USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 161 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 Set 1.1: A 1 LEU N :NH3+ 164:sc= 0.0128 (180deg=0.00301) USER MOD Set 1.2: A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.8) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.547 -0.150 -0.237 1.00 52.43 N ATOM 2 CA LEU A 1 2.453 -0.182 -1.202 1.00 61.21 C ATOM 3 C LEU A 1 2.477 -1.477 -2.008 1.00 54.23 C ATOM 4 O LEU A 1 2.857 -1.485 -3.178 1.00 54.33 O ATOM 5 CB LEU A 1 2.542 1.020 -2.144 1.00 15.13 C ATOM 6 CG LEU A 1 1.800 2.280 -1.695 1.00 60.12 C ATOM 7 CD1 LEU A 1 2.566 3.526 -2.111 1.00 12.44 C ATOM 8 CD2 LEU A 1 0.391 2.302 -2.269 1.00 34.25 C ATOM 0 H1 LEU A 1 3.681 0.823 0.104 1.00 52.43 H new ATOM 0 H2 LEU A 1 3.319 -0.770 0.567 1.00 52.43 H new ATOM 0 H3 LEU A 1 4.421 -0.481 -0.692 1.00 52.43 H new ATOM 0 HA LEU A 1 1.514 -0.135 -0.651 1.00 61.21 H new ATOM 0 HB2 LEU A 1 3.594 1.271 -2.282 1.00 15.13 H new ATOM 0 HB3 LEU A 1 2.155 0.722 -3.119 1.00 15.13 H new ATOM 0 HG LEU A 1 1.728 2.268 -0.607 1.00 60.12 H new ATOM 0 HD11 LEU A 1 2.024 4.413 -1.783 1.00 12.44 H new ATOM 0 HD12 LEU A 1 3.555 3.515 -1.652 1.00 12.44 H new ATOM 0 HD13 LEU A 1 2.670 3.544 -3.196 1.00 12.44 H new ATOM 0 HD21 LEU A 1 -0.122 3.205 -1.939 1.00 34.25 H new ATOM 0 HD22 LEU A 1 0.441 2.290 -3.358 1.00 34.25 H new ATOM 0 HD23 LEU A 1 -0.157 1.426 -1.922 1.00 34.25 H new ATOM 20 N GLY A 2 2.065 -2.571 -1.374 1.00 42.31 N ATOM 21 CA GLY A 2 2.045 -3.856 -2.048 1.00 50.32 C ATOM 22 C GLY A 2 3.422 -4.483 -2.142 1.00 33.12 C ATOM 23 O GLY A 2 3.649 -5.382 -2.952 1.00 21.24 O ATOM 0 H GLY A 2 1.745 -2.590 -0.406 1.00 42.31 H new ATOM 0 HA2 GLY A 2 1.377 -4.532 -1.515 1.00 50.32 H new ATOM 0 HA3 GLY A 2 1.637 -3.730 -3.051 1.00 50.32 H new ATOM 27 N LYS A 3 4.344 -4.008 -1.312 1.00 44.44 N ATOM 28 CA LYS A 3 5.707 -4.527 -1.304 1.00 51.32 C ATOM 29 C LYS A 3 5.870 -5.609 -0.242 1.00 63.53 C ATOM 30 O LYS A 3 6.583 -6.592 -0.448 1.00 60.14 O ATOM 31 CB LYS A 3 6.705 -3.394 -1.051 1.00 35.24 C ATOM 32 CG LYS A 3 7.611 -3.106 -2.235 1.00 11.42 C ATOM 33 CD LYS A 3 8.587 -1.982 -1.929 1.00 54.53 C ATOM 34 CE LYS A 3 9.879 -2.136 -2.717 1.00 13.42 C ATOM 35 NZ LYS A 3 10.613 -0.845 -2.836 1.00 75.45 N ATOM 0 H LYS A 3 4.172 -3.264 -0.636 1.00 44.44 H new ATOM 0 HA LYS A 3 5.907 -4.968 -2.281 1.00 51.32 H new ATOM 0 HB2 LYS A 3 6.156 -2.488 -0.796 1.00 35.24 H new ATOM 0 HB3 LYS A 3 7.320 -3.648 -0.187 1.00 35.24 H new ATOM 0 HG2 LYS A 3 8.164 -4.007 -2.499 1.00 11.42 H new ATOM 0 HG3 LYS A 3 7.006 -2.838 -3.101 1.00 11.42 H new ATOM 0 HD2 LYS A 3 8.126 -1.023 -2.168 1.00 54.53 H new ATOM 0 HD3 LYS A 3 8.809 -1.972 -0.862 1.00 54.53 H new ATOM 0 HE2 LYS A 3 10.517 -2.873 -2.229 1.00 13.42 H new ATOM 0 HE3 LYS A 3 9.654 -2.519 -3.712 1.00 13.42 H new ATOM 0 HZ1 LYS A 3 11.487 -0.992 -3.379 1.00 75.45 H new ATOM 0 HZ2 LYS A 3 10.014 -0.149 -3.325 1.00 75.45 H new ATOM 0 HZ3 LYS A 3 10.850 -0.492 -1.887 1.00 75.45 H new ATOM 49 N TYR A 4 5.205 -5.424 0.892 1.00 1.14 N ATOM 50 CA TYR A 4 5.278 -6.385 1.987 1.00 54.33 C ATOM 51 C TYR A 4 4.495 -7.651 1.653 1.00 63.14 C ATOM 52 O TYR A 4 5.024 -8.759 1.733 1.00 64.14 O ATOM 53 CB TYR A 4 4.737 -5.763 3.276 1.00 71.14 C ATOM 54 CG TYR A 4 4.696 -4.252 3.248 1.00 14.11 C ATOM 55 CD1 TYR A 4 5.808 -3.500 3.605 1.00 30.15 C ATOM 56 CD2 TYR A 4 3.544 -3.576 2.864 1.00 41.15 C ATOM 57 CE1 TYR A 4 5.774 -2.119 3.583 1.00 63.35 C ATOM 58 CE2 TYR A 4 3.502 -2.195 2.836 1.00 32.31 C ATOM 59 CZ TYR A 4 4.619 -1.472 3.197 1.00 42.40 C ATOM 60 OH TYR A 4 4.582 -0.096 3.171 1.00 20.24 O ATOM 0 H TYR A 4 4.609 -4.617 1.078 1.00 1.14 H new ATOM 0 HA TYR A 4 6.324 -6.654 2.132 1.00 54.33 H new ATOM 0 HB2 TYR A 4 3.731 -6.142 3.458 1.00 71.14 H new ATOM 0 HB3 TYR A 4 5.356 -6.086 4.113 1.00 71.14 H new ATOM 0 HD1 TYR A 4 6.715 -4.004 3.905 1.00 30.15 H new ATOM 0 HD2 TYR A 4 2.667 -4.140 2.583 1.00 41.15 H new ATOM 0 HE1 TYR A 4 6.647 -1.550 3.866 1.00 63.35 H new ATOM 0 HE2 TYR A 4 2.599 -1.685 2.533 1.00 32.31 H new ATOM 0 HH TYR A 4 3.696 0.202 2.876 1.00 20.24 H new ATOM 70 N GLU A 5 3.232 -7.477 1.277 1.00 10.22 N ATOM 71 CA GLU A 5 2.376 -8.605 0.931 1.00 61.43 C ATOM 72 C GLU A 5 2.937 -9.366 -0.268 1.00 13.32 C ATOM 73 O GLU A 5 2.434 -10.428 -0.631 1.00 73.34 O ATOM 74 CB GLU A 5 0.957 -8.123 0.624 1.00 50.51 C ATOM 75 CG GLU A 5 0.285 -7.425 1.795 1.00 72.24 C ATOM 76 CD GLU A 5 -1.228 -7.503 1.729 1.00 11.33 C ATOM 77 OE1 GLU A 5 -1.788 -7.251 0.642 1.00 51.52 O ATOM 78 OE2 GLU A 5 -1.852 -7.815 2.765 1.00 70.12 O ATOM 0 H GLU A 5 2.779 -6.566 1.204 1.00 10.22 H new ATOM 0 HA GLU A 5 2.345 -9.280 1.786 1.00 61.43 H new ATOM 0 HB2 GLU A 5 0.990 -7.440 -0.225 1.00 50.51 H new ATOM 0 HB3 GLU A 5 0.349 -8.976 0.323 1.00 50.51 H new ATOM 0 HG2 GLU A 5 0.628 -7.874 2.727 1.00 72.24 H new ATOM 0 HG3 GLU A 5 0.591 -6.379 1.814 1.00 72.24 H new ATOM 85 N GLN A 6 3.981 -8.812 -0.877 1.00 34.25 N ATOM 86 CA GLN A 6 4.609 -9.437 -2.035 1.00 34.25 C ATOM 87 C GLN A 6 5.787 -10.308 -1.611 1.00 32.10 C ATOM 88 O GLN A 6 6.035 -11.362 -2.197 1.00 72.11 O ATOM 89 CB GLN A 6 5.078 -8.370 -3.025 1.00 1.24 C ATOM 90 CG GLN A 6 4.231 -8.294 -4.284 1.00 53.33 C ATOM 91 CD GLN A 6 4.741 -7.261 -5.270 1.00 2.24 C ATOM 92 OE1 GLN A 6 5.225 -6.198 -4.878 1.00 70.30 O ATOM 93 NE2 GLN A 6 4.636 -7.568 -6.557 1.00 42.12 N ATOM 0 H GLN A 6 4.409 -7.933 -0.588 1.00 34.25 H new ATOM 0 HA GLN A 6 3.868 -10.072 -2.521 1.00 34.25 H new ATOM 0 HB2 GLN A 6 5.068 -7.398 -2.531 1.00 1.24 H new ATOM 0 HB3 GLN A 6 6.112 -8.575 -3.304 1.00 1.24 H new ATOM 0 HG2 GLN A 6 4.214 -9.272 -4.765 1.00 53.33 H new ATOM 0 HG3 GLN A 6 3.203 -8.054 -4.012 1.00 53.33 H new ATOM 0 HE21 GLN A 6 4.228 -8.460 -6.837 1.00 42.12 H new ATOM 0 HE22 GLN A 6 4.963 -6.912 -7.266 1.00 42.12 H new ATOM 102 N TYR A 7 6.510 -9.861 -0.590 1.00 53.23 N ATOM 103 CA TYR A 7 7.664 -10.598 -0.090 1.00 71.00 C ATOM 104 C TYR A 7 7.303 -11.389 1.163 1.00 23.54 C ATOM 105 O TYR A 7 7.984 -12.351 1.521 1.00 4.11 O ATOM 106 CB TYR A 7 8.816 -9.639 0.213 1.00 40.41 C ATOM 107 CG TYR A 7 8.806 -9.108 1.629 1.00 53.13 C ATOM 108 CD1 TYR A 7 9.168 -9.918 2.698 1.00 61.23 C ATOM 109 CD2 TYR A 7 8.433 -7.797 1.898 1.00 54.14 C ATOM 110 CE1 TYR A 7 9.160 -9.438 3.993 1.00 14.11 C ATOM 111 CE2 TYR A 7 8.423 -7.308 3.189 1.00 15.34 C ATOM 112 CZ TYR A 7 8.787 -8.132 4.234 1.00 75.03 C ATOM 113 OH TYR A 7 8.776 -7.649 5.522 1.00 4.02 O ATOM 0 H TYR A 7 6.317 -8.992 -0.093 1.00 53.23 H new ATOM 0 HA TYR A 7 7.978 -11.299 -0.863 1.00 71.00 H new ATOM 0 HB2 TYR A 7 9.761 -10.151 0.033 1.00 40.41 H new ATOM 0 HB3 TYR A 7 8.771 -8.800 -0.481 1.00 40.41 H new ATOM 0 HD1 TYR A 7 9.461 -10.941 2.513 1.00 61.23 H new ATOM 0 HD2 TYR A 7 8.146 -7.149 1.083 1.00 54.14 H new ATOM 0 HE1 TYR A 7 9.444 -10.082 4.812 1.00 14.11 H new ATOM 0 HE2 TYR A 7 8.132 -6.286 3.380 1.00 15.34 H new ATOM 0 HH TYR A 7 8.491 -6.711 5.517 1.00 4.02 H new ATOM 123 N ILE A 8 6.227 -10.978 1.826 1.00 44.03 N ATOM 124 CA ILE A 8 5.774 -11.649 3.038 1.00 43.31 C ATOM 125 C ILE A 8 4.838 -12.806 2.709 1.00 55.14 C ATOM 126 O ILE A 8 4.571 -13.663 3.551 1.00 12.13 O ATOM 127 CB ILE A 8 5.053 -10.672 3.985 1.00 35.23 C ATOM 128 CG1 ILE A 8 5.120 -11.182 5.426 1.00 1.24 C ATOM 129 CG2 ILE A 8 3.606 -10.485 3.551 1.00 4.23 C ATOM 130 CD1 ILE A 8 6.268 -10.598 6.220 1.00 31.44 C ATOM 0 H ILE A 8 5.653 -10.183 1.544 1.00 44.03 H new ATOM 0 HA ILE A 8 6.663 -12.036 3.536 1.00 43.31 H new ATOM 0 HB ILE A 8 5.555 -9.705 3.937 1.00 35.23 H new ATOM 0 HG12 ILE A 8 4.183 -10.946 5.930 1.00 1.24 H new ATOM 0 HG13 ILE A 8 5.212 -12.268 5.415 1.00 1.24 H new ATOM 0 HG21 ILE A 8 3.109 -9.792 4.230 1.00 4.23 H new ATOM 0 HG22 ILE A 8 3.579 -10.083 2.538 1.00 4.23 H new ATOM 0 HG23 ILE A 8 3.092 -11.446 3.574 1.00 4.23 H new ATOM 0 HD11 ILE A 8 6.254 -11.003 7.232 1.00 31.44 H new ATOM 0 HD12 ILE A 8 7.211 -10.856 5.739 1.00 31.44 H new ATOM 0 HD13 ILE A 8 6.167 -9.514 6.262 1.00 31.44 H new ATOM 142 N LYS A 9 4.341 -12.826 1.476 1.00 4.21 N ATOM 143 CA LYS A 9 3.436 -13.879 1.032 1.00 23.21 C ATOM 144 C LYS A 9 4.205 -15.157 0.711 1.00 33.21 C ATOM 145 O LYS A 9 3.608 -16.200 0.444 1.00 62.33 O ATOM 146 CB LYS A 9 2.652 -13.420 -0.199 1.00 73.41 C ATOM 147 CG LYS A 9 3.535 -13.006 -1.364 1.00 32.54 C ATOM 148 CD LYS A 9 2.709 -12.607 -2.575 1.00 41.00 C ATOM 149 CE LYS A 9 2.299 -13.821 -3.395 1.00 44.31 C ATOM 150 NZ LYS A 9 0.855 -14.142 -3.227 1.00 40.20 N ATOM 0 H LYS A 9 4.550 -12.124 0.766 1.00 4.21 H new ATOM 0 HA LYS A 9 2.738 -14.090 1.842 1.00 23.21 H new ATOM 0 HB2 LYS A 9 1.994 -14.227 -0.522 1.00 73.41 H new ATOM 0 HB3 LYS A 9 2.015 -12.581 0.079 1.00 73.41 H new ATOM 0 HG2 LYS A 9 4.168 -12.171 -1.063 1.00 32.54 H new ATOM 0 HG3 LYS A 9 4.198 -13.829 -1.630 1.00 32.54 H new ATOM 0 HD2 LYS A 9 1.819 -12.070 -2.248 1.00 41.00 H new ATOM 0 HD3 LYS A 9 3.283 -11.922 -3.199 1.00 41.00 H new ATOM 0 HE2 LYS A 9 2.510 -13.636 -4.448 1.00 44.31 H new ATOM 0 HE3 LYS A 9 2.899 -14.680 -3.096 1.00 44.31 H new ATOM 0 HZ1 LYS A 9 0.615 -14.975 -3.802 1.00 40.20 H new ATOM 0 HZ2 LYS A 9 0.658 -14.344 -2.226 1.00 40.20 H new ATOM 0 HZ3 LYS A 9 0.281 -13.332 -3.536 1.00 40.20 H new ATOM 164 N TRP A 10 5.529 -15.069 0.741 1.00 44.41 N ATOM 165 CA TRP A 10 6.379 -16.219 0.454 1.00 32.14 C ATOM 166 C TRP A 10 6.289 -17.254 1.571 1.00 53.33 C ATOM 167 O TRP A 10 5.931 -18.411 1.350 1.00 55.33 O ATOM 168 CB TRP A 10 7.831 -15.774 0.271 1.00 74.13 C ATOM 169 CG TRP A 10 8.176 -15.445 -1.150 1.00 71.42 C ATOM 170 CD1 TRP A 10 8.373 -14.202 -1.679 1.00 44.21 C ATOM 171 CD2 TRP A 10 8.362 -16.374 -2.224 1.00 21.33 C ATOM 172 NE1 TRP A 10 8.671 -14.302 -3.017 1.00 2.32 N ATOM 173 CE2 TRP A 10 8.671 -15.624 -3.375 1.00 44.20 C ATOM 174 CE3 TRP A 10 8.300 -17.767 -2.324 1.00 51.31 C ATOM 175 CZ2 TRP A 10 8.916 -16.221 -4.609 1.00 12.21 C ATOM 176 CZ3 TRP A 10 8.542 -18.358 -3.549 1.00 44.45 C ATOM 177 CH2 TRP A 10 8.848 -17.586 -4.678 1.00 50.23 C ATOM 0 H TRP A 10 6.038 -14.213 0.961 1.00 44.41 H new ATOM 0 HA TRP A 10 6.028 -16.677 -0.471 1.00 32.14 H new ATOM 0 HB2 TRP A 10 8.017 -14.899 0.894 1.00 74.13 H new ATOM 0 HB3 TRP A 10 8.493 -16.564 0.625 1.00 74.13 H new ATOM 0 HD1 TRP A 10 8.305 -13.276 -1.127 1.00 44.21 H new ATOM 0 HE1 TRP A 10 8.861 -13.519 -3.642 1.00 2.32 H new ATOM 0 HE3 TRP A 10 8.067 -18.370 -1.459 1.00 51.31 H new ATOM 0 HZ2 TRP A 10 9.151 -15.628 -5.480 1.00 12.21 H new ATOM 0 HZ3 TRP A 10 8.495 -19.433 -3.638 1.00 44.45 H new ATOM 0 HH2 TRP A 10 9.034 -18.078 -5.621 1.00 50.23 H new ATOM 188 N PRO A 11 6.621 -16.831 2.800 1.00 54.45 N ATOM 189 CA PRO A 11 6.584 -17.706 3.975 1.00 51.11 C ATOM 190 C PRO A 11 5.160 -18.074 4.379 1.00 5.14 C ATOM 191 O PRO A 11 4.881 -19.222 4.725 1.00 13.20 O ATOM 192 CB PRO A 11 7.249 -16.863 5.066 1.00 52.22 C ATOM 193 CG PRO A 11 7.031 -15.452 4.640 1.00 64.04 C ATOM 194 CD PRO A 11 7.057 -15.465 3.136 1.00 34.02 C ATOM 0 HA PRO A 11 7.082 -18.658 3.790 1.00 51.11 H new ATOM 0 HB2 PRO A 11 6.803 -17.055 6.042 1.00 52.22 H new ATOM 0 HB3 PRO A 11 8.311 -17.091 5.150 1.00 52.22 H new ATOM 0 HG2 PRO A 11 6.078 -15.075 5.011 1.00 64.04 H new ATOM 0 HG3 PRO A 11 7.808 -14.800 5.038 1.00 64.04 H new ATOM 0 HD2 PRO A 11 6.387 -14.715 2.716 1.00 34.02 H new ATOM 0 HD3 PRO A 11 8.054 -15.255 2.749 1.00 34.02 H new ATOM 202 N TRP A 12 4.266 -17.094 4.334 1.00 54.34 N ATOM 203 CA TRP A 12 2.870 -17.316 4.695 1.00 1.33 C ATOM 204 C TRP A 12 2.304 -18.526 3.962 1.00 34.51 C ATOM 205 O TRP A 12 1.450 -19.240 4.490 1.00 40.04 O ATOM 206 CB TRP A 12 2.036 -16.074 4.376 1.00 35.22 C ATOM 207 CG TRP A 12 2.431 -14.871 5.177 1.00 43.53 C ATOM 208 CD1 TRP A 12 2.017 -13.584 4.981 1.00 3.12 C ATOM 209 CD2 TRP A 12 3.321 -14.842 6.298 1.00 0.21 C ATOM 210 NE1 TRP A 12 2.596 -12.757 5.914 1.00 41.04 N ATOM 211 CE2 TRP A 12 3.400 -13.504 6.733 1.00 35.44 C ATOM 212 CE3 TRP A 12 4.057 -15.816 6.978 1.00 3.40 C ATOM 213 CZ2 TRP A 12 4.186 -13.119 7.816 1.00 33.31 C ATOM 214 CZ3 TRP A 12 4.837 -15.432 8.052 1.00 3.31 C ATOM 215 CH2 TRP A 12 4.896 -14.093 8.463 1.00 21.53 C ATOM 0 H TRP A 12 4.482 -16.138 4.051 1.00 54.34 H new ATOM 0 HA TRP A 12 2.824 -17.510 5.767 1.00 1.33 H new ATOM 0 HB2 TRP A 12 2.133 -15.843 3.315 1.00 35.22 H new ATOM 0 HB3 TRP A 12 0.984 -16.294 4.560 1.00 35.22 H new ATOM 0 HD1 TRP A 12 1.335 -13.263 4.207 1.00 3.12 H new ATOM 0 HE1 TRP A 12 2.450 -11.750 5.985 1.00 41.04 H new ATOM 0 HE3 TRP A 12 4.017 -16.850 6.670 1.00 3.40 H new ATOM 0 HZ2 TRP A 12 4.233 -12.088 8.134 1.00 33.31 H new ATOM 0 HZ3 TRP A 12 5.411 -16.176 8.584 1.00 3.31 H new ATOM 0 HH2 TRP A 12 5.514 -13.825 9.307 1.00 21.53 H new ATOM 226 N TYR A 13 2.783 -18.753 2.744 1.00 4.13 N ATOM 227 CA TYR A 13 2.322 -19.877 1.938 1.00 5.10 C ATOM 228 C TYR A 13 2.209 -21.143 2.782 1.00 11.43 C ATOM 229 O TYR A 13 1.142 -21.750 2.871 1.00 32.12 O ATOM 230 CB TYR A 13 3.276 -20.116 0.766 1.00 20.02 C ATOM 231 CG TYR A 13 2.764 -19.577 -0.551 1.00 23.04 C ATOM 232 CD1 TYR A 13 2.120 -18.348 -0.617 1.00 11.31 C ATOM 233 CD2 TYR A 13 2.924 -20.297 -1.728 1.00 21.11 C ATOM 234 CE1 TYR A 13 1.650 -17.851 -1.818 1.00 20.45 C ATOM 235 CE2 TYR A 13 2.459 -19.808 -2.933 1.00 51.01 C ATOM 236 CZ TYR A 13 1.822 -18.585 -2.973 1.00 4.12 C ATOM 237 OH TYR A 13 1.356 -18.095 -4.171 1.00 42.12 O ATOM 0 H TYR A 13 3.491 -18.173 2.293 1.00 4.13 H new ATOM 0 HA TYR A 13 1.334 -19.631 1.550 1.00 5.10 H new ATOM 0 HB2 TYR A 13 4.237 -19.652 0.990 1.00 20.02 H new ATOM 0 HB3 TYR A 13 3.454 -21.187 0.666 1.00 20.02 H new ATOM 0 HD1 TYR A 13 1.984 -17.771 0.286 1.00 11.31 H new ATOM 0 HD2 TYR A 13 3.421 -21.256 -1.700 1.00 21.11 H new ATOM 0 HE1 TYR A 13 1.151 -16.894 -1.852 1.00 20.45 H new ATOM 0 HE2 TYR A 13 2.593 -20.380 -3.839 1.00 51.01 H new ATOM 0 HH TYR A 13 1.558 -18.733 -4.886 1.00 42.12 H new ATOM 247 N VAL A 14 3.318 -21.534 3.402 1.00 72.32 N ATOM 248 CA VAL A 14 3.344 -22.726 4.241 1.00 63.30 C ATOM 249 C VAL A 14 2.085 -22.825 5.095 1.00 63.30 C ATOM 250 O VAL A 14 1.591 -23.920 5.365 1.00 54.24 O ATOM 251 CB VAL A 14 4.579 -22.737 5.162 1.00 14.34 C ATOM 252 CG1 VAL A 14 5.856 -22.613 4.346 1.00 71.43 C ATOM 253 CG2 VAL A 14 4.484 -21.620 6.191 1.00 21.34 C ATOM 0 H VAL A 14 4.210 -21.043 3.339 1.00 72.32 H new ATOM 0 HA VAL A 14 3.392 -23.584 3.571 1.00 63.30 H new ATOM 0 HB VAL A 14 4.607 -23.689 5.692 1.00 14.34 H new ATOM 0 HG11 VAL A 14 6.717 -22.623 5.014 1.00 71.43 H new ATOM 0 HG12 VAL A 14 5.926 -23.450 3.651 1.00 71.43 H new ATOM 0 HG13 VAL A 14 5.841 -21.677 3.787 1.00 71.43 H new ATOM 0 HG21 VAL A 14 5.364 -21.642 6.834 1.00 21.34 H new ATOM 0 HG22 VAL A 14 4.431 -20.658 5.680 1.00 21.34 H new ATOM 0 HG23 VAL A 14 3.589 -21.759 6.797 1.00 21.34 H new ATOM 263 N TRP A 15 1.572 -21.676 5.517 1.00 11.40 N ATOM 264 CA TRP A 15 0.369 -21.633 6.341 1.00 40.42 C ATOM 265 C TRP A 15 -0.883 -21.569 5.473 1.00 10.31 C ATOM 266 O TRP A 15 -1.787 -22.394 5.609 1.00 73.01 O ATOM 267 CB TRP A 15 0.414 -20.428 7.283 1.00 71.24 C ATOM 268 CG TRP A 15 -0.893 -20.158 7.964 1.00 34.11 C ATOM 269 CD1 TRP A 15 -1.626 -19.007 7.906 1.00 44.34 C ATOM 270 CD2 TRP A 15 -1.622 -21.057 8.808 1.00 4.40 C ATOM 271 NE1 TRP A 15 -2.765 -19.135 8.662 1.00 32.44 N ATOM 272 CE2 TRP A 15 -2.787 -20.384 9.226 1.00 43.14 C ATOM 273 CE3 TRP A 15 -1.404 -22.364 9.250 1.00 71.32 C ATOM 274 CZ2 TRP A 15 -3.728 -20.976 10.064 1.00 43.03 C ATOM 275 CZ3 TRP A 15 -2.339 -22.950 10.082 1.00 62.41 C ATOM 276 CH2 TRP A 15 -3.489 -22.257 10.481 1.00 32.22 C ATOM 0 H TRP A 15 1.970 -20.761 5.303 1.00 11.40 H new ATOM 0 HA TRP A 15 0.331 -22.547 6.933 1.00 40.42 H new ATOM 0 HB2 TRP A 15 1.182 -20.595 8.039 1.00 71.24 H new ATOM 0 HB3 TRP A 15 0.710 -19.545 6.717 1.00 71.24 H new ATOM 0 HD1 TRP A 15 -1.350 -18.125 7.347 1.00 44.34 H new ATOM 0 HE1 TRP A 15 -3.479 -18.417 8.784 1.00 32.44 H new ATOM 0 HE3 TRP A 15 -0.521 -22.907 8.947 1.00 71.32 H new ATOM 0 HZ2 TRP A 15 -4.615 -20.443 10.374 1.00 43.03 H new ATOM 0 HZ3 TRP A 15 -2.180 -23.960 10.431 1.00 62.41 H new ATOM 0 HH2 TRP A 15 -4.201 -22.744 11.131 1.00 32.22 H new ATOM 287 N LEU A 16 -0.930 -20.585 4.582 1.00 71.14 N ATOM 288 CA LEU A 16 -2.072 -20.414 3.691 1.00 75.04 C ATOM 289 C LEU A 16 -1.619 -20.308 2.238 1.00 31.20 C ATOM 290 O LEU A 16 -0.873 -19.400 1.875 1.00 63.44 O ATOM 291 CB LEU A 16 -2.867 -19.166 4.081 1.00 24.31 C ATOM 292 CG LEU A 16 -3.803 -18.604 3.011 1.00 70.42 C ATOM 293 CD1 LEU A 16 -4.739 -19.688 2.498 1.00 11.14 C ATOM 294 CD2 LEU A 16 -4.596 -17.428 3.561 1.00 53.14 C ATOM 0 H LEU A 16 -0.191 -19.893 4.457 1.00 71.14 H new ATOM 0 HA LEU A 16 -2.712 -21.291 3.790 1.00 75.04 H new ATOM 0 HB2 LEU A 16 -3.458 -19.399 4.966 1.00 24.31 H new ATOM 0 HB3 LEU A 16 -2.162 -18.385 4.365 1.00 24.31 H new ATOM 0 HG LEU A 16 -3.199 -18.250 2.176 1.00 70.42 H new ATOM 0 HD11 LEU A 16 -5.398 -19.270 1.737 1.00 11.14 H new ATOM 0 HD12 LEU A 16 -4.154 -20.499 2.065 1.00 11.14 H new ATOM 0 HD13 LEU A 16 -5.337 -20.073 3.324 1.00 11.14 H new ATOM 0 HD21 LEU A 16 -5.257 -17.040 2.786 1.00 53.14 H new ATOM 0 HD22 LEU A 16 -5.190 -17.757 4.414 1.00 53.14 H new ATOM 0 HD23 LEU A 16 -3.910 -16.643 3.878 1.00 53.14 H new ATOM 306 N GLY A 17 -2.078 -21.243 1.411 1.00 42.55 N ATOM 307 CA GLY A 17 -1.711 -21.235 0.007 1.00 63.14 C ATOM 308 C GLY A 17 -0.617 -22.235 -0.312 1.00 72.41 C ATOM 309 O GLY A 17 -0.280 -22.448 -1.477 1.00 52.41 O ATOM 0 H GLY A 17 -2.697 -22.005 1.688 1.00 42.55 H new ATOM 0 HA2 GLY A 17 -2.591 -21.459 -0.597 1.00 63.14 H new ATOM 0 HA3 GLY A 17 -1.378 -20.235 -0.273 1.00 63.14 H new ATOM 313 N PHE A 18 -0.060 -22.851 0.725 1.00 1.14 N ATOM 314 CA PHE A 18 1.004 -23.833 0.551 1.00 42.44 C ATOM 315 C PHE A 18 0.623 -24.865 -0.507 1.00 5.14 C ATOM 316 O PHE A 18 1.237 -24.933 -1.571 1.00 0.41 O ATOM 317 CB PHE A 18 1.305 -24.532 1.878 1.00 72.12 C ATOM 318 CG PHE A 18 0.085 -25.097 2.547 1.00 32.52 C ATOM 319 CD1 PHE A 18 -0.668 -24.322 3.414 1.00 0.12 C ATOM 320 CD2 PHE A 18 -0.309 -26.404 2.309 1.00 35.20 C ATOM 321 CE1 PHE A 18 -1.790 -24.840 4.032 1.00 34.10 C ATOM 322 CE2 PHE A 18 -1.431 -26.928 2.924 1.00 54.33 C ATOM 323 CZ PHE A 18 -2.173 -26.144 3.786 1.00 74.15 C ATOM 0 H PHE A 18 -0.328 -22.688 1.696 1.00 1.14 H new ATOM 0 HA PHE A 18 1.898 -23.308 0.215 1.00 42.44 H new ATOM 0 HB2 PHE A 18 2.019 -25.337 1.702 1.00 72.12 H new ATOM 0 HB3 PHE A 18 1.784 -23.823 2.553 1.00 72.12 H new ATOM 0 HD1 PHE A 18 -0.375 -23.301 3.609 1.00 0.12 H new ATOM 0 HD2 PHE A 18 0.267 -27.021 1.635 1.00 35.20 H new ATOM 0 HE1 PHE A 18 -2.367 -24.226 4.707 1.00 34.10 H new ATOM 0 HE2 PHE A 18 -1.727 -27.949 2.731 1.00 54.33 H new ATOM 0 HZ PHE A 18 -3.051 -26.550 4.267 1.00 74.15 H new TER 333 PHE A 18