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 28:sc= 0.0051 USER MOD Set 1.2: A 7 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 9 CYS SG : rot 180:sc= 0.107 USER MOD Set 1.4: A 13 CYS SG : rot 69:sc= -0.451 USER MOD Set 1.5: A 19 CYS SG : rot -129:sc= -4.63! USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0157 (180deg=-0.226) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00304 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.386 -5.303 -4.061 1.00 42.14 N ATOM 18 CA CYS A 3 -1.360 -4.862 -2.709 1.00 13.21 C ATOM 19 C CYS A 3 -2.721 -4.308 -2.243 1.00 24.33 C ATOM 20 O CYS A 3 -3.613 -4.034 -3.056 1.00 23.44 O ATOM 21 CB CYS A 3 -0.296 -3.795 -2.602 1.00 1.43 C ATOM 22 SG CYS A 3 1.287 -4.281 -3.279 1.00 31.30 S ATOM 0 HA CYS A 3 -1.139 -5.710 -2.061 1.00 13.21 H new ATOM 0 HB2 CYS A 3 -0.641 -2.899 -3.117 1.00 1.43 H new ATOM 0 HB3 CYS A 3 -0.166 -3.529 -1.553 1.00 1.43 H new ATOM 0 HG CYS A 3 1.106 -5.167 -4.213 1.00 31.30 H new ATOM 27 N ASP A 4 -2.831 -4.131 -0.936 1.00 13.55 N ATOM 28 CA ASP A 4 -4.001 -3.616 -0.234 1.00 23.44 C ATOM 29 C ASP A 4 -3.518 -3.351 1.194 1.00 75.23 C ATOM 30 O ASP A 4 -2.310 -3.535 1.470 1.00 72.42 O ATOM 31 CB ASP A 4 -5.134 -4.680 -0.225 1.00 50.11 C ATOM 32 CG ASP A 4 -6.416 -4.228 0.449 1.00 4.32 C ATOM 33 OD1 ASP A 4 -7.186 -3.461 -0.142 1.00 54.11 O ATOM 34 OD2 ASP A 4 -6.633 -4.595 1.615 1.00 40.22 O ATOM 0 H ASP A 4 -2.066 -4.354 -0.300 1.00 13.55 H new ATOM 0 HA ASP A 4 -4.404 -2.721 -0.708 1.00 23.44 H new ATOM 0 HB2 ASP A 4 -5.359 -4.962 -1.254 1.00 50.11 H new ATOM 0 HB3 ASP A 4 -4.770 -5.576 0.278 1.00 50.11 H new ATOM 39 N ASP A 5 -4.408 -3.000 2.093 1.00 63.01 N ATOM 40 CA ASP A 5 -4.062 -2.777 3.507 1.00 0.14 C ATOM 41 C ASP A 5 -3.756 -4.118 4.120 1.00 23.52 C ATOM 42 O ASP A 5 -2.967 -4.247 5.053 1.00 13.41 O ATOM 43 CB ASP A 5 -5.213 -2.107 4.266 1.00 35.40 C ATOM 44 CG ASP A 5 -4.917 -1.927 5.748 1.00 20.32 C ATOM 45 OD1 ASP A 5 -4.277 -0.921 6.131 1.00 61.14 O ATOM 46 OD2 ASP A 5 -5.321 -2.790 6.557 1.00 51.30 O ATOM 0 H ASP A 5 -5.395 -2.857 1.881 1.00 63.01 H new ATOM 0 HA ASP A 5 -3.201 -2.112 3.571 1.00 0.14 H new ATOM 0 HB2 ASP A 5 -5.418 -1.134 3.820 1.00 35.40 H new ATOM 0 HB3 ASP A 5 -6.116 -2.707 4.151 1.00 35.40 H new ATOM 51 N LYS A 6 -4.361 -5.137 3.529 1.00 31.11 N ATOM 52 CA LYS A 6 -4.114 -6.520 3.881 1.00 61.41 C ATOM 53 C LYS A 6 -2.685 -6.931 3.526 1.00 11.53 C ATOM 54 O LYS A 6 -2.203 -7.962 3.984 1.00 3.05 O ATOM 55 CB LYS A 6 -5.113 -7.421 3.164 1.00 64.24 C ATOM 56 CG LYS A 6 -6.556 -7.240 3.627 1.00 11.34 C ATOM 57 CD LYS A 6 -6.770 -7.748 5.055 1.00 24.01 C ATOM 58 CE LYS A 6 -6.617 -9.268 5.151 1.00 21.51 C ATOM 59 NZ LYS A 6 -7.617 -9.990 4.326 1.00 14.32 N ATOM 0 H LYS A 6 -5.046 -5.021 2.782 1.00 31.11 H new ATOM 0 HA LYS A 6 -4.238 -6.628 4.958 1.00 61.41 H new ATOM 0 HB2 LYS A 6 -5.059 -7.226 2.093 1.00 64.24 H new ATOM 0 HB3 LYS A 6 -4.822 -8.461 3.314 1.00 64.24 H new ATOM 0 HG2 LYS A 6 -6.824 -6.185 3.574 1.00 11.34 H new ATOM 0 HG3 LYS A 6 -7.223 -7.772 2.949 1.00 11.34 H new ATOM 0 HD2 LYS A 6 -6.053 -7.269 5.722 1.00 24.01 H new ATOM 0 HD3 LYS A 6 -7.765 -7.461 5.397 1.00 24.01 H new ATOM 0 HE2 LYS A 6 -5.614 -9.550 4.831 1.00 21.51 H new ATOM 0 HE3 LYS A 6 -6.718 -9.576 6.192 1.00 21.51 H new ATOM 0 HZ1 LYS A 6 -7.634 -10.993 4.600 1.00 14.32 H new ATOM 0 HZ2 LYS A 6 -8.558 -9.574 4.478 1.00 14.32 H new ATOM 0 HZ3 LYS A 6 -7.361 -9.909 3.321 1.00 14.32 H new ATOM 73 N CYS A 7 -2.018 -6.126 2.711 1.00 63.15 N ATOM 74 CA CYS A 7 -0.655 -6.414 2.334 1.00 33.23 C ATOM 75 C CYS A 7 0.287 -5.799 3.352 1.00 11.35 C ATOM 76 O CYS A 7 1.374 -6.311 3.607 1.00 20.42 O ATOM 77 CB CYS A 7 -0.323 -5.869 0.931 1.00 53.43 C ATOM 78 SG CYS A 7 1.100 -6.672 0.225 1.00 61.04 S ATOM 0 H CYS A 7 -2.402 -5.274 2.303 1.00 63.15 H new ATOM 0 HA CYS A 7 -0.533 -7.497 2.309 1.00 33.23 H new ATOM 0 HB2 CYS A 7 -1.182 -6.010 0.275 1.00 53.43 H new ATOM 0 HB3 CYS A 7 -0.141 -4.796 0.992 1.00 53.43 H new ATOM 0 HG CYS A 7 1.336 -6.179 -0.955 1.00 61.04 H new ATOM 83 N GLY A 8 -0.138 -4.694 3.926 1.00 63.25 N ATOM 84 CA GLY A 8 0.696 -3.975 4.860 1.00 22.44 C ATOM 85 C GLY A 8 1.415 -2.846 4.160 1.00 42.11 C ATOM 86 O GLY A 8 2.243 -2.154 4.737 1.00 73.05 O ATOM 0 H GLY A 8 -1.054 -4.276 3.762 1.00 63.25 H new ATOM 0 HA2 GLY A 8 0.086 -3.579 5.672 1.00 22.44 H new ATOM 0 HA3 GLY A 8 1.421 -4.654 5.308 1.00 22.44 H new ATOM 90 N CYS A 9 1.099 -2.686 2.895 1.00 4.22 N ATOM 91 CA CYS A 9 1.659 -1.648 2.083 1.00 4.44 C ATOM 92 C CYS A 9 0.816 -0.395 2.196 1.00 24.21 C ATOM 93 O CYS A 9 -0.253 -0.418 2.801 1.00 0.14 O ATOM 94 CB CYS A 9 1.707 -2.083 0.630 1.00 74.33 C ATOM 95 SG CYS A 9 3.215 -2.883 0.068 1.00 71.30 S ATOM 0 H CYS A 9 0.437 -3.285 2.402 1.00 4.22 H new ATOM 0 HA CYS A 9 2.671 -1.444 2.432 1.00 4.44 H new ATOM 0 HB2 CYS A 9 0.875 -2.765 0.453 1.00 74.33 H new ATOM 0 HB3 CYS A 9 1.537 -1.205 0.007 1.00 74.33 H new ATOM 0 HG CYS A 9 3.099 -3.195 -1.189 1.00 71.30 H new ATOM 100 N ALA A 10 1.289 0.671 1.587 1.00 11.11 N ATOM 101 CA ALA A 10 0.565 1.935 1.545 1.00 22.30 C ATOM 102 C ALA A 10 -0.714 1.748 0.736 1.00 40.23 C ATOM 103 O ALA A 10 -0.765 0.868 -0.112 1.00 64.22 O ATOM 104 CB ALA A 10 1.444 2.985 0.904 1.00 15.45 C ATOM 0 H ALA A 10 2.187 0.691 1.105 1.00 11.11 H new ATOM 0 HA ALA A 10 0.304 2.257 2.553 1.00 22.30 H new ATOM 0 HB1 ALA A 10 0.910 3.934 0.868 1.00 15.45 H new ATOM 0 HB2 ALA A 10 2.356 3.103 1.490 1.00 15.45 H new ATOM 0 HB3 ALA A 10 1.701 2.675 -0.109 1.00 15.45 H new ATOM 110 N VAL A 11 -1.737 2.525 0.994 1.00 1.34 N ATOM 111 CA VAL A 11 -3.002 2.359 0.277 1.00 74.01 C ATOM 112 C VAL A 11 -3.530 3.729 -0.173 1.00 70.02 C ATOM 113 O VAL A 11 -3.953 4.529 0.665 1.00 52.33 O ATOM 114 CB VAL A 11 -4.098 1.669 1.156 1.00 33.12 C ATOM 115 CG1 VAL A 11 -5.341 1.356 0.334 1.00 51.25 C ATOM 116 CG2 VAL A 11 -3.576 0.408 1.821 1.00 31.13 C ATOM 0 H VAL A 11 -1.732 3.275 1.686 1.00 1.34 H new ATOM 0 HA VAL A 11 -2.799 1.719 -0.582 1.00 74.01 H new ATOM 0 HB VAL A 11 -4.368 2.374 1.942 1.00 33.12 H new ATOM 0 HG11 VAL A 11 -6.086 0.877 0.969 1.00 51.25 H new ATOM 0 HG12 VAL A 11 -5.751 2.281 -0.072 1.00 51.25 H new ATOM 0 HG13 VAL A 11 -5.077 0.686 -0.484 1.00 51.25 H new ATOM 0 HG21 VAL A 11 -4.367 -0.041 2.422 1.00 31.13 H new ATOM 0 HG22 VAL A 11 -3.255 -0.300 1.057 1.00 31.13 H new ATOM 0 HG23 VAL A 11 -2.731 0.658 2.462 1.00 31.13 H new ATOM 126 N PRO A 12 -3.520 4.035 -1.484 1.00 44.21 N ATOM 127 CA PRO A 12 -3.029 3.131 -2.538 1.00 65.45 C ATOM 128 C PRO A 12 -1.512 3.031 -2.519 1.00 31.54 C ATOM 129 O PRO A 12 -0.819 3.977 -2.113 1.00 71.41 O ATOM 130 CB PRO A 12 -3.497 3.811 -3.832 1.00 32.14 C ATOM 131 CG PRO A 12 -3.579 5.254 -3.487 1.00 42.14 C ATOM 132 CD PRO A 12 -3.994 5.314 -2.043 1.00 50.44 C ATOM 0 HA PRO A 12 -3.398 2.112 -2.420 1.00 65.45 H new ATOM 0 HB2 PRO A 12 -2.795 3.637 -4.648 1.00 32.14 H new ATOM 0 HB3 PRO A 12 -4.464 3.425 -4.156 1.00 32.14 H new ATOM 0 HG2 PRO A 12 -2.618 5.746 -3.637 1.00 42.14 H new ATOM 0 HG3 PRO A 12 -4.302 5.766 -4.122 1.00 42.14 H new ATOM 0 HD2 PRO A 12 -3.542 6.165 -1.533 1.00 50.44 H new ATOM 0 HD3 PRO A 12 -5.074 5.418 -1.942 1.00 50.44 H new ATOM 140 N CYS A 13 -0.999 1.901 -2.913 1.00 13.23 N ATOM 141 CA CYS A 13 0.411 1.702 -2.913 1.00 42.32 C ATOM 142 C CYS A 13 1.022 2.325 -4.180 1.00 15.31 C ATOM 143 O CYS A 13 0.537 2.090 -5.282 1.00 42.23 O ATOM 144 CB CYS A 13 0.748 0.207 -2.758 1.00 24.11 C ATOM 145 SG CYS A 13 2.488 -0.100 -2.601 1.00 20.50 S ATOM 0 H CYS A 13 -1.544 1.103 -3.239 1.00 13.23 H new ATOM 0 HA CYS A 13 0.855 2.207 -2.055 1.00 42.32 H new ATOM 0 HB2 CYS A 13 0.235 -0.186 -1.880 1.00 24.11 H new ATOM 0 HB3 CYS A 13 0.365 -0.337 -3.621 1.00 24.11 H new ATOM 0 HG CYS A 13 2.910 0.366 -1.463 1.00 20.50 H new ATOM 150 N PRO A 14 2.062 3.172 -4.025 1.00 54.31 N ATOM 151 CA PRO A 14 2.671 3.908 -5.144 1.00 41.32 C ATOM 152 C PRO A 14 3.797 3.143 -5.880 1.00 3.44 C ATOM 153 O PRO A 14 4.383 3.651 -6.847 1.00 52.30 O ATOM 154 CB PRO A 14 3.227 5.139 -4.447 1.00 53.21 C ATOM 155 CG PRO A 14 3.618 4.660 -3.084 1.00 3.44 C ATOM 156 CD PRO A 14 2.694 3.523 -2.736 1.00 13.44 C ATOM 0 HA PRO A 14 1.948 4.105 -5.935 1.00 41.32 H new ATOM 0 HB2 PRO A 14 4.084 5.545 -4.985 1.00 53.21 H new ATOM 0 HB3 PRO A 14 2.481 5.932 -4.389 1.00 53.21 H new ATOM 0 HG2 PRO A 14 4.657 4.330 -3.074 1.00 3.44 H new ATOM 0 HG3 PRO A 14 3.532 5.464 -2.353 1.00 3.44 H new ATOM 0 HD2 PRO A 14 3.240 2.679 -2.316 1.00 13.44 H new ATOM 0 HD3 PRO A 14 1.952 3.823 -1.996 1.00 13.44 H new ATOM 164 N GLY A 15 4.120 1.962 -5.410 1.00 3.53 N ATOM 165 CA GLY A 15 5.132 1.140 -6.069 1.00 5.30 C ATOM 166 C GLY A 15 6.572 1.440 -5.653 1.00 60.41 C ATOM 167 O GLY A 15 7.440 0.566 -5.746 1.00 34.01 O ATOM 0 H GLY A 15 3.705 1.542 -4.579 1.00 3.53 H new ATOM 0 HA2 GLY A 15 4.920 0.091 -5.861 1.00 5.30 H new ATOM 0 HA3 GLY A 15 5.044 1.276 -7.147 1.00 5.30 H new ATOM 171 N GLY A 16 6.840 2.652 -5.218 1.00 34.33 N ATOM 172 CA GLY A 16 8.185 3.003 -4.823 1.00 41.03 C ATOM 173 C GLY A 16 8.403 2.819 -3.347 1.00 4.55 C ATOM 174 O GLY A 16 8.326 1.693 -2.848 1.00 25.12 O ATOM 0 H GLY A 16 6.154 3.402 -5.130 1.00 34.33 H new ATOM 0 HA2 GLY A 16 8.897 2.389 -5.374 1.00 41.03 H new ATOM 0 HA3 GLY A 16 8.383 4.040 -5.093 1.00 41.03 H new ATOM 178 N THR A 17 8.614 3.923 -2.648 1.00 25.42 N ATOM 179 CA THR A 17 8.880 3.927 -1.213 1.00 42.02 C ATOM 180 C THR A 17 7.740 3.259 -0.435 1.00 55.44 C ATOM 181 O THR A 17 7.966 2.516 0.519 1.00 64.25 O ATOM 182 CB THR A 17 9.043 5.378 -0.726 1.00 73.13 C ATOM 183 OG1 THR A 17 9.981 6.049 -1.578 1.00 64.54 O ATOM 184 CG2 THR A 17 9.549 5.430 0.712 1.00 75.13 C ATOM 0 H THR A 17 8.606 4.854 -3.064 1.00 25.42 H new ATOM 0 HA THR A 17 9.796 3.364 -1.035 1.00 42.02 H new ATOM 0 HB THR A 17 8.069 5.866 -0.762 1.00 73.13 H new ATOM 0 HG1 THR A 17 10.091 6.975 -1.278 1.00 64.54 H new ATOM 0 HG21 THR A 17 9.653 6.469 1.024 1.00 75.13 H new ATOM 0 HG22 THR A 17 8.839 4.924 1.366 1.00 75.13 H new ATOM 0 HG23 THR A 17 10.517 4.934 0.775 1.00 75.13 H new ATOM 192 N GLY A 18 6.516 3.487 -0.886 1.00 72.20 N ATOM 193 CA GLY A 18 5.363 2.925 -0.223 1.00 31.03 C ATOM 194 C GLY A 18 5.174 1.448 -0.514 1.00 42.15 C ATOM 195 O GLY A 18 4.246 0.795 0.024 1.00 65.02 O ATOM 0 H GLY A 18 6.302 4.056 -1.705 1.00 72.20 H new ATOM 0 HA2 GLY A 18 5.464 3.068 0.853 1.00 31.03 H new ATOM 0 HA3 GLY A 18 4.471 3.468 -0.534 1.00 31.03 H new ATOM 199 N CYS A 19 6.018 0.882 -1.351 1.00 72.42 N ATOM 200 CA CYS A 19 5.873 -0.484 -1.631 1.00 34.32 C ATOM 201 C CYS A 19 6.764 -1.306 -0.751 1.00 13.15 C ATOM 202 O CYS A 19 7.944 -1.508 -1.033 1.00 50.12 O ATOM 203 CB CYS A 19 6.109 -0.871 -3.079 1.00 20.23 C ATOM 204 SG CYS A 19 5.560 -2.563 -3.377 1.00 35.31 S ATOM 0 H CYS A 19 6.787 1.354 -1.827 1.00 72.42 H new ATOM 0 HA CYS A 19 4.823 -0.694 -1.425 1.00 34.32 H new ATOM 0 HB2 CYS A 19 5.573 -0.187 -3.737 1.00 20.23 H new ATOM 0 HB3 CYS A 19 7.168 -0.778 -3.319 1.00 20.23 H new ATOM 0 HG CYS A 19 6.510 -3.231 -3.961 1.00 35.31 H new ATOM 209 N ARG A 20 6.196 -1.793 0.306 1.00 63.54 N ATOM 210 CA ARG A 20 6.860 -2.714 1.198 1.00 42.51 C ATOM 211 C ARG A 20 6.818 -4.129 0.571 1.00 60.21 C ATOM 212 O ARG A 20 6.224 -5.046 1.085 1.00 54.21 O ATOM 213 CB ARG A 20 6.175 -2.664 2.559 1.00 24.43 C ATOM 214 CG ARG A 20 6.202 -1.275 3.194 1.00 3.35 C ATOM 215 CD ARG A 20 5.303 -1.209 4.405 1.00 74.14 C ATOM 216 NE ARG A 20 5.320 0.106 5.051 1.00 12.45 N ATOM 217 CZ ARG A 20 4.539 0.447 6.084 1.00 10.13 C ATOM 218 NH1 ARG A 20 3.538 -0.347 6.456 1.00 75.40 N ATOM 219 NH2 ARG A 20 4.708 1.612 6.686 1.00 42.13 N ATOM 0 H ARG A 20 5.242 -1.564 0.586 1.00 63.54 H new ATOM 0 HA ARG A 20 7.906 -2.442 1.343 1.00 42.51 H new ATOM 0 HB2 ARG A 20 5.140 -2.987 2.450 1.00 24.43 H new ATOM 0 HB3 ARG A 20 6.661 -3.373 3.230 1.00 24.43 H new ATOM 0 HG2 ARG A 20 7.223 -1.024 3.482 1.00 3.35 H new ATOM 0 HG3 ARG A 20 5.885 -0.532 2.462 1.00 3.35 H new ATOM 0 HD2 ARG A 20 4.282 -1.450 4.108 1.00 74.14 H new ATOM 0 HD3 ARG A 20 5.613 -1.967 5.124 1.00 74.14 H new ATOM 0 HE ARG A 20 5.968 0.806 4.691 1.00 12.45 H new ATOM 0 HH11 ARG A 20 3.364 -1.218 5.954 1.00 75.40 H new ATOM 0 HH12 ARG A 20 2.945 -0.085 7.243 1.00 75.40 H new ATOM 0 HH21 ARG A 20 5.434 2.252 6.364 1.00 42.13 H new ATOM 0 HH22 ARG A 20 4.113 1.871 7.473 1.00 42.13 H new ATOM 233 N CYS A 21 7.357 -4.193 -0.620 1.00 73.42 N ATOM 234 CA CYS A 21 7.532 -5.389 -1.436 1.00 55.24 C ATOM 235 C CYS A 21 8.820 -5.241 -2.198 1.00 51.04 C ATOM 236 O CYS A 21 9.535 -6.210 -2.421 1.00 2.42 O ATOM 237 CB CYS A 21 6.393 -5.611 -2.435 1.00 11.15 C ATOM 238 SG CYS A 21 4.965 -6.572 -1.829 1.00 65.42 S ATOM 0 H CYS A 21 7.713 -3.358 -1.086 1.00 73.42 H new ATOM 0 HA CYS A 21 7.540 -6.250 -0.768 1.00 55.24 H new ATOM 0 HB2 CYS A 21 6.034 -4.637 -2.767 1.00 11.15 H new ATOM 0 HB3 CYS A 21 6.799 -6.117 -3.311 1.00 11.15 H new ATOM 0 HG CYS A 21 4.081 -6.679 -2.776 1.00 65.42 H new