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= -0.0879 X(o=-0.088,f=-0.014) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.275 -3.097 -2.849 1.00 0.00 N ATOM 50 CA ARG A 6 1.836 -2.921 -2.998 1.00 0.00 C ATOM 51 C ARG A 6 1.329 -1.790 -2.110 1.00 0.00 C ATOM 52 O ARG A 6 1.067 -1.987 -0.923 1.00 0.00 O ATOM 53 CB ARG A 6 1.105 -4.224 -2.661 1.00 0.00 C ATOM 54 CG ARG A 6 0.667 -5.007 -3.888 1.00 0.00 C ATOM 55 CD ARG A 6 0.109 -6.369 -3.509 1.00 0.00 C ATOM 56 NE ARG A 6 0.315 -7.358 -4.565 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.439 -7.441 -5.659 1.00 0.00 C ATOM 58 NH1 ARG A 6 -1.447 -6.598 -5.845 1.00 0.00 N ATOM 59 NH2 ARG A 6 -0.183 -8.369 -6.571 1.00 0.00 N ATOM 0 HA ARG A 6 1.632 -2.657 -4.036 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.758 -4.851 -2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.229 -3.994 -2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.090 -4.441 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.515 -5.134 -4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.586 -6.714 -2.591 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.957 -6.279 -3.300 1.00 0.00 H new ATOM 0 HE ARG A 6 1.081 -8.023 -4.458 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.648 -5.881 -5.148 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.021 -6.667 -6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.591 -9.019 -6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.760 -8.433 -7.409 1.00 0.00 H new ATOM 73 N ILE A 7 1.192 -0.604 -2.695 1.00 0.00 N ATOM 74 CA ILE A 7 0.715 0.562 -1.961 1.00 0.00 C ATOM 75 C ILE A 7 -0.663 0.987 -2.457 1.00 0.00 C ATOM 76 O ILE A 7 -0.810 1.449 -3.589 1.00 0.00 O ATOM 77 CB ILE A 7 1.683 1.756 -2.093 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.135 1.270 -2.148 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.486 2.726 -0.938 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.695 1.208 -3.553 1.00 0.00 C ATOM 0 H ILE A 7 1.405 -0.426 -3.676 1.00 0.00 H new ATOM 0 HA ILE A 7 0.657 0.272 -0.912 1.00 0.00 H new ATOM 0 HB ILE A 7 1.463 2.278 -3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.756 1.934 -1.546 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.196 0.280 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.176 3.563 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.461 3.097 -0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.680 2.214 0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.726 0.856 -3.519 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.097 0.522 -4.153 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.665 2.201 -4.001 1.00 0.00 H new ATOM 92 N HIS A 8 -1.673 0.825 -1.608 1.00 0.00 N ATOM 93 CA HIS A 8 -3.039 1.189 -1.969 1.00 0.00 C ATOM 94 C HIS A 8 -3.656 2.117 -0.927 1.00 0.00 C ATOM 95 O HIS A 8 -3.647 1.820 0.268 1.00 0.00 O ATOM 96 CB HIS A 8 -3.900 -0.066 -2.125 1.00 0.00 C ATOM 97 CG HIS A 8 -3.234 -1.156 -2.906 1.00 0.00 C ATOM 98 ND1 HIS A 8 -3.159 -2.460 -2.464 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.611 -1.131 -4.108 1.00 0.00 C ATOM 100 CE1 HIS A 8 -2.517 -3.189 -3.360 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.175 -2.406 -4.366 1.00 0.00 N ATOM 0 H HIS A 8 -1.572 0.445 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.003 1.719 -2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.158 -0.445 -1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.835 0.203 -2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.481 -0.268 -4.745 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.308 -4.246 -3.282 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.668 -2.701 -5.201 1.00 0.00 H new ATOM 110 N ILE A 9 -4.196 3.239 -1.390 1.00 0.00 N ATOM 111 CA ILE A 9 -4.825 4.211 -0.501 1.00 0.00 C ATOM 112 C ILE A 9 -6.296 4.395 -0.851 1.00 0.00 C ATOM 113 O ILE A 9 -6.645 4.615 -2.011 1.00 0.00 O ATOM 114 CB ILE A 9 -4.118 5.581 -0.558 1.00 0.00 C ATOM 115 CG1 ILE A 9 -3.729 5.932 -2.000 1.00 0.00 C ATOM 116 CG2 ILE A 9 -2.898 5.587 0.351 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.492 5.212 -2.496 1.00 0.00 C ATOM 0 H ILE A 9 -4.211 3.499 -2.376 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.737 3.815 0.511 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.812 6.343 -0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.564 5.694 -2.659 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.564 7.007 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.411 6.561 0.299 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.208 5.390 1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.200 4.814 0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.283 5.513 -3.522 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.643 5.468 -1.862 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.659 4.135 -2.461 1.00 0.00 H new ATOM 129 N GLY A 10 -7.157 4.302 0.157 1.00 0.00 N ATOM 130 CA GLY A 10 -8.582 4.457 -0.071 1.00 0.00 C ATOM 131 C GLY A 10 -9.272 5.234 1.034 1.00 0.00 C ATOM 132 O GLY A 10 -8.658 6.089 1.673 1.00 0.00 O ATOM 0 H GLY A 10 -6.894 4.122 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.740 4.967 -1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.041 3.472 -0.158 1.00 0.00 H new ATOM 136 N PRO A 11 -10.564 4.955 1.285 1.00 0.00 N ATOM 137 CA PRO A 11 -11.339 5.638 2.327 1.00 0.00 C ATOM 138 C PRO A 11 -10.811 5.328 3.722 1.00 0.00 C ATOM 139 O PRO A 11 -11.422 4.569 4.476 1.00 0.00 O ATOM 140 CB PRO A 11 -12.762 5.082 2.153 1.00 0.00 C ATOM 141 CG PRO A 11 -12.772 4.427 0.813 1.00 0.00 C ATOM 142 CD PRO A 11 -11.369 3.952 0.575 1.00 0.00 C ATOM 0 HA PRO A 11 -11.286 6.722 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.004 4.368 2.941 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.504 5.879 2.206 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.475 3.594 0.791 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.083 5.128 0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.208 2.949 0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.128 3.917 -0.487 1.00 0.00 H new ATOM 150 N GLY A 12 -9.667 5.912 4.059 1.00 0.00 N ATOM 151 CA GLY A 12 -9.073 5.676 5.360 1.00 0.00 C ATOM 152 C GLY A 12 -8.537 4.265 5.495 1.00 0.00 C ATOM 153 O GLY A 12 -8.428 3.736 6.601 1.00 0.00 O ATOM 0 H GLY A 12 -9.141 6.544 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.264 6.388 5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.817 5.856 6.136 1.00 0.00 H new ATOM 157 N ARG A 13 -8.198 3.654 4.361 1.00 0.00 N ATOM 158 CA ARG A 13 -7.665 2.296 4.350 1.00 0.00 C ATOM 159 C ARG A 13 -6.215 2.295 3.873 1.00 0.00 C ATOM 160 O ARG A 13 -5.922 1.901 2.744 1.00 0.00 O ATOM 161 CB ARG A 13 -8.512 1.361 3.467 1.00 0.00 C ATOM 162 CG ARG A 13 -9.559 2.064 2.609 1.00 0.00 C ATOM 163 CD ARG A 13 -10.934 2.057 3.266 1.00 0.00 C ATOM 164 NE ARG A 13 -10.861 2.052 4.727 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.868 1.690 5.518 1.00 0.00 C ATOM 166 NH1 ARG A 13 -13.027 1.307 4.996 1.00 0.00 N ATOM 167 NH2 ARG A 13 -11.717 1.713 6.835 1.00 0.00 N ATOM 0 H ARG A 13 -8.284 4.080 3.438 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.705 1.920 5.372 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.845 0.799 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.015 0.637 4.108 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.249 3.093 2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.619 1.575 1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.494 2.933 2.937 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.488 1.180 2.931 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.987 2.343 5.165 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.149 1.289 3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.795 1.031 5.607 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.829 2.008 7.241 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.489 1.436 7.442 1.00 0.00 H new ATOM 181 N ALA A 14 -5.315 2.742 4.741 1.00 0.00 N ATOM 182 CA ALA A 14 -3.897 2.799 4.412 1.00 0.00 C ATOM 183 C ALA A 14 -3.322 1.403 4.195 1.00 0.00 C ATOM 184 O ALA A 14 -3.003 0.698 5.152 1.00 0.00 O ATOM 185 CB ALA A 14 -3.130 3.522 5.509 1.00 0.00 C ATOM 0 H ALA A 14 -5.543 3.071 5.679 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.790 3.354 3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.072 3.557 5.250 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.513 4.537 5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.255 2.990 6.452 1.00 0.00 H new ATOM 191 N PHE A 15 -3.188 1.014 2.932 1.00 0.00 N ATOM 192 CA PHE A 15 -2.645 -0.295 2.589 1.00 0.00 C ATOM 193 C PHE A 15 -1.242 -0.158 2.004 1.00 0.00 C ATOM 194 O PHE A 15 -0.955 -0.665 0.919 1.00 0.00 O ATOM 195 CB PHE A 15 -3.564 -1.009 1.594 1.00 0.00 C ATOM 196 CG PHE A 15 -4.836 -1.517 2.212 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.807 -2.234 3.398 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.058 -1.278 1.607 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.974 -2.704 3.968 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.230 -1.745 2.172 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.188 -2.459 3.355 1.00 0.00 C ATOM 0 H PHE A 15 -3.448 1.586 2.129 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.584 -0.890 3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.812 -0.323 0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.025 -1.846 1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.861 -2.427 3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.096 -0.720 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.938 -3.262 4.892 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.177 -1.552 1.690 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.102 -2.825 3.799 1.00 0.00 H new ATOM 211 N TYR A 16 -0.374 0.534 2.734 1.00 0.00 N ATOM 212 CA TYR A 16 1.001 0.747 2.298 1.00 0.00 C ATOM 213 C TYR A 16 1.906 -0.375 2.799 1.00 0.00 C ATOM 214 O TYR A 16 2.190 -0.469 3.993 1.00 0.00 O ATOM 215 CB TYR A 16 1.508 2.098 2.808 1.00 0.00 C ATOM 216 CG TYR A 16 2.608 2.706 1.966 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.633 1.923 1.446 1.00 0.00 C ATOM 218 CD2 TYR A 16 2.622 4.068 1.693 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.638 2.480 0.682 1.00 0.00 C ATOM 220 CE2 TYR A 16 3.625 4.633 0.927 1.00 0.00 C ATOM 221 CZ TYR A 16 4.629 3.835 0.424 1.00 0.00 C ATOM 222 OH TYR A 16 5.630 4.392 -0.339 1.00 0.00 O ATOM 0 H TYR A 16 -0.600 0.958 3.634 1.00 0.00 H new ATOM 0 HA TYR A 16 1.022 0.745 1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.671 2.795 2.850 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.872 1.975 3.828 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.643 0.861 1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.836 4.696 2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.428 1.858 0.288 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.621 5.694 0.724 1.00 0.00 H new ATOM 0 HH TYR A 16 5.476 5.356 -0.427 1.00 0.00 H new ATOM 232 N THR A 17 2.356 -1.223 1.879 1.00 0.00 N ATOM 233 CA THR A 17 3.229 -2.337 2.230 1.00 0.00 C ATOM 234 C THR A 17 4.393 -2.448 1.251 1.00 0.00 C ATOM 235 O THR A 17 4.221 -2.880 0.112 1.00 0.00 O ATOM 236 CB THR A 17 2.437 -3.645 2.255 1.00 0.00 C ATOM 237 OG1 THR A 17 3.311 -4.759 2.320 1.00 0.00 O ATOM 238 CG2 THR A 17 1.547 -3.829 1.045 1.00 0.00 C ATOM 0 H THR A 17 2.131 -1.160 0.886 1.00 0.00 H new ATOM 0 HA THR A 17 3.634 -2.149 3.224 1.00 0.00 H new ATOM 0 HB THR A 17 1.807 -3.585 3.143 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.786 -5.586 2.337 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.014 -4.776 1.126 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.828 -3.011 0.994 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.157 -3.832 0.142 1.00 0.00 H new ATOM 246 N THR A 18 5.579 -2.056 1.706 1.00 0.00 N ATOM 247 CA THR A 18 6.777 -2.108 0.878 1.00 0.00 C ATOM 248 C THR A 18 7.484 -3.451 1.025 1.00 0.00 C ATOM 249 O THR A 18 7.197 -4.217 1.944 1.00 0.00 O ATOM 250 CB THR A 18 7.730 -0.973 1.256 1.00 0.00 C ATOM 251 OG1 THR A 18 8.427 -1.281 2.451 1.00 0.00 O ATOM 252 CG2 THR A 18 7.029 0.353 1.462 1.00 0.00 C ATOM 0 H THR A 18 5.735 -1.697 2.648 1.00 0.00 H new ATOM 0 HA THR A 18 6.475 -1.990 -0.163 1.00 0.00 H new ATOM 0 HB THR A 18 8.414 -0.877 0.413 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.033 -0.544 2.676 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.762 1.115 1.728 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.522 0.643 0.542 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.298 0.257 2.265 1.00 0.00 H new