USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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 Single : A 31 HIS : no HE2:sc= -6.76! C(o=-6.8!,f=-8.2!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.202 10.119 -2.005 1.00 0.00 N ATOM 40 CA VAL A 20 -10.503 9.481 -2.182 1.00 0.00 C ATOM 41 C VAL A 20 -10.507 8.085 -1.562 1.00 0.00 C ATOM 42 O VAL A 20 -9.454 7.466 -1.407 1.00 0.00 O ATOM 43 CB VAL A 20 -10.871 9.379 -3.679 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.631 10.615 -4.136 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.619 9.179 -4.519 1.00 0.00 C ATOM 0 HA VAL A 20 -11.245 10.100 -1.678 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.521 8.515 -3.814 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.879 10.520 -5.193 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.548 10.713 -3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.011 11.499 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.894 9.109 -5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.946 10.024 -4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.118 8.260 -4.213 1.00 0.00 H new ATOM 55 N PRO A 21 -11.692 7.565 -1.198 1.00 0.00 N ATOM 56 CA PRO A 21 -11.819 6.236 -0.597 1.00 0.00 C ATOM 57 C PRO A 21 -11.046 5.176 -1.378 1.00 0.00 C ATOM 58 O PRO A 21 -10.900 4.041 -0.926 1.00 0.00 O ATOM 59 CB PRO A 21 -13.336 5.953 -0.637 1.00 0.00 C ATOM 60 CG PRO A 21 -13.926 7.042 -1.475 1.00 0.00 C ATOM 61 CD PRO A 21 -13.000 8.215 -1.341 1.00 0.00 C ATOM 0 HA PRO A 21 -11.405 6.204 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.541 4.973 -1.067 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.762 5.956 0.366 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -14.012 6.730 -2.516 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.930 7.296 -1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.038 8.865 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.245 8.830 -0.475 1.00 0.00 H new ATOM 69 N ALA A 22 -10.547 5.559 -2.549 1.00 0.00 N ATOM 70 CA ALA A 22 -9.782 4.646 -3.392 1.00 0.00 C ATOM 71 C ALA A 22 -8.305 4.668 -3.012 1.00 0.00 C ATOM 72 O ALA A 22 -7.661 3.623 -2.916 1.00 0.00 O ATOM 73 CB ALA A 22 -9.957 5.010 -4.859 1.00 0.00 C ATOM 0 H ALA A 22 -10.659 6.496 -2.936 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.160 3.636 -3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.381 4.321 -5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.011 4.943 -5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.604 6.028 -5.026 1.00 0.00 H new ATOM 79 N GLU A 23 -7.777 5.870 -2.791 1.00 0.00 N ATOM 80 CA GLU A 23 -6.376 6.041 -2.416 1.00 0.00 C ATOM 81 C GLU A 23 -6.257 6.901 -1.160 1.00 0.00 C ATOM 82 O GLU A 23 -7.040 7.829 -0.954 1.00 0.00 O ATOM 83 CB GLU A 23 -5.591 6.676 -3.568 1.00 0.00 C ATOM 84 CG GLU A 23 -6.377 7.729 -4.329 1.00 0.00 C ATOM 85 CD GLU A 23 -5.506 8.539 -5.271 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.483 8.002 -5.744 1.00 0.00 O ATOM 87 OE2 GLU A 23 -5.849 9.710 -5.536 1.00 0.00 O ATOM 0 H GLU A 23 -8.301 6.742 -2.866 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.955 5.058 -2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.682 7.128 -3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.282 5.894 -4.261 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.169 7.244 -4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.860 8.400 -3.619 1.00 0.00 H new ATOM 94 N CYS A 24 -5.273 6.581 -0.323 1.00 0.00 N ATOM 95 CA CYS A 24 -5.047 7.316 0.918 1.00 0.00 C ATOM 96 C CYS A 24 -3.911 8.322 0.757 1.00 0.00 C ATOM 97 O CYS A 24 -3.047 8.163 -0.105 1.00 0.00 O ATOM 98 CB CYS A 24 -4.720 6.341 2.053 1.00 0.00 C ATOM 99 SG CYS A 24 -6.072 5.186 2.460 1.00 0.00 S ATOM 0 H CYS A 24 -4.618 5.815 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.959 7.862 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.836 5.765 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.464 6.912 2.945 1.00 0.00 H new ATOM 104 N PHE A 25 -3.923 9.358 1.588 1.00 0.00 N ATOM 105 CA PHE A 25 -2.896 10.394 1.537 1.00 0.00 C ATOM 106 C PHE A 25 -1.569 9.869 2.080 1.00 0.00 C ATOM 107 O PHE A 25 -1.444 9.579 3.270 1.00 0.00 O ATOM 108 CB PHE A 25 -3.348 11.621 2.340 1.00 0.00 C ATOM 109 CG PHE A 25 -2.810 12.929 1.821 1.00 0.00 C ATOM 110 CD1 PHE A 25 -1.571 12.998 1.201 1.00 0.00 C ATOM 111 CD2 PHE A 25 -3.551 14.093 1.957 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.083 14.202 0.728 1.00 0.00 C ATOM 113 CE2 PHE A 25 -3.068 15.299 1.485 1.00 0.00 C ATOM 114 CZ PHE A 25 -1.832 15.353 0.871 1.00 0.00 C ATOM 0 H PHE A 25 -4.633 9.504 2.306 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.749 10.683 0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.437 11.662 2.338 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.036 11.498 3.377 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.981 12.101 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.517 14.057 2.438 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.117 14.242 0.247 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.656 16.198 1.596 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.452 16.295 0.503 1.00 0.00 H new ATOM 124 N ASP A 26 -0.578 9.753 1.198 1.00 0.00 N ATOM 125 CA ASP A 26 0.745 9.268 1.583 1.00 0.00 C ATOM 126 C ASP A 26 1.724 10.429 1.732 1.00 0.00 C ATOM 127 O ASP A 26 1.967 11.173 0.783 1.00 0.00 O ATOM 128 CB ASP A 26 1.267 8.275 0.545 1.00 0.00 C ATOM 129 CG ASP A 26 2.545 7.591 0.991 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.008 7.874 2.115 1.00 0.00 O ATOM 131 OD2 ASP A 26 3.083 6.774 0.215 1.00 0.00 O ATOM 0 H ASP A 26 -0.667 9.989 0.210 1.00 0.00 H new ATOM 0 HA ASP A 26 0.657 8.763 2.545 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.504 7.522 0.351 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.446 8.797 -0.395 1.00 0.00 H new ATOM 136 N LEU A 27 2.280 10.579 2.931 1.00 0.00 N ATOM 137 CA LEU A 27 3.231 11.651 3.206 1.00 0.00 C ATOM 138 C LEU A 27 4.644 11.254 2.786 1.00 0.00 C ATOM 139 O LEU A 27 5.570 12.063 2.851 1.00 0.00 O ATOM 140 CB LEU A 27 3.214 12.007 4.694 1.00 0.00 C ATOM 141 CG LEU A 27 1.857 12.464 5.241 1.00 0.00 C ATOM 142 CD1 LEU A 27 1.281 13.576 4.377 1.00 0.00 C ATOM 143 CD2 LEU A 27 0.885 11.294 5.324 1.00 0.00 C ATOM 0 H LEU A 27 2.088 9.971 3.728 1.00 0.00 H new ATOM 0 HA LEU A 27 2.931 12.522 2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.543 11.137 5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.944 12.797 4.870 1.00 0.00 H new ATOM 0 HG LEU A 27 2.009 12.852 6.248 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.318 13.888 4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.965 14.425 4.373 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.147 13.213 3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.071 11.642 5.715 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.738 10.872 4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.291 10.530 5.987 1.00 0.00 H new ATOM 155 N LEU A 28 4.803 10.007 2.357 1.00 0.00 N ATOM 156 CA LEU A 28 6.104 9.507 1.929 1.00 0.00 C ATOM 157 C LEU A 28 6.484 10.069 0.562 1.00 0.00 C ATOM 158 O LEU A 28 7.556 10.651 0.395 1.00 0.00 O ATOM 159 CB LEU A 28 6.095 7.977 1.878 1.00 0.00 C ATOM 160 CG LEU A 28 5.841 7.284 3.218 1.00 0.00 C ATOM 161 CD1 LEU A 28 5.949 5.775 3.064 1.00 0.00 C ATOM 162 CD2 LEU A 28 6.815 7.789 4.275 1.00 0.00 C ATOM 0 H LEU A 28 4.048 9.324 2.296 1.00 0.00 H new ATOM 0 HA LEU A 28 6.846 9.837 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.330 7.657 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.054 7.636 1.487 1.00 0.00 H new ATOM 0 HG LEU A 28 4.829 7.524 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.766 5.297 4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.211 5.429 2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.948 5.516 2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.619 7.285 5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.837 7.580 3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.687 8.864 4.404 1.00 0.00 H new ATOM 174 N VAL A 29 5.596 9.892 -0.412 1.00 0.00 N ATOM 175 CA VAL A 29 5.831 10.380 -1.768 1.00 0.00 C ATOM 176 C VAL A 29 5.092 11.695 -2.014 1.00 0.00 C ATOM 177 O VAL A 29 5.091 12.220 -3.128 1.00 0.00 O ATOM 178 CB VAL A 29 5.393 9.335 -2.817 1.00 0.00 C ATOM 179 CG1 VAL A 29 6.551 8.410 -3.171 1.00 0.00 C ATOM 180 CG2 VAL A 29 4.207 8.531 -2.301 1.00 0.00 C ATOM 0 H VAL A 29 4.704 9.413 -0.287 1.00 0.00 H new ATOM 0 HA VAL A 29 6.902 10.554 -1.870 1.00 0.00 H new ATOM 0 HB VAL A 29 5.088 9.862 -3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.221 7.681 -3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.373 8.997 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.888 7.889 -2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.910 7.799 -3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.489 8.016 -1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.373 9.202 -2.099 1.00 0.00 H new ATOM 190 N ARG A 30 4.480 12.228 -0.961 1.00 0.00 N ATOM 191 CA ARG A 30 3.750 13.489 -1.046 1.00 0.00 C ATOM 192 C ARG A 30 2.612 13.422 -2.063 1.00 0.00 C ATOM 193 O ARG A 30 2.496 14.287 -2.931 1.00 0.00 O ATOM 194 CB ARG A 30 4.703 14.628 -1.413 1.00 0.00 C ATOM 195 CG ARG A 30 5.863 14.788 -0.443 1.00 0.00 C ATOM 196 CD ARG A 30 5.385 15.231 0.931 1.00 0.00 C ATOM 197 NE ARG A 30 4.365 16.272 0.845 1.00 0.00 N ATOM 198 CZ ARG A 30 4.616 17.519 0.460 1.00 0.00 C ATOM 199 NH1 ARG A 30 5.849 17.877 0.128 1.00 0.00 N ATOM 200 NH2 ARG A 30 3.635 18.409 0.408 1.00 0.00 N ATOM 0 H ARG A 30 4.475 11.803 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 30 3.312 13.678 -0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.099 14.451 -2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.142 15.562 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.398 13.843 -0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.569 15.519 -0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.983 14.373 1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.233 15.601 1.508 1.00 0.00 H new ATOM 0 HE ARG A 30 3.406 16.029 1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.606 17.195 0.168 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.040 18.834 -0.167 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.686 18.137 0.664 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.829 19.366 0.112 1.00 0.00 H new ATOM 214 N HIS A 31 1.765 12.404 -1.941 1.00 0.00 N ATOM 215 CA HIS A 31 0.627 12.247 -2.846 1.00 0.00 C ATOM 216 C HIS A 31 -0.265 11.091 -2.398 1.00 0.00 C ATOM 217 O HIS A 31 0.031 10.414 -1.413 1.00 0.00 O ATOM 218 CB HIS A 31 1.104 12.038 -4.291 1.00 0.00 C ATOM 219 CG HIS A 31 1.318 10.605 -4.676 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.283 10.152 -5.976 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.578 9.518 -3.908 1.00 0.00 C ATOM 222 CE1 HIS A 31 1.517 8.833 -5.958 1.00 0.00 C ATOM 223 NE2 HIS A 31 1.704 8.400 -4.727 1.00 0.00 N ATOM 0 H HIS A 31 1.843 11.678 -1.229 1.00 0.00 H new ATOM 0 HA HIS A 31 0.038 13.164 -2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.372 12.477 -4.969 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.037 12.582 -4.434 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.110 10.720 -6.805 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.672 9.520 -2.832 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.548 8.206 -6.837 1.00 0.00 H new ATOM 231 N CYS A 32 -1.360 10.875 -3.120 1.00 0.00 N ATOM 232 CA CYS A 32 -2.298 9.806 -2.788 1.00 0.00 C ATOM 233 C CYS A 32 -1.890 8.487 -3.441 1.00 0.00 C ATOM 234 O CYS A 32 -1.424 8.463 -4.580 1.00 0.00 O ATOM 235 CB CYS A 32 -3.712 10.189 -3.227 1.00 0.00 C ATOM 236 SG CYS A 32 -4.262 11.818 -2.623 1.00 0.00 S ATOM 0 H CYS A 32 -1.620 11.425 -3.938 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.281 9.670 -1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.757 10.183 -4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.409 9.428 -2.875 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.468 12.054 -3.048 1.00 0.00 H new ATOM 241 N VAL A 33 -2.075 7.389 -2.709 1.00 0.00 N ATOM 242 CA VAL A 33 -1.737 6.058 -3.207 1.00 0.00 C ATOM 243 C VAL A 33 -2.860 5.069 -2.918 1.00 0.00 C ATOM 244 O VAL A 33 -3.665 5.281 -2.013 1.00 0.00 O ATOM 245 CB VAL A 33 -0.437 5.527 -2.572 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.732 6.444 -2.896 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.606 5.368 -1.067 1.00 0.00 C ATOM 0 H VAL A 33 -2.459 7.397 -1.764 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.595 6.152 -4.284 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.221 4.546 -2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.640 6.051 -2.438 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.864 6.497 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.531 7.442 -2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.321 4.992 -0.634 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.848 6.334 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.413 4.664 -0.864 1.00 0.00 H new ATOM 257 N ALA A 34 -2.907 3.987 -3.686 1.00 0.00 N ATOM 258 CA ALA A 34 -3.934 2.968 -3.504 1.00 0.00 C ATOM 259 C ALA A 34 -3.918 2.426 -2.080 1.00 0.00 C ATOM 260 O ALA A 34 -3.012 1.685 -1.698 1.00 0.00 O ATOM 261 CB ALA A 34 -3.737 1.838 -4.504 1.00 0.00 C ATOM 0 H ALA A 34 -2.247 3.793 -4.439 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.906 3.428 -3.680 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.510 1.084 -4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.803 2.233 -5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.756 1.386 -4.354 1.00 0.00 H new ATOM 267 N CYS A 35 -4.925 2.799 -1.295 1.00 0.00 N ATOM 268 CA CYS A 35 -5.018 2.347 0.088 1.00 0.00 C ATOM 269 C CYS A 35 -4.825 0.837 0.178 1.00 0.00 C ATOM 270 O CYS A 35 -5.750 0.067 -0.079 1.00 0.00 O ATOM 271 CB CYS A 35 -6.372 2.736 0.687 1.00 0.00 C ATOM 272 SG CYS A 35 -6.717 4.525 0.651 1.00 0.00 S ATOM 0 H CYS A 35 -5.685 3.411 -1.592 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.226 2.833 0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.160 2.214 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.413 2.390 1.720 1.00 0.00 H new