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 -40:sc= 0.0368 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -15.494 -15.272 -3.862 1.00 0.00 N ATOM 2 CA TRP A 1 -15.468 -14.023 -3.078 1.00 0.00 C ATOM 3 C TRP A 1 -14.206 -13.216 -3.356 1.00 0.00 C ATOM 4 O TRP A 1 -13.122 -13.580 -2.911 1.00 0.00 O ATOM 5 CB TRP A 1 -15.671 -14.306 -1.586 1.00 0.00 C ATOM 6 CG TRP A 1 -15.454 -13.145 -0.667 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.298 -12.100 -0.521 1.00 0.00 C ATOM 8 CD2 TRP A 1 -14.316 -12.859 0.207 1.00 0.00 C ATOM 9 NE1 TRP A 1 -15.766 -11.193 0.375 1.00 0.00 N ATOM 10 CE2 TRP A 1 -14.546 -11.613 0.861 1.00 0.00 C ATOM 11 CE3 TRP A 1 -13.128 -13.533 0.540 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -13.639 -11.059 1.767 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -12.214 -12.993 1.458 1.00 0.00 C ATOM 14 CH2 TRP A 1 -12.460 -11.755 2.069 1.00 0.00 C ATOM 0 H1 TRP A 1 -16.366 -15.797 -3.649 1.00 0.00 H new ATOM 0 H2 TRP A 1 -15.465 -15.046 -4.877 1.00 0.00 H new ATOM 0 H3 TRP A 1 -14.669 -15.855 -3.614 1.00 0.00 H new ATOM 0 HA TRP A 1 -16.305 -13.403 -3.399 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.686 -14.675 -1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -14.995 -15.109 -1.293 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -17.245 -11.990 -1.028 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -16.220 -10.320 0.644 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -12.914 -14.486 0.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -13.844 -10.105 2.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -11.312 -13.537 1.696 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -11.747 -11.341 2.767 1.00 0.00 H new ATOM 27 N ASP A 2 -14.350 -12.116 -4.105 1.00 0.00 N ATOM 28 CA ASP A 2 -13.241 -11.254 -4.502 1.00 0.00 C ATOM 29 C ASP A 2 -13.627 -9.779 -4.685 1.00 0.00 C ATOM 30 O ASP A 2 -13.406 -9.212 -5.756 1.00 0.00 O ATOM 31 CB ASP A 2 -12.506 -11.819 -5.726 1.00 0.00 C ATOM 32 CG ASP A 2 -13.433 -12.237 -6.871 1.00 0.00 C ATOM 33 OD1 ASP A 2 -14.632 -11.882 -6.831 1.00 0.00 O ATOM 34 OD2 ASP A 2 -12.927 -12.915 -7.792 1.00 0.00 O1- ATOM 0 H ASP A 2 -15.254 -11.799 -4.455 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.547 -11.257 -3.662 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.806 -11.069 -6.094 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.916 -12.682 -5.416 1.00 0.00 H new ATOM 39 N PRO A 3 -14.209 -9.146 -3.656 1.00 0.00 N ATOM 40 CA PRO A 3 -14.735 -7.788 -3.733 1.00 0.00 C ATOM 41 C PRO A 3 -13.640 -6.737 -3.937 1.00 0.00 C ATOM 42 O PRO A 3 -13.943 -5.620 -4.352 1.00 0.00 O ATOM 43 CB PRO A 3 -15.455 -7.568 -2.400 1.00 0.00 C ATOM 44 CG PRO A 3 -14.707 -8.493 -1.445 1.00 0.00 C ATOM 45 CD PRO A 3 -14.414 -9.696 -2.332 1.00 0.00 C ATOM 0 HA PRO A 3 -15.394 -7.678 -4.594 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -15.400 -6.528 -2.079 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.512 -7.826 -2.466 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.794 -8.035 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.313 -8.762 -0.580 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.531 -10.234 -1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.243 -10.404 -2.323 1.00 0.00 H new ATOM 53 N TYR A 4 -12.376 -7.073 -3.655 1.00 0.00 N ATOM 54 CA TYR A 4 -11.261 -6.160 -3.895 1.00 0.00 C ATOM 55 C TYR A 4 -9.904 -6.840 -4.045 1.00 0.00 C ATOM 56 O TYR A 4 -9.081 -6.411 -4.854 1.00 0.00 O ATOM 57 CB TYR A 4 -11.193 -5.095 -2.795 1.00 0.00 C ATOM 58 CG TYR A 4 -11.199 -5.673 -1.396 1.00 0.00 C ATOM 59 CD1 TYR A 4 -9.989 -6.107 -0.832 1.00 0.00 C ATOM 60 CD2 TYR A 4 -12.396 -5.782 -0.670 1.00 0.00 C ATOM 61 CE1 TYR A 4 -9.972 -6.673 0.450 1.00 0.00 C ATOM 62 CE2 TYR A 4 -12.380 -6.343 0.618 1.00 0.00 C ATOM 63 CZ TYR A 4 -11.172 -6.795 1.182 1.00 0.00 C ATOM 64 OH TYR A 4 -11.159 -7.343 2.428 1.00 0.00 O ATOM 0 H TYR A 4 -12.103 -7.973 -3.260 1.00 0.00 H new ATOM 0 HA TYR A 4 -11.471 -5.697 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.289 -4.501 -2.931 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.040 -4.417 -2.903 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -9.069 -6.004 -1.388 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.325 -5.436 -1.100 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.041 -7.015 0.877 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.299 -6.428 1.178 1.00 0.00 H new ATOM 0 HH TYR A 4 -12.069 -7.350 2.792 1.00 0.00 H new ATOM 74 N PHE A 5 -9.665 -7.900 -3.267 1.00 0.00 N ATOM 75 CA PHE A 5 -8.410 -8.638 -3.312 1.00 0.00 C ATOM 76 C PHE A 5 -8.674 -9.930 -2.543 1.00 0.00 C ATOM 77 O PHE A 5 -8.124 -10.970 -2.896 1.00 0.00 O ATOM 78 CB PHE A 5 -7.362 -7.836 -2.536 1.00 0.00 C ATOM 79 CG PHE A 5 -5.942 -8.077 -2.999 1.00 0.00 C ATOM 80 CD1 PHE A 5 -5.278 -9.267 -2.674 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.294 -7.094 -3.759 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.962 -9.474 -3.116 1.00 0.00 C ATOM 83 CE2 PHE A 5 -3.984 -7.301 -4.201 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.318 -8.489 -3.878 1.00 0.00 C ATOM 0 H PHE A 5 -10.337 -8.266 -2.592 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.068 -8.818 -4.331 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.589 -6.774 -2.629 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.437 -8.087 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.777 -10.023 -2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.807 -6.176 -4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.446 -10.390 -2.870 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.487 -6.545 -4.791 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.305 -8.647 -4.217 1.00 0.00 H new ATOM 94 N ALA A 6 -9.517 -9.876 -1.502 1.00 0.00 N ATOM 95 CA ALA A 6 -9.852 -11.048 -0.702 1.00 0.00 C ATOM 96 C ALA A 6 -8.589 -11.773 -0.221 1.00 0.00 C ATOM 97 O ALA A 6 -7.533 -11.157 -0.070 1.00 0.00 O ATOM 98 CB ALA A 6 -10.793 -11.943 -1.514 1.00 0.00 C ATOM 0 H ALA A 6 -9.980 -9.020 -1.197 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.373 -10.747 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.052 -12.825 -0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.700 -11.390 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.297 -12.252 -2.434 1.00 0.00 H new ATOM 104 N GLY A 7 -8.694 -13.081 0.019 1.00 0.00 N ATOM 105 CA GLY A 7 -7.607 -13.890 0.550 1.00 0.00 C ATOM 106 C GLY A 7 -6.480 -14.144 -0.453 1.00 0.00 C ATOM 107 O GLY A 7 -5.598 -14.953 -0.171 1.00 0.00 O ATOM 0 H GLY A 7 -9.549 -13.610 -0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.194 -13.395 1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.008 -14.848 0.882 1.00 0.00 H new ATOM 111 N VAL A 8 -6.490 -13.476 -1.614 1.00 0.00 N ATOM 112 CA VAL A 8 -5.461 -13.662 -2.636 1.00 0.00 C ATOM 113 C VAL A 8 -4.084 -13.298 -2.085 1.00 0.00 C ATOM 114 O VAL A 8 -3.066 -13.668 -2.669 1.00 0.00 O ATOM 115 CB VAL A 8 -5.818 -12.812 -3.862 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.729 -12.852 -4.934 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.115 -13.322 -4.489 1.00 0.00 C ATOM 0 H VAL A 8 -7.208 -12.797 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.421 -14.710 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.926 -11.786 -3.511 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.029 -12.235 -5.781 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.796 -12.470 -4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.584 -13.880 -5.267 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.362 -12.714 -5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.987 -14.360 -4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.922 -13.257 -3.759 1.00 0.00 H new ATOM 127 N LYS A 9 -4.024 -12.578 -0.958 1.00 0.00 N ATOM 128 CA LYS A 9 -2.756 -12.205 -0.338 1.00 0.00 C ATOM 129 C LYS A 9 -1.955 -13.435 0.099 1.00 0.00 C ATOM 130 O LYS A 9 -0.771 -13.311 0.414 1.00 0.00 O ATOM 131 CB LYS A 9 -3.003 -11.272 0.847 1.00 0.00 C ATOM 132 CG LYS A 9 -3.758 -10.010 0.414 1.00 0.00 C ATOM 133 CD LYS A 9 -4.004 -9.072 1.598 1.00 0.00 C ATOM 134 CE LYS A 9 -2.683 -8.594 2.208 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.921 -7.655 3.320 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.847 -12.242 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.161 -11.679 -1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.575 -11.796 1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.051 -10.992 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.186 -9.488 -0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.711 -10.290 -0.034 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.588 -8.212 1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.593 -9.587 2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.114 -9.451 2.567 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.079 -8.109 1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.010 -7.347 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.444 -6.827 2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.477 -8.128 4.061 1.00 0.00 H new ATOM 149 N LYS A 10 -2.573 -14.622 0.125 1.00 0.00 N ATOM 150 CA LYS A 10 -1.873 -15.848 0.493 1.00 0.00 C ATOM 151 C LYS A 10 -0.862 -16.224 -0.583 1.00 0.00 C ATOM 152 O LYS A 10 0.125 -16.898 -0.289 1.00 0.00 O ATOM 153 CB LYS A 10 -2.883 -16.979 0.705 1.00 0.00 C ATOM 154 CG LYS A 10 -3.566 -17.409 -0.591 1.00 0.00 C ATOM 155 CD LYS A 10 -4.666 -18.412 -0.251 1.00 0.00 C ATOM 156 CE LYS A 10 -5.583 -18.548 -1.461 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.653 -19.532 -1.217 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.558 -14.754 -0.106 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.332 -15.683 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.375 -17.837 1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.640 -16.656 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.988 -16.543 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.841 -17.858 -1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.232 -19.378 0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.232 -18.075 0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.024 -17.579 -1.696 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.999 -18.851 -2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.260 -19.601 -2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.231 -20.461 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.224 -19.229 -0.403 1.00 0.00 H new ATOM 171 N LEU A 11 -1.097 -15.793 -1.828 1.00 0.00 N ATOM 172 CA LEU A 11 -0.162 -16.028 -2.918 1.00 0.00 C ATOM 173 C LEU A 11 0.895 -14.928 -2.922 1.00 0.00 C ATOM 174 O LEU A 11 2.072 -15.190 -3.157 1.00 0.00 O ATOM 175 CB LEU A 11 -0.932 -16.055 -4.242 1.00 0.00 C ATOM 176 CG LEU A 11 -0.006 -16.187 -5.454 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.771 -17.502 -5.420 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.837 -16.144 -6.735 1.00 0.00 C ATOM 0 H LEU A 11 -1.934 -15.277 -2.100 1.00 0.00 H new ATOM 0 HA LEU A 11 0.339 -16.987 -2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.635 -16.888 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.520 -15.142 -4.336 1.00 0.00 H new ATOM 0 HG LEU A 11 0.703 -15.360 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.419 -17.564 -6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.377 -17.543 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.072 -18.338 -5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.179 -16.238 -7.599 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.552 -16.967 -6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.374 -15.197 -6.789 1.00 0.00 H new ATOM 190 N THR A 12 0.482 -13.687 -2.656 1.00 0.00 N ATOM 191 CA THR A 12 1.415 -12.569 -2.622 1.00 0.00 C ATOM 192 C THR A 12 2.439 -12.641 -1.494 1.00 0.00 C ATOM 193 O THR A 12 3.544 -12.122 -1.634 1.00 0.00 O ATOM 194 CB THR A 12 0.697 -11.216 -2.675 1.00 0.00 C ATOM 195 OG1 THR A 12 0.340 -10.801 -1.374 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.559 -11.270 -3.545 1.00 0.00 C ATOM 0 H THR A 12 -0.488 -13.436 -2.463 1.00 0.00 H new ATOM 0 HA THR A 12 2.002 -12.660 -3.536 1.00 0.00 H new ATOM 0 HB THR A 12 1.391 -10.502 -3.118 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.026 -11.573 -0.859 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.037 -10.290 -3.555 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.285 -11.551 -4.562 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.251 -12.007 -3.139 1.00 0.00 H new ATOM 204 N LYS A 13 2.082 -13.289 -0.381 1.00 0.00 N ATOM 205 CA LYS A 13 2.999 -13.479 0.734 1.00 0.00 C ATOM 206 C LYS A 13 4.189 -14.341 0.309 1.00 0.00 C ATOM 207 O LYS A 13 5.279 -14.208 0.862 1.00 0.00 O ATOM 208 CB LYS A 13 2.226 -14.115 1.893 1.00 0.00 C ATOM 209 CG LYS A 13 3.104 -14.422 3.111 1.00 0.00 C ATOM 210 CD LYS A 13 3.745 -13.155 3.680 1.00 0.00 C ATOM 211 CE LYS A 13 4.536 -13.508 4.940 1.00 0.00 C ATOM 212 NZ LYS A 13 5.190 -12.314 5.505 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.156 -13.691 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 13 3.402 -12.520 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.420 -13.445 2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.761 -15.038 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.502 -14.903 3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.884 -15.129 2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.404 -12.703 2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.976 -12.419 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.869 -13.947 5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.288 -14.261 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.720 -12.580 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.843 -11.911 4.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.468 -11.607 5.752 1.00 0.00 H new ATOM 226 N ALA A 14 3.982 -15.223 -0.676 1.00 0.00 N ATOM 227 CA ALA A 14 5.050 -16.053 -1.210 1.00 0.00 C ATOM 228 C ALA A 14 5.810 -15.324 -2.319 1.00 0.00 C ATOM 229 O ALA A 14 6.998 -15.563 -2.508 1.00 0.00 O ATOM 230 CB ALA A 14 4.443 -17.349 -1.746 1.00 0.00 C ATOM 0 H ALA A 14 3.075 -15.375 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 14 5.762 -16.277 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.234 -17.981 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.935 -17.875 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.726 -17.117 -2.534 1.00 0.00 H new ATOM 236 N ILE A 15 5.135 -14.431 -3.054 1.00 0.00 N ATOM 237 CA ILE A 15 5.763 -13.697 -4.149 1.00 0.00 C ATOM 238 C ILE A 15 6.707 -12.620 -3.622 1.00 0.00 C ATOM 239 O ILE A 15 7.761 -12.382 -4.209 1.00 0.00 O ATOM 240 CB ILE A 15 4.671 -13.100 -5.045 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.973 -14.241 -5.800 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.261 -12.093 -6.038 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.701 -13.772 -6.502 1.00 0.00 C ATOM 0 H ILE A 15 4.152 -14.202 -2.906 1.00 0.00 H new ATOM 0 HA ILE A 15 6.369 -14.383 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 15 3.951 -12.568 -4.423 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.659 -14.661 -6.536 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.727 -15.040 -5.101 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.464 -11.686 -6.660 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.744 -11.283 -5.491 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.995 -12.593 -6.670 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.242 -14.612 -7.023 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.003 -13.377 -5.764 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.949 -12.991 -7.221 1.00 0.00 H new ATOM 255 N LEU A 16 6.348 -11.965 -2.517 1.00 0.00 N ATOM 256 CA LEU A 16 7.203 -10.944 -1.927 1.00 0.00 C ATOM 257 C LEU A 16 8.477 -11.575 -1.359 1.00 0.00 C ATOM 258 O LEU A 16 9.436 -10.859 -1.080 1.00 0.00 O ATOM 259 CB LEU A 16 6.429 -10.196 -0.837 1.00 0.00 C ATOM 260 CG LEU A 16 5.774 -8.916 -1.377 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.747 -9.202 -2.468 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.072 -8.188 -0.232 1.00 0.00 C ATOM 0 H LEU A 16 5.474 -12.125 -2.017 1.00 0.00 H new ATOM 0 HA LEU A 16 7.499 -10.233 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.662 -10.850 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.105 -9.942 -0.021 1.00 0.00 H new ATOM 0 HG LEU A 16 6.566 -8.305 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.314 -8.264 -2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.233 -9.708 -3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.959 -9.839 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.606 -7.279 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.308 -8.836 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.801 -7.929 0.536 1.00 0.00 H new ATOM 274 N ALA A 17 8.499 -12.902 -1.188 1.00 0.00 N ATOM 275 CA ALA A 17 9.698 -13.607 -0.760 1.00 0.00 C ATOM 276 C ALA A 17 10.584 -13.946 -1.959 1.00 0.00 C ATOM 277 O ALA A 17 11.783 -14.172 -1.791 1.00 0.00 O ATOM 278 CB ALA A 17 9.291 -14.886 -0.030 1.00 0.00 C ATOM 0 H ALA A 17 7.692 -13.506 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 17 10.269 -12.965 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.184 -15.420 0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.685 -14.632 0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.713 -15.520 -0.702 1.00 0.00 H new ATOM 284 N VAL A 18 10.004 -13.988 -3.162 1.00 0.00 N ATOM 285 CA VAL A 18 10.748 -14.298 -4.376 1.00 0.00 C ATOM 286 C VAL A 18 11.362 -13.011 -4.927 1.00 0.00 C ATOM 287 O VAL A 18 12.450 -13.043 -5.496 1.00 0.00 O ATOM 288 CB VAL A 18 9.793 -14.926 -5.400 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.456 -15.067 -6.771 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.366 -16.316 -4.928 1.00 0.00 C ATOM 0 H VAL A 18 9.012 -13.809 -3.317 1.00 0.00 H new ATOM 0 HA VAL A 18 11.549 -15.005 -4.163 1.00 0.00 H new ATOM 0 HB VAL A 18 8.929 -14.267 -5.489 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.751 -15.515 -7.472 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.753 -14.083 -7.134 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.337 -15.703 -6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.688 -16.756 -5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.246 -16.950 -4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.859 -16.234 -3.967 1.00 0.00 H new ATOM 300 N ARG A 19 10.667 -11.877 -4.760 1.00 0.00 N ATOM 301 CA ARG A 19 11.170 -10.576 -5.191 1.00 0.00 C ATOM 302 C ARG A 19 12.287 -10.093 -4.264 1.00 0.00 C ATOM 303 O ARG A 19 12.451 -10.612 -3.162 1.00 0.00 O ATOM 304 CB ARG A 19 10.021 -9.563 -5.234 1.00 0.00 C ATOM 305 CG ARG A 19 8.936 -9.938 -6.250 1.00 0.00 C ATOM 306 CD ARG A 19 9.472 -9.999 -7.682 1.00 0.00 C ATOM 307 NE ARG A 19 10.028 -8.707 -8.103 1.00 0.00 N ATOM 308 CZ ARG A 19 11.157 -8.560 -8.803 1.00 0.00 C ATOM 309 NH1 ARG A 19 11.863 -9.613 -9.203 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 11.589 -7.341 -9.110 1.00 0.00 N ATOM 0 H ARG A 19 9.746 -11.841 -4.324 1.00 0.00 H new ATOM 0 HA ARG A 19 11.588 -10.674 -6.193 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.573 -9.486 -4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.419 -8.579 -5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.511 -10.906 -5.983 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.127 -9.209 -6.199 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.242 -10.768 -7.751 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.670 -10.289 -8.360 1.00 0.00 H new ATOM 0 HE ARG A 19 9.517 -7.863 -7.843 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.546 -10.556 -8.977 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.722 -9.478 -9.736 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.059 -6.522 -8.811 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.450 -7.225 -9.644 1.00 0.00 H new ATOM 324 N ALA A 20 13.049 -9.098 -4.719 1.00 0.00 N ATOM 325 CA ALA A 20 14.153 -8.534 -3.962 1.00 0.00 C ATOM 326 C ALA A 20 14.417 -7.092 -4.398 1.00 0.00 C ATOM 327 O ALA A 20 13.963 -6.669 -5.461 1.00 0.00 O ATOM 328 CB ALA A 20 15.396 -9.403 -4.167 1.00 0.00 C ATOM 0 H ALA A 20 12.912 -8.662 -5.631 1.00 0.00 H new ATOM 0 HA ALA A 20 13.900 -8.519 -2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 20 16.229 -8.986 -3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.193 -10.416 -3.820 1.00 0.00 H new ATOM 0 HB3 ALA A 20 15.652 -9.427 -5.226 1.00 0.00 H new HETATM 334 N NH2 A 21 15.150 -6.334 -3.582 1.00 0.00 N TER 337 NH2 A 21