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 180:sc= 0.0703 USER MOD Set 1.2: A 7 CYS SG : rot -163:sc= 0.0655 USER MOD Set 1.3: A 9 CYS SG : rot 180:sc= -0.0271 USER MOD Set 1.4: A 13 CYS SG : rot 142:sc= -1.34 USER MOD Set 1.5: A 19 CYS SG : rot 0:sc= -2.73! USER MOD Single : A 6 LYS NZ :NH3+ -158:sc= 1.12 (180deg=-0.2) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.032 USER MOD Single : A 21 CYS SG : rot 35:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.671 -4.775 -4.139 1.00 11.21 N ATOM 18 CA CYS A 3 -1.442 -4.411 -2.787 1.00 71.20 C ATOM 19 C CYS A 3 -2.645 -3.733 -2.142 1.00 1.01 C ATOM 20 O CYS A 3 -3.216 -2.799 -2.686 1.00 65.24 O ATOM 21 CB CYS A 3 -0.257 -3.495 -2.729 1.00 62.33 C ATOM 22 SG CYS A 3 1.258 -4.154 -3.452 1.00 10.44 S ATOM 0 HA CYS A 3 -1.259 -5.327 -2.225 1.00 71.20 H new ATOM 0 HB2 CYS A 3 -0.510 -2.566 -3.240 1.00 62.33 H new ATOM 0 HB3 CYS A 3 -0.063 -3.243 -1.686 1.00 62.33 H new ATOM 0 HG CYS A 3 2.209 -3.274 -3.345 1.00 10.44 H new ATOM 27 N ASP A 4 -2.973 -4.196 -0.975 1.00 32.00 N ATOM 28 CA ASP A 4 -4.059 -3.672 -0.179 1.00 10.42 C ATOM 29 C ASP A 4 -3.522 -3.476 1.234 1.00 21.11 C ATOM 30 O ASP A 4 -2.295 -3.602 1.447 1.00 43.22 O ATOM 31 CB ASP A 4 -5.278 -4.634 -0.181 1.00 42.44 C ATOM 32 CG ASP A 4 -5.060 -5.916 0.597 1.00 63.23 C ATOM 33 OD1 ASP A 4 -4.485 -6.883 0.046 1.00 64.52 O ATOM 34 OD2 ASP A 4 -5.454 -5.969 1.777 1.00 53.52 O ATOM 0 H ASP A 4 -2.483 -4.972 -0.530 1.00 32.00 H new ATOM 0 HA ASP A 4 -4.412 -2.728 -0.594 1.00 10.42 H new ATOM 0 HB2 ASP A 4 -6.139 -4.112 0.236 1.00 42.44 H new ATOM 0 HB3 ASP A 4 -5.526 -4.886 -1.212 1.00 42.44 H new ATOM 39 N ASP A 5 -4.392 -3.193 2.182 1.00 52.00 N ATOM 40 CA ASP A 5 -3.990 -2.914 3.570 1.00 70.22 C ATOM 41 C ASP A 5 -3.358 -4.125 4.219 1.00 71.32 C ATOM 42 O ASP A 5 -2.403 -4.007 4.986 1.00 12.45 O ATOM 43 CB ASP A 5 -5.174 -2.404 4.430 1.00 11.42 C ATOM 44 CG ASP A 5 -6.221 -3.458 4.748 1.00 4.20 C ATOM 45 OD1 ASP A 5 -7.102 -3.728 3.900 1.00 41.35 O ATOM 46 OD2 ASP A 5 -6.199 -4.014 5.865 1.00 32.42 O ATOM 0 H ASP A 5 -5.399 -3.147 2.025 1.00 52.00 H new ATOM 0 HA ASP A 5 -3.246 -2.119 3.521 1.00 70.22 H new ATOM 0 HB2 ASP A 5 -4.782 -2.006 5.366 1.00 11.42 H new ATOM 0 HB3 ASP A 5 -5.656 -1.577 3.908 1.00 11.42 H new ATOM 51 N LYS A 6 -3.819 -5.290 3.840 1.00 70.04 N ATOM 52 CA LYS A 6 -3.336 -6.519 4.412 1.00 71.32 C ATOM 53 C LYS A 6 -2.047 -6.957 3.761 1.00 15.13 C ATOM 54 O LYS A 6 -1.461 -7.976 4.122 1.00 21.24 O ATOM 55 CB LYS A 6 -4.407 -7.572 4.311 1.00 1.44 C ATOM 56 CG LYS A 6 -5.567 -7.206 5.190 1.00 63.33 C ATOM 57 CD LYS A 6 -6.772 -8.065 4.983 1.00 65.53 C ATOM 58 CE LYS A 6 -7.384 -7.896 3.592 1.00 72.44 C ATOM 59 NZ LYS A 6 -7.636 -6.473 3.250 1.00 21.14 N ATOM 0 H LYS A 6 -4.538 -5.412 3.127 1.00 70.04 H new ATOM 0 HA LYS A 6 -3.109 -6.359 5.466 1.00 71.32 H new ATOM 0 HB2 LYS A 6 -4.739 -7.668 3.277 1.00 1.44 H new ATOM 0 HB3 LYS A 6 -4.006 -8.541 4.608 1.00 1.44 H new ATOM 0 HG2 LYS A 6 -5.257 -7.275 6.233 1.00 63.33 H new ATOM 0 HG3 LYS A 6 -5.837 -6.166 5.006 1.00 63.33 H new ATOM 0 HD2 LYS A 6 -6.498 -9.110 5.131 1.00 65.53 H new ATOM 0 HD3 LYS A 6 -7.521 -7.822 5.737 1.00 65.53 H new ATOM 0 HE2 LYS A 6 -6.716 -8.332 2.849 1.00 72.44 H new ATOM 0 HE3 LYS A 6 -8.321 -8.450 3.541 1.00 72.44 H new ATOM 0 HZ1 LYS A 6 -8.361 -6.418 2.507 1.00 21.14 H new ATOM 0 HZ2 LYS A 6 -7.967 -5.966 4.096 1.00 21.14 H new ATOM 0 HZ3 LYS A 6 -6.756 -6.037 2.908 1.00 21.14 H new ATOM 73 N CYS A 7 -1.595 -6.167 2.805 1.00 33.41 N ATOM 74 CA CYS A 7 -0.350 -6.433 2.138 1.00 32.54 C ATOM 75 C CYS A 7 0.760 -5.772 2.934 1.00 20.32 C ATOM 76 O CYS A 7 1.941 -6.011 2.686 1.00 42.53 O ATOM 77 CB CYS A 7 -0.366 -5.849 0.723 1.00 42.43 C ATOM 78 SG CYS A 7 0.757 -6.654 -0.421 1.00 40.41 S ATOM 0 H CYS A 7 -2.081 -5.332 2.477 1.00 33.41 H new ATOM 0 HA CYS A 7 -0.194 -7.510 2.069 1.00 32.54 H new ATOM 0 HB2 CYS A 7 -1.379 -5.916 0.327 1.00 42.43 H new ATOM 0 HB3 CYS A 7 -0.114 -4.790 0.777 1.00 42.43 H new ATOM 0 HG CYS A 7 0.945 -5.889 -1.455 1.00 40.41 H new ATOM 83 N GLY A 8 0.374 -4.852 3.819 1.00 70.14 N ATOM 84 CA GLY A 8 1.342 -4.159 4.652 1.00 13.12 C ATOM 85 C GLY A 8 1.788 -2.908 3.964 1.00 21.01 C ATOM 86 O GLY A 8 2.521 -2.094 4.493 1.00 21.34 O ATOM 0 H GLY A 8 -0.596 -4.575 3.973 1.00 70.14 H new ATOM 0 HA2 GLY A 8 0.899 -3.917 5.618 1.00 13.12 H new ATOM 0 HA3 GLY A 8 2.198 -4.805 4.847 1.00 13.12 H new ATOM 90 N CYS A 9 1.311 -2.764 2.765 1.00 14.03 N ATOM 91 CA CYS A 9 1.624 -1.677 1.942 1.00 3.12 C ATOM 92 C CYS A 9 0.638 -0.557 2.145 1.00 20.23 C ATOM 93 O CYS A 9 -0.367 -0.718 2.842 1.00 64.23 O ATOM 94 CB CYS A 9 1.598 -2.143 0.510 1.00 30.12 C ATOM 95 SG CYS A 9 3.109 -2.937 -0.058 1.00 75.22 S ATOM 0 H CYS A 9 0.673 -3.433 2.335 1.00 14.03 H new ATOM 0 HA CYS A 9 2.615 -1.298 2.194 1.00 3.12 H new ATOM 0 HB2 CYS A 9 0.770 -2.841 0.386 1.00 30.12 H new ATOM 0 HB3 CYS A 9 1.392 -1.286 -0.132 1.00 30.12 H new ATOM 0 HG CYS A 9 2.970 -3.297 -1.299 1.00 75.22 H new ATOM 100 N ALA A 10 0.944 0.557 1.548 1.00 25.31 N ATOM 101 CA ALA A 10 0.066 1.697 1.547 1.00 75.01 C ATOM 102 C ALA A 10 -1.122 1.385 0.653 1.00 31.32 C ATOM 103 O ALA A 10 -1.038 0.476 -0.203 1.00 33.22 O ATOM 104 CB ALA A 10 0.814 2.901 1.031 1.00 35.44 C ATOM 0 H ALA A 10 1.818 0.704 1.042 1.00 25.31 H new ATOM 0 HA ALA A 10 -0.286 1.913 2.556 1.00 75.01 H new ATOM 0 HB1 ALA A 10 0.152 3.767 1.029 1.00 35.44 H new ATOM 0 HB2 ALA A 10 1.671 3.101 1.675 1.00 35.44 H new ATOM 0 HB3 ALA A 10 1.161 2.707 0.016 1.00 35.44 H new ATOM 110 N VAL A 11 -2.211 2.093 0.848 1.00 61.33 N ATOM 111 CA VAL A 11 -3.434 1.845 0.107 1.00 13.51 C ATOM 112 C VAL A 11 -4.038 3.183 -0.353 1.00 35.01 C ATOM 113 O VAL A 11 -4.566 3.938 0.477 1.00 71.42 O ATOM 114 CB VAL A 11 -4.490 1.116 0.985 1.00 34.23 C ATOM 115 CG1 VAL A 11 -5.666 0.643 0.145 1.00 33.14 C ATOM 116 CG2 VAL A 11 -3.877 -0.035 1.767 1.00 35.41 C ATOM 0 H VAL A 11 -2.278 2.856 1.522 1.00 61.33 H new ATOM 0 HA VAL A 11 -3.182 1.216 -0.747 1.00 13.51 H new ATOM 0 HB VAL A 11 -4.862 1.838 1.712 1.00 34.23 H new ATOM 0 HG11 VAL A 11 -6.389 0.137 0.784 1.00 33.14 H new ATOM 0 HG12 VAL A 11 -6.141 1.501 -0.332 1.00 33.14 H new ATOM 0 HG13 VAL A 11 -5.312 -0.048 -0.620 1.00 33.14 H new ATOM 0 HG21 VAL A 11 -4.648 -0.518 2.368 1.00 35.41 H new ATOM 0 HG22 VAL A 11 -3.450 -0.760 1.073 1.00 35.41 H new ATOM 0 HG23 VAL A 11 -3.093 0.346 2.421 1.00 35.41 H new ATOM 126 N PRO A 12 -3.980 3.512 -1.658 1.00 51.13 N ATOM 127 CA PRO A 12 -3.365 2.665 -2.681 1.00 32.02 C ATOM 128 C PRO A 12 -1.841 2.736 -2.589 1.00 73.34 C ATOM 129 O PRO A 12 -1.275 3.738 -2.114 1.00 64.02 O ATOM 130 CB PRO A 12 -3.856 3.284 -3.994 1.00 30.02 C ATOM 131 CG PRO A 12 -4.081 4.719 -3.672 1.00 54.01 C ATOM 132 CD PRO A 12 -4.526 4.759 -2.234 1.00 63.03 C ATOM 0 HA PRO A 12 -3.627 1.612 -2.581 1.00 32.02 H new ATOM 0 HB2 PRO A 12 -3.118 3.167 -4.788 1.00 30.02 H new ATOM 0 HB3 PRO A 12 -4.773 2.807 -4.339 1.00 30.02 H new ATOM 0 HG2 PRO A 12 -3.168 5.298 -3.814 1.00 54.01 H new ATOM 0 HG3 PRO A 12 -4.838 5.151 -4.326 1.00 54.01 H new ATOM 0 HD2 PRO A 12 -4.139 5.639 -1.720 1.00 63.03 H new ATOM 0 HD3 PRO A 12 -5.612 4.794 -2.153 1.00 63.03 H new ATOM 140 N CYS A 13 -1.190 1.697 -2.995 1.00 61.24 N ATOM 141 CA CYS A 13 0.223 1.629 -2.890 1.00 35.21 C ATOM 142 C CYS A 13 0.873 2.478 -4.007 1.00 31.23 C ATOM 143 O CYS A 13 0.477 2.394 -5.177 1.00 70.23 O ATOM 144 CB CYS A 13 0.678 0.158 -2.871 1.00 31.34 C ATOM 145 SG CYS A 13 2.426 -0.063 -2.612 1.00 74.43 S ATOM 0 H CYS A 13 -1.626 0.873 -3.409 1.00 61.24 H new ATOM 0 HA CYS A 13 0.560 2.060 -1.947 1.00 35.21 H new ATOM 0 HB2 CYS A 13 0.136 -0.368 -2.085 1.00 31.34 H new ATOM 0 HB3 CYS A 13 0.400 -0.309 -3.816 1.00 31.34 H new ATOM 0 HG CYS A 13 2.625 -1.103 -1.857 1.00 74.43 H new ATOM 150 N PRO A 14 1.851 3.339 -3.648 1.00 20.34 N ATOM 151 CA PRO A 14 2.458 4.293 -4.587 1.00 51.43 C ATOM 152 C PRO A 14 3.535 3.674 -5.488 1.00 13.31 C ATOM 153 O PRO A 14 4.021 4.309 -6.418 1.00 62.25 O ATOM 154 CB PRO A 14 3.057 5.340 -3.654 1.00 73.33 C ATOM 155 CG PRO A 14 3.443 4.572 -2.437 1.00 24.22 C ATOM 156 CD PRO A 14 2.425 3.475 -2.288 1.00 44.00 C ATOM 0 HA PRO A 14 1.729 4.684 -5.297 1.00 51.43 H new ATOM 0 HB2 PRO A 14 3.920 5.828 -4.106 1.00 73.33 H new ATOM 0 HB3 PRO A 14 2.335 6.122 -3.418 1.00 73.33 H new ATOM 0 HG2 PRO A 14 4.447 4.159 -2.540 1.00 24.22 H new ATOM 0 HG3 PRO A 14 3.452 5.216 -1.558 1.00 24.22 H new ATOM 0 HD2 PRO A 14 2.885 2.545 -1.953 1.00 44.00 H new ATOM 0 HD3 PRO A 14 1.661 3.735 -1.555 1.00 44.00 H new ATOM 164 N GLY A 15 3.921 2.457 -5.194 1.00 42.25 N ATOM 165 CA GLY A 15 4.887 1.762 -6.024 1.00 3.44 C ATOM 166 C GLY A 15 6.333 1.984 -5.616 1.00 54.31 C ATOM 167 O GLY A 15 7.160 1.086 -5.760 1.00 74.33 O ATOM 0 H GLY A 15 3.586 1.925 -4.391 1.00 42.25 H new ATOM 0 HA2 GLY A 15 4.673 0.694 -5.994 1.00 3.44 H new ATOM 0 HA3 GLY A 15 4.759 2.084 -7.058 1.00 3.44 H new ATOM 171 N GLY A 16 6.636 3.163 -5.105 1.00 15.50 N ATOM 172 CA GLY A 16 7.999 3.481 -4.718 1.00 61.23 C ATOM 173 C GLY A 16 8.403 2.899 -3.375 1.00 32.43 C ATOM 174 O GLY A 16 8.230 1.700 -3.129 1.00 14.42 O ATOM 0 H GLY A 16 5.962 3.912 -4.949 1.00 15.50 H new ATOM 0 HA2 GLY A 16 8.681 3.111 -5.484 1.00 61.23 H new ATOM 0 HA3 GLY A 16 8.115 4.564 -4.684 1.00 61.23 H new ATOM 178 N THR A 17 8.910 3.750 -2.501 1.00 70.23 N ATOM 179 CA THR A 17 9.373 3.371 -1.173 1.00 41.23 C ATOM 180 C THR A 17 8.218 2.757 -0.358 1.00 33.33 C ATOM 181 O THR A 17 8.421 1.876 0.494 1.00 35.54 O ATOM 182 CB THR A 17 9.894 4.628 -0.456 1.00 33.44 C ATOM 183 OG1 THR A 17 10.681 5.399 -1.391 1.00 51.23 O ATOM 184 CG2 THR A 17 10.770 4.252 0.732 1.00 74.12 C ATOM 0 H THR A 17 9.015 4.746 -2.696 1.00 70.23 H new ATOM 0 HA THR A 17 10.168 2.630 -1.264 1.00 41.23 H new ATOM 0 HB THR A 17 9.044 5.206 -0.093 1.00 33.44 H new ATOM 0 HG1 THR A 17 11.019 6.205 -0.948 1.00 51.23 H new ATOM 0 HG21 THR A 17 11.126 5.158 1.223 1.00 74.12 H new ATOM 0 HG22 THR A 17 10.189 3.661 1.440 1.00 74.12 H new ATOM 0 HG23 THR A 17 11.623 3.668 0.385 1.00 74.12 H new ATOM 192 N GLY A 18 7.003 3.204 -0.674 1.00 25.10 N ATOM 193 CA GLY A 18 5.813 2.711 -0.028 1.00 32.41 C ATOM 194 C GLY A 18 5.445 1.307 -0.487 1.00 55.25 C ATOM 195 O GLY A 18 4.459 0.700 0.000 1.00 21.43 O ATOM 0 H GLY A 18 6.829 3.915 -1.384 1.00 25.10 H new ATOM 0 HA2 GLY A 18 5.962 2.710 1.052 1.00 32.41 H new ATOM 0 HA3 GLY A 18 4.984 3.387 -0.235 1.00 32.41 H new ATOM 199 N CYS A 19 6.185 0.760 -1.435 1.00 32.41 N ATOM 200 CA CYS A 19 5.920 -0.563 -1.812 1.00 72.31 C ATOM 201 C CYS A 19 6.711 -1.492 -0.962 1.00 13.44 C ATOM 202 O CYS A 19 7.850 -1.797 -1.235 1.00 51.44 O ATOM 203 CB CYS A 19 6.153 -0.907 -3.272 1.00 30.11 C ATOM 204 SG CYS A 19 5.518 -2.565 -3.607 1.00 53.14 S ATOM 0 H CYS A 19 6.949 1.220 -1.930 1.00 32.41 H new ATOM 0 HA CYS A 19 4.846 -0.677 -1.663 1.00 72.31 H new ATOM 0 HB2 CYS A 19 5.655 -0.179 -3.912 1.00 30.11 H new ATOM 0 HB3 CYS A 19 7.217 -0.860 -3.503 1.00 30.11 H new ATOM 0 HG CYS A 19 5.016 -3.066 -2.517 1.00 53.14 H new ATOM 209 N ARG A 20 6.101 -1.927 0.070 1.00 4.31 N ATOM 210 CA ARG A 20 6.653 -2.911 0.937 1.00 51.30 C ATOM 211 C ARG A 20 6.504 -4.287 0.290 1.00 3.12 C ATOM 212 O ARG A 20 5.644 -5.043 0.620 1.00 51.44 O ATOM 213 CB ARG A 20 5.961 -2.796 2.287 1.00 62.24 C ATOM 214 CG ARG A 20 6.260 -1.464 2.934 1.00 5.10 C ATOM 215 CD ARG A 20 5.393 -1.190 4.119 1.00 61.12 C ATOM 216 NE ARG A 20 5.647 0.138 4.645 1.00 44.32 N ATOM 217 CZ ARG A 20 4.702 0.966 5.079 1.00 62.45 C ATOM 218 NH1 ARG A 20 3.457 0.529 5.252 1.00 4.24 N ATOM 219 NH2 ARG A 20 5.014 2.218 5.389 1.00 75.21 N ATOM 0 H ARG A 20 5.175 -1.604 0.351 1.00 4.31 H new ATOM 0 HA ARG A 20 7.720 -2.760 1.102 1.00 51.30 H new ATOM 0 HB2 ARG A 20 4.884 -2.909 2.159 1.00 62.24 H new ATOM 0 HB3 ARG A 20 6.291 -3.604 2.940 1.00 62.24 H new ATOM 0 HG2 ARG A 20 7.306 -1.441 3.241 1.00 5.10 H new ATOM 0 HG3 ARG A 20 6.126 -0.670 2.200 1.00 5.10 H new ATOM 0 HD2 ARG A 20 4.344 -1.280 3.837 1.00 61.12 H new ATOM 0 HD3 ARG A 20 5.580 -1.935 4.893 1.00 61.12 H new ATOM 0 HE ARG A 20 6.615 0.457 4.684 1.00 44.32 H new ATOM 0 HH11 ARG A 20 3.226 -0.444 5.051 1.00 4.24 H new ATOM 0 HH12 ARG A 20 2.734 1.167 5.585 1.00 4.24 H new ATOM 0 HH21 ARG A 20 5.976 2.542 5.294 1.00 75.21 H new ATOM 0 HH22 ARG A 20 4.291 2.856 5.722 1.00 75.21 H new ATOM 233 N CYS A 21 7.182 -4.414 -0.811 1.00 34.22 N ATOM 234 CA CYS A 21 7.348 -5.635 -1.599 1.00 75.00 C ATOM 235 C CYS A 21 8.657 -5.511 -2.384 1.00 51.34 C ATOM 236 O CYS A 21 8.863 -6.196 -3.385 1.00 45.10 O ATOM 237 CB CYS A 21 6.185 -5.847 -2.603 1.00 12.22 C ATOM 238 SG CYS A 21 4.656 -6.682 -1.969 1.00 23.23 S ATOM 0 H CYS A 21 7.674 -3.622 -1.225 1.00 34.22 H new ATOM 0 HA CYS A 21 7.357 -6.487 -0.919 1.00 75.00 H new ATOM 0 HB2 CYS A 21 5.898 -4.872 -2.998 1.00 12.22 H new ATOM 0 HB3 CYS A 21 6.565 -6.431 -3.441 1.00 12.22 H new ATOM 0 HG CYS A 21 4.446 -6.325 -0.737 1.00 23.23 H new