USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 8 HIS : no HD1:sc=-0.00392 X(o=-0.0039,f=-0.045) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.28! USER MOD Single : A 17 THR OG1 : rot 6:sc= 1.09 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.703 -2.120 -3.489 1.00 0.00 N ATOM 50 CA ARG A 6 2.337 -1.747 -3.817 1.00 0.00 C ATOM 51 C ARG A 6 1.748 -0.838 -2.744 1.00 0.00 C ATOM 52 O ARG A 6 1.618 -1.230 -1.584 1.00 0.00 O ATOM 53 CB ARG A 6 1.467 -2.993 -3.987 1.00 0.00 C ATOM 54 CG ARG A 6 0.097 -2.701 -4.577 1.00 0.00 C ATOM 55 CD ARG A 6 0.044 -3.027 -6.061 1.00 0.00 C ATOM 56 NE ARG A 6 0.029 -4.468 -6.307 1.00 0.00 N ATOM 57 CZ ARG A 6 1.106 -5.183 -6.632 1.00 0.00 C ATOM 58 NH1 ARG A 6 2.294 -4.603 -6.750 1.00 0.00 N ATOM 59 NH2 ARG A 6 0.993 -6.489 -6.838 1.00 0.00 N ATOM 0 HA ARG A 6 2.355 -1.200 -4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.986 -3.704 -4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.341 -3.473 -3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.658 -3.283 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.148 -1.650 -4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.846 -2.576 -6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.905 -2.583 -6.560 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.862 -4.957 -6.225 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.390 -3.600 -6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.111 -5.160 -6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.084 -6.943 -6.748 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.815 -7.039 -7.087 1.00 0.00 H new ATOM 73 N ILE A 7 1.394 0.381 -3.140 1.00 0.00 N ATOM 74 CA ILE A 7 0.819 1.350 -2.216 1.00 0.00 C ATOM 75 C ILE A 7 -0.519 1.870 -2.730 1.00 0.00 C ATOM 76 O ILE A 7 -0.618 2.351 -3.858 1.00 0.00 O ATOM 77 CB ILE A 7 1.767 2.543 -1.991 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.176 2.048 -1.657 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.238 3.441 -0.883 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.251 3.090 -1.880 1.00 0.00 C ATOM 0 H ILE A 7 1.496 0.721 -4.096 1.00 0.00 H new ATOM 0 HA ILE A 7 0.667 0.833 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 7 1.816 3.126 -2.911 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.202 1.727 -0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.399 1.172 -2.266 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.920 4.279 -0.737 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.253 3.818 -1.159 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.161 2.870 0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.224 2.670 -1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.252 3.394 -2.927 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.053 3.958 -1.251 1.00 0.00 H new ATOM 92 N HIS A 8 -1.548 1.771 -1.894 1.00 0.00 N ATOM 93 CA HIS A 8 -2.881 2.232 -2.264 1.00 0.00 C ATOM 94 C HIS A 8 -3.655 2.702 -1.036 1.00 0.00 C ATOM 95 O HIS A 8 -3.877 1.935 -0.100 1.00 0.00 O ATOM 96 CB HIS A 8 -3.652 1.116 -2.971 1.00 0.00 C ATOM 97 CG HIS A 8 -3.329 0.997 -4.428 1.00 0.00 C ATOM 98 ND1 HIS A 8 -3.654 1.966 -5.352 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.704 0.015 -5.118 1.00 0.00 C ATOM 100 CE1 HIS A 8 -3.244 1.586 -6.549 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.664 0.405 -6.435 1.00 0.00 N ATOM 0 H HIS A 8 -1.484 1.376 -0.956 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.770 3.075 -2.946 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.434 0.167 -2.480 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.721 1.296 -2.857 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.310 -0.904 -4.710 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.363 2.146 -7.465 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.253 -0.130 -7.200 1.00 0.00 H new ATOM 110 N ILE A 9 -4.061 3.968 -1.047 1.00 0.00 N ATOM 111 CA ILE A 9 -4.808 4.538 0.067 1.00 0.00 C ATOM 112 C ILE A 9 -6.248 4.844 -0.333 1.00 0.00 C ATOM 113 O ILE A 9 -6.498 5.453 -1.373 1.00 0.00 O ATOM 114 CB ILE A 9 -4.147 5.828 0.587 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.650 5.606 0.810 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.817 6.286 1.874 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.805 5.914 -0.407 1.00 0.00 C ATOM 0 H ILE A 9 -3.885 4.617 -1.814 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.806 3.792 0.861 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.272 6.609 -0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.318 6.230 1.640 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.485 4.570 1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.338 7.199 2.229 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.873 6.480 1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.720 5.508 2.631 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.755 5.734 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.110 5.272 -1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.941 6.958 -0.689 1.00 0.00 H new ATOM 129 N GLY A 10 -7.190 4.416 0.501 1.00 0.00 N ATOM 130 CA GLY A 10 -8.594 4.654 0.221 1.00 0.00 C ATOM 131 C GLY A 10 -9.307 5.331 1.378 1.00 0.00 C ATOM 132 O GLY A 10 -8.699 6.110 2.111 1.00 0.00 O ATOM 0 H GLY A 10 -7.006 3.908 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.684 5.274 -0.671 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.084 3.706 0.001 1.00 0.00 H new ATOM 136 N PRO A 11 -10.607 5.050 1.570 1.00 0.00 N ATOM 137 CA PRO A 11 -11.387 5.643 2.656 1.00 0.00 C ATOM 138 C PRO A 11 -11.107 4.967 3.991 1.00 0.00 C ATOM 139 O PRO A 11 -11.955 4.258 4.533 1.00 0.00 O ATOM 140 CB PRO A 11 -12.829 5.409 2.216 1.00 0.00 C ATOM 141 CG PRO A 11 -12.782 4.170 1.386 1.00 0.00 C ATOM 142 CD PRO A 11 -11.415 4.129 0.748 1.00 0.00 C ATOM 0 HA PRO A 11 -11.148 6.694 2.817 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.489 5.284 3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.209 6.254 1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.949 3.286 2.001 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.564 4.183 0.626 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.001 3.121 0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.451 4.451 -0.293 1.00 0.00 H new ATOM 150 N GLY A 12 -9.902 5.180 4.508 1.00 0.00 N ATOM 151 CA GLY A 12 -9.517 4.572 5.766 1.00 0.00 C ATOM 152 C GLY A 12 -8.899 3.203 5.559 1.00 0.00 C ATOM 153 O GLY A 12 -8.928 2.357 6.452 1.00 0.00 O ATOM 0 H GLY A 12 -9.185 5.764 4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.806 5.219 6.281 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.392 4.483 6.410 1.00 0.00 H new ATOM 157 N ARG A 13 -8.343 2.989 4.369 1.00 0.00 N ATOM 158 CA ARG A 13 -7.717 1.716 4.029 1.00 0.00 C ATOM 159 C ARG A 13 -6.276 1.927 3.574 1.00 0.00 C ATOM 160 O ARG A 13 -5.988 1.934 2.376 1.00 0.00 O ATOM 161 CB ARG A 13 -8.514 0.995 2.931 1.00 0.00 C ATOM 162 CG ARG A 13 -9.619 1.838 2.308 1.00 0.00 C ATOM 163 CD ARG A 13 -10.852 1.877 3.193 1.00 0.00 C ATOM 164 NE ARG A 13 -11.715 0.717 2.982 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.998 0.674 3.332 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.570 1.723 3.912 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.711 -0.420 3.105 1.00 0.00 N ATOM 0 H ARG A 13 -8.314 3.684 3.623 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.713 1.094 4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.827 0.679 2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.955 0.091 3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.256 2.852 2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.883 1.431 1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.546 1.916 4.239 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.414 2.789 2.991 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.310 -0.108 2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.025 2.567 4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.554 1.685 4.178 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.276 -1.229 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.694 -0.453 3.373 1.00 0.00 H new ATOM 181 N ALA A 14 -5.375 2.097 4.535 1.00 0.00 N ATOM 182 CA ALA A 14 -3.965 2.308 4.231 1.00 0.00 C ATOM 183 C ALA A 14 -3.280 0.995 3.864 1.00 0.00 C ATOM 184 O ALA A 14 -3.013 0.160 4.728 1.00 0.00 O ATOM 185 CB ALA A 14 -3.263 2.958 5.414 1.00 0.00 C ATOM 0 H ALA A 14 -5.596 2.093 5.531 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.899 2.975 3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.211 3.110 5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.729 3.920 5.630 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.346 2.311 6.287 1.00 0.00 H new ATOM 191 N PHE A 15 -2.997 0.821 2.577 1.00 0.00 N ATOM 192 CA PHE A 15 -2.343 -0.391 2.096 1.00 0.00 C ATOM 193 C PHE A 15 -0.924 -0.091 1.617 1.00 0.00 C ATOM 194 O PHE A 15 -0.564 -0.391 0.478 1.00 0.00 O ATOM 195 CB PHE A 15 -3.157 -1.020 0.964 1.00 0.00 C ATOM 196 CG PHE A 15 -4.267 -1.909 1.447 1.00 0.00 C ATOM 197 CD1 PHE A 15 -3.987 -3.135 2.029 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.590 -1.520 1.318 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.006 -3.957 2.474 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.614 -2.336 1.760 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.321 -3.556 2.339 1.00 0.00 C ATOM 0 H PHE A 15 -3.210 1.503 1.849 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.284 -1.096 2.925 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.580 -0.227 0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.490 -1.599 0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.960 -3.452 2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.824 -0.567 0.866 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.774 -4.910 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.641 -2.021 1.653 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.119 -4.195 2.686 1.00 0.00 H new ATOM 211 N TYR A 16 -0.124 0.503 2.495 1.00 0.00 N ATOM 212 CA TYR A 16 1.256 0.845 2.168 1.00 0.00 C ATOM 213 C TYR A 16 2.193 -0.307 2.522 1.00 0.00 C ATOM 214 O TYR A 16 2.679 -0.402 3.649 1.00 0.00 O ATOM 215 CB TYR A 16 1.671 2.118 2.914 1.00 0.00 C ATOM 216 CG TYR A 16 3.144 2.447 2.807 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.661 3.045 1.666 1.00 0.00 C ATOM 218 CD2 TYR A 16 4.015 2.162 3.851 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.005 3.351 1.567 1.00 0.00 C ATOM 220 CE2 TYR A 16 5.361 2.465 3.760 1.00 0.00 C ATOM 221 CZ TYR A 16 5.850 3.059 2.617 1.00 0.00 C ATOM 222 OH TYR A 16 7.189 3.362 2.523 1.00 0.00 O ATOM 0 H TYR A 16 -0.408 0.758 3.441 1.00 0.00 H new ATOM 0 HA TYR A 16 1.326 1.025 1.095 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.094 2.957 2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.410 2.010 3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.002 3.275 0.842 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.635 1.696 4.748 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.391 3.816 0.672 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.025 2.237 4.580 1.00 0.00 H new ATOM 0 HH TYR A 16 7.644 3.093 3.348 1.00 0.00 H new ATOM 232 N THR A 17 2.440 -1.182 1.551 1.00 0.00 N ATOM 233 CA THR A 17 3.315 -2.330 1.760 1.00 0.00 C ATOM 234 C THR A 17 4.525 -2.278 0.831 1.00 0.00 C ATOM 235 O THR A 17 4.420 -2.577 -0.359 1.00 0.00 O ATOM 236 CB THR A 17 2.543 -3.633 1.536 1.00 0.00 C ATOM 237 OG1 THR A 17 2.346 -3.866 0.154 1.00 0.00 O ATOM 238 CG2 THR A 17 1.184 -3.647 2.204 1.00 0.00 C ATOM 0 H THR A 17 2.046 -1.117 0.612 1.00 0.00 H new ATOM 0 HA THR A 17 3.672 -2.296 2.789 1.00 0.00 H new ATOM 0 HB THR A 17 3.157 -4.414 1.985 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.825 -3.186 -0.364 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.691 -4.599 2.005 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.306 -3.519 3.280 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.576 -2.834 1.808 1.00 0.00 H new ATOM 246 N THR A 18 5.671 -1.896 1.384 1.00 0.00 N ATOM 247 CA THR A 18 6.904 -1.807 0.609 1.00 0.00 C ATOM 248 C THR A 18 7.720 -3.090 0.736 1.00 0.00 C ATOM 249 O THR A 18 7.999 -3.760 -0.258 1.00 0.00 O ATOM 250 CB THR A 18 7.736 -0.611 1.075 1.00 0.00 C ATOM 251 OG1 THR A 18 8.352 -0.881 2.322 1.00 0.00 O ATOM 252 CG2 THR A 18 6.926 0.658 1.229 1.00 0.00 C ATOM 0 H THR A 18 5.772 -1.643 2.367 1.00 0.00 H new ATOM 0 HA THR A 18 6.638 -1.670 -0.439 1.00 0.00 H new ATOM 0 HB THR A 18 8.480 -0.456 0.293 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.880 -0.104 2.601 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.577 1.467 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.479 0.923 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.138 0.500 1.965 1.00 0.00 H new