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 -115:sc= 0.486 USER MOD Set 1.2: A 8 CYS SG : rot -48:sc= 1.22 USER MOD Set 1.3: A 10 CYS SG : rot -111:sc= 0.858 USER MOD Set 1.4: A 14 CYS SG : rot 21:sc= -0.171 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= 0.259 USER MOD Set 1.6: A 22 CYS SG : rot 68:sc= 0.28 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0484 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -5.032 3.437 -4.364 1.00 13.22 N ATOM 27 CA CYS A 4 -5.079 2.338 -3.430 1.00 64.55 C ATOM 28 C CYS A 4 -6.469 2.089 -2.895 1.00 31.31 C ATOM 29 O CYS A 4 -7.314 2.976 -2.863 1.00 10.44 O ATOM 30 CB CYS A 4 -4.195 2.696 -2.241 1.00 35.10 C ATOM 31 SG CYS A 4 -2.469 2.313 -2.527 1.00 54.33 S ATOM 0 HA CYS A 4 -4.747 1.442 -3.955 1.00 64.55 H new ATOM 0 HB2 CYS A 4 -4.296 3.759 -2.025 1.00 35.10 H new ATOM 0 HB3 CYS A 4 -4.542 2.157 -1.360 1.00 35.10 H new ATOM 0 HG CYS A 4 -2.089 1.380 -1.705 1.00 54.33 H new ATOM 36 N ASP A 5 -6.611 0.883 -2.358 1.00 74.43 N ATOM 37 CA ASP A 5 -7.793 0.325 -1.742 1.00 30.52 C ATOM 38 C ASP A 5 -7.268 -0.702 -0.743 1.00 53.24 C ATOM 39 O ASP A 5 -6.079 -1.058 -0.792 1.00 32.24 O ATOM 40 CB ASP A 5 -8.644 -0.410 -2.785 1.00 10.42 C ATOM 41 CG ASP A 5 -8.990 0.455 -3.986 1.00 71.43 C ATOM 42 OD1 ASP A 5 -9.993 1.197 -3.936 1.00 14.21 O ATOM 43 OD2 ASP A 5 -8.219 0.388 -4.980 1.00 13.04 O ATOM 0 H ASP A 5 -5.834 0.222 -2.345 1.00 74.43 H new ATOM 0 HA ASP A 5 -8.408 1.100 -1.285 1.00 30.52 H new ATOM 0 HB2 ASP A 5 -8.107 -1.296 -3.125 1.00 10.42 H new ATOM 0 HB3 ASP A 5 -9.565 -0.756 -2.316 1.00 10.42 H new ATOM 48 N ASP A 6 -8.135 -1.213 0.124 1.00 33.44 N ATOM 49 CA ASP A 6 -7.739 -2.214 1.113 1.00 14.13 C ATOM 50 C ASP A 6 -7.683 -3.613 0.487 1.00 62.32 C ATOM 51 O ASP A 6 -7.211 -4.569 1.097 1.00 72.33 O ATOM 52 CB ASP A 6 -8.696 -2.164 2.304 1.00 51.34 C ATOM 53 CG ASP A 6 -8.194 -3.015 3.465 1.00 14.21 C ATOM 54 OD1 ASP A 6 -7.100 -2.721 4.014 1.00 31.13 O ATOM 55 OD2 ASP A 6 -8.885 -3.989 3.821 1.00 70.01 O ATOM 0 H ASP A 6 -9.120 -0.951 0.163 1.00 33.44 H new ATOM 0 HA ASP A 6 -6.734 -1.987 1.470 1.00 14.13 H new ATOM 0 HB2 ASP A 6 -8.814 -1.132 2.633 1.00 51.34 H new ATOM 0 HB3 ASP A 6 -9.681 -2.514 1.995 1.00 51.34 H new ATOM 60 N LYS A 7 -8.170 -3.740 -0.754 1.00 4.24 N ATOM 61 CA LYS A 7 -8.215 -4.998 -1.503 1.00 74.02 C ATOM 62 C LYS A 7 -6.865 -5.266 -2.119 1.00 55.13 C ATOM 63 O LYS A 7 -6.497 -6.418 -2.324 1.00 20.31 O ATOM 64 CB LYS A 7 -9.388 -5.100 -2.499 1.00 53.42 C ATOM 65 CG LYS A 7 -9.468 -4.023 -3.592 1.00 20.40 C ATOM 66 CD LYS A 7 -10.666 -4.223 -4.537 1.00 14.21 C ATOM 67 CE LYS A 7 -10.611 -5.490 -5.414 1.00 1.14 C ATOM 68 NZ LYS A 7 -11.718 -6.440 -5.158 1.00 32.23 N ATOM 0 H LYS A 7 -8.552 -2.951 -1.276 1.00 4.24 H new ATOM 0 HA LYS A 7 -8.430 -5.799 -0.796 1.00 74.02 H new ATOM 0 HB2 LYS A 7 -9.336 -6.074 -2.986 1.00 53.42 H new ATOM 0 HB3 LYS A 7 -10.318 -5.077 -1.931 1.00 53.42 H new ATOM 0 HG2 LYS A 7 -9.540 -3.041 -3.124 1.00 20.40 H new ATOM 0 HG3 LYS A 7 -8.546 -4.032 -4.174 1.00 20.40 H new ATOM 0 HD2 LYS A 7 -11.577 -4.254 -3.940 1.00 14.21 H new ATOM 0 HD3 LYS A 7 -10.742 -3.353 -5.189 1.00 14.21 H new ATOM 0 HE2 LYS A 7 -10.632 -5.196 -6.463 1.00 1.14 H new ATOM 0 HE3 LYS A 7 -9.662 -5.998 -5.244 1.00 1.14 H new ATOM 0 HZ1 LYS A 7 -11.617 -7.266 -5.781 1.00 32.23 H new ATOM 0 HZ2 LYS A 7 -11.688 -6.749 -4.166 1.00 32.23 H new ATOM 0 HZ3 LYS A 7 -12.627 -5.972 -5.347 1.00 32.23 H new ATOM 82 N CYS A 8 -6.086 -4.202 -2.344 1.00 22.03 N ATOM 83 CA CYS A 8 -4.750 -4.358 -2.873 1.00 45.54 C ATOM 84 C CYS A 8 -3.821 -4.846 -1.745 1.00 52.23 C ATOM 85 O CYS A 8 -2.627 -5.007 -1.971 1.00 42.33 O ATOM 86 CB CYS A 8 -4.294 -3.082 -3.599 1.00 73.20 C ATOM 87 SG CYS A 8 -3.770 -1.583 -2.705 1.00 4.54 S ATOM 0 H CYS A 8 -6.365 -3.237 -2.166 1.00 22.03 H new ATOM 0 HA CYS A 8 -4.719 -5.126 -3.646 1.00 45.54 H new ATOM 0 HB2 CYS A 8 -3.462 -3.369 -4.242 1.00 73.20 H new ATOM 0 HB3 CYS A 8 -5.114 -2.785 -4.253 1.00 73.20 H new ATOM 0 HG CYS A 8 -4.645 -1.297 -1.788 1.00 4.54 H new ATOM 92 N GLY A 9 -4.347 -5.026 -0.527 1.00 22.34 N ATOM 93 CA GLY A 9 -3.625 -5.487 0.643 1.00 43.34 C ATOM 94 C GLY A 9 -2.982 -4.329 1.399 1.00 71.34 C ATOM 95 O GLY A 9 -2.036 -4.579 2.148 1.00 40.40 O ATOM 0 H GLY A 9 -5.331 -4.843 -0.332 1.00 22.34 H new ATOM 0 HA2 GLY A 9 -4.307 -6.020 1.305 1.00 43.34 H new ATOM 0 HA3 GLY A 9 -2.855 -6.196 0.340 1.00 43.34 H new ATOM 99 N CYS A 10 -3.365 -3.070 1.113 1.00 71.42 N ATOM 100 CA CYS A 10 -2.788 -1.926 1.810 1.00 10.45 C ATOM 101 C CYS A 10 -3.732 -1.452 2.902 1.00 61.22 C ATOM 102 O CYS A 10 -4.892 -1.227 2.587 1.00 21.14 O ATOM 103 CB CYS A 10 -2.703 -0.679 0.917 1.00 25.02 C ATOM 104 SG CYS A 10 -1.311 -0.368 -0.198 1.00 70.12 S ATOM 0 H CYS A 10 -4.064 -2.830 0.410 1.00 71.42 H new ATOM 0 HA CYS A 10 -1.813 -2.270 2.155 1.00 10.45 H new ATOM 0 HB2 CYS A 10 -3.602 -0.676 0.300 1.00 25.02 H new ATOM 0 HB3 CYS A 10 -2.769 0.183 1.580 1.00 25.02 H new ATOM 0 HG CYS A 10 -0.624 0.646 0.238 1.00 70.12 H new ATOM 109 N ALA A 11 -3.223 -1.169 4.103 1.00 30.12 N ATOM 110 CA ALA A 11 -4.057 -0.637 5.163 1.00 45.55 C ATOM 111 C ALA A 11 -4.483 0.749 4.672 1.00 54.43 C ATOM 112 O ALA A 11 -3.741 1.411 3.921 1.00 70.14 O ATOM 113 CB ALA A 11 -3.267 -0.515 6.469 1.00 12.11 C ATOM 0 H ALA A 11 -2.244 -1.301 4.357 1.00 30.12 H new ATOM 0 HA ALA A 11 -4.909 -1.285 5.371 1.00 45.55 H new ATOM 0 HB1 ALA A 11 -3.914 -0.114 7.249 1.00 12.11 H new ATOM 0 HB2 ALA A 11 -2.905 -1.498 6.768 1.00 12.11 H new ATOM 0 HB3 ALA A 11 -2.420 0.154 6.320 1.00 12.11 H new ATOM 119 N VAL A 12 -5.653 1.173 5.110 1.00 1.23 N ATOM 120 CA VAL A 12 -6.252 2.451 4.757 1.00 32.24 C ATOM 121 C VAL A 12 -6.725 3.221 6.007 1.00 14.30 C ATOM 122 O VAL A 12 -7.119 2.571 6.977 1.00 54.21 O ATOM 123 CB VAL A 12 -7.393 2.237 3.743 1.00 42.33 C ATOM 124 CG1 VAL A 12 -6.849 1.831 2.368 1.00 50.41 C ATOM 125 CG2 VAL A 12 -8.415 1.192 4.203 1.00 23.43 C ATOM 0 H VAL A 12 -6.233 0.621 5.742 1.00 1.23 H new ATOM 0 HA VAL A 12 -5.491 3.072 4.284 1.00 32.24 H new ATOM 0 HB VAL A 12 -7.902 3.198 3.670 1.00 42.33 H new ATOM 0 HG11 VAL A 12 -7.679 1.688 1.676 1.00 50.41 H new ATOM 0 HG12 VAL A 12 -6.193 2.615 1.990 1.00 50.41 H new ATOM 0 HG13 VAL A 12 -6.288 0.901 2.459 1.00 50.41 H new ATOM 0 HG21 VAL A 12 -9.193 1.086 3.447 1.00 23.43 H new ATOM 0 HG22 VAL A 12 -7.916 0.234 4.346 1.00 23.43 H new ATOM 0 HG23 VAL A 12 -8.864 1.512 5.143 1.00 23.43 H new ATOM 135 N PRO A 13 -6.710 4.570 6.017 1.00 74.53 N ATOM 136 CA PRO A 13 -6.260 5.442 4.934 1.00 70.40 C ATOM 137 C PRO A 13 -4.752 5.269 4.729 1.00 14.12 C ATOM 138 O PRO A 13 -3.968 5.208 5.686 1.00 2.51 O ATOM 139 CB PRO A 13 -6.636 6.864 5.352 1.00 33.20 C ATOM 140 CG PRO A 13 -6.679 6.799 6.874 1.00 64.25 C ATOM 141 CD PRO A 13 -7.153 5.370 7.146 1.00 44.44 C ATOM 0 HA PRO A 13 -6.727 5.203 3.979 1.00 70.40 H new ATOM 0 HB2 PRO A 13 -5.902 7.590 5.004 1.00 33.20 H new ATOM 0 HB3 PRO A 13 -7.599 7.161 4.937 1.00 33.20 H new ATOM 0 HG2 PRO A 13 -5.700 6.990 7.314 1.00 64.25 H new ATOM 0 HG3 PRO A 13 -7.364 7.537 7.290 1.00 64.25 H new ATOM 0 HD2 PRO A 13 -6.733 4.992 8.078 1.00 44.44 H new ATOM 0 HD3 PRO A 13 -8.238 5.333 7.247 1.00 44.44 H new ATOM 149 N CYS A 14 -4.335 5.107 3.477 1.00 34.22 N ATOM 150 CA CYS A 14 -2.930 4.901 3.165 1.00 21.15 C ATOM 151 C CYS A 14 -2.076 6.135 3.504 1.00 10.41 C ATOM 152 O CYS A 14 -2.584 7.253 3.462 1.00 2.21 O ATOM 153 CB CYS A 14 -2.809 4.560 1.682 1.00 25.11 C ATOM 154 SG CYS A 14 -2.634 2.825 1.276 1.00 71.23 S ATOM 0 H CYS A 14 -4.952 5.115 2.665 1.00 34.22 H new ATOM 0 HA CYS A 14 -2.552 4.081 3.776 1.00 21.15 H new ATOM 0 HB2 CYS A 14 -3.692 4.943 1.170 1.00 25.11 H new ATOM 0 HB3 CYS A 14 -1.949 5.094 1.278 1.00 25.11 H new ATOM 0 HG CYS A 14 -3.068 2.102 2.265 1.00 71.23 H new ATOM 159 N PRO A 15 -0.759 5.968 3.743 1.00 14.44 N ATOM 160 CA PRO A 15 0.139 7.084 4.053 1.00 71.22 C ATOM 161 C PRO A 15 0.368 7.984 2.827 1.00 32.41 C ATOM 162 O PRO A 15 0.706 9.157 2.971 1.00 45.34 O ATOM 163 CB PRO A 15 1.442 6.438 4.532 1.00 73.11 C ATOM 164 CG PRO A 15 1.440 5.074 3.853 1.00 65.40 C ATOM 165 CD PRO A 15 -0.041 4.702 3.824 1.00 1.43 C ATOM 0 HA PRO A 15 -0.285 7.739 4.815 1.00 71.22 H new ATOM 0 HB2 PRO A 15 2.312 7.028 4.242 1.00 73.11 H new ATOM 0 HB3 PRO A 15 1.467 6.345 5.618 1.00 73.11 H new ATOM 0 HG2 PRO A 15 1.863 5.123 2.850 1.00 65.40 H new ATOM 0 HG3 PRO A 15 2.028 4.345 4.411 1.00 65.40 H new ATOM 0 HD2 PRO A 15 -0.269 4.066 2.969 1.00 1.43 H new ATOM 0 HD3 PRO A 15 -0.324 4.147 4.718 1.00 1.43 H new ATOM 173 N GLY A 16 0.179 7.447 1.617 1.00 13.34 N ATOM 174 CA GLY A 16 0.330 8.150 0.345 1.00 62.15 C ATOM 175 C GLY A 16 1.696 7.922 -0.292 1.00 64.02 C ATOM 176 O GLY A 16 1.813 7.877 -1.514 1.00 74.03 O ATOM 0 H GLY A 16 -0.094 6.472 1.496 1.00 13.34 H new ATOM 0 HA2 GLY A 16 -0.448 7.819 -0.343 1.00 62.15 H new ATOM 0 HA3 GLY A 16 0.181 9.218 0.504 1.00 62.15 H new ATOM 180 N GLY A 17 2.705 7.661 0.529 1.00 63.44 N ATOM 181 CA GLY A 17 4.078 7.407 0.140 1.00 42.54 C ATOM 182 C GLY A 17 4.885 7.245 1.419 1.00 32.14 C ATOM 183 O GLY A 17 4.307 7.249 2.515 1.00 71.12 O ATOM 0 H GLY A 17 2.575 7.620 1.540 1.00 63.44 H new ATOM 0 HA2 GLY A 17 4.144 6.508 -0.473 1.00 42.54 H new ATOM 0 HA3 GLY A 17 4.467 8.231 -0.459 1.00 42.54 H new ATOM 187 N THR A 18 6.189 7.056 1.260 1.00 31.12 N ATOM 188 CA THR A 18 7.170 6.891 2.328 1.00 54.44 C ATOM 189 C THR A 18 6.673 5.967 3.453 1.00 54.54 C ATOM 190 O THR A 18 6.512 6.381 4.601 1.00 1.15 O ATOM 191 CB THR A 18 7.632 8.282 2.784 1.00 52.43 C ATOM 192 OG1 THR A 18 7.816 9.102 1.642 1.00 54.53 O ATOM 193 CG2 THR A 18 8.962 8.231 3.531 1.00 65.00 C ATOM 0 H THR A 18 6.614 7.011 0.334 1.00 31.12 H new ATOM 0 HA THR A 18 8.047 6.362 1.953 1.00 54.44 H new ATOM 0 HB THR A 18 6.867 8.676 3.453 1.00 52.43 H new ATOM 0 HG1 THR A 18 8.110 9.994 1.923 1.00 54.53 H new ATOM 0 HG21 THR A 18 9.248 9.238 3.834 1.00 65.00 H new ATOM 0 HG22 THR A 18 8.859 7.602 4.415 1.00 65.00 H new ATOM 0 HG23 THR A 18 9.730 7.816 2.878 1.00 65.00 H new ATOM 201 N GLY A 19 6.383 4.708 3.115 1.00 74.11 N ATOM 202 CA GLY A 19 5.919 3.709 4.068 1.00 14.14 C ATOM 203 C GLY A 19 4.797 2.823 3.542 1.00 21.23 C ATOM 204 O GLY A 19 4.530 1.783 4.152 1.00 42.44 O ATOM 0 H GLY A 19 6.466 4.355 2.162 1.00 74.11 H new ATOM 0 HA2 GLY A 19 6.760 3.079 4.356 1.00 14.14 H new ATOM 0 HA3 GLY A 19 5.576 4.215 4.970 1.00 14.14 H new ATOM 208 N CYS A 20 4.134 3.200 2.442 1.00 41.44 N ATOM 209 CA CYS A 20 3.053 2.422 1.851 1.00 40.42 C ATOM 210 C CYS A 20 3.466 0.945 1.676 1.00 73.42 C ATOM 211 O CYS A 20 4.601 0.676 1.300 1.00 74.42 O ATOM 212 CB CYS A 20 2.683 3.057 0.513 1.00 31.12 C ATOM 213 SG CYS A 20 1.454 2.095 -0.373 1.00 42.52 S ATOM 0 H CYS A 20 4.339 4.062 1.937 1.00 41.44 H new ATOM 0 HA CYS A 20 2.186 2.430 2.511 1.00 40.42 H new ATOM 0 HB2 CYS A 20 2.301 4.064 0.683 1.00 31.12 H new ATOM 0 HB3 CYS A 20 3.578 3.155 -0.101 1.00 31.12 H new ATOM 0 HG CYS A 20 1.175 2.680 -1.500 1.00 42.52 H new ATOM 218 N ARG A 21 2.554 -0.030 1.853 1.00 2.54 N ATOM 219 CA ARG A 21 2.924 -1.443 1.708 1.00 12.24 C ATOM 220 C ARG A 21 3.353 -1.773 0.273 1.00 30.01 C ATOM 221 O ARG A 21 4.213 -2.621 0.074 1.00 15.23 O ATOM 222 CB ARG A 21 1.765 -2.356 2.165 1.00 33.41 C ATOM 223 CG ARG A 21 1.434 -2.351 3.671 1.00 1.05 C ATOM 224 CD ARG A 21 2.391 -3.177 4.549 1.00 44.33 C ATOM 225 NE ARG A 21 2.212 -4.638 4.437 1.00 72.43 N ATOM 226 CZ ARG A 21 1.279 -5.399 5.036 1.00 41.02 C ATOM 227 NH1 ARG A 21 0.272 -4.855 5.718 1.00 1.24 N ATOM 228 NH2 ARG A 21 1.346 -6.724 4.959 1.00 62.35 N ATOM 0 H ARG A 21 1.576 0.133 2.092 1.00 2.54 H new ATOM 0 HA ARG A 21 3.784 -1.629 2.352 1.00 12.24 H new ATOM 0 HB2 ARG A 21 0.868 -2.067 1.618 1.00 33.41 H new ATOM 0 HB3 ARG A 21 2.001 -3.379 1.872 1.00 33.41 H new ATOM 0 HG2 ARG A 21 1.438 -1.320 4.025 1.00 1.05 H new ATOM 0 HG3 ARG A 21 0.421 -2.731 3.807 1.00 1.05 H new ATOM 0 HD2 ARG A 21 3.418 -2.927 4.281 1.00 44.33 H new ATOM 0 HD3 ARG A 21 2.253 -2.885 5.590 1.00 44.33 H new ATOM 0 HE ARG A 21 2.874 -5.128 3.835 1.00 72.43 H new ATOM 0 HH11 ARG A 21 0.197 -3.841 5.794 1.00 1.24 H new ATOM 0 HH12 ARG A 21 -0.424 -5.453 6.164 1.00 1.24 H new ATOM 0 HH21 ARG A 21 2.107 -7.167 4.444 1.00 62.35 H new ATOM 0 HH22 ARG A 21 0.636 -7.298 5.415 1.00 62.35 H new ATOM 242 N CYS A 22 2.793 -1.070 -0.724 1.00 52.12 N ATOM 243 CA CYS A 22 3.100 -1.302 -2.135 1.00 2.50 C ATOM 244 C CYS A 22 4.588 -1.186 -2.486 1.00 25.15 C ATOM 245 O CYS A 22 5.036 -1.875 -3.399 1.00 15.10 O ATOM 246 CB CYS A 22 2.317 -0.377 -3.088 1.00 55.44 C ATOM 247 SG CYS A 22 0.589 -0.795 -3.481 1.00 3.43 S ATOM 0 H CYS A 22 2.114 -0.325 -0.569 1.00 52.12 H new ATOM 0 HA CYS A 22 2.787 -2.336 -2.281 1.00 2.50 H new ATOM 0 HB2 CYS A 22 2.326 0.625 -2.659 1.00 55.44 H new ATOM 0 HB3 CYS A 22 2.868 -0.327 -4.027 1.00 55.44 H new ATOM 0 HG CYS A 22 -0.144 -0.658 -2.416 1.00 3.43 H new ATOM 252 N THR A 23 5.353 -0.321 -1.818 1.00 53.11 N ATOM 253 CA THR A 23 6.772 -0.138 -2.108 1.00 31.41 C ATOM 254 C THR A 23 7.667 -1.212 -1.466 1.00 21.30 C ATOM 255 O THR A 23 8.887 -1.158 -1.644 1.00 41.24 O ATOM 256 CB THR A 23 7.164 1.299 -1.714 1.00 65.51 C ATOM 257 OG1 THR A 23 6.609 1.662 -0.465 1.00 33.13 O ATOM 258 CG2 THR A 23 6.627 2.301 -2.739 1.00 73.24 C ATOM 0 H THR A 23 5.005 0.270 -1.063 1.00 53.11 H new ATOM 0 HA THR A 23 6.939 -0.272 -3.177 1.00 31.41 H new ATOM 0 HB THR A 23 8.253 1.322 -1.668 1.00 65.51 H new ATOM 0 HG1 THR A 23 6.877 2.578 -0.242 1.00 33.13 H new ATOM 0 HG21 THR A 23 6.913 3.311 -2.445 1.00 73.24 H new ATOM 0 HG22 THR A 23 7.045 2.077 -3.720 1.00 73.24 H new ATOM 0 HG23 THR A 23 5.540 2.230 -2.782 1.00 73.24 H new