USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 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 -155:sc= 1.84 USER MOD Set 1.2: A 8 CYS SG : rot 143:sc= -0.865 USER MOD Set 1.3: A 10 CYS SG : rot 110:sc= 4.32 USER MOD Set 1.4: A 14 CYS SG : rot 129:sc= -0.801 USER MOD Set 1.5: A 20 CYS SG : rot 33:sc= 0.971 USER MOD Set 1.6: A 22 CYS SG : rot 70:sc= 0.707 USER MOD Single : A 7 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.287) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.724 3.880 -2.129 1.00 25.42 N ATOM 27 CA CYS A 4 5.552 3.116 -0.905 1.00 1.34 C ATOM 28 C CYS A 4 6.773 2.231 -0.765 1.00 73.25 C ATOM 29 O CYS A 4 7.166 1.535 -1.693 1.00 31.23 O ATOM 30 CB CYS A 4 4.246 2.336 -0.932 1.00 65.54 C ATOM 31 SG CYS A 4 2.874 3.198 -0.109 1.00 10.01 S ATOM 0 HA CYS A 4 5.477 3.765 -0.033 1.00 1.34 H new ATOM 0 HB2 CYS A 4 3.971 2.137 -1.968 1.00 65.54 H new ATOM 0 HB3 CYS A 4 4.399 1.370 -0.452 1.00 65.54 H new ATOM 0 HG CYS A 4 1.992 2.330 0.289 1.00 10.01 H new ATOM 36 N ASP A 5 7.298 2.282 0.442 1.00 71.02 N ATOM 37 CA ASP A 5 8.465 1.637 0.980 1.00 74.44 C ATOM 38 C ASP A 5 8.087 0.234 1.440 1.00 24.43 C ATOM 39 O ASP A 5 6.903 -0.105 1.533 1.00 12.54 O ATOM 40 CB ASP A 5 8.968 2.514 2.156 1.00 43.14 C ATOM 41 CG ASP A 5 8.491 3.977 2.113 1.00 71.45 C ATOM 42 OD1 ASP A 5 7.292 4.216 2.423 1.00 1.45 O ATOM 43 OD2 ASP A 5 9.215 4.868 1.618 1.00 11.14 O ATOM 0 H ASP A 5 6.851 2.855 1.158 1.00 71.02 H new ATOM 0 HA ASP A 5 9.259 1.536 0.240 1.00 74.44 H new ATOM 0 HB2 ASP A 5 8.639 2.066 3.093 1.00 43.14 H new ATOM 0 HB3 ASP A 5 10.058 2.501 2.162 1.00 43.14 H new ATOM 48 N ASP A 6 9.077 -0.591 1.745 1.00 2.43 N ATOM 49 CA ASP A 6 8.880 -1.963 2.212 1.00 73.54 C ATOM 50 C ASP A 6 8.380 -2.014 3.655 1.00 23.15 C ATOM 51 O ASP A 6 7.629 -2.925 4.007 1.00 22.22 O ATOM 52 CB ASP A 6 10.168 -2.785 2.038 1.00 4.11 C ATOM 53 CG ASP A 6 11.420 -2.084 2.541 1.00 63.11 C ATOM 54 OD1 ASP A 6 11.521 -1.764 3.744 1.00 5.22 O ATOM 55 OD2 ASP A 6 12.251 -1.726 1.683 1.00 42.14 O ATOM 0 H ASP A 6 10.059 -0.325 1.675 1.00 2.43 H new ATOM 0 HA ASP A 6 8.101 -2.410 1.594 1.00 73.54 H new ATOM 0 HB2 ASP A 6 10.057 -3.732 2.566 1.00 4.11 H new ATOM 0 HB3 ASP A 6 10.296 -3.022 0.982 1.00 4.11 H new ATOM 60 N LYS A 7 8.700 -1.018 4.486 1.00 13.12 N ATOM 61 CA LYS A 7 8.263 -0.996 5.885 1.00 30.24 C ATOM 62 C LYS A 7 6.945 -0.263 6.069 1.00 62.30 C ATOM 63 O LYS A 7 6.269 -0.413 7.087 1.00 72.35 O ATOM 64 CB LYS A 7 9.379 -0.410 6.757 1.00 64.44 C ATOM 65 CG LYS A 7 9.545 1.119 6.760 1.00 50.01 C ATOM 66 CD LYS A 7 10.792 1.595 7.532 1.00 2.31 C ATOM 67 CE LYS A 7 12.121 1.108 6.928 1.00 25.23 C ATOM 68 NZ LYS A 7 12.674 -0.103 7.581 1.00 14.51 N ATOM 0 H LYS A 7 9.263 -0.213 4.212 1.00 13.12 H new ATOM 0 HA LYS A 7 8.072 -2.021 6.204 1.00 30.24 H new ATOM 0 HB2 LYS A 7 9.208 -0.732 7.784 1.00 64.44 H new ATOM 0 HB3 LYS A 7 10.323 -0.851 6.437 1.00 64.44 H new ATOM 0 HG2 LYS A 7 9.606 1.473 5.731 1.00 50.01 H new ATOM 0 HG3 LYS A 7 8.658 1.573 7.201 1.00 50.01 H new ATOM 0 HD2 LYS A 7 10.795 2.685 7.562 1.00 2.31 H new ATOM 0 HD3 LYS A 7 10.724 1.248 8.563 1.00 2.31 H new ATOM 0 HE2 LYS A 7 11.972 0.901 5.868 1.00 25.23 H new ATOM 0 HE3 LYS A 7 12.855 1.911 6.995 1.00 25.23 H new ATOM 0 HZ1 LYS A 7 13.232 -0.645 6.891 1.00 14.51 H new ATOM 0 HZ2 LYS A 7 13.284 0.179 8.375 1.00 14.51 H new ATOM 0 HZ3 LYS A 7 11.894 -0.693 7.936 1.00 14.51 H new ATOM 82 N CYS A 8 6.517 0.478 5.051 1.00 63.20 N ATOM 83 CA CYS A 8 5.305 1.274 5.048 1.00 41.32 C ATOM 84 C CYS A 8 3.960 0.533 5.104 1.00 43.24 C ATOM 85 O CYS A 8 2.961 1.104 4.647 1.00 3.34 O ATOM 86 CB CYS A 8 5.370 2.198 3.850 1.00 3.42 C ATOM 87 SG CYS A 8 4.614 1.608 2.332 1.00 31.14 S ATOM 0 H CYS A 8 7.030 0.539 4.172 1.00 63.20 H new ATOM 0 HA CYS A 8 5.301 1.806 5.999 1.00 41.32 H new ATOM 0 HB2 CYS A 8 4.896 3.141 4.122 1.00 3.42 H new ATOM 0 HB3 CYS A 8 6.418 2.416 3.645 1.00 3.42 H new ATOM 0 HG CYS A 8 4.049 2.602 1.714 1.00 31.14 H new ATOM 92 N GLY A 9 3.876 -0.722 5.537 1.00 40.34 N ATOM 93 CA GLY A 9 2.628 -1.444 5.625 1.00 44.51 C ATOM 94 C GLY A 9 2.177 -1.823 4.237 1.00 41.45 C ATOM 95 O GLY A 9 0.972 -1.931 3.987 1.00 43.22 O ATOM 0 H GLY A 9 4.686 -1.264 5.838 1.00 40.34 H new ATOM 0 HA2 GLY A 9 2.753 -2.338 6.237 1.00 44.51 H new ATOM 0 HA3 GLY A 9 1.871 -0.828 6.111 1.00 44.51 H new ATOM 99 N CYS A 10 3.116 -1.878 3.283 1.00 12.45 N ATOM 100 CA CYS A 10 2.775 -2.260 1.943 1.00 22.41 C ATOM 101 C CYS A 10 3.737 -3.300 1.384 1.00 4.04 C ATOM 102 O CYS A 10 4.902 -3.311 1.772 1.00 43.40 O ATOM 103 CB CYS A 10 2.796 -1.043 1.021 1.00 14.44 C ATOM 104 SG CYS A 10 1.671 0.361 1.281 1.00 0.31 S ATOM 0 H CYS A 10 4.102 -1.662 3.430 1.00 12.45 H new ATOM 0 HA CYS A 10 1.775 -2.691 1.985 1.00 22.41 H new ATOM 0 HB2 CYS A 10 3.811 -0.645 1.044 1.00 14.44 H new ATOM 0 HB3 CYS A 10 2.619 -1.408 0.009 1.00 14.44 H new ATOM 0 HG CYS A 10 2.350 1.390 1.693 1.00 0.31 H new ATOM 109 N ALA A 11 3.242 -4.105 0.438 1.00 13.34 N ATOM 110 CA ALA A 11 4.038 -5.123 -0.222 1.00 71.23 C ATOM 111 C ALA A 11 5.048 -4.432 -1.142 1.00 55.14 C ATOM 112 O ALA A 11 4.935 -3.226 -1.399 1.00 73.24 O ATOM 113 CB ALA A 11 3.146 -6.083 -1.017 1.00 5.43 C ATOM 0 H ALA A 11 2.276 -4.062 0.114 1.00 13.34 H new ATOM 0 HA ALA A 11 4.567 -5.715 0.525 1.00 71.23 H new ATOM 0 HB1 ALA A 11 3.765 -6.837 -1.503 1.00 5.43 H new ATOM 0 HB2 ALA A 11 2.443 -6.571 -0.341 1.00 5.43 H new ATOM 0 HB3 ALA A 11 2.594 -5.525 -1.773 1.00 5.43 H new ATOM 119 N VAL A 12 5.984 -5.192 -1.698 1.00 14.44 N ATOM 120 CA VAL A 12 7.024 -4.680 -2.575 1.00 23.20 C ATOM 121 C VAL A 12 6.973 -5.440 -3.906 1.00 10.34 C ATOM 122 O VAL A 12 7.182 -6.653 -3.879 1.00 34.02 O ATOM 123 CB VAL A 12 8.397 -4.827 -1.890 1.00 45.34 C ATOM 124 CG1 VAL A 12 9.442 -3.975 -2.617 1.00 4.40 C ATOM 125 CG2 VAL A 12 8.396 -4.389 -0.422 1.00 42.33 C ATOM 0 H VAL A 12 6.040 -6.199 -1.548 1.00 14.44 H new ATOM 0 HA VAL A 12 6.865 -3.621 -2.777 1.00 23.20 H new ATOM 0 HB VAL A 12 8.634 -5.890 -1.935 1.00 45.34 H new ATOM 0 HG11 VAL A 12 10.408 -4.086 -2.125 1.00 4.40 H new ATOM 0 HG12 VAL A 12 9.522 -4.304 -3.653 1.00 4.40 H new ATOM 0 HG13 VAL A 12 9.140 -2.928 -2.591 1.00 4.40 H new ATOM 0 HG21 VAL A 12 9.394 -4.519 -0.003 1.00 42.33 H new ATOM 0 HG22 VAL A 12 8.109 -3.340 -0.356 1.00 42.33 H new ATOM 0 HG23 VAL A 12 7.685 -4.996 0.138 1.00 42.33 H new ATOM 135 N PRO A 13 6.671 -4.789 -5.043 1.00 43.30 N ATOM 136 CA PRO A 13 6.346 -3.373 -5.175 1.00 1.32 C ATOM 137 C PRO A 13 4.911 -3.132 -4.674 1.00 23.51 C ATOM 138 O PRO A 13 4.101 -4.061 -4.583 1.00 55.15 O ATOM 139 CB PRO A 13 6.479 -3.083 -6.671 1.00 12.32 C ATOM 140 CG PRO A 13 6.051 -4.398 -7.320 1.00 22.22 C ATOM 141 CD PRO A 13 6.576 -5.448 -6.336 1.00 52.32 C ATOM 0 HA PRO A 13 6.995 -2.722 -4.589 1.00 1.32 H new ATOM 0 HB2 PRO A 13 5.840 -2.255 -6.979 1.00 12.32 H new ATOM 0 HB3 PRO A 13 7.501 -2.815 -6.940 1.00 12.32 H new ATOM 0 HG2 PRO A 13 4.969 -4.458 -7.437 1.00 22.22 H new ATOM 0 HG3 PRO A 13 6.486 -4.520 -8.312 1.00 22.22 H new ATOM 0 HD2 PRO A 13 5.904 -6.304 -6.287 1.00 52.32 H new ATOM 0 HD3 PRO A 13 7.549 -5.824 -6.652 1.00 52.32 H new ATOM 149 N CYS A 14 4.551 -1.892 -4.337 1.00 74.41 N ATOM 150 CA CYS A 14 3.200 -1.615 -3.862 1.00 44.55 C ATOM 151 C CYS A 14 2.229 -1.644 -5.056 1.00 32.53 C ATOM 152 O CYS A 14 2.522 -1.032 -6.087 1.00 1.14 O ATOM 153 CB CYS A 14 3.147 -0.272 -3.130 1.00 5.44 C ATOM 154 SG CYS A 14 1.673 -0.066 -2.073 1.00 43.43 S ATOM 0 H CYS A 14 5.165 -1.079 -4.384 1.00 74.41 H new ATOM 0 HA CYS A 14 2.901 -2.382 -3.148 1.00 44.55 H new ATOM 0 HB2 CYS A 14 4.041 -0.169 -2.515 1.00 5.44 H new ATOM 0 HB3 CYS A 14 3.171 0.533 -3.865 1.00 5.44 H new ATOM 0 HG CYS A 14 2.041 0.302 -0.882 1.00 43.43 H new ATOM 159 N PRO A 15 1.043 -2.266 -4.924 1.00 20.32 N ATOM 160 CA PRO A 15 0.060 -2.344 -6.001 1.00 32.32 C ATOM 161 C PRO A 15 -0.635 -0.995 -6.207 1.00 74.30 C ATOM 162 O PRO A 15 -1.064 -0.683 -7.316 1.00 52.51 O ATOM 163 CB PRO A 15 -0.934 -3.421 -5.554 1.00 35.01 C ATOM 164 CG PRO A 15 -0.920 -3.262 -4.037 1.00 21.34 C ATOM 165 CD PRO A 15 0.561 -3.008 -3.772 1.00 43.44 C ATOM 0 HA PRO A 15 0.519 -2.592 -6.958 1.00 32.32 H new ATOM 0 HB2 PRO A 15 -1.927 -3.257 -5.972 1.00 35.01 H new ATOM 0 HB3 PRO A 15 -0.620 -4.418 -5.862 1.00 35.01 H new ATOM 0 HG2 PRO A 15 -1.544 -2.432 -3.706 1.00 21.34 H new ATOM 0 HG3 PRO A 15 -1.281 -4.156 -3.527 1.00 21.34 H new ATOM 0 HD2 PRO A 15 0.703 -2.440 -2.853 1.00 43.44 H new ATOM 0 HD3 PRO A 15 1.104 -3.946 -3.654 1.00 43.44 H new ATOM 173 N GLY A 16 -0.714 -0.177 -5.152 1.00 44.22 N ATOM 174 CA GLY A 16 -1.333 1.134 -5.194 1.00 74.52 C ATOM 175 C GLY A 16 -2.722 1.095 -4.578 1.00 4.04 C ATOM 176 O GLY A 16 -2.937 1.790 -3.583 1.00 21.20 O ATOM 0 H GLY A 16 -0.341 -0.420 -4.234 1.00 44.22 H new ATOM 0 HA2 GLY A 16 -0.712 1.852 -4.657 1.00 74.52 H new ATOM 0 HA3 GLY A 16 -1.398 1.478 -6.226 1.00 74.52 H new ATOM 180 N GLY A 17 -3.611 0.243 -5.091 1.00 11.24 N ATOM 181 CA GLY A 17 -4.980 0.112 -4.617 1.00 73.03 C ATOM 182 C GLY A 17 -5.168 -0.935 -3.536 1.00 4.24 C ATOM 183 O GLY A 17 -4.607 -0.785 -2.452 1.00 52.25 O ATOM 0 H GLY A 17 -3.390 -0.386 -5.863 1.00 11.24 H new ATOM 0 HA2 GLY A 17 -5.314 1.077 -4.234 1.00 73.03 H new ATOM 0 HA3 GLY A 17 -5.623 -0.135 -5.462 1.00 73.03 H new ATOM 187 N THR A 18 -5.930 -1.982 -3.861 1.00 65.15 N ATOM 188 CA THR A 18 -6.332 -3.136 -3.058 1.00 33.24 C ATOM 189 C THR A 18 -5.454 -3.444 -1.841 1.00 22.30 C ATOM 190 O THR A 18 -5.894 -3.236 -0.707 1.00 11.23 O ATOM 191 CB THR A 18 -6.519 -4.374 -3.956 1.00 72.44 C ATOM 192 OG1 THR A 18 -5.316 -4.678 -4.639 1.00 40.42 O ATOM 193 CG2 THR A 18 -7.645 -4.197 -4.975 1.00 62.34 C ATOM 0 H THR A 18 -6.324 -2.047 -4.800 1.00 65.15 H new ATOM 0 HA THR A 18 -7.287 -2.853 -2.615 1.00 33.24 H new ATOM 0 HB THR A 18 -6.792 -5.197 -3.295 1.00 72.44 H new ATOM 0 HG1 THR A 18 -5.451 -5.468 -5.204 1.00 40.42 H new ATOM 0 HG21 THR A 18 -7.733 -5.099 -5.581 1.00 62.34 H new ATOM 0 HG22 THR A 18 -8.584 -4.019 -4.452 1.00 62.34 H new ATOM 0 HG23 THR A 18 -7.422 -3.347 -5.620 1.00 62.34 H new ATOM 201 N GLY A 19 -4.219 -3.901 -2.057 1.00 20.51 N ATOM 202 CA GLY A 19 -3.270 -4.271 -1.015 1.00 14.24 C ATOM 203 C GLY A 19 -2.578 -3.103 -0.314 1.00 62.13 C ATOM 204 O GLY A 19 -1.814 -3.328 0.628 1.00 61.42 O ATOM 0 H GLY A 19 -3.843 -4.027 -2.997 1.00 20.51 H new ATOM 0 HA2 GLY A 19 -3.793 -4.864 -0.265 1.00 14.24 H new ATOM 0 HA3 GLY A 19 -2.506 -4.913 -1.454 1.00 14.24 H new ATOM 208 N CYS A 20 -2.739 -1.850 -0.752 1.00 50.53 N ATOM 209 CA CYS A 20 -2.078 -0.749 -0.067 1.00 71.04 C ATOM 210 C CYS A 20 -2.816 -0.419 1.240 1.00 25.32 C ATOM 211 O CYS A 20 -3.632 0.499 1.253 1.00 74.41 O ATOM 212 CB CYS A 20 -1.975 0.505 -0.941 1.00 65.12 C ATOM 213 SG CYS A 20 -0.968 1.829 -0.194 1.00 43.03 S ATOM 0 H CYS A 20 -3.307 -1.583 -1.556 1.00 50.53 H new ATOM 0 HA CYS A 20 -1.062 -1.073 0.156 1.00 71.04 H new ATOM 0 HB2 CYS A 20 -1.546 0.232 -1.905 1.00 65.12 H new ATOM 0 HB3 CYS A 20 -2.977 0.887 -1.135 1.00 65.12 H new ATOM 0 HG CYS A 20 -0.016 1.301 0.517 1.00 43.03 H new ATOM 218 N ARG A 21 -2.432 -1.026 2.372 1.00 41.34 N ATOM 219 CA ARG A 21 -3.084 -0.750 3.666 1.00 60.14 C ATOM 220 C ARG A 21 -3.071 0.746 4.020 1.00 34.11 C ATOM 221 O ARG A 21 -3.932 1.205 4.758 1.00 13.01 O ATOM 222 CB ARG A 21 -2.467 -1.586 4.805 1.00 13.25 C ATOM 223 CG ARG A 21 -2.860 -3.076 4.833 1.00 14.42 C ATOM 224 CD ARG A 21 -2.352 -3.911 3.649 1.00 53.12 C ATOM 225 NE ARG A 21 -2.528 -5.355 3.864 1.00 20.12 N ATOM 226 CZ ARG A 21 -3.637 -6.089 3.702 1.00 31.12 C ATOM 227 NH1 ARG A 21 -4.742 -5.581 3.155 1.00 63.13 N ATOM 228 NH2 ARG A 21 -3.622 -7.354 4.107 1.00 2.52 N ATOM 0 H ARG A 21 -1.676 -1.709 2.421 1.00 41.34 H new ATOM 0 HA ARG A 21 -4.126 -1.049 3.554 1.00 60.14 H new ATOM 0 HB2 ARG A 21 -1.382 -1.517 4.733 1.00 13.25 H new ATOM 0 HB3 ARG A 21 -2.753 -1.136 5.756 1.00 13.25 H new ATOM 0 HG2 ARG A 21 -2.483 -3.517 5.756 1.00 14.42 H new ATOM 0 HG3 ARG A 21 -3.947 -3.147 4.867 1.00 14.42 H new ATOM 0 HD2 ARG A 21 -2.883 -3.614 2.744 1.00 53.12 H new ATOM 0 HD3 ARG A 21 -1.296 -3.697 3.484 1.00 53.12 H new ATOM 0 HE ARG A 21 -1.700 -5.863 4.176 1.00 20.12 H new ATOM 0 HH11 ARG A 21 -4.758 -4.609 2.847 1.00 63.13 H new ATOM 0 HH12 ARG A 21 -5.571 -6.165 3.045 1.00 63.13 H new ATOM 0 HH21 ARG A 21 -2.780 -7.744 4.530 1.00 2.52 H new ATOM 0 HH22 ARG A 21 -4.453 -7.935 3.996 1.00 2.52 H new ATOM 242 N CYS A 22 -2.132 1.525 3.468 1.00 74.31 N ATOM 243 CA CYS A 22 -2.023 2.965 3.703 1.00 4.20 C ATOM 244 C CYS A 22 -3.186 3.778 3.094 1.00 61.21 C ATOM 245 O CYS A 22 -3.077 5.005 3.031 1.00 41.50 O ATOM 246 CB CYS A 22 -0.738 3.529 3.083 1.00 33.21 C ATOM 247 SG CYS A 22 0.879 2.805 3.433 1.00 4.33 S ATOM 0 H CYS A 22 -1.417 1.164 2.836 1.00 74.31 H new ATOM 0 HA CYS A 22 -2.034 3.067 4.788 1.00 4.20 H new ATOM 0 HB2 CYS A 22 -0.870 3.500 2.001 1.00 33.21 H new ATOM 0 HB3 CYS A 22 -0.683 4.579 3.370 1.00 33.21 H new ATOM 0 HG CYS A 22 0.965 1.640 2.863 1.00 4.33 H new ATOM 252 N THR A 23 -4.216 3.164 2.511 1.00 24.41 N ATOM 253 CA THR A 23 -5.340 3.879 1.927 1.00 51.41 C ATOM 254 C THR A 23 -6.606 3.119 2.322 1.00 42.22 C ATOM 255 O THR A 23 -6.598 1.883 2.401 1.00 22.54 O ATOM 256 CB THR A 23 -5.093 4.076 0.409 1.00 62.22 C ATOM 257 OG1 THR A 23 -5.683 5.256 -0.109 1.00 70.24 O ATOM 258 CG2 THR A 23 -5.549 2.916 -0.484 1.00 74.22 C ATOM 0 H THR A 23 -4.290 2.150 2.433 1.00 24.41 H new ATOM 0 HA THR A 23 -5.462 4.895 2.303 1.00 51.41 H new ATOM 0 HB THR A 23 -4.006 4.140 0.370 1.00 62.22 H new ATOM 0 HG1 THR A 23 -5.491 5.324 -1.068 1.00 70.24 H new ATOM 0 HG21 THR A 23 -5.332 3.152 -1.526 1.00 74.22 H new ATOM 0 HG22 THR A 23 -5.018 2.007 -0.200 1.00 74.22 H new ATOM 0 HG23 THR A 23 -6.621 2.763 -0.362 1.00 74.22 H new