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 170:sc= 0 USER MOD Set 1.2: A 7 CYS SG : rot -38:sc= 0.0687 USER MOD Set 1.3: A 9 CYS SG : rot 23:sc= 0.258 USER MOD Set 1.4: A 13 CYS SG : rot 65:sc= -2.06! USER MOD Set 1.5: A 19 CYS SG : rot 180:sc= -2.18! USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= 1.27 (180deg=1.08) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.972 -3.388 -4.749 1.00 14.31 N ATOM 18 CA CYS A 3 -1.552 -3.813 -3.444 1.00 53.04 C ATOM 19 C CYS A 3 -2.562 -3.261 -2.472 1.00 12.40 C ATOM 20 O CYS A 3 -3.061 -2.159 -2.676 1.00 53.33 O ATOM 21 CB CYS A 3 -0.206 -3.264 -3.078 1.00 12.13 C ATOM 22 SG CYS A 3 1.227 -3.895 -3.956 1.00 72.25 S ATOM 0 HA CYS A 3 -1.483 -4.901 -3.423 1.00 53.04 H new ATOM 0 HB2 CYS A 3 -0.236 -2.184 -3.220 1.00 12.13 H new ATOM 0 HB3 CYS A 3 -0.051 -3.442 -2.014 1.00 12.13 H new ATOM 0 HG CYS A 3 2.266 -3.168 -3.670 1.00 72.25 H new ATOM 27 N ASP A 4 -2.866 -3.989 -1.454 1.00 51.44 N ATOM 28 CA ASP A 4 -3.866 -3.555 -0.508 1.00 72.05 C ATOM 29 C ASP A 4 -3.275 -3.545 0.892 1.00 62.10 C ATOM 30 O ASP A 4 -2.048 -3.748 1.067 1.00 52.02 O ATOM 31 CB ASP A 4 -5.073 -4.498 -0.554 1.00 11.33 C ATOM 32 CG ASP A 4 -4.801 -5.824 0.110 1.00 3.14 C ATOM 33 OD1 ASP A 4 -3.909 -6.564 -0.341 1.00 25.42 O ATOM 34 OD2 ASP A 4 -5.460 -6.121 1.143 1.00 5.05 O ATOM 0 H ASP A 4 -2.442 -4.893 -1.244 1.00 51.44 H new ATOM 0 HA ASP A 4 -4.192 -2.548 -0.769 1.00 72.05 H new ATOM 0 HB2 ASP A 4 -5.922 -4.019 -0.066 1.00 11.33 H new ATOM 0 HB3 ASP A 4 -5.357 -4.668 -1.593 1.00 11.33 H new ATOM 39 N ASP A 5 -4.142 -3.336 1.876 1.00 23.42 N ATOM 40 CA ASP A 5 -3.782 -3.277 3.298 1.00 4.43 C ATOM 41 C ASP A 5 -3.152 -4.561 3.757 1.00 1.34 C ATOM 42 O ASP A 5 -2.151 -4.559 4.466 1.00 21.43 O ATOM 43 CB ASP A 5 -5.030 -3.000 4.135 1.00 41.03 C ATOM 44 CG ASP A 5 -4.786 -3.027 5.637 1.00 23.33 C ATOM 45 OD1 ASP A 5 -4.476 -1.965 6.232 1.00 5.42 O ATOM 46 OD2 ASP A 5 -4.937 -4.111 6.264 1.00 61.55 O ATOM 0 H ASP A 5 -5.139 -3.199 1.709 1.00 23.42 H new ATOM 0 HA ASP A 5 -3.058 -2.473 3.428 1.00 4.43 H new ATOM 0 HB2 ASP A 5 -5.430 -2.024 3.860 1.00 41.03 H new ATOM 0 HB3 ASP A 5 -5.792 -3.739 3.888 1.00 41.03 H new ATOM 51 N LYS A 6 -3.696 -5.667 3.289 1.00 1.11 N ATOM 52 CA LYS A 6 -3.230 -6.965 3.709 1.00 73.50 C ATOM 53 C LYS A 6 -1.981 -7.371 2.947 1.00 55.41 C ATOM 54 O LYS A 6 -1.413 -8.454 3.175 1.00 25.44 O ATOM 55 CB LYS A 6 -4.342 -8.010 3.596 1.00 52.34 C ATOM 56 CG LYS A 6 -5.581 -7.678 4.440 1.00 20.21 C ATOM 57 CD LYS A 6 -5.235 -7.558 5.922 1.00 34.32 C ATOM 58 CE LYS A 6 -6.441 -7.176 6.775 1.00 22.22 C ATOM 59 NZ LYS A 6 -7.006 -5.846 6.417 1.00 33.41 N ATOM 0 H LYS A 6 -4.463 -5.688 2.616 1.00 1.11 H new ATOM 0 HA LYS A 6 -2.954 -6.904 4.762 1.00 73.50 H new ATOM 0 HB2 LYS A 6 -4.638 -8.103 2.551 1.00 52.34 H new ATOM 0 HB3 LYS A 6 -3.951 -8.980 3.904 1.00 52.34 H new ATOM 0 HG2 LYS A 6 -6.020 -6.743 4.091 1.00 20.21 H new ATOM 0 HG3 LYS A 6 -6.334 -8.454 4.303 1.00 20.21 H new ATOM 0 HD2 LYS A 6 -4.830 -8.506 6.275 1.00 34.32 H new ATOM 0 HD3 LYS A 6 -4.452 -6.810 6.050 1.00 34.32 H new ATOM 0 HE2 LYS A 6 -7.214 -7.936 6.663 1.00 22.22 H new ATOM 0 HE3 LYS A 6 -6.150 -7.171 7.825 1.00 22.22 H new ATOM 0 HZ1 LYS A 6 -7.670 -5.540 7.157 1.00 33.41 H new ATOM 0 HZ2 LYS A 6 -6.236 -5.152 6.335 1.00 33.41 H new ATOM 0 HZ3 LYS A 6 -7.507 -5.915 5.509 1.00 33.41 H new ATOM 73 N CYS A 7 -1.530 -6.502 2.059 1.00 41.52 N ATOM 74 CA CYS A 7 -0.288 -6.727 1.388 1.00 41.43 C ATOM 75 C CYS A 7 0.825 -6.121 2.204 1.00 73.50 C ATOM 76 O CYS A 7 2.000 -6.366 1.946 1.00 74.31 O ATOM 77 CB CYS A 7 -0.240 -6.135 -0.019 1.00 1.22 C ATOM 78 SG CYS A 7 1.136 -6.817 -0.936 1.00 63.22 S ATOM 0 H CYS A 7 -2.011 -5.642 1.796 1.00 41.52 H new ATOM 0 HA CYS A 7 -0.175 -7.806 1.286 1.00 41.43 H new ATOM 0 HB2 CYS A 7 -1.173 -6.346 -0.541 1.00 1.22 H new ATOM 0 HB3 CYS A 7 -0.145 -5.051 0.039 1.00 1.22 H new ATOM 0 HG CYS A 7 2.154 -6.968 -0.142 1.00 63.22 H new ATOM 83 N GLY A 8 0.460 -5.281 3.151 1.00 22.22 N ATOM 84 CA GLY A 8 1.454 -4.664 3.973 1.00 14.50 C ATOM 85 C GLY A 8 2.123 -3.576 3.211 1.00 63.20 C ATOM 86 O GLY A 8 3.293 -3.333 3.356 1.00 40.54 O ATOM 0 H GLY A 8 -0.503 -5.020 3.361 1.00 22.22 H new ATOM 0 HA2 GLY A 8 0.995 -4.261 4.876 1.00 14.50 H new ATOM 0 HA3 GLY A 8 2.188 -5.404 4.291 1.00 14.50 H new ATOM 90 N CYS A 9 1.368 -2.986 2.323 1.00 22.43 N ATOM 91 CA CYS A 9 1.797 -1.901 1.530 1.00 64.41 C ATOM 92 C CYS A 9 0.852 -0.744 1.732 1.00 12.14 C ATOM 93 O CYS A 9 -0.144 -0.883 2.435 1.00 72.53 O ATOM 94 CB CYS A 9 1.765 -2.319 0.088 1.00 64.21 C ATOM 95 SG CYS A 9 3.282 -3.004 -0.583 1.00 22.12 S ATOM 0 H CYS A 9 0.406 -3.269 2.137 1.00 22.43 H new ATOM 0 HA CYS A 9 2.808 -1.604 1.810 1.00 64.41 H new ATOM 0 HB2 CYS A 9 0.974 -3.058 -0.035 1.00 64.21 H new ATOM 0 HB3 CYS A 9 1.488 -1.452 -0.512 1.00 64.21 H new ATOM 0 HG CYS A 9 4.018 -3.462 0.386 1.00 22.12 H new ATOM 100 N ALA A 10 1.161 0.368 1.108 1.00 11.21 N ATOM 101 CA ALA A 10 0.294 1.534 1.124 1.00 40.51 C ATOM 102 C ALA A 10 -0.988 1.206 0.359 1.00 10.23 C ATOM 103 O ALA A 10 -0.987 0.284 -0.492 1.00 52.22 O ATOM 104 CB ALA A 10 1.016 2.694 0.483 1.00 33.25 C ATOM 0 H ALA A 10 2.020 0.495 0.573 1.00 11.21 H new ATOM 0 HA ALA A 10 0.036 1.806 2.148 1.00 40.51 H new ATOM 0 HB1 ALA A 10 0.372 3.573 0.491 1.00 33.25 H new ATOM 0 HB2 ALA A 10 1.928 2.908 1.040 1.00 33.25 H new ATOM 0 HB3 ALA A 10 1.270 2.440 -0.546 1.00 33.25 H new ATOM 110 N VAL A 11 -2.060 1.925 0.642 1.00 74.44 N ATOM 111 CA VAL A 11 -3.358 1.643 0.042 1.00 21.44 C ATOM 112 C VAL A 11 -4.019 2.963 -0.419 1.00 25.55 C ATOM 113 O VAL A 11 -4.549 3.710 0.412 1.00 63.14 O ATOM 114 CB VAL A 11 -4.318 0.955 1.061 1.00 44.43 C ATOM 115 CG1 VAL A 11 -5.557 0.411 0.371 1.00 31.11 C ATOM 116 CG2 VAL A 11 -3.616 -0.129 1.863 1.00 24.01 C ATOM 0 H VAL A 11 -2.059 2.714 1.288 1.00 74.44 H new ATOM 0 HA VAL A 11 -3.190 0.975 -0.803 1.00 21.44 H new ATOM 0 HB VAL A 11 -4.636 1.722 1.767 1.00 44.43 H new ATOM 0 HG11 VAL A 11 -6.206 -0.062 1.108 1.00 31.11 H new ATOM 0 HG12 VAL A 11 -6.093 1.228 -0.112 1.00 31.11 H new ATOM 0 HG13 VAL A 11 -5.263 -0.324 -0.379 1.00 31.11 H new ATOM 0 HG21 VAL A 11 -4.322 -0.581 2.560 1.00 24.01 H new ATOM 0 HG22 VAL A 11 -3.235 -0.893 1.186 1.00 24.01 H new ATOM 0 HG23 VAL A 11 -2.787 0.309 2.419 1.00 24.01 H new ATOM 126 N PRO A 12 -4.002 3.287 -1.732 1.00 25.53 N ATOM 127 CA PRO A 12 -3.393 2.451 -2.770 1.00 11.15 C ATOM 128 C PRO A 12 -1.883 2.568 -2.735 1.00 34.22 C ATOM 129 O PRO A 12 -1.329 3.505 -2.136 1.00 52.43 O ATOM 130 CB PRO A 12 -3.931 3.055 -4.065 1.00 23.23 C ATOM 131 CG PRO A 12 -4.131 4.487 -3.740 1.00 21.45 C ATOM 132 CD PRO A 12 -4.578 4.521 -2.304 1.00 23.14 C ATOM 0 HA PRO A 12 -3.625 1.393 -2.652 1.00 11.15 H new ATOM 0 HB2 PRO A 12 -3.227 2.927 -4.887 1.00 23.23 H new ATOM 0 HB3 PRO A 12 -4.864 2.581 -4.368 1.00 23.23 H new ATOM 0 HG2 PRO A 12 -3.209 5.052 -3.876 1.00 21.45 H new ATOM 0 HG3 PRO A 12 -4.879 4.936 -4.393 1.00 21.45 H new ATOM 0 HD2 PRO A 12 -4.211 5.410 -1.791 1.00 23.14 H new ATOM 0 HD3 PRO A 12 -5.665 4.531 -2.222 1.00 23.14 H new ATOM 140 N CYS A 13 -1.224 1.656 -3.351 1.00 24.45 N ATOM 141 CA CYS A 13 0.185 1.648 -3.303 1.00 71.25 C ATOM 142 C CYS A 13 0.762 2.425 -4.501 1.00 22.54 C ATOM 143 O CYS A 13 0.374 2.193 -5.649 1.00 20.32 O ATOM 144 CB CYS A 13 0.673 0.217 -3.216 1.00 21.31 C ATOM 145 SG CYS A 13 2.390 0.054 -2.825 1.00 1.02 S ATOM 0 H CYS A 13 -1.644 0.903 -3.896 1.00 24.45 H new ATOM 0 HA CYS A 13 0.543 2.162 -2.411 1.00 71.25 H new ATOM 0 HB2 CYS A 13 0.089 -0.308 -2.460 1.00 21.31 H new ATOM 0 HB3 CYS A 13 0.481 -0.278 -4.168 1.00 21.31 H new ATOM 0 HG CYS A 13 2.607 0.508 -1.626 1.00 1.02 H new ATOM 150 N PRO A 14 1.695 3.366 -4.235 1.00 2.43 N ATOM 151 CA PRO A 14 2.237 4.272 -5.263 1.00 23.24 C ATOM 152 C PRO A 14 3.294 3.619 -6.167 1.00 32.32 C ATOM 153 O PRO A 14 3.497 4.035 -7.313 1.00 23.10 O ATOM 154 CB PRO A 14 2.857 5.391 -4.436 1.00 45.05 C ATOM 155 CG PRO A 14 3.263 4.742 -3.157 1.00 65.12 C ATOM 156 CD PRO A 14 2.285 3.629 -2.903 1.00 33.15 C ATOM 0 HA PRO A 14 1.463 4.597 -5.958 1.00 23.24 H new ATOM 0 HB2 PRO A 14 3.714 5.831 -4.946 1.00 45.05 H new ATOM 0 HB3 PRO A 14 2.143 6.196 -4.262 1.00 45.05 H new ATOM 0 HG2 PRO A 14 4.280 4.355 -3.226 1.00 65.12 H new ATOM 0 HG3 PRO A 14 3.251 5.461 -2.338 1.00 65.12 H new ATOM 0 HD2 PRO A 14 2.781 2.744 -2.503 1.00 33.15 H new ATOM 0 HD3 PRO A 14 1.524 3.922 -2.179 1.00 33.15 H new ATOM 164 N GLY A 15 3.964 2.610 -5.658 1.00 24.12 N ATOM 165 CA GLY A 15 4.958 1.922 -6.450 1.00 44.45 C ATOM 166 C GLY A 15 6.377 2.111 -5.954 1.00 34.21 C ATOM 167 O GLY A 15 7.186 1.193 -6.055 1.00 45.14 O ATOM 0 H GLY A 15 3.841 2.251 -4.711 1.00 24.12 H new ATOM 0 HA2 GLY A 15 4.726 0.857 -6.461 1.00 44.45 H new ATOM 0 HA3 GLY A 15 4.894 2.273 -7.480 1.00 44.45 H new ATOM 171 N GLY A 16 6.676 3.279 -5.404 1.00 3.52 N ATOM 172 CA GLY A 16 8.027 3.550 -4.934 1.00 23.01 C ATOM 173 C GLY A 16 8.283 3.087 -3.518 1.00 41.50 C ATOM 174 O GLY A 16 8.156 1.901 -3.223 1.00 4.43 O ATOM 0 H GLY A 16 6.013 4.043 -5.273 1.00 3.52 H new ATOM 0 HA2 GLY A 16 8.738 3.062 -5.600 1.00 23.01 H new ATOM 0 HA3 GLY A 16 8.215 4.622 -4.996 1.00 23.01 H new ATOM 178 N THR A 17 8.595 4.023 -2.628 1.00 23.23 N ATOM 179 CA THR A 17 8.918 3.711 -1.235 1.00 41.23 C ATOM 180 C THR A 17 7.715 3.071 -0.529 1.00 72.21 C ATOM 181 O THR A 17 7.866 2.204 0.338 1.00 71.22 O ATOM 182 CB THR A 17 9.343 4.992 -0.499 1.00 42.34 C ATOM 183 OG1 THR A 17 10.328 5.666 -1.298 1.00 52.31 O ATOM 184 CG2 THR A 17 9.945 4.675 0.867 1.00 30.51 C ATOM 0 H THR A 17 8.632 5.018 -2.848 1.00 23.23 H new ATOM 0 HA THR A 17 9.743 2.998 -1.220 1.00 41.23 H new ATOM 0 HB THR A 17 8.464 5.618 -0.346 1.00 42.34 H new ATOM 0 HG1 THR A 17 10.610 6.488 -0.845 1.00 52.31 H new ATOM 0 HG21 THR A 17 10.235 5.602 1.361 1.00 30.51 H new ATOM 0 HG22 THR A 17 9.208 4.154 1.478 1.00 30.51 H new ATOM 0 HG23 THR A 17 10.823 4.042 0.740 1.00 30.51 H new ATOM 192 N GLY A 18 6.518 3.476 -0.947 1.00 44.41 N ATOM 193 CA GLY A 18 5.307 2.906 -0.418 1.00 40.41 C ATOM 194 C GLY A 18 5.121 1.467 -0.862 1.00 11.41 C ATOM 195 O GLY A 18 4.262 0.728 -0.324 1.00 50.13 O ATOM 0 H GLY A 18 6.373 4.199 -1.652 1.00 44.41 H new ATOM 0 HA2 GLY A 18 5.330 2.950 0.671 1.00 40.41 H new ATOM 0 HA3 GLY A 18 4.453 3.500 -0.744 1.00 40.41 H new ATOM 199 N CYS A 19 5.904 1.025 -1.838 1.00 25.55 N ATOM 200 CA CYS A 19 5.791 -0.310 -2.245 1.00 63.30 C ATOM 201 C CYS A 19 6.703 -1.173 -1.427 1.00 22.44 C ATOM 202 O CYS A 19 7.761 -1.610 -1.875 1.00 50.24 O ATOM 203 CB CYS A 19 6.041 -0.578 -3.716 1.00 74.22 C ATOM 204 SG CYS A 19 5.498 -2.232 -4.149 1.00 60.12 S ATOM 0 H CYS A 19 6.600 1.581 -2.334 1.00 25.55 H new ATOM 0 HA CYS A 19 4.742 -0.557 -2.081 1.00 63.30 H new ATOM 0 HB2 CYS A 19 5.510 0.157 -4.322 1.00 74.22 H new ATOM 0 HB3 CYS A 19 7.102 -0.467 -3.938 1.00 74.22 H new ATOM 0 HG CYS A 19 5.718 -2.444 -5.413 1.00 60.12 H new ATOM 209 N ARG A 20 6.308 -1.409 -0.231 1.00 44.41 N ATOM 210 CA ARG A 20 7.005 -2.296 0.629 1.00 71.51 C ATOM 211 C ARG A 20 6.685 -3.747 0.266 1.00 65.40 C ATOM 212 O ARG A 20 5.854 -4.419 0.850 1.00 24.12 O ATOM 213 CB ARG A 20 6.841 -1.910 2.109 1.00 31.24 C ATOM 214 CG ARG A 20 5.432 -1.504 2.492 1.00 13.31 C ATOM 215 CD ARG A 20 5.354 -0.904 3.889 1.00 4.12 C ATOM 216 NE ARG A 20 5.768 -1.842 4.947 1.00 51.53 N ATOM 217 CZ ARG A 20 6.111 -1.487 6.197 1.00 45.02 C ATOM 218 NH1 ARG A 20 6.088 -0.214 6.568 1.00 50.32 N ATOM 219 NH2 ARG A 20 6.476 -2.407 7.067 1.00 51.42 N ATOM 0 H ARG A 20 5.479 -0.986 0.186 1.00 44.41 H new ATOM 0 HA ARG A 20 8.079 -2.200 0.471 1.00 71.51 H new ATOM 0 HB2 ARG A 20 7.145 -2.753 2.729 1.00 31.24 H new ATOM 0 HB3 ARG A 20 7.519 -1.087 2.336 1.00 31.24 H new ATOM 0 HG2 ARG A 20 5.057 -0.780 1.768 1.00 13.31 H new ATOM 0 HG3 ARG A 20 4.780 -2.376 2.438 1.00 13.31 H new ATOM 0 HD2 ARG A 20 5.985 -0.016 3.932 1.00 4.12 H new ATOM 0 HD3 ARG A 20 4.332 -0.578 4.081 1.00 4.12 H new ATOM 0 HE ARG A 20 5.796 -2.834 4.713 1.00 51.53 H new ATOM 0 HH11 ARG A 20 5.808 0.506 5.902 1.00 50.32 H new ATOM 0 HH12 ARG A 20 6.350 0.045 7.519 1.00 50.32 H new ATOM 0 HH21 ARG A 20 6.498 -3.389 6.792 1.00 51.42 H new ATOM 0 HH22 ARG A 20 6.736 -2.137 8.016 1.00 51.42 H new ATOM 233 N CYS A 21 7.184 -4.062 -0.894 1.00 31.53 N ATOM 234 CA CYS A 21 7.208 -5.384 -1.483 1.00 61.34 C ATOM 235 C CYS A 21 8.670 -5.730 -1.723 1.00 71.14 C ATOM 236 O CYS A 21 9.055 -6.876 -1.714 1.00 75.41 O ATOM 237 CB CYS A 21 6.483 -5.385 -2.836 1.00 5.11 C ATOM 238 SG CYS A 21 4.966 -6.389 -2.942 1.00 61.42 S ATOM 0 H CYS A 21 7.615 -3.362 -1.498 1.00 31.53 H new ATOM 0 HA CYS A 21 6.716 -6.099 -0.824 1.00 61.34 H new ATOM 0 HB2 CYS A 21 6.229 -4.355 -3.088 1.00 5.11 H new ATOM 0 HB3 CYS A 21 7.180 -5.737 -3.597 1.00 5.11 H new ATOM 0 HG CYS A 21 4.464 -6.292 -4.137 1.00 61.42 H new