USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 hydrogens (2 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -16.556 -14.151 -4.497 1.00 0.00 N ATOM 2 CA TRP A 1 -16.227 -12.754 -4.161 1.00 0.00 C ATOM 3 C TRP A 1 -14.725 -12.523 -4.056 1.00 0.00 C ATOM 4 O TRP A 1 -14.090 -12.997 -3.118 1.00 0.00 O ATOM 5 CB TRP A 1 -16.959 -12.290 -2.899 1.00 0.00 C ATOM 6 CG TRP A 1 -16.481 -10.989 -2.334 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.802 -9.765 -2.803 1.00 0.00 C ATOM 8 CD2 TRP A 1 -15.550 -10.754 -1.234 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.151 -8.798 -2.072 1.00 0.00 N ATOM 10 CE2 TRP A 1 -15.362 -9.351 -1.088 1.00 0.00 C ATOM 11 CE3 TRP A 1 -14.861 -11.584 -0.330 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -14.519 -8.800 -0.114 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -14.018 -11.044 0.654 1.00 0.00 C ATOM 14 CH2 TRP A 1 -13.840 -9.657 0.762 1.00 0.00 C ATOM 0 H1 TRP A 1 -17.589 -14.260 -4.558 1.00 0.00 H new ATOM 0 H2 TRP A 1 -16.128 -14.398 -5.412 1.00 0.00 H new ATOM 0 H3 TRP A 1 -16.184 -14.782 -3.759 1.00 0.00 H new ATOM 0 HA TRP A 1 -16.581 -12.140 -4.989 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -18.022 -12.202 -3.125 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -16.858 -13.060 -2.134 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -17.470 -9.573 -3.629 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -16.242 -7.796 -2.238 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.983 -12.655 -0.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -14.394 -7.730 -0.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -13.501 -11.704 1.335 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -13.183 -9.252 1.517 1.00 0.00 H new ATOM 27 N ASP A 2 -14.164 -11.789 -5.022 1.00 0.00 N ATOM 28 CA ASP A 2 -12.757 -11.413 -5.029 1.00 0.00 C ATOM 29 C ASP A 2 -12.514 -10.182 -5.906 1.00 0.00 C ATOM 30 O ASP A 2 -11.986 -10.303 -7.013 1.00 0.00 O ATOM 31 CB ASP A 2 -11.891 -12.604 -5.451 1.00 0.00 C ATOM 32 CG ASP A 2 -10.417 -12.230 -5.591 1.00 0.00 C ATOM 33 OD1 ASP A 2 -10.014 -11.209 -4.986 1.00 0.00 O1- ATOM 34 OD2 ASP A 2 -9.706 -12.970 -6.305 1.00 0.00 O ATOM 0 H ASP A 2 -14.684 -11.438 -5.827 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.466 -11.135 -4.016 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.992 -13.402 -4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.255 -12.997 -6.400 1.00 0.00 H new ATOM 39 N PRO A 3 -12.897 -8.991 -5.432 1.00 0.00 N ATOM 40 CA PRO A 3 -12.788 -7.752 -6.183 1.00 0.00 C ATOM 41 C PRO A 3 -11.345 -7.255 -6.275 1.00 0.00 C ATOM 42 O PRO A 3 -11.012 -6.539 -7.219 1.00 0.00 O ATOM 43 CB PRO A 3 -13.661 -6.762 -5.413 1.00 0.00 C ATOM 44 CG PRO A 3 -13.547 -7.245 -3.967 1.00 0.00 C ATOM 45 CD PRO A 3 -13.491 -8.761 -4.128 1.00 0.00 C ATOM 0 HA PRO A 3 -13.108 -7.881 -7.217 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -13.303 -5.738 -5.525 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.693 -6.779 -5.763 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.654 -6.856 -3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -14.401 -6.932 -3.366 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.894 -9.218 -3.339 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.487 -9.199 -4.068 1.00 0.00 H new ATOM 53 N TYR A 4 -10.488 -7.617 -5.314 1.00 0.00 N ATOM 54 CA TYR A 4 -9.097 -7.171 -5.295 1.00 0.00 C ATOM 55 C TYR A 4 -8.139 -7.947 -4.395 1.00 0.00 C ATOM 56 O TYR A 4 -7.028 -8.274 -4.807 1.00 0.00 O ATOM 57 CB TYR A 4 -9.019 -5.672 -4.985 1.00 0.00 C ATOM 58 CG TYR A 4 -9.967 -5.222 -3.893 1.00 0.00 C ATOM 59 CD1 TYR A 4 -9.673 -5.500 -2.552 1.00 0.00 C ATOM 60 CD2 TYR A 4 -11.144 -4.532 -4.217 1.00 0.00 C ATOM 61 CE1 TYR A 4 -10.557 -5.128 -1.536 1.00 0.00 C ATOM 62 CE2 TYR A 4 -12.030 -4.136 -3.203 1.00 0.00 C ATOM 63 CZ TYR A 4 -11.741 -4.437 -1.855 1.00 0.00 C ATOM 64 OH TYR A 4 -12.603 -4.062 -0.866 1.00 0.00 O ATOM 0 H TYR A 4 -10.740 -8.224 -4.534 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.743 -7.384 -6.304 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.999 -5.424 -4.692 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -9.235 -5.111 -5.894 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.753 -6.007 -2.301 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.369 -4.305 -5.249 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.332 -5.370 -0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -12.934 -3.601 -3.455 1.00 0.00 H new ATOM 0 HH TYR A 4 -13.369 -3.594 -1.260 1.00 0.00 H new ATOM 74 N PHE A 5 -8.580 -8.238 -3.166 1.00 0.00 N ATOM 75 CA PHE A 5 -7.787 -8.883 -2.130 1.00 0.00 C ATOM 76 C PHE A 5 -8.542 -9.794 -1.166 1.00 0.00 C ATOM 77 O PHE A 5 -8.219 -9.848 0.019 1.00 0.00 O ATOM 78 CB PHE A 5 -6.810 -7.924 -1.436 1.00 0.00 C ATOM 79 CG PHE A 5 -5.513 -7.700 -2.175 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.566 -8.731 -2.207 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.243 -6.479 -2.812 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.333 -8.537 -2.845 1.00 0.00 C ATOM 83 CE2 PHE A 5 -4.013 -6.289 -3.463 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.056 -7.316 -3.474 1.00 0.00 C ATOM 0 H PHE A 5 -9.529 -8.022 -2.862 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.179 -9.593 -2.691 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.304 -6.962 -1.297 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.584 -8.313 -0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.786 -9.679 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.978 -5.688 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.597 -9.328 -2.852 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.803 -5.351 -3.956 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.107 -7.165 -3.967 1.00 0.00 H new ATOM 94 N ALA A 6 -9.549 -10.512 -1.660 1.00 0.00 N ATOM 95 CA ALA A 6 -10.328 -11.414 -0.828 1.00 0.00 C ATOM 96 C ALA A 6 -9.522 -12.666 -0.477 1.00 0.00 C ATOM 97 O ALA A 6 -9.799 -13.750 -0.987 1.00 0.00 O ATOM 98 CB ALA A 6 -11.613 -11.791 -1.555 1.00 0.00 C ATOM 0 H ALA A 6 -9.842 -10.483 -2.637 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.578 -10.908 0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.198 -12.468 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.194 -10.891 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.368 -12.284 -2.495 1.00 0.00 H new ATOM 104 N GLY A 7 -8.525 -12.523 0.399 1.00 0.00 N ATOM 105 CA GLY A 7 -7.727 -13.645 0.853 1.00 0.00 C ATOM 106 C GLY A 7 -6.592 -14.002 -0.105 1.00 0.00 C ATOM 107 O GLY A 7 -5.828 -14.930 0.153 1.00 0.00 O ATOM 0 H GLY A 7 -8.256 -11.628 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.308 -13.412 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.373 -14.514 0.981 1.00 0.00 H new ATOM 111 N VAL A 8 -6.472 -13.270 -1.216 1.00 0.00 N ATOM 112 CA VAL A 8 -5.470 -13.541 -2.244 1.00 0.00 C ATOM 113 C VAL A 8 -4.037 -13.227 -1.820 1.00 0.00 C ATOM 114 O VAL A 8 -3.097 -13.629 -2.500 1.00 0.00 O ATOM 115 CB VAL A 8 -5.854 -12.856 -3.558 1.00 0.00 C ATOM 116 CG1 VAL A 8 -5.086 -13.457 -4.737 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.345 -13.013 -3.841 1.00 0.00 C ATOM 0 H VAL A 8 -7.070 -12.471 -1.426 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.472 -14.619 -2.402 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.603 -11.801 -3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.378 -12.952 -5.657 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.015 -13.329 -4.577 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.316 -14.519 -4.818 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.591 -12.517 -4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.592 -14.072 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.919 -12.562 -3.031 1.00 0.00 H new ATOM 127 N LYS A 9 -3.839 -12.518 -0.701 1.00 0.00 N ATOM 128 CA LYS A 9 -2.491 -12.235 -0.228 1.00 0.00 C ATOM 129 C LYS A 9 -1.766 -13.531 0.139 1.00 0.00 C ATOM 130 O LYS A 9 -0.558 -13.512 0.368 1.00 0.00 O ATOM 131 CB LYS A 9 -2.516 -11.270 0.960 1.00 0.00 C ATOM 132 CG LYS A 9 -3.159 -9.931 0.587 1.00 0.00 C ATOM 133 CD LYS A 9 -3.045 -8.922 1.733 1.00 0.00 C ATOM 134 CE LYS A 9 -3.760 -9.425 2.989 1.00 0.00 C ATOM 135 NZ LYS A 9 -3.684 -8.427 4.073 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.586 -12.138 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.943 -11.753 -1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.068 -11.722 1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.499 -11.100 1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.677 -9.529 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.209 -10.086 0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.994 -8.741 1.958 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.474 -7.968 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.804 -9.638 2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.309 -10.361 3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.176 -8.790 4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.687 -8.243 4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.135 -7.543 3.763 1.00 0.00 H new ATOM 149 N LYS A 10 -2.498 -14.652 0.194 1.00 0.00 N ATOM 150 CA LYS A 10 -1.930 -15.969 0.412 1.00 0.00 C ATOM 151 C LYS A 10 -0.967 -16.332 -0.719 1.00 0.00 C ATOM 152 O LYS A 10 0.017 -17.034 -0.498 1.00 0.00 O ATOM 153 CB LYS A 10 -3.091 -16.964 0.493 1.00 0.00 C ATOM 154 CG LYS A 10 -2.617 -18.418 0.555 1.00 0.00 C ATOM 155 CD LYS A 10 -3.814 -19.371 0.630 1.00 0.00 C ATOM 156 CE LYS A 10 -4.710 -19.225 -0.601 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.830 -20.182 -0.560 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.512 -14.659 0.086 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.355 -15.992 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.692 -16.744 1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.738 -16.833 -0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.016 -18.648 -0.325 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.976 -18.561 1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.460 -20.399 0.707 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.392 -19.165 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.099 -18.208 -0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.122 -19.388 -1.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.421 -20.061 -1.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.457 -21.152 -0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.403 -20.009 0.290 1.00 0.00 H new ATOM 171 N LEU A 11 -1.254 -15.851 -1.934 1.00 0.00 N ATOM 172 CA LEU A 11 -0.392 -16.072 -3.085 1.00 0.00 C ATOM 173 C LEU A 11 0.698 -15.008 -3.125 1.00 0.00 C ATOM 174 O LEU A 11 1.845 -15.311 -3.448 1.00 0.00 O ATOM 175 CB LEU A 11 -1.228 -15.981 -4.369 1.00 0.00 C ATOM 176 CG LEU A 11 -1.853 -17.312 -4.788 1.00 0.00 C ATOM 177 CD1 LEU A 11 -0.758 -18.299 -5.187 1.00 0.00 C ATOM 178 CD2 LEU A 11 -2.715 -17.907 -3.678 1.00 0.00 C ATOM 0 H LEU A 11 -2.088 -15.301 -2.139 1.00 0.00 H new ATOM 0 HA LEU A 11 0.065 -17.058 -3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.020 -15.246 -4.225 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.597 -15.615 -5.179 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.501 -17.121 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.211 -19.245 -5.484 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.188 -17.892 -6.022 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.092 -18.466 -4.340 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.141 -18.852 -4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.101 -18.080 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.519 -17.214 -3.431 1.00 0.00 H new ATOM 190 N THR A 12 0.350 -13.761 -2.798 1.00 0.00 N ATOM 191 CA THR A 12 1.315 -12.674 -2.871 1.00 0.00 C ATOM 192 C THR A 12 2.377 -12.681 -1.778 1.00 0.00 C ATOM 193 O THR A 12 3.477 -12.174 -1.988 1.00 0.00 O ATOM 194 CB THR A 12 0.638 -11.309 -3.033 1.00 0.00 C ATOM 195 OG1 THR A 12 0.356 -10.761 -1.764 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.658 -11.399 -3.839 1.00 0.00 C ATOM 0 H THR A 12 -0.581 -13.486 -2.485 1.00 0.00 H new ATOM 0 HA THR A 12 1.878 -12.866 -3.784 1.00 0.00 H new ATOM 0 HB THR A 12 1.330 -10.668 -3.579 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.075 -9.888 -1.873 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.101 -10.407 -3.927 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.442 -11.789 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.356 -12.065 -3.332 1.00 0.00 H new ATOM 204 N LYS A 13 2.070 -13.247 -0.607 1.00 0.00 N ATOM 205 CA LYS A 13 3.033 -13.327 0.483 1.00 0.00 C ATOM 206 C LYS A 13 4.212 -14.209 0.077 1.00 0.00 C ATOM 207 O LYS A 13 5.332 -13.991 0.536 1.00 0.00 O ATOM 208 CB LYS A 13 2.326 -13.868 1.731 1.00 0.00 C ATOM 209 CG LYS A 13 3.266 -14.050 2.927 1.00 0.00 C ATOM 210 CD LYS A 13 3.943 -12.744 3.357 1.00 0.00 C ATOM 211 CE LYS A 13 2.903 -11.691 3.752 1.00 0.00 C ATOM 212 NZ LYS A 13 3.549 -10.464 4.252 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.160 -13.655 -0.394 1.00 0.00 H new ATOM 0 HA LYS A 13 3.429 -12.337 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.522 -13.186 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.863 -14.826 1.492 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.702 -14.455 3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.031 -14.784 2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.609 -12.935 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.559 -12.364 2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.279 -11.451 2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.244 -12.097 4.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.820 -9.769 4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.125 -10.691 5.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.158 -10.065 3.510 1.00 0.00 H new ATOM 226 N ALA A 14 3.963 -15.205 -0.782 1.00 0.00 N ATOM 227 CA ALA A 14 5.018 -16.078 -1.273 1.00 0.00 C ATOM 228 C ALA A 14 5.828 -15.388 -2.372 1.00 0.00 C ATOM 229 O ALA A 14 7.013 -15.675 -2.530 1.00 0.00 O ATOM 230 CB ALA A 14 4.388 -17.364 -1.812 1.00 0.00 C ATOM 0 H ALA A 14 3.036 -15.421 -1.148 1.00 0.00 H new ATOM 0 HA ALA A 14 5.697 -16.314 -0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.171 -18.025 -2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.840 -17.863 -1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.704 -17.121 -2.625 1.00 0.00 H new ATOM 236 N ILE A 15 5.209 -14.484 -3.133 1.00 0.00 N ATOM 237 CA ILE A 15 5.888 -13.779 -4.207 1.00 0.00 C ATOM 238 C ILE A 15 6.780 -12.675 -3.650 1.00 0.00 C ATOM 239 O ILE A 15 7.859 -12.429 -4.179 1.00 0.00 O ATOM 240 CB ILE A 15 4.850 -13.222 -5.190 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.137 -14.391 -5.883 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.513 -12.317 -6.231 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.965 -13.917 -6.743 1.00 0.00 C ATOM 0 H ILE A 15 4.229 -14.225 -3.019 1.00 0.00 H new ATOM 0 HA ILE A 15 6.534 -14.475 -4.743 1.00 0.00 H new ATOM 0 HB ILE A 15 4.125 -12.623 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.849 -14.932 -6.506 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.775 -15.092 -5.131 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.756 -11.935 -6.916 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.002 -11.482 -5.729 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.254 -12.888 -6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.489 -14.777 -7.215 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.239 -13.399 -6.116 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.330 -13.237 -7.512 1.00 0.00 H new ATOM 255 N LEU A 16 6.346 -12.006 -2.579 1.00 0.00 N ATOM 256 CA LEU A 16 7.137 -10.948 -1.970 1.00 0.00 C ATOM 257 C LEU A 16 8.416 -11.516 -1.358 1.00 0.00 C ATOM 258 O LEU A 16 9.374 -10.775 -1.142 1.00 0.00 O ATOM 259 CB LEU A 16 6.297 -10.231 -0.909 1.00 0.00 C ATOM 260 CG LEU A 16 5.162 -9.408 -1.536 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.225 -8.915 -0.438 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.716 -8.193 -2.283 1.00 0.00 C ATOM 0 H LEU A 16 5.452 -12.182 -2.120 1.00 0.00 H new ATOM 0 HA LEU A 16 7.427 -10.230 -2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.876 -10.965 -0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.939 -9.575 -0.321 1.00 0.00 H new ATOM 0 HG LEU A 16 4.627 -10.047 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.419 -8.331 -0.882 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.804 -9.769 0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.781 -8.292 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.892 -7.627 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.266 -7.558 -1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.385 -8.527 -3.076 1.00 0.00 H new ATOM 274 N ALA A 17 8.448 -12.823 -1.078 1.00 0.00 N ATOM 275 CA ALA A 17 9.650 -13.480 -0.596 1.00 0.00 C ATOM 276 C ALA A 17 10.603 -13.774 -1.751 1.00 0.00 C ATOM 277 O ALA A 17 11.819 -13.784 -1.567 1.00 0.00 O ATOM 278 CB ALA A 17 9.261 -14.773 0.115 1.00 0.00 C ATOM 0 H ALA A 17 7.645 -13.444 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 17 10.164 -12.821 0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.159 -15.272 0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.607 -14.543 0.956 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.739 -15.429 -0.582 1.00 0.00 H new ATOM 284 N VAL A 18 10.057 -14.019 -2.949 1.00 0.00 N ATOM 285 CA VAL A 18 10.868 -14.286 -4.130 1.00 0.00 C ATOM 286 C VAL A 18 11.432 -12.966 -4.654 1.00 0.00 C ATOM 287 O VAL A 18 12.536 -12.933 -5.194 1.00 0.00 O ATOM 288 CB VAL A 18 9.997 -14.963 -5.195 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.725 -15.078 -6.534 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.617 -16.367 -4.731 1.00 0.00 C ATOM 0 H VAL A 18 9.052 -14.036 -3.120 1.00 0.00 H new ATOM 0 HA VAL A 18 11.696 -14.950 -3.881 1.00 0.00 H new ATOM 0 HB VAL A 18 9.109 -14.345 -5.332 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.074 -15.563 -7.262 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.990 -14.083 -6.891 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.631 -15.670 -6.406 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.998 -16.846 -5.490 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.521 -16.956 -4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.060 -16.303 -3.796 1.00 0.00 H new ATOM 300 N ARG A 19 10.677 -11.875 -4.493 1.00 0.00 N ATOM 301 CA ARG A 19 11.121 -10.540 -4.879 1.00 0.00 C ATOM 302 C ARG A 19 12.072 -9.934 -3.845 1.00 0.00 C ATOM 303 O ARG A 19 12.493 -8.789 -4.005 1.00 0.00 O ATOM 304 CB ARG A 19 9.910 -9.626 -5.109 1.00 0.00 C ATOM 305 CG ARG A 19 9.006 -10.116 -6.244 1.00 0.00 C ATOM 306 CD ARG A 19 9.733 -10.092 -7.588 1.00 0.00 C ATOM 307 NE ARG A 19 8.829 -10.496 -8.669 1.00 0.00 N ATOM 308 CZ ARG A 19 9.103 -11.424 -9.591 1.00 0.00 C ATOM 309 NH1 ARG A 19 10.268 -12.070 -9.595 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 8.200 -11.715 -10.523 1.00 0.00 N ATOM 0 H ARG A 19 9.740 -11.897 -4.090 1.00 0.00 H new ATOM 0 HA ARG A 19 11.678 -10.630 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.329 -9.562 -4.189 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.258 -8.619 -5.337 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.668 -11.130 -6.030 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.116 -9.489 -6.299 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.117 -9.091 -7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.592 -10.762 -7.555 1.00 0.00 H new ATOM 0 HE ARG A 19 7.921 -10.033 -8.722 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.970 -11.860 -8.886 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.458 -12.775 -10.307 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.302 -11.231 -10.532 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.405 -12.423 -11.229 1.00 0.00 H new ATOM 324 N ALA A 20 12.408 -10.695 -2.796 1.00 0.00 N ATOM 325 CA ALA A 20 13.308 -10.259 -1.740 1.00 0.00 C ATOM 326 C ALA A 20 12.858 -8.952 -1.076 1.00 0.00 C ATOM 327 O ALA A 20 13.673 -8.217 -0.516 1.00 0.00 O ATOM 328 CB ALA A 20 14.740 -10.191 -2.279 1.00 0.00 C ATOM 0 H ALA A 20 12.054 -11.642 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 20 13.280 -10.999 -0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 20 15.412 -9.864 -1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.044 -11.177 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 20 14.784 -9.483 -3.107 1.00 0.00 H new HETATM 334 N NH2 A 21 11.561 -8.650 -1.134 1.00 0.00 N TER 337 NH2 A 21