USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=7 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 160:sc= 0 USER MOD Set 1.2: A 7 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 9 CYS SG : rot 35:sc= -0.0182 USER MOD Set 1.4: A 13 CYS SG : rot 71:sc= -1.18 USER MOD Set 1.5: A 19 CYS SG : rot -130:sc= -3.75! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0141 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.874 -3.500 -4.610 1.00 51.32 N ATOM 18 CA CYS A 3 -1.583 -3.978 -3.311 1.00 4.41 C ATOM 19 C CYS A 3 -2.676 -3.526 -2.350 1.00 71.45 C ATOM 20 O CYS A 3 -3.324 -2.510 -2.583 1.00 2.42 O ATOM 21 CB CYS A 3 -0.253 -3.438 -2.872 1.00 21.45 C ATOM 22 SG CYS A 3 1.205 -4.045 -3.756 1.00 25.25 S ATOM 0 HA CYS A 3 -1.543 -5.067 -3.316 1.00 4.41 H new ATOM 0 HB2 CYS A 3 -0.279 -2.352 -2.965 1.00 21.45 H new ATOM 0 HB3 CYS A 3 -0.127 -3.664 -1.813 1.00 21.45 H new ATOM 0 HG CYS A 3 2.192 -3.217 -3.585 1.00 25.25 H new ATOM 27 N ASP A 4 -2.846 -4.251 -1.277 1.00 45.25 N ATOM 28 CA ASP A 4 -3.906 -3.968 -0.325 1.00 42.11 C ATOM 29 C ASP A 4 -3.286 -3.725 1.059 1.00 3.44 C ATOM 30 O ASP A 4 -2.046 -3.717 1.190 1.00 21.13 O ATOM 31 CB ASP A 4 -4.857 -5.165 -0.303 1.00 22.34 C ATOM 32 CG ASP A 4 -6.160 -4.897 0.372 1.00 42.41 C ATOM 33 OD1 ASP A 4 -7.108 -4.424 -0.297 1.00 42.41 O ATOM 34 OD2 ASP A 4 -6.272 -5.152 1.568 1.00 71.50 O ATOM 0 H ASP A 4 -2.262 -5.051 -1.032 1.00 45.25 H new ATOM 0 HA ASP A 4 -4.463 -3.075 -0.608 1.00 42.11 H new ATOM 0 HB2 ASP A 4 -5.050 -5.481 -1.328 1.00 22.34 H new ATOM 0 HB3 ASP A 4 -4.364 -5.997 0.200 1.00 22.34 H new ATOM 39 N ASP A 5 -4.116 -3.583 2.087 1.00 43.34 N ATOM 40 CA ASP A 5 -3.640 -3.275 3.447 1.00 24.01 C ATOM 41 C ASP A 5 -3.139 -4.533 4.088 1.00 14.41 C ATOM 42 O ASP A 5 -2.270 -4.514 4.965 1.00 23.44 O ATOM 43 CB ASP A 5 -4.725 -2.598 4.334 1.00 64.31 C ATOM 44 CG ASP A 5 -5.938 -3.466 4.656 1.00 71.01 C ATOM 45 OD1 ASP A 5 -5.902 -4.228 5.650 1.00 54.11 O ATOM 46 OD2 ASP A 5 -6.962 -3.358 3.945 1.00 0.03 O ATOM 0 H ASP A 5 -5.129 -3.675 2.011 1.00 43.34 H new ATOM 0 HA ASP A 5 -2.830 -2.550 3.359 1.00 24.01 H new ATOM 0 HB2 ASP A 5 -4.263 -2.287 5.271 1.00 64.31 H new ATOM 0 HB3 ASP A 5 -5.069 -1.694 3.832 1.00 64.31 H new ATOM 51 N LYS A 6 -3.637 -5.639 3.585 1.00 52.44 N ATOM 52 CA LYS A 6 -3.231 -6.957 4.033 1.00 11.03 C ATOM 53 C LYS A 6 -1.839 -7.266 3.479 1.00 30.24 C ATOM 54 O LYS A 6 -1.168 -8.205 3.907 1.00 45.43 O ATOM 55 CB LYS A 6 -4.229 -7.993 3.518 1.00 54.40 C ATOM 56 CG LYS A 6 -5.680 -7.678 3.856 1.00 13.31 C ATOM 57 CD LYS A 6 -5.958 -7.738 5.346 1.00 35.44 C ATOM 58 CE LYS A 6 -7.359 -7.238 5.646 1.00 51.35 C ATOM 59 NZ LYS A 6 -7.746 -7.478 7.047 1.00 41.34 N ATOM 0 H LYS A 6 -4.341 -5.652 2.847 1.00 52.44 H new ATOM 0 HA LYS A 6 -3.206 -6.988 5.122 1.00 11.03 H new ATOM 0 HB2 LYS A 6 -4.128 -8.073 2.436 1.00 54.40 H new ATOM 0 HB3 LYS A 6 -3.973 -8.967 3.935 1.00 54.40 H new ATOM 0 HG2 LYS A 6 -5.928 -6.684 3.484 1.00 13.31 H new ATOM 0 HG3 LYS A 6 -6.331 -8.384 3.340 1.00 13.31 H new ATOM 0 HD2 LYS A 6 -5.847 -8.762 5.702 1.00 35.44 H new ATOM 0 HD3 LYS A 6 -5.227 -7.133 5.883 1.00 35.44 H new ATOM 0 HE2 LYS A 6 -7.416 -6.171 5.433 1.00 51.35 H new ATOM 0 HE3 LYS A 6 -8.069 -7.733 4.984 1.00 51.35 H new ATOM 0 HZ1 LYS A 6 -8.710 -7.121 7.207 1.00 41.34 H new ATOM 0 HZ2 LYS A 6 -7.718 -8.499 7.245 1.00 41.34 H new ATOM 0 HZ3 LYS A 6 -7.084 -6.984 7.679 1.00 41.34 H new ATOM 73 N CYS A 7 -1.406 -6.441 2.542 1.00 2.41 N ATOM 74 CA CYS A 7 -0.135 -6.617 1.898 1.00 31.55 C ATOM 75 C CYS A 7 0.953 -5.949 2.725 1.00 21.41 C ATOM 76 O CYS A 7 2.129 -6.155 2.490 1.00 13.11 O ATOM 77 CB CYS A 7 -0.167 -5.991 0.503 1.00 32.41 C ATOM 78 SG CYS A 7 0.893 -6.801 -0.672 1.00 74.15 S ATOM 0 H CYS A 7 -1.933 -5.632 2.212 1.00 2.41 H new ATOM 0 HA CYS A 7 0.075 -7.683 1.810 1.00 31.55 H new ATOM 0 HB2 CYS A 7 -1.191 -6.012 0.129 1.00 32.41 H new ATOM 0 HB3 CYS A 7 0.124 -4.943 0.578 1.00 32.41 H new ATOM 0 HG CYS A 7 0.800 -6.205 -1.824 1.00 74.15 H new ATOM 83 N GLY A 8 0.551 -5.061 3.625 1.00 21.12 N ATOM 84 CA GLY A 8 1.522 -4.377 4.473 1.00 12.41 C ATOM 85 C GLY A 8 2.020 -3.144 3.780 1.00 2.54 C ATOM 86 O GLY A 8 2.789 -2.354 4.318 1.00 33.22 O ATOM 0 H GLY A 8 -0.422 -4.800 3.786 1.00 21.12 H new ATOM 0 HA2 GLY A 8 1.063 -4.110 5.425 1.00 12.41 H new ATOM 0 HA3 GLY A 8 2.356 -5.042 4.696 1.00 12.41 H new ATOM 90 N CYS A 9 1.555 -2.993 2.571 1.00 24.11 N ATOM 91 CA CYS A 9 1.874 -1.906 1.741 1.00 32.05 C ATOM 92 C CYS A 9 0.931 -0.769 1.986 1.00 11.04 C ATOM 93 O CYS A 9 -0.061 -0.920 2.699 1.00 62.34 O ATOM 94 CB CYS A 9 1.767 -2.342 0.302 1.00 24.12 C ATOM 95 SG CYS A 9 3.234 -3.106 -0.371 1.00 22.24 S ATOM 0 H CYS A 9 0.919 -3.661 2.136 1.00 24.11 H new ATOM 0 HA CYS A 9 2.889 -1.574 1.960 1.00 32.05 H new ATOM 0 HB2 CYS A 9 0.937 -3.043 0.212 1.00 24.12 H new ATOM 0 HB3 CYS A 9 1.517 -1.473 -0.307 1.00 24.12 H new ATOM 0 HG CYS A 9 3.829 -3.795 0.557 1.00 22.24 H new ATOM 100 N ALA A 10 1.239 0.341 1.385 1.00 44.01 N ATOM 101 CA ALA A 10 0.395 1.499 1.433 1.00 52.03 C ATOM 102 C ALA A 10 -0.846 1.225 0.606 1.00 45.14 C ATOM 103 O ALA A 10 -0.821 0.350 -0.290 1.00 11.24 O ATOM 104 CB ALA A 10 1.146 2.681 0.864 1.00 24.14 C ATOM 0 H ALA A 10 2.092 0.470 0.841 1.00 44.01 H new ATOM 0 HA ALA A 10 0.108 1.721 2.461 1.00 52.03 H new ATOM 0 HB1 ALA A 10 0.511 3.566 0.897 1.00 24.14 H new ATOM 0 HB2 ALA A 10 2.046 2.858 1.453 1.00 24.14 H new ATOM 0 HB3 ALA A 10 1.424 2.472 -0.169 1.00 24.14 H new ATOM 110 N VAL A 11 -1.913 1.913 0.909 1.00 62.24 N ATOM 111 CA VAL A 11 -3.162 1.776 0.194 1.00 43.11 C ATOM 112 C VAL A 11 -3.718 3.178 -0.068 1.00 22.24 C ATOM 113 O VAL A 11 -4.155 3.849 0.874 1.00 65.03 O ATOM 114 CB VAL A 11 -4.216 0.973 1.005 1.00 4.14 C ATOM 115 CG1 VAL A 11 -5.474 0.731 0.182 1.00 5.24 C ATOM 116 CG2 VAL A 11 -3.649 -0.339 1.511 1.00 64.41 C ATOM 0 H VAL A 11 -1.944 2.594 1.668 1.00 62.24 H new ATOM 0 HA VAL A 11 -2.967 1.235 -0.732 1.00 43.11 H new ATOM 0 HB VAL A 11 -4.485 1.576 1.872 1.00 4.14 H new ATOM 0 HG11 VAL A 11 -6.194 0.167 0.775 1.00 5.24 H new ATOM 0 HG12 VAL A 11 -5.911 1.688 -0.105 1.00 5.24 H new ATOM 0 HG13 VAL A 11 -5.219 0.165 -0.714 1.00 5.24 H new ATOM 0 HG21 VAL A 11 -4.415 -0.873 2.074 1.00 64.41 H new ATOM 0 HG22 VAL A 11 -3.329 -0.948 0.665 1.00 64.41 H new ATOM 0 HG23 VAL A 11 -2.795 -0.141 2.159 1.00 64.41 H new ATOM 126 N PRO A 12 -3.705 3.660 -1.318 1.00 54.43 N ATOM 127 CA PRO A 12 -3.198 2.918 -2.481 1.00 43.12 C ATOM 128 C PRO A 12 -1.680 2.817 -2.456 1.00 33.44 C ATOM 129 O PRO A 12 -0.992 3.686 -1.896 1.00 33.33 O ATOM 130 CB PRO A 12 -3.635 3.783 -3.666 1.00 23.34 C ATOM 131 CG PRO A 12 -3.740 5.157 -3.111 1.00 21.24 C ATOM 132 CD PRO A 12 -4.194 4.996 -1.694 1.00 4.10 C ATOM 0 HA PRO A 12 -3.572 1.895 -2.515 1.00 43.12 H new ATOM 0 HB2 PRO A 12 -2.909 3.738 -4.478 1.00 23.34 H new ATOM 0 HB3 PRO A 12 -4.589 3.446 -4.072 1.00 23.34 H new ATOM 0 HG2 PRO A 12 -2.780 5.671 -3.157 1.00 21.24 H new ATOM 0 HG3 PRO A 12 -4.450 5.755 -3.682 1.00 21.24 H new ATOM 0 HD2 PRO A 12 -3.777 5.770 -1.050 1.00 4.10 H new ATOM 0 HD3 PRO A 12 -5.279 5.063 -1.612 1.00 4.10 H new ATOM 140 N CYS A 13 -1.154 1.768 -3.017 1.00 53.54 N ATOM 141 CA CYS A 13 0.251 1.617 -3.043 1.00 31.23 C ATOM 142 C CYS A 13 0.794 2.386 -4.253 1.00 52.05 C ATOM 143 O CYS A 13 0.297 2.231 -5.381 1.00 41.34 O ATOM 144 CB CYS A 13 0.666 0.131 -3.008 1.00 41.21 C ATOM 145 SG CYS A 13 2.433 -0.106 -2.799 1.00 72.25 S ATOM 0 H CYS A 13 -1.682 1.014 -3.457 1.00 53.54 H new ATOM 0 HA CYS A 13 0.697 2.043 -2.144 1.00 31.23 H new ATOM 0 HB2 CYS A 13 0.140 -0.367 -2.193 1.00 41.21 H new ATOM 0 HB3 CYS A 13 0.349 -0.350 -3.933 1.00 41.21 H new ATOM 0 HG CYS A 13 2.774 0.220 -1.588 1.00 72.25 H new ATOM 150 N PRO A 14 1.783 3.260 -4.026 1.00 52.14 N ATOM 151 CA PRO A 14 2.287 4.167 -5.060 1.00 73.21 C ATOM 152 C PRO A 14 3.275 3.506 -6.017 1.00 53.41 C ATOM 153 O PRO A 14 3.446 3.948 -7.146 1.00 71.52 O ATOM 154 CB PRO A 14 2.976 5.251 -4.239 1.00 63.01 C ATOM 155 CG PRO A 14 3.476 4.541 -3.024 1.00 71.05 C ATOM 156 CD PRO A 14 2.488 3.444 -2.734 1.00 24.35 C ATOM 0 HA PRO A 14 1.490 4.527 -5.711 1.00 73.21 H new ATOM 0 HB2 PRO A 14 3.794 5.710 -4.795 1.00 63.01 H new ATOM 0 HB3 PRO A 14 2.283 6.049 -3.975 1.00 63.01 H new ATOM 0 HG2 PRO A 14 4.471 4.131 -3.196 1.00 71.05 H new ATOM 0 HG3 PRO A 14 3.555 5.226 -2.179 1.00 71.05 H new ATOM 0 HD2 PRO A 14 2.987 2.529 -2.416 1.00 24.35 H new ATOM 0 HD3 PRO A 14 1.799 3.725 -1.938 1.00 24.35 H new ATOM 164 N GLY A 15 3.913 2.460 -5.559 1.00 61.12 N ATOM 165 CA GLY A 15 4.873 1.774 -6.378 1.00 32.24 C ATOM 166 C GLY A 15 6.286 1.953 -5.887 1.00 41.25 C ATOM 167 O GLY A 15 7.078 1.027 -5.948 1.00 35.00 O ATOM 0 H GLY A 15 3.785 2.067 -4.626 1.00 61.12 H new ATOM 0 HA2 GLY A 15 4.632 0.711 -6.401 1.00 32.24 H new ATOM 0 HA3 GLY A 15 4.799 2.140 -7.402 1.00 32.24 H new ATOM 171 N GLY A 16 6.597 3.134 -5.384 1.00 50.33 N ATOM 172 CA GLY A 16 7.940 3.408 -4.900 1.00 3.42 C ATOM 173 C GLY A 16 8.185 2.908 -3.483 1.00 73.33 C ATOM 174 O GLY A 16 8.053 1.716 -3.206 1.00 34.22 O ATOM 0 H GLY A 16 5.945 3.914 -5.300 1.00 50.33 H new ATOM 0 HA2 GLY A 16 8.662 2.943 -5.571 1.00 3.42 H new ATOM 0 HA3 GLY A 16 8.118 4.483 -4.934 1.00 3.42 H new ATOM 178 N THR A 17 8.487 3.821 -2.579 1.00 51.14 N ATOM 179 CA THR A 17 8.801 3.498 -1.187 1.00 73.12 C ATOM 180 C THR A 17 7.604 2.903 -0.458 1.00 54.42 C ATOM 181 O THR A 17 7.748 2.162 0.524 1.00 65.44 O ATOM 182 CB THR A 17 9.275 4.748 -0.460 1.00 51.34 C ATOM 183 OG1 THR A 17 8.359 5.821 -0.735 1.00 0.11 O ATOM 184 CG2 THR A 17 10.660 5.129 -0.920 1.00 34.44 C ATOM 0 H THR A 17 8.523 4.819 -2.786 1.00 51.14 H new ATOM 0 HA THR A 17 9.593 2.749 -1.193 1.00 73.12 H new ATOM 0 HB THR A 17 9.309 4.552 0.612 1.00 51.34 H new ATOM 0 HG1 THR A 17 8.655 6.631 -0.269 1.00 0.11 H new ATOM 0 HG21 THR A 17 10.985 6.025 -0.391 1.00 34.44 H new ATOM 0 HG22 THR A 17 11.351 4.312 -0.710 1.00 34.44 H new ATOM 0 HG23 THR A 17 10.646 5.325 -1.992 1.00 34.44 H new ATOM 192 N GLY A 18 6.423 3.221 -0.948 1.00 51.02 N ATOM 193 CA GLY A 18 5.221 2.660 -0.399 1.00 23.15 C ATOM 194 C GLY A 18 5.066 1.206 -0.784 1.00 25.35 C ATOM 195 O GLY A 18 4.175 0.485 -0.269 1.00 40.12 O ATOM 0 H GLY A 18 6.277 3.865 -1.725 1.00 51.02 H new ATOM 0 HA2 GLY A 18 5.238 2.751 0.687 1.00 23.15 H new ATOM 0 HA3 GLY A 18 4.359 3.226 -0.753 1.00 23.15 H new ATOM 199 N CYS A 19 5.912 0.732 -1.685 1.00 54.34 N ATOM 200 CA CYS A 19 5.823 -0.610 -2.056 1.00 72.41 C ATOM 201 C CYS A 19 6.701 -1.461 -1.185 1.00 43.03 C ATOM 202 O CYS A 19 7.879 -1.656 -1.450 1.00 3.15 O ATOM 203 CB CYS A 19 6.126 -0.905 -3.516 1.00 73.13 C ATOM 204 SG CYS A 19 5.546 -2.553 -3.915 1.00 1.32 S ATOM 0 H CYS A 19 6.644 1.271 -2.147 1.00 54.34 H new ATOM 0 HA CYS A 19 4.771 -0.859 -1.914 1.00 72.41 H new ATOM 0 HB2 CYS A 19 5.639 -0.170 -4.157 1.00 73.13 H new ATOM 0 HB3 CYS A 19 7.198 -0.829 -3.700 1.00 73.13 H new ATOM 0 HG CYS A 19 6.494 -3.215 -4.509 1.00 1.32 H new ATOM 209 N ARG A 20 6.125 -1.960 -0.145 1.00 71.31 N ATOM 210 CA ARG A 20 6.780 -2.894 0.711 1.00 21.41 C ATOM 211 C ARG A 20 6.637 -4.291 0.094 1.00 30.30 C ATOM 212 O ARG A 20 5.810 -5.093 0.481 1.00 42.25 O ATOM 213 CB ARG A 20 6.210 -2.787 2.118 1.00 30.32 C ATOM 214 CG ARG A 20 6.389 -1.385 2.695 1.00 63.31 C ATOM 215 CD ARG A 20 5.589 -1.192 3.951 1.00 12.13 C ATOM 216 NE ARG A 20 5.707 0.168 4.481 1.00 50.20 N ATOM 217 CZ ARG A 20 4.832 0.727 5.328 1.00 45.45 C ATOM 218 NH1 ARG A 20 3.716 0.068 5.668 1.00 32.02 N ATOM 219 NH2 ARG A 20 5.057 1.953 5.796 1.00 51.50 N ATOM 0 H ARG A 20 5.173 -1.729 0.140 1.00 71.31 H new ATOM 0 HA ARG A 20 7.845 -2.681 0.801 1.00 21.41 H new ATOM 0 HB2 ARG A 20 5.150 -3.041 2.101 1.00 30.32 H new ATOM 0 HB3 ARG A 20 6.702 -3.513 2.766 1.00 30.32 H new ATOM 0 HG2 ARG A 20 7.444 -1.211 2.906 1.00 63.31 H new ATOM 0 HG3 ARG A 20 6.086 -0.646 1.954 1.00 63.31 H new ATOM 0 HD2 ARG A 20 4.541 -1.411 3.749 1.00 12.13 H new ATOM 0 HD3 ARG A 20 5.924 -1.904 4.705 1.00 12.13 H new ATOM 0 HE ARG A 20 6.508 0.726 4.186 1.00 50.20 H new ATOM 0 HH11 ARG A 20 3.533 -0.858 5.282 1.00 32.02 H new ATOM 0 HH12 ARG A 20 3.049 0.493 6.313 1.00 32.02 H new ATOM 0 HH21 ARG A 20 5.893 2.463 5.510 1.00 51.50 H new ATOM 0 HH22 ARG A 20 4.394 2.382 6.441 1.00 51.50 H new ATOM 233 N CYS A 21 7.281 -4.396 -1.029 1.00 3.12 N ATOM 234 CA CYS A 21 7.456 -5.598 -1.845 1.00 50.14 C ATOM 235 C CYS A 21 8.822 -5.478 -2.506 1.00 43.44 C ATOM 236 O CYS A 21 9.099 -6.094 -3.525 1.00 30.14 O ATOM 237 CB CYS A 21 6.367 -5.700 -2.947 1.00 53.13 C ATOM 238 SG CYS A 21 4.852 -6.645 -2.516 1.00 64.41 S ATOM 0 H CYS A 21 7.741 -3.587 -1.447 1.00 3.12 H new ATOM 0 HA CYS A 21 7.375 -6.487 -1.220 1.00 50.14 H new ATOM 0 HB2 CYS A 21 6.070 -4.690 -3.228 1.00 53.13 H new ATOM 0 HB3 CYS A 21 6.815 -6.158 -3.829 1.00 53.13 H new ATOM 0 HG CYS A 21 4.036 -6.642 -3.528 1.00 64.41 H new