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 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= 0.076 USER MOD Set 1.4: A 13 CYS SG : rot 180:sc= -2.06 USER MOD Set 1.5: A 19 CYS SG : rot -118:sc= -3.01! USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0847) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00471 USER MOD Single : A 21 CYS SG : rot 31:sc= 0.344 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.502 -4.786 -4.499 1.00 25.50 N ATOM 18 CA CYS A 3 -1.409 -4.587 -3.087 1.00 10.20 C ATOM 19 C CYS A 3 -2.692 -4.024 -2.484 1.00 54.44 C ATOM 20 O CYS A 3 -3.483 -3.360 -3.152 1.00 71.23 O ATOM 21 CB CYS A 3 -0.254 -3.672 -2.778 1.00 2.15 C ATOM 22 SG CYS A 3 1.327 -4.254 -3.391 1.00 13.34 S ATOM 0 HA CYS A 3 -1.247 -5.565 -2.634 1.00 10.20 H new ATOM 0 HB2 CYS A 3 -0.458 -2.690 -3.206 1.00 2.15 H new ATOM 0 HB3 CYS A 3 -0.187 -3.542 -1.698 1.00 2.15 H new ATOM 0 HG CYS A 3 2.255 -3.399 -3.078 1.00 13.34 H new ATOM 27 N ASP A 4 -2.868 -4.321 -1.227 1.00 65.44 N ATOM 28 CA ASP A 4 -3.961 -3.845 -0.418 1.00 72.14 C ATOM 29 C ASP A 4 -3.354 -3.519 0.957 1.00 62.10 C ATOM 30 O ASP A 4 -2.113 -3.583 1.118 1.00 33.02 O ATOM 31 CB ASP A 4 -5.025 -4.962 -0.299 1.00 3.44 C ATOM 32 CG ASP A 4 -6.304 -4.550 0.397 1.00 31.31 C ATOM 33 OD1 ASP A 4 -6.385 -4.687 1.632 1.00 13.10 O ATOM 34 OD2 ASP A 4 -7.239 -4.090 -0.266 1.00 62.45 O ATOM 0 H ASP A 4 -2.228 -4.927 -0.714 1.00 65.44 H new ATOM 0 HA ASP A 4 -4.447 -2.968 -0.845 1.00 72.14 H new ATOM 0 HB2 ASP A 4 -5.271 -5.318 -1.299 1.00 3.44 H new ATOM 0 HB3 ASP A 4 -4.589 -5.803 0.240 1.00 3.44 H new ATOM 39 N ASP A 5 -4.179 -3.221 1.925 1.00 0.53 N ATOM 40 CA ASP A 5 -3.738 -2.888 3.275 1.00 12.44 C ATOM 41 C ASP A 5 -3.499 -4.173 4.008 1.00 4.42 C ATOM 42 O ASP A 5 -2.665 -4.259 4.900 1.00 20.41 O ATOM 43 CB ASP A 5 -4.781 -2.035 4.005 1.00 55.43 C ATOM 44 CG ASP A 5 -4.365 -1.669 5.414 1.00 74.22 C ATOM 45 OD1 ASP A 5 -3.532 -0.751 5.585 1.00 62.51 O ATOM 46 OD2 ASP A 5 -4.859 -2.297 6.376 1.00 52.13 O ATOM 0 H ASP A 5 -5.192 -3.199 1.808 1.00 0.53 H new ATOM 0 HA ASP A 5 -2.822 -2.299 3.230 1.00 12.44 H new ATOM 0 HB2 ASP A 5 -4.959 -1.122 3.436 1.00 55.43 H new ATOM 0 HB3 ASP A 5 -5.726 -2.578 4.040 1.00 55.43 H new ATOM 51 N LYS A 6 -4.194 -5.212 3.550 1.00 40.15 N ATOM 52 CA LYS A 6 -3.997 -6.566 4.050 1.00 3.20 C ATOM 53 C LYS A 6 -2.674 -7.116 3.521 1.00 65.05 C ATOM 54 O LYS A 6 -2.235 -8.198 3.896 1.00 53.02 O ATOM 55 CB LYS A 6 -5.151 -7.479 3.621 1.00 50.42 C ATOM 56 CG LYS A 6 -6.525 -7.065 4.149 1.00 1.20 C ATOM 57 CD LYS A 6 -6.614 -7.111 5.681 1.00 5.20 C ATOM 58 CE LYS A 6 -6.456 -8.530 6.242 1.00 63.21 C ATOM 59 NZ LYS A 6 -7.524 -9.441 5.782 1.00 65.15 N ATOM 0 H LYS A 6 -4.907 -5.137 2.824 1.00 40.15 H new ATOM 0 HA LYS A 6 -3.972 -6.536 5.139 1.00 3.20 H new ATOM 0 HB2 LYS A 6 -5.189 -7.506 2.532 1.00 50.42 H new ATOM 0 HB3 LYS A 6 -4.938 -8.493 3.958 1.00 50.42 H new ATOM 0 HG2 LYS A 6 -6.751 -6.055 3.807 1.00 1.20 H new ATOM 0 HG3 LYS A 6 -7.285 -7.722 3.726 1.00 1.20 H new ATOM 0 HD2 LYS A 6 -5.842 -6.469 6.105 1.00 5.20 H new ATOM 0 HD3 LYS A 6 -7.575 -6.705 5.997 1.00 5.20 H new ATOM 0 HE2 LYS A 6 -5.487 -8.930 5.943 1.00 63.21 H new ATOM 0 HE3 LYS A 6 -6.461 -8.490 7.331 1.00 63.21 H new ATOM 0 HZ1 LYS A 6 -7.463 -10.339 6.303 1.00 65.15 H new ATOM 0 HZ2 LYS A 6 -8.452 -9.003 5.954 1.00 65.15 H new ATOM 0 HZ3 LYS A 6 -7.410 -9.623 4.764 1.00 65.15 H new ATOM 73 N CYS A 7 -2.060 -6.365 2.615 1.00 21.35 N ATOM 74 CA CYS A 7 -0.766 -6.713 2.091 1.00 51.30 C ATOM 75 C CYS A 7 0.278 -6.159 3.030 1.00 60.52 C ATOM 76 O CYS A 7 1.398 -6.625 3.059 1.00 62.02 O ATOM 77 CB CYS A 7 -0.553 -6.114 0.689 1.00 3.42 C ATOM 78 SG CYS A 7 0.716 -6.935 -0.263 1.00 63.12 S ATOM 0 H CYS A 7 -2.451 -5.505 2.231 1.00 21.35 H new ATOM 0 HA CYS A 7 -0.691 -7.797 2.009 1.00 51.30 H new ATOM 0 HB2 CYS A 7 -1.493 -6.159 0.139 1.00 3.42 H new ATOM 0 HB3 CYS A 7 -0.293 -5.060 0.790 1.00 3.42 H new ATOM 0 HG CYS A 7 0.823 -6.365 -1.426 1.00 63.12 H new ATOM 83 N GLY A 8 -0.095 -5.115 3.769 1.00 60.24 N ATOM 84 CA GLY A 8 0.843 -4.499 4.685 1.00 73.31 C ATOM 85 C GLY A 8 1.505 -3.337 4.020 1.00 63.35 C ATOM 86 O GLY A 8 2.443 -2.728 4.535 1.00 22.31 O ATOM 0 H GLY A 8 -1.022 -4.690 3.748 1.00 60.24 H new ATOM 0 HA2 GLY A 8 0.324 -4.168 5.585 1.00 73.31 H new ATOM 0 HA3 GLY A 8 1.592 -5.227 4.998 1.00 73.31 H new ATOM 90 N CYS A 9 1.019 -3.046 2.843 1.00 51.23 N ATOM 91 CA CYS A 9 1.475 -1.963 2.085 1.00 50.33 C ATOM 92 C CYS A 9 0.528 -0.794 2.237 1.00 64.45 C ATOM 93 O CYS A 9 -0.479 -0.887 2.950 1.00 20.30 O ATOM 94 CB CYS A 9 1.562 -2.371 0.646 1.00 3.40 C ATOM 95 SG CYS A 9 3.055 -3.233 0.171 1.00 35.33 S ATOM 0 H CYS A 9 0.277 -3.582 2.393 1.00 51.23 H new ATOM 0 HA CYS A 9 2.462 -1.661 2.436 1.00 50.33 H new ATOM 0 HB2 CYS A 9 0.708 -3.008 0.416 1.00 3.40 H new ATOM 0 HB3 CYS A 9 1.468 -1.478 0.028 1.00 3.40 H new ATOM 0 HG CYS A 9 3.001 -3.529 -1.094 1.00 35.33 H new ATOM 100 N ALA A 10 0.838 0.278 1.555 1.00 4.20 N ATOM 101 CA ALA A 10 0.018 1.450 1.571 1.00 25.14 C ATOM 102 C ALA A 10 -1.094 1.268 0.563 1.00 51.40 C ATOM 103 O ALA A 10 -0.979 0.410 -0.337 1.00 63.53 O ATOM 104 CB ALA A 10 0.857 2.653 1.220 1.00 4.21 C ATOM 0 H ALA A 10 1.671 0.358 0.972 1.00 4.20 H new ATOM 0 HA ALA A 10 -0.411 1.604 2.561 1.00 25.14 H new ATOM 0 HB1 ALA A 10 0.234 3.547 1.232 1.00 4.21 H new ATOM 0 HB2 ALA A 10 1.661 2.761 1.948 1.00 4.21 H new ATOM 0 HB3 ALA A 10 1.284 2.521 0.226 1.00 4.21 H new ATOM 110 N VAL A 11 -2.158 2.015 0.717 1.00 42.14 N ATOM 111 CA VAL A 11 -3.292 1.947 -0.178 1.00 54.01 C ATOM 112 C VAL A 11 -3.774 3.371 -0.479 1.00 2.43 C ATOM 113 O VAL A 11 -4.326 4.038 0.404 1.00 43.45 O ATOM 114 CB VAL A 11 -4.471 1.127 0.428 1.00 55.25 C ATOM 115 CG1 VAL A 11 -5.626 1.014 -0.558 1.00 14.11 C ATOM 116 CG2 VAL A 11 -4.017 -0.254 0.857 1.00 30.54 C ATOM 0 H VAL A 11 -2.265 2.693 1.471 1.00 42.14 H new ATOM 0 HA VAL A 11 -2.970 1.442 -1.089 1.00 54.01 H new ATOM 0 HB VAL A 11 -4.819 1.665 1.310 1.00 55.25 H new ATOM 0 HG11 VAL A 11 -6.434 0.437 -0.108 1.00 14.11 H new ATOM 0 HG12 VAL A 11 -5.989 2.011 -0.809 1.00 14.11 H new ATOM 0 HG13 VAL A 11 -5.284 0.513 -1.464 1.00 14.11 H new ATOM 0 HG21 VAL A 11 -4.862 -0.801 1.275 1.00 30.54 H new ATOM 0 HG22 VAL A 11 -3.627 -0.793 -0.006 1.00 30.54 H new ATOM 0 HG23 VAL A 11 -3.235 -0.162 1.611 1.00 30.54 H new ATOM 126 N PRO A 12 -3.574 3.873 -1.707 1.00 75.42 N ATOM 127 CA PRO A 12 -2.918 3.131 -2.798 1.00 43.14 C ATOM 128 C PRO A 12 -1.405 2.998 -2.568 1.00 32.55 C ATOM 129 O PRO A 12 -0.773 3.861 -1.921 1.00 1.34 O ATOM 130 CB PRO A 12 -3.190 4.004 -4.023 1.00 42.34 C ATOM 131 CG PRO A 12 -3.345 5.378 -3.480 1.00 14.23 C ATOM 132 CD PRO A 12 -3.985 5.223 -2.133 1.00 2.45 C ATOM 0 HA PRO A 12 -3.291 2.111 -2.890 1.00 43.14 H new ATOM 0 HB2 PRO A 12 -2.368 3.951 -4.737 1.00 42.34 H new ATOM 0 HB3 PRO A 12 -4.090 3.682 -4.547 1.00 42.34 H new ATOM 0 HG2 PRO A 12 -2.379 5.876 -3.397 1.00 14.23 H new ATOM 0 HG3 PRO A 12 -3.963 5.989 -4.137 1.00 14.23 H new ATOM 0 HD2 PRO A 12 -3.640 5.986 -1.435 1.00 2.45 H new ATOM 0 HD3 PRO A 12 -5.070 5.312 -2.192 1.00 2.45 H new ATOM 140 N CYS A 13 -0.835 1.925 -3.055 1.00 40.24 N ATOM 141 CA CYS A 13 0.562 1.693 -2.879 1.00 41.45 C ATOM 142 C CYS A 13 1.317 2.425 -4.003 1.00 1.21 C ATOM 143 O CYS A 13 0.929 2.334 -5.177 1.00 51.13 O ATOM 144 CB CYS A 13 0.856 0.173 -2.848 1.00 52.31 C ATOM 145 SG CYS A 13 2.443 -0.221 -2.126 1.00 15.42 S ATOM 0 H CYS A 13 -1.326 1.200 -3.578 1.00 40.24 H new ATOM 0 HA CYS A 13 0.905 2.087 -1.922 1.00 41.45 H new ATOM 0 HB2 CYS A 13 0.072 -0.331 -2.283 1.00 52.31 H new ATOM 0 HB3 CYS A 13 0.819 -0.219 -3.864 1.00 52.31 H new ATOM 0 HG CYS A 13 2.615 -1.510 -2.134 1.00 15.42 H new ATOM 150 N PRO A 14 2.372 3.188 -3.670 1.00 72.42 N ATOM 151 CA PRO A 14 3.069 4.035 -4.650 1.00 53.03 C ATOM 152 C PRO A 14 4.109 3.305 -5.521 1.00 73.23 C ATOM 153 O PRO A 14 4.487 3.792 -6.590 1.00 72.11 O ATOM 154 CB PRO A 14 3.739 5.074 -3.772 1.00 21.14 C ATOM 155 CG PRO A 14 4.059 4.343 -2.510 1.00 55.13 C ATOM 156 CD PRO A 14 2.947 3.344 -2.308 1.00 3.22 C ATOM 0 HA PRO A 14 2.371 4.431 -5.388 1.00 53.03 H new ATOM 0 HB2 PRO A 14 4.640 5.470 -4.241 1.00 21.14 H new ATOM 0 HB3 PRO A 14 3.079 5.921 -3.584 1.00 21.14 H new ATOM 0 HG2 PRO A 14 5.024 3.841 -2.585 1.00 55.13 H new ATOM 0 HG3 PRO A 14 4.122 5.031 -1.667 1.00 55.13 H new ATOM 0 HD2 PRO A 14 3.323 2.397 -1.920 1.00 3.22 H new ATOM 0 HD3 PRO A 14 2.204 3.707 -1.598 1.00 3.22 H new ATOM 164 N GLY A 15 4.566 2.157 -5.076 1.00 11.15 N ATOM 165 CA GLY A 15 5.552 1.410 -5.845 1.00 32.23 C ATOM 166 C GLY A 15 6.958 1.506 -5.280 1.00 11.14 C ATOM 167 O GLY A 15 7.669 0.495 -5.180 1.00 13.24 O ATOM 0 H GLY A 15 4.280 1.720 -4.200 1.00 11.15 H new ATOM 0 HA2 GLY A 15 5.254 0.362 -5.882 1.00 32.23 H new ATOM 0 HA3 GLY A 15 5.555 1.777 -6.871 1.00 32.23 H new ATOM 171 N GLY A 16 7.369 2.694 -4.912 1.00 53.21 N ATOM 172 CA GLY A 16 8.682 2.866 -4.346 1.00 34.35 C ATOM 173 C GLY A 16 8.647 2.716 -2.854 1.00 43.05 C ATOM 174 O GLY A 16 8.286 1.643 -2.335 1.00 24.24 O ATOM 0 H GLY A 16 6.818 3.549 -4.993 1.00 53.21 H new ATOM 0 HA2 GLY A 16 9.365 2.132 -4.773 1.00 34.35 H new ATOM 0 HA3 GLY A 16 9.069 3.851 -4.607 1.00 34.35 H new ATOM 178 N THR A 17 8.992 3.768 -2.161 1.00 25.04 N ATOM 179 CA THR A 17 8.969 3.776 -0.727 1.00 3.11 C ATOM 180 C THR A 17 7.511 3.750 -0.283 1.00 4.31 C ATOM 181 O THR A 17 6.761 4.710 -0.514 1.00 64.33 O ATOM 182 CB THR A 17 9.592 5.055 -0.225 1.00 11.50 C ATOM 183 OG1 THR A 17 10.763 5.351 -1.014 1.00 61.24 O ATOM 184 CG2 THR A 17 9.981 4.938 1.242 1.00 25.33 C ATOM 0 H THR A 17 9.298 4.646 -2.579 1.00 25.04 H new ATOM 0 HA THR A 17 9.517 2.919 -0.336 1.00 3.11 H new ATOM 0 HB THR A 17 8.861 5.858 -0.319 1.00 11.50 H new ATOM 0 HG1 THR A 17 11.172 6.182 -0.694 1.00 61.24 H new ATOM 0 HG21 THR A 17 10.427 5.875 1.576 1.00 25.33 H new ATOM 0 HG22 THR A 17 9.093 4.726 1.838 1.00 25.33 H new ATOM 0 HG23 THR A 17 10.701 4.129 1.364 1.00 25.33 H new ATOM 192 N GLY A 18 7.125 2.679 0.320 1.00 2.21 N ATOM 193 CA GLY A 18 5.768 2.468 0.672 1.00 54.23 C ATOM 194 C GLY A 18 5.368 1.111 0.200 1.00 50.32 C ATOM 195 O GLY A 18 4.392 0.490 0.698 1.00 62.41 O ATOM 0 H GLY A 18 7.751 1.918 0.584 1.00 2.21 H new ATOM 0 HA2 GLY A 18 5.639 2.548 1.751 1.00 54.23 H new ATOM 0 HA3 GLY A 18 5.135 3.230 0.218 1.00 54.23 H new ATOM 199 N CYS A 19 6.113 0.611 -0.767 1.00 23.24 N ATOM 200 CA CYS A 19 5.870 -0.706 -1.238 1.00 13.21 C ATOM 201 C CYS A 19 6.718 -1.691 -0.510 1.00 65.24 C ATOM 202 O CYS A 19 7.851 -1.956 -0.897 1.00 13.42 O ATOM 203 CB CYS A 19 6.080 -0.906 -2.732 1.00 32.34 C ATOM 204 SG CYS A 19 5.546 -2.563 -3.228 1.00 30.52 S ATOM 0 H CYS A 19 6.879 1.103 -1.227 1.00 23.24 H new ATOM 0 HA CYS A 19 4.810 -0.869 -1.043 1.00 13.21 H new ATOM 0 HB2 CYS A 19 5.520 -0.155 -3.288 1.00 32.34 H new ATOM 0 HB3 CYS A 19 7.132 -0.767 -2.980 1.00 32.34 H new ATOM 0 HG CYS A 19 6.561 -3.222 -3.702 1.00 30.52 H new ATOM 209 N ARG A 20 6.175 -2.259 0.524 1.00 54.53 N ATOM 210 CA ARG A 20 6.853 -3.305 1.236 1.00 51.33 C ATOM 211 C ARG A 20 6.733 -4.620 0.440 1.00 73.01 C ATOM 212 O ARG A 20 5.988 -5.500 0.773 1.00 11.33 O ATOM 213 CB ARG A 20 6.362 -3.467 2.701 1.00 0.13 C ATOM 214 CG ARG A 20 6.647 -2.289 3.661 1.00 5.23 C ATOM 215 CD ARG A 20 5.765 -1.057 3.398 1.00 62.42 C ATOM 216 NE ARG A 20 6.028 0.030 4.359 1.00 61.24 N ATOM 217 CZ ARG A 20 5.357 1.202 4.440 1.00 71.44 C ATOM 218 NH1 ARG A 20 4.388 1.504 3.574 1.00 72.13 N ATOM 219 NH2 ARG A 20 5.675 2.073 5.378 1.00 70.15 N ATOM 0 H ARG A 20 5.258 -2.015 0.897 1.00 54.53 H new ATOM 0 HA ARG A 20 7.904 -3.028 1.320 1.00 51.33 H new ATOM 0 HB2 ARG A 20 5.286 -3.639 2.683 1.00 0.13 H new ATOM 0 HB3 ARG A 20 6.821 -4.364 3.117 1.00 0.13 H new ATOM 0 HG2 ARG A 20 6.495 -2.622 4.688 1.00 5.23 H new ATOM 0 HG3 ARG A 20 7.695 -2.002 3.571 1.00 5.23 H new ATOM 0 HD2 ARG A 20 5.942 -0.695 2.385 1.00 62.42 H new ATOM 0 HD3 ARG A 20 4.715 -1.345 3.455 1.00 62.42 H new ATOM 0 HE ARG A 20 6.787 -0.115 5.025 1.00 61.24 H new ATOM 0 HH11 ARG A 20 4.142 0.846 2.834 1.00 72.13 H new ATOM 0 HH12 ARG A 20 3.894 2.393 3.651 1.00 72.13 H new ATOM 0 HH21 ARG A 20 6.424 1.861 6.038 1.00 70.15 H new ATOM 0 HH22 ARG A 20 5.172 2.958 5.444 1.00 70.15 H new ATOM 233 N CYS A 21 7.331 -4.580 -0.725 1.00 1.53 N ATOM 234 CA CYS A 21 7.483 -5.687 -1.670 1.00 24.44 C ATOM 235 C CYS A 21 8.681 -5.428 -2.589 1.00 55.11 C ATOM 236 O CYS A 21 9.251 -6.357 -3.146 1.00 22.21 O ATOM 237 CB CYS A 21 6.248 -5.878 -2.551 1.00 13.54 C ATOM 238 SG CYS A 21 4.844 -6.791 -1.813 1.00 0.33 S ATOM 0 H CYS A 21 7.757 -3.721 -1.072 1.00 1.53 H new ATOM 0 HA CYS A 21 7.629 -6.588 -1.073 1.00 24.44 H new ATOM 0 HB2 CYS A 21 5.892 -4.894 -2.855 1.00 13.54 H new ATOM 0 HB3 CYS A 21 6.554 -6.400 -3.458 1.00 13.54 H new ATOM 0 HG CYS A 21 4.822 -6.590 -0.529 1.00 0.33 H new