00 43.33 C ATOM 175 C GLY A 16 -3.461 4.571 2.125 1.00 22.14 C ATOM 176 O GLY A 16 -4.290 3.682 2.331 1.00 12.02 O ATOM 0 H GLY A 16 -0.841 4.147 0.841 1.00 10.13 H new ATOM 0 HA2 GLY A 16 -1.888 3.231 2.676 1.00 43.33 H new ATOM 0 HA3 GLY A 16 -1.849 4.768 3.518 1.00 43.33 H new ATOM 180 N GLY A 17 -3.751 5.723 1.516 1.00 3.12 N ATOM 181 CA GLY A 17 -5.096 6.083 1.079 1.00 2.13 C ATOM 182 C GLY A 17 -5.591 5.213 -0.075 1.00 64.22 C ATOM 183 O GLY A 17 -4.917 4.258 -0.478 1.00 23.52 O ATOM 0 H GLY A 17 -3.051 6.436 1.312 1.00 3.12 H new ATOM 0 HA2 GLY A 17 -5.784 5.991 1.919 1.00 2.13 H new ATOM 0 HA3 GLY A 17 -5.106 7.129 0.771 1.00 2.13 H new ATOM 187 N THR A 18 -6.746 5.577 -0.635 1.00 61.21 N ATOM 188 CA THR A 18 -7.438 4.916 -1.743 1.00 31.23 C ATOM 189 C THR A 18 -6.492 4.497 -2.882 1.00 13.22 C ATOM 190 O THR A 18 -6.660 3.415 -3.455 1.00 73.01 O ATOM 191 CB THR A 18 -8.568 5.858 -2.207 1.00 43.43 C ATOM 192 OG1 THR A 18 -9.315 6.247 -1.065 1.00 13.51 O ATOM 193 CG2 THR A 18 -9.511 5.205 -3.215 1.00 73.52 C ATOM 0 H THR A 18 -7.257 6.396 -0.305 1.00 61.21 H new ATOM 0 HA THR A 18 -7.862 3.971 -1.403 1.00 31.23 H new ATOM 0 HB THR A 18 -8.108 6.712 -2.705 1.00 43.43 H new ATOM 0 HG1 THR A 18 -10.039 6.849 -1.337 1.00 13.51 H new ATOM 0 HG21 THR A 18 -10.284 5.917 -3.504 1.00 73.52 H new ATOM 0 HG22 THR A 18 -8.948 4.903 -4.098 1.00 73.52 H new ATOM 0 HG23 THR A 18 -9.975 4.328 -2.764 1.00 73.52 H new ATOM 201 N GLY A 19 -5.462 5.300 -3.170 1.00 1.34 N ATOM 202 CA GLY A 19 -4.459 5.060 -4.198 1.00 50.55 C ATOM 203 C GLY A 19 -3.575 3.835 -3.924 1.00 50.13 C ATOM 204 O GLY A 19 -2.706 3.530 -4.741 1.00 64.44 O ATOM 0 H GLY A 19 -5.303 6.173 -2.667 1.00 1.34 H new ATOM 0 HA2 GLY A 19 -4.959 4.929 -5.157 1.00 50.55 H new ATOM 0 HA3 GLY A 19 -3.825 5.942 -4.287 1.00 50.55 H new ATOM 208 N CYS A 20 -3.716 3.144 -2.786 1.00 21.55 N ATOM 209 CA CYS A 20 -2.959 1.949 -2.426 1.00 1.31 C ATOM 210 C CYS A 20 -3.895 0.741 -2.494 1.00 32.53 C ATOM 211 O CYS A 20 -5.044 0.829 -2.070 1.00 23.24 O ATOM 212 CB CYS A 20 -2.423 2.023 -0.987 1.00 54.21 C ATOM 213 SG CYS A 20 -1.788 0.408 -0.436 1.00 1.31 S ATOM 0 H CYS A 20 -4.387 3.416 -2.067 1.00 21.55 H new ATOM 0 HA CYS A 20 -2.121 1.866 -3.118 1.00 1.31 H new ATOM 0 HB2 CYS A 20 -1.629 2.767 -0.930 1.00 54.21 H new ATOM 0 HB3 CYS A 20 -3.217 2.352 -0.317 1.00 54.21 H new ATOM 0 HG CYS A 20 -0.565 0.543 -0.016 1.00 1.31 H new ATOM 218 N ARG A 21 -3.375 -0.433 -2.880 1.00 32.13 N ATOM 219 CA ARG A 21 -4.200 -1.654 -2.955 1.00 53.43 C ATOM 220 C ARG A 21 -4.220 -2.485 -1.654 1.00 43.33 C ATOM 221 O ARG A 21 -4.672 -3.624 -1.656 1.00 41.41 O ATOM 222 CB ARG A 21 -3.810 -2.492 -4.189 1.00 3.25 C ATOM 223 CG ARG A 21 -2.371 -3.019 -4.166 1.00 43.50 C ATOM 224 CD ARG A 21 -2.133 -4.165 -5.145 1.00 61.51 C ATOM 225 NE ARG A 21 -2.536 -3.867 -6.529 1.00 55.11 N ATOM 226 CZ ARG A 21 -1.900 -3.143 -7.454 1.00 52.33 C ATOM 227 NH1 ARG A 21 -0.810 -2.438 -7.169 1.00 55.45 N ATOM 228 NH2 ARG A 21 -2.361 -3.121 -8.694 1.00 12.50 N ATOM 0 H ARG A 21 -2.398 -0.566 -3.143 1.00 32.13 H new ATOM 0 HA ARG A 21 -5.232 -1.326 -3.075 1.00 53.43 H new ATOM 0 HB2 ARG A 21 -4.493 -3.338 -4.269 1.00 3.25 H new ATOM 0 HB3 ARG A 21 -3.948 -1.885 -5.084 1.00 3.25 H new ATOM 0 HG2 ARG A 21 -1.688 -2.202 -4.400 1.00 43.50 H new ATOM 0 HG3 ARG A 21 -2.131 -3.356 -3.158 1.00 43.50 H new ATOM 0 HD2 ARG A 21 -1.074 -4.424 -5.134 1.00 61.51 H new ATOM 0 HD3 ARG A 21 -2.679 -5.043 -4.800 1.00 61.51 H new ATOM 0 HE ARG A 21 -3.426 -4.270 -6.823 1.00 55.11 H new ATOM 0 HH11 ARG A 21 -0.435 -2.439 -6.220 1.00 55.45 H new ATOM 0 HH12 ARG A 21 -0.348 -1.896 -7.899 1.00 55.45 H new ATOM 0 HH21 ARG A 21 -3.196 -3.654 -8.937 1.00 12.50 H new ATOM 0 HH22 ARG A 21 -1.882 -2.571 -9.407 1.00 12.50 H new ATOM 242 N CYS A 22 -3.636 -1.980 -0.559 1.00 1.41 N ATOM 243 CA CYS A 22 -3.565 -2.679 0.731 1.00 21.23 C ATOM 244 C CYS A 22 -4.882 -2.694 1.513 1.00 31.33 C ATOM 245 O CYS A 22 -5.079 -3.648 2.259 1.00 2.13 O ATOM 246 CB CYS A 22 -2.547 -2.123 1.761 1.00 1.10 C ATOM 247 SG CYS A 22 -0.720 -2.048 1.598 1.00 54.43 S ATOM 0 H CYS A 22 -3.193 -1.061 -0.544 1.00 1.41 H new ATOM 0 HA CYS A 22 -3.264 -3.665 0.377 1.00 21.23 H new ATOM 0 HB2 CYS A 22 -2.861 -1.096 1.948 1.00 1.10 H new ATOM 0 HB3 CYS A 22 -2.730 -2.684 2.677 1.00 1.10 H new ATOM 0 HG CYS A 22 -0.405 -1.302 0.581 1.00 54.43 H new ATOM 252 N THR A 23 -5.730 -1.662 1.456 1.00 51.11 N ATOM 253 CA THR A 23 -6.968 -1.689 2.239 1.00 20.22 C ATOM 254 C THR A 23 -7.915 -2.772 1.698 1.00 73.35 C ATOM 255 O THR A 23 -7.902 -3.082 0.502 1.00 45.41 O ATOM 256 CB THR A 23 -7.572 -0.269 2.349 1.00 64.43 C ATOM 257 OG1 THR A 23 -8.693 -0.259 3.214 1.00 64.25 O ATOM 258 CG2 THR A 23 -7.972 0.350 1.010 1.00 65.32 C ATOM 0 H THR A 23 -5.589 -0.822 0.894 1.00 51.11 H new ATOM 0 HA THR A 23 -6.764 -1.982 3.269 1.00 20.22 H new ATOM 0 HB THR A 23 -6.768 0.344 2.757 1.00 64.43 H new ATOM 0 HG1 THR A 23 -9.056 0.650 3.268 1.00 64.25 H new ATOM 0 HG21 THR A 23 -8.386 1.344 1.178 1.00 65.32 H new ATOM 0 HG22 THR A 23 -7.095 0.426 0.368 1.00 65.32 H new ATOM 0 HG23 THR A 23 -8.721 -0.278 0.528 1.00 65.32 H new