USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 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 Single : A 1 LEU N :NH3+ -167:sc= -0.0094 (180deg=-0.192) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.193 X(o=-0.19,f=0.25) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 1 (180deg=0.946) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.207 -0.118 0.219 1.00 70.14 N ATOM 2 CA LEU A 1 1.900 0.030 -1.057 1.00 13.24 C ATOM 3 C LEU A 1 1.867 -1.273 -1.849 1.00 0.12 C ATOM 4 O LEU A 1 1.800 -1.263 -3.077 1.00 75.11 O ATOM 5 CB LEU A 1 3.348 0.463 -0.825 1.00 44.42 C ATOM 6 CG LEU A 1 3.653 1.942 -1.066 1.00 43.32 C ATOM 7 CD1 LEU A 1 3.523 2.280 -2.543 1.00 43.32 C ATOM 8 CD2 LEU A 1 2.730 2.820 -0.233 1.00 64.22 C ATOM 0 H1 LEU A 1 1.049 0.820 0.639 1.00 70.14 H new ATOM 0 H2 LEU A 1 0.292 -0.587 0.065 1.00 70.14 H new ATOM 0 H3 LEU A 1 1.786 -0.693 0.864 1.00 70.14 H new ATOM 0 HA LEU A 1 1.386 0.798 -1.635 1.00 13.24 H new ATOM 0 HB2 LEU A 1 3.619 0.219 0.202 1.00 44.42 H new ATOM 0 HB3 LEU A 1 3.992 -0.131 -1.474 1.00 44.42 H new ATOM 0 HG LEU A 1 4.681 2.136 -0.759 1.00 43.32 H new ATOM 0 HD11 LEU A 1 3.744 3.337 -2.695 1.00 43.32 H new ATOM 0 HD12 LEU A 1 4.225 1.676 -3.118 1.00 43.32 H new ATOM 0 HD13 LEU A 1 2.507 2.070 -2.876 1.00 43.32 H new ATOM 0 HD21 LEU A 1 2.962 3.869 -0.417 1.00 64.22 H new ATOM 0 HD22 LEU A 1 1.694 2.623 -0.509 1.00 64.22 H new ATOM 0 HD23 LEU A 1 2.873 2.597 0.824 1.00 64.22 H new ATOM 20 N GLY A 2 1.913 -2.394 -1.136 1.00 23.41 N ATOM 21 CA GLY A 2 1.886 -3.690 -1.789 1.00 31.11 C ATOM 22 C GLY A 2 3.263 -4.315 -1.896 1.00 50.52 C ATOM 23 O GLY A 2 3.480 -5.226 -2.695 1.00 55.12 O ATOM 0 H GLY A 2 1.968 -2.428 -0.118 1.00 23.41 H new ATOM 0 HA2 GLY A 2 1.229 -4.359 -1.234 1.00 31.11 H new ATOM 0 HA3 GLY A 2 1.461 -3.582 -2.787 1.00 31.11 H new ATOM 27 N LYS A 3 4.198 -3.823 -1.091 1.00 3.33 N ATOM 28 CA LYS A 3 5.563 -4.337 -1.098 1.00 35.22 C ATOM 29 C LYS A 3 5.733 -5.443 -0.061 1.00 14.33 C ATOM 30 O LYS A 3 6.446 -6.419 -0.292 1.00 33.53 O ATOM 31 CB LYS A 3 6.557 -3.207 -0.822 1.00 21.20 C ATOM 32 CG LYS A 3 7.459 -2.889 -2.002 1.00 55.22 C ATOM 33 CD LYS A 3 8.263 -4.104 -2.433 1.00 51.32 C ATOM 34 CE LYS A 3 7.864 -4.571 -3.825 1.00 21.24 C ATOM 35 NZ LYS A 3 8.542 -5.843 -4.198 1.00 24.21 N ATOM 0 H LYS A 3 4.036 -3.068 -0.425 1.00 3.33 H new ATOM 0 HA LYS A 3 5.762 -4.755 -2.085 1.00 35.22 H new ATOM 0 HB2 LYS A 3 6.005 -2.309 -0.545 1.00 21.20 H new ATOM 0 HB3 LYS A 3 7.175 -3.479 0.034 1.00 21.20 H new ATOM 0 HG2 LYS A 3 6.855 -2.536 -2.838 1.00 55.22 H new ATOM 0 HG3 LYS A 3 8.137 -2.079 -1.735 1.00 55.22 H new ATOM 0 HD2 LYS A 3 9.326 -3.862 -2.420 1.00 51.32 H new ATOM 0 HD3 LYS A 3 8.112 -4.914 -1.719 1.00 51.32 H new ATOM 0 HE2 LYS A 3 6.784 -4.710 -3.866 1.00 21.24 H new ATOM 0 HE3 LYS A 3 8.114 -3.799 -4.553 1.00 21.24 H new ATOM 0 HZ1 LYS A 3 8.244 -6.128 -5.153 1.00 24.21 H new ATOM 0 HZ2 LYS A 3 9.573 -5.704 -4.184 1.00 24.21 H new ATOM 0 HZ3 LYS A 3 8.283 -6.586 -3.518 1.00 24.21 H new ATOM 49 N TYR A 4 5.073 -5.283 1.081 1.00 54.01 N ATOM 50 CA TYR A 4 5.152 -6.267 2.154 1.00 73.43 C ATOM 51 C TYR A 4 4.369 -7.527 1.796 1.00 15.12 C ATOM 52 O TYR A 4 4.895 -8.637 1.863 1.00 74.21 O ATOM 53 CB TYR A 4 4.618 -5.675 3.459 1.00 53.53 C ATOM 54 CG TYR A 4 4.577 -4.163 3.465 1.00 73.10 C ATOM 55 CD1 TYR A 4 5.691 -3.420 3.835 1.00 54.44 C ATOM 56 CD2 TYR A 4 3.424 -3.479 3.100 1.00 12.52 C ATOM 57 CE1 TYR A 4 5.657 -2.039 3.843 1.00 41.45 C ATOM 58 CE2 TYR A 4 3.382 -2.098 3.104 1.00 53.43 C ATOM 59 CZ TYR A 4 4.501 -1.382 3.476 1.00 34.31 C ATOM 60 OH TYR A 4 4.464 -0.007 3.481 1.00 13.33 O ATOM 0 H TYR A 4 4.477 -4.481 1.287 1.00 54.01 H new ATOM 0 HA TYR A 4 6.199 -6.537 2.288 1.00 73.43 H new ATOM 0 HB2 TYR A 4 3.613 -6.058 3.638 1.00 53.53 H new ATOM 0 HB3 TYR A 4 5.241 -6.017 4.285 1.00 53.53 H new ATOM 0 HD1 TYR A 4 6.599 -3.931 4.121 1.00 54.44 H new ATOM 0 HD2 TYR A 4 2.546 -4.036 2.808 1.00 12.52 H new ATOM 0 HE1 TYR A 4 6.531 -1.476 4.135 1.00 41.45 H new ATOM 0 HE2 TYR A 4 2.478 -1.582 2.817 1.00 53.43 H new ATOM 0 HH TYR A 4 3.577 0.297 3.196 1.00 13.33 H new ATOM 70 N GLU A 5 3.108 -7.344 1.416 1.00 12.00 N ATOM 71 CA GLU A 5 2.251 -8.465 1.048 1.00 64.31 C ATOM 72 C GLU A 5 2.812 -9.203 -0.164 1.00 64.51 C ATOM 73 O GLU A 5 2.309 -10.258 -0.548 1.00 75.43 O ATOM 74 CB GLU A 5 0.833 -7.976 0.749 1.00 51.41 C ATOM 75 CG GLU A 5 0.785 -6.802 -0.215 1.00 75.44 C ATOM 76 CD GLU A 5 -0.543 -6.697 -0.940 1.00 73.32 C ATOM 77 OE1 GLU A 5 -0.868 -7.618 -1.719 1.00 21.21 O ATOM 78 OE2 GLU A 5 -1.257 -5.695 -0.729 1.00 53.12 O ATOM 0 H GLU A 5 2.658 -6.431 1.355 1.00 12.00 H new ATOM 0 HA GLU A 5 2.219 -9.156 1.890 1.00 64.31 H new ATOM 0 HB2 GLU A 5 0.253 -8.800 0.334 1.00 51.41 H new ATOM 0 HB3 GLU A 5 0.352 -7.688 1.684 1.00 51.41 H new ATOM 0 HG2 GLU A 5 0.969 -5.878 0.334 1.00 75.44 H new ATOM 0 HG3 GLU A 5 1.587 -6.904 -0.946 1.00 75.44 H new ATOM 85 N GLN A 6 3.858 -8.640 -0.761 1.00 53.00 N ATOM 86 CA GLN A 6 4.486 -9.244 -1.930 1.00 3.21 C ATOM 87 C GLN A 6 5.667 -10.118 -1.522 1.00 64.31 C ATOM 88 O GLN A 6 5.917 -11.162 -2.125 1.00 61.23 O ATOM 89 CB GLN A 6 4.952 -8.159 -2.902 1.00 52.35 C ATOM 90 CG GLN A 6 4.235 -8.195 -4.243 1.00 2.23 C ATOM 91 CD GLN A 6 4.767 -7.162 -5.217 1.00 12.13 C ATOM 92 OE1 GLN A 6 4.963 -6.000 -4.861 1.00 5.41 O ATOM 93 NE2 GLN A 6 5.003 -7.581 -6.454 1.00 72.34 N ATOM 0 H GLN A 6 4.288 -7.767 -0.455 1.00 53.00 H new ATOM 0 HA GLN A 6 3.746 -9.872 -2.425 1.00 3.21 H new ATOM 0 HB2 GLN A 6 4.799 -7.182 -2.444 1.00 52.35 H new ATOM 0 HB3 GLN A 6 6.024 -8.268 -3.069 1.00 52.35 H new ATOM 0 HG2 GLN A 6 4.339 -9.188 -4.680 1.00 2.23 H new ATOM 0 HG3 GLN A 6 3.170 -8.026 -4.086 1.00 2.23 H new ATOM 0 HE21 GLN A 6 4.826 -8.554 -6.705 1.00 72.34 H new ATOM 0 HE22 GLN A 6 5.361 -6.930 -7.153 1.00 72.34 H new ATOM 102 N TYR A 7 6.391 -9.686 -0.496 1.00 13.55 N ATOM 103 CA TYR A 7 7.548 -10.428 -0.009 1.00 15.32 C ATOM 104 C TYR A 7 7.192 -11.237 1.235 1.00 52.13 C ATOM 105 O TYR A 7 7.888 -12.189 1.589 1.00 74.11 O ATOM 106 CB TYR A 7 8.699 -9.471 0.304 1.00 0.30 C ATOM 107 CG TYR A 7 8.697 -8.967 1.730 1.00 41.55 C ATOM 108 CD1 TYR A 7 9.080 -9.791 2.780 1.00 65.43 C ATOM 109 CD2 TYR A 7 8.313 -7.665 2.026 1.00 53.50 C ATOM 110 CE1 TYR A 7 9.079 -9.335 4.084 1.00 64.15 C ATOM 111 CE2 TYR A 7 8.310 -7.199 3.327 1.00 71.23 C ATOM 112 CZ TYR A 7 8.694 -8.038 4.352 1.00 74.30 C ATOM 113 OH TYR A 7 8.693 -7.580 5.649 1.00 15.53 O ATOM 0 H TYR A 7 6.197 -8.825 0.015 1.00 13.55 H new ATOM 0 HA TYR A 7 7.861 -11.118 -0.792 1.00 15.32 H new ATOM 0 HB2 TYR A 7 9.644 -9.977 0.108 1.00 0.30 H new ATOM 0 HB3 TYR A 7 8.646 -8.619 -0.374 1.00 0.30 H new ATOM 0 HD1 TYR A 7 9.384 -10.807 2.574 1.00 65.43 H new ATOM 0 HD2 TYR A 7 8.012 -7.006 1.225 1.00 53.50 H new ATOM 0 HE1 TYR A 7 9.378 -9.990 4.889 1.00 64.15 H new ATOM 0 HE2 TYR A 7 8.009 -6.184 3.540 1.00 71.23 H new ATOM 0 HH TYR A 7 8.397 -6.646 5.666 1.00 15.53 H new ATOM 123 N ILE A 8 6.104 -10.851 1.892 1.00 33.03 N ATOM 124 CA ILE A 8 5.654 -11.541 3.095 1.00 53.21 C ATOM 125 C ILE A 8 4.739 -12.710 2.748 1.00 72.40 C ATOM 126 O ILE A 8 4.487 -13.584 3.578 1.00 23.21 O ATOM 127 CB ILE A 8 4.909 -10.586 4.046 1.00 11.23 C ATOM 128 CG1 ILE A 8 4.981 -11.104 5.484 1.00 25.11 C ATOM 129 CG2 ILE A 8 3.461 -10.424 3.608 1.00 20.21 C ATOM 130 CD1 ILE A 8 6.112 -10.501 6.288 1.00 51.53 C ATOM 0 H ILE A 8 5.518 -10.065 1.612 1.00 33.03 H new ATOM 0 HA ILE A 8 6.546 -11.917 3.596 1.00 53.21 H new ATOM 0 HB ILE A 8 5.391 -9.609 4.007 1.00 11.23 H new ATOM 0 HG12 ILE A 8 4.037 -10.892 5.985 1.00 25.11 H new ATOM 0 HG13 ILE A 8 5.097 -12.188 5.466 1.00 25.11 H new ATOM 0 HG21 ILE A 8 2.948 -9.746 4.290 1.00 20.21 H new ATOM 0 HG22 ILE A 8 3.430 -10.015 2.598 1.00 20.21 H new ATOM 0 HG23 ILE A 8 2.966 -11.395 3.621 1.00 20.21 H new ATOM 0 HD11 ILE A 8 6.102 -10.914 7.297 1.00 51.53 H new ATOM 0 HD12 ILE A 8 7.063 -10.735 5.810 1.00 51.53 H new ATOM 0 HD13 ILE A 8 5.987 -9.419 6.338 1.00 51.53 H new ATOM 142 N LYS A 9 4.244 -12.722 1.515 1.00 42.02 N ATOM 143 CA LYS A 9 3.359 -13.786 1.055 1.00 43.43 C ATOM 144 C LYS A 9 4.151 -15.045 0.719 1.00 63.14 C ATOM 145 O LYS A 9 3.574 -16.095 0.436 1.00 64.05 O ATOM 146 CB LYS A 9 2.569 -13.325 -0.172 1.00 40.41 C ATOM 147 CG LYS A 9 3.443 -12.992 -1.369 1.00 1.22 C ATOM 148 CD LYS A 9 2.758 -13.351 -2.677 1.00 0.33 C ATOM 149 CE LYS A 9 2.508 -12.118 -3.532 1.00 12.25 C ATOM 150 NZ LYS A 9 1.348 -11.326 -3.036 1.00 42.43 N ATOM 0 H LYS A 9 4.441 -12.006 0.816 1.00 42.02 H new ATOM 0 HA LYS A 9 2.663 -14.020 1.861 1.00 43.43 H new ATOM 0 HB2 LYS A 9 1.864 -14.107 -0.454 1.00 40.41 H new ATOM 0 HB3 LYS A 9 1.981 -12.446 0.094 1.00 40.41 H new ATOM 0 HG2 LYS A 9 3.681 -11.928 -1.362 1.00 1.22 H new ATOM 0 HG3 LYS A 9 4.387 -13.531 -1.292 1.00 1.22 H new ATOM 0 HD2 LYS A 9 3.375 -14.059 -3.230 1.00 0.33 H new ATOM 0 HD3 LYS A 9 1.811 -13.849 -2.468 1.00 0.33 H new ATOM 0 HE2 LYS A 9 3.400 -11.492 -3.536 1.00 12.25 H new ATOM 0 HE3 LYS A 9 2.327 -12.421 -4.563 1.00 12.25 H new ATOM 0 HZ1 LYS A 9 1.114 -10.584 -3.726 1.00 42.43 H new ATOM 0 HZ2 LYS A 9 0.528 -11.953 -2.911 1.00 42.43 H new ATOM 0 HZ3 LYS A 9 1.591 -10.888 -2.125 1.00 42.43 H new ATOM 164 N TRP A 10 5.474 -14.933 0.753 1.00 22.11 N ATOM 165 CA TRP A 10 6.345 -16.064 0.453 1.00 32.23 C ATOM 166 C TRP A 10 6.271 -17.115 1.555 1.00 31.15 C ATOM 167 O TRP A 10 5.933 -18.275 1.318 1.00 25.12 O ATOM 168 CB TRP A 10 7.789 -15.591 0.279 1.00 12.42 C ATOM 169 CG TRP A 10 8.131 -15.235 -1.136 1.00 72.31 C ATOM 170 CD1 TRP A 10 8.305 -13.981 -1.647 1.00 43.10 C ATOM 171 CD2 TRP A 10 8.337 -16.145 -2.222 1.00 65.20 C ATOM 172 NE1 TRP A 10 8.608 -14.056 -2.985 1.00 60.22 N ATOM 173 CE2 TRP A 10 8.635 -15.373 -3.362 1.00 13.21 C ATOM 174 CE3 TRP A 10 8.303 -17.537 -2.342 1.00 74.01 C ATOM 175 CZ2 TRP A 10 8.893 -15.948 -4.603 1.00 44.44 C ATOM 176 CZ3 TRP A 10 8.559 -18.106 -3.575 1.00 2.10 C ATOM 177 CH2 TRP A 10 8.852 -17.313 -4.692 1.00 44.51 C ATOM 0 H TRP A 10 5.967 -14.071 0.985 1.00 22.11 H new ATOM 0 HA TRP A 10 6.004 -16.516 -0.478 1.00 32.23 H new ATOM 0 HB2 TRP A 10 7.959 -14.723 0.916 1.00 12.42 H new ATOM 0 HB3 TRP A 10 8.464 -16.375 0.622 1.00 12.42 H new ATOM 0 HD1 TRP A 10 8.217 -13.065 -1.082 1.00 43.10 H new ATOM 0 HE1 TRP A 10 8.784 -13.260 -3.598 1.00 60.22 H new ATOM 0 HE3 TRP A 10 8.081 -18.157 -1.486 1.00 74.01 H new ATOM 0 HZ2 TRP A 10 9.118 -15.338 -5.466 1.00 44.44 H new ATOM 0 HZ3 TRP A 10 8.533 -19.181 -3.679 1.00 2.10 H new ATOM 0 HH2 TRP A 10 9.049 -17.788 -5.642 1.00 44.51 H new ATOM 188 N PRO A 11 6.593 -16.703 2.790 1.00 2.25 N ATOM 189 CA PRO A 11 6.570 -17.594 3.954 1.00 72.31 C ATOM 190 C PRO A 11 5.152 -17.993 4.351 1.00 44.43 C ATOM 191 O PRO A 11 4.892 -19.150 4.681 1.00 43.43 O ATOM 192 CB PRO A 11 7.218 -16.755 5.057 1.00 0.54 C ATOM 193 CG PRO A 11 6.977 -15.342 4.650 1.00 74.13 C ATOM 194 CD PRO A 11 7.005 -15.334 3.146 1.00 34.53 C ATOM 0 HA PRO A 11 7.085 -18.534 3.757 1.00 72.31 H new ATOM 0 HB2 PRO A 11 6.774 -16.968 6.029 1.00 0.54 H new ATOM 0 HB3 PRO A 11 8.284 -16.966 5.141 1.00 0.54 H new ATOM 0 HG2 PRO A 11 6.017 -14.986 5.024 1.00 74.13 H new ATOM 0 HG3 PRO A 11 7.743 -14.682 5.058 1.00 74.13 H new ATOM 0 HD2 PRO A 11 6.323 -14.589 2.735 1.00 34.53 H new ATOM 0 HD3 PRO A 11 7.999 -15.101 2.764 1.00 34.53 H new ATOM 202 N TRP A 12 4.240 -17.028 4.316 1.00 44.22 N ATOM 203 CA TRP A 12 2.848 -17.279 4.672 1.00 44.03 C ATOM 204 C TRP A 12 2.306 -18.491 3.924 1.00 75.54 C ATOM 205 O TRP A 12 1.465 -19.227 4.442 1.00 62.33 O ATOM 206 CB TRP A 12 1.992 -16.049 4.365 1.00 62.34 C ATOM 207 CG TRP A 12 2.365 -14.848 5.179 1.00 14.34 C ATOM 208 CD1 TRP A 12 1.927 -13.567 4.998 1.00 44.34 C ATOM 209 CD2 TRP A 12 3.252 -14.815 6.303 1.00 72.44 C ATOM 210 NE1 TRP A 12 2.490 -12.740 5.940 1.00 15.13 N ATOM 211 CE2 TRP A 12 3.305 -13.482 6.753 1.00 1.21 C ATOM 212 CE3 TRP A 12 4.005 -15.783 6.973 1.00 73.21 C ATOM 213 CZ2 TRP A 12 4.082 -13.095 7.841 1.00 4.45 C ATOM 214 CZ3 TRP A 12 4.776 -15.397 8.053 1.00 72.34 C ATOM 215 CH2 TRP A 12 4.809 -14.063 8.479 1.00 45.11 C ATOM 0 H TRP A 12 4.439 -16.065 4.045 1.00 44.22 H new ATOM 0 HA TRP A 12 2.803 -17.486 5.741 1.00 44.03 H new ATOM 0 HB2 TRP A 12 2.085 -15.805 3.307 1.00 62.34 H new ATOM 0 HB3 TRP A 12 0.944 -16.290 4.545 1.00 62.34 H new ATOM 0 HD1 TRP A 12 1.239 -13.251 4.228 1.00 44.34 H new ATOM 0 HE1 TRP A 12 2.327 -11.736 6.021 1.00 15.13 H new ATOM 0 HE3 TRP A 12 3.985 -16.814 6.653 1.00 73.21 H new ATOM 0 HZ2 TRP A 12 4.110 -12.067 8.170 1.00 4.45 H new ATOM 0 HZ3 TRP A 12 5.363 -16.136 8.577 1.00 72.34 H new ATOM 0 HH2 TRP A 12 5.420 -13.793 9.328 1.00 45.11 H new ATOM 226 N TYR A 13 2.790 -18.694 2.704 1.00 63.24 N ATOM 227 CA TYR A 13 2.351 -19.817 1.884 1.00 64.14 C ATOM 228 C TYR A 13 2.261 -21.095 2.713 1.00 45.35 C ATOM 229 O TYR A 13 1.206 -21.724 2.793 1.00 44.13 O ATOM 230 CB TYR A 13 3.310 -20.024 0.710 1.00 40.13 C ATOM 231 CG TYR A 13 2.790 -19.477 -0.600 1.00 41.43 C ATOM 232 CD1 TYR A 13 2.126 -18.257 -0.651 1.00 72.24 C ATOM 233 CD2 TYR A 13 2.962 -20.179 -1.787 1.00 10.13 C ATOM 234 CE1 TYR A 13 1.648 -17.753 -1.846 1.00 23.32 C ATOM 235 CE2 TYR A 13 2.489 -19.682 -2.986 1.00 22.12 C ATOM 236 CZ TYR A 13 1.833 -18.469 -3.010 1.00 71.22 C ATOM 237 OH TYR A 13 1.359 -17.972 -4.203 1.00 2.44 O ATOM 0 H TYR A 13 3.487 -18.095 2.261 1.00 63.24 H new ATOM 0 HA TYR A 13 1.358 -19.586 1.498 1.00 64.14 H new ATOM 0 HB2 TYR A 13 4.262 -19.547 0.941 1.00 40.13 H new ATOM 0 HB3 TYR A 13 3.507 -21.090 0.596 1.00 40.13 H new ATOM 0 HD1 TYR A 13 1.981 -17.693 0.259 1.00 72.24 H new ATOM 0 HD2 TYR A 13 3.474 -21.130 -1.772 1.00 10.13 H new ATOM 0 HE1 TYR A 13 1.133 -16.804 -1.868 1.00 23.32 H new ATOM 0 HE2 TYR A 13 2.632 -20.240 -3.899 1.00 22.12 H new ATOM 0 HH TYR A 13 1.573 -18.598 -4.926 1.00 2.44 H new ATOM 247 N VAL A 14 3.377 -21.472 3.329 1.00 61.21 N ATOM 248 CA VAL A 14 3.426 -22.673 4.154 1.00 71.42 C ATOM 249 C VAL A 14 2.168 -22.807 5.005 1.00 4.45 C ATOM 250 O VAL A 14 1.695 -23.914 5.262 1.00 1.54 O ATOM 251 CB VAL A 14 4.659 -22.671 5.076 1.00 25.21 C ATOM 252 CG1 VAL A 14 5.935 -22.511 4.262 1.00 35.23 C ATOM 253 CG2 VAL A 14 4.542 -21.571 6.120 1.00 52.11 C ATOM 0 H VAL A 14 4.259 -20.963 3.272 1.00 61.21 H new ATOM 0 HA VAL A 14 3.493 -23.522 3.473 1.00 71.42 H new ATOM 0 HB VAL A 14 4.705 -23.629 5.594 1.00 25.21 H new ATOM 0 HG11 VAL A 14 6.796 -22.512 4.931 1.00 35.23 H new ATOM 0 HG12 VAL A 14 6.023 -23.337 3.557 1.00 35.23 H new ATOM 0 HG13 VAL A 14 5.902 -21.569 3.715 1.00 35.23 H new ATOM 0 HG21 VAL A 14 5.422 -21.584 6.763 1.00 52.11 H new ATOM 0 HG22 VAL A 14 4.471 -20.604 5.623 1.00 52.11 H new ATOM 0 HG23 VAL A 14 3.649 -21.736 6.723 1.00 52.11 H new ATOM 263 N TRP A 15 1.632 -21.672 5.440 1.00 42.12 N ATOM 264 CA TRP A 15 0.428 -21.662 6.263 1.00 41.31 C ATOM 265 C TRP A 15 -0.824 -21.611 5.395 1.00 73.12 C ATOM 266 O TRP A 15 -1.713 -22.455 5.520 1.00 10.31 O ATOM 267 CB TRP A 15 0.449 -20.468 7.219 1.00 24.21 C ATOM 268 CG TRP A 15 -0.863 -20.232 7.903 1.00 10.42 C ATOM 269 CD1 TRP A 15 -1.695 -19.162 7.733 1.00 70.12 C ATOM 270 CD2 TRP A 15 -1.492 -21.083 8.867 1.00 14.54 C ATOM 271 NE1 TRP A 15 -2.804 -19.297 8.533 1.00 2.11 N ATOM 272 CE2 TRP A 15 -2.704 -20.467 9.238 1.00 0.13 C ATOM 273 CE3 TRP A 15 -1.152 -22.305 9.452 1.00 62.21 C ATOM 274 CZ2 TRP A 15 -3.573 -21.033 10.167 1.00 25.54 C ATOM 275 CZ3 TRP A 15 -2.015 -22.866 10.374 1.00 23.01 C ATOM 276 CH2 TRP A 15 -3.214 -22.231 10.724 1.00 62.00 C ATOM 0 H TRP A 15 2.012 -20.747 5.237 1.00 42.12 H new ATOM 0 HA TRP A 15 0.408 -22.584 6.844 1.00 41.31 H new ATOM 0 HB2 TRP A 15 1.220 -20.629 7.973 1.00 24.21 H new ATOM 0 HB3 TRP A 15 0.728 -19.572 6.664 1.00 24.21 H new ATOM 0 HD1 TRP A 15 -1.509 -18.332 7.068 1.00 70.12 H new ATOM 0 HE1 TRP A 15 -3.576 -18.633 8.592 1.00 2.11 H new ATOM 0 HE3 TRP A 15 -0.231 -22.803 9.188 1.00 62.21 H new ATOM 0 HZ2 TRP A 15 -4.497 -20.544 10.438 1.00 25.54 H new ATOM 0 HZ3 TRP A 15 -1.761 -23.810 10.833 1.00 23.01 H new ATOM 0 HH2 TRP A 15 -3.868 -22.696 11.447 1.00 62.00 H new ATOM 287 N LEU A 16 -0.889 -20.618 4.515 1.00 71.23 N ATOM 288 CA LEU A 16 -2.034 -20.458 3.625 1.00 62.13 C ATOM 289 C LEU A 16 -1.581 -20.327 2.174 1.00 75.00 C ATOM 290 O LEU A 16 -0.852 -19.401 1.822 1.00 54.14 O ATOM 291 CB LEU A 16 -2.851 -19.230 4.029 1.00 74.10 C ATOM 292 CG LEU A 16 -3.797 -18.673 2.964 1.00 34.45 C ATOM 293 CD1 LEU A 16 -4.762 -19.750 2.492 1.00 12.03 C ATOM 294 CD2 LEU A 16 -4.559 -17.471 3.504 1.00 70.42 C ATOM 0 H LEU A 16 -0.163 -19.912 4.399 1.00 71.23 H new ATOM 0 HA LEU A 16 -2.659 -21.347 3.713 1.00 62.13 H new ATOM 0 HB2 LEU A 16 -3.439 -19.484 4.911 1.00 74.10 H new ATOM 0 HB3 LEU A 16 -2.160 -18.439 4.322 1.00 74.10 H new ATOM 0 HG LEU A 16 -3.202 -18.348 2.111 1.00 34.45 H new ATOM 0 HD11 LEU A 16 -5.427 -19.336 1.735 1.00 12.03 H new ATOM 0 HD12 LEU A 16 -4.200 -20.581 2.066 1.00 12.03 H new ATOM 0 HD13 LEU A 16 -5.351 -20.106 3.337 1.00 12.03 H new ATOM 0 HD21 LEU A 16 -5.227 -17.088 2.733 1.00 70.42 H new ATOM 0 HD22 LEU A 16 -5.143 -17.771 4.374 1.00 70.42 H new ATOM 0 HD23 LEU A 16 -3.853 -16.692 3.792 1.00 70.42 H new ATOM 306 N GLY A 17 -2.021 -21.260 1.335 1.00 35.44 N ATOM 307 CA GLY A 17 -1.653 -21.230 -0.068 1.00 54.21 C ATOM 308 C GLY A 17 -0.541 -22.205 -0.397 1.00 61.31 C ATOM 309 O GLY A 17 -0.199 -22.397 -1.564 1.00 62.51 O ATOM 0 H GLY A 17 -2.626 -22.036 1.602 1.00 35.44 H new ATOM 0 HA2 GLY A 17 -2.528 -21.463 -0.675 1.00 54.21 H new ATOM 0 HA3 GLY A 17 -1.339 -20.221 -0.336 1.00 54.21 H new ATOM 313 N PHE A 18 0.027 -22.822 0.634 1.00 60.32 N ATOM 314 CA PHE A 18 1.110 -23.781 0.449 1.00 72.52 C ATOM 315 C PHE A 18 0.750 -24.808 -0.621 1.00 32.42 C ATOM 316 O PHE A 18 1.556 -25.674 -0.960 1.00 40.44 O ATOM 317 CB PHE A 18 1.422 -24.491 1.768 1.00 4.41 C ATOM 318 CG PHE A 18 0.213 -25.087 2.429 1.00 13.35 C ATOM 319 CD1 PHE A 18 -0.556 -24.336 3.304 1.00 5.44 C ATOM 320 CD2 PHE A 18 -0.156 -26.398 2.176 1.00 55.21 C ATOM 321 CE1 PHE A 18 -1.669 -24.882 3.915 1.00 45.01 C ATOM 322 CE2 PHE A 18 -1.269 -26.950 2.783 1.00 2.42 C ATOM 323 CZ PHE A 18 -2.026 -26.190 3.653 1.00 34.10 C ATOM 0 H PHE A 18 -0.245 -22.675 1.606 1.00 60.32 H new ATOM 0 HA PHE A 18 1.994 -23.234 0.121 1.00 72.52 H new ATOM 0 HB2 PHE A 18 2.151 -25.280 1.583 1.00 4.41 H new ATOM 0 HB3 PHE A 18 1.887 -23.781 2.452 1.00 4.41 H new ATOM 0 HD1 PHE A 18 -0.282 -23.312 3.511 1.00 5.44 H new ATOM 0 HD2 PHE A 18 0.433 -26.996 1.496 1.00 55.21 H new ATOM 0 HE1 PHE A 18 -2.259 -24.287 4.596 1.00 45.01 H new ATOM 0 HE2 PHE A 18 -1.546 -27.973 2.577 1.00 2.42 H new ATOM 0 HZ PHE A 18 -2.896 -26.618 4.128 1.00 34.10 H new TER 333 PHE A 18