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 Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= 1.04 (180deg=0.607) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.658 0.247 -1.214 1.00 43.12 N ATOM 2 CA LEU A 1 2.267 -0.138 -1.428 1.00 4.23 C ATOM 3 C LEU A 1 2.178 -1.464 -2.176 1.00 22.24 C ATOM 4 O LEU A 1 2.050 -1.491 -3.399 1.00 21.41 O ATOM 5 CB LEU A 1 1.530 0.952 -2.208 1.00 63.45 C ATOM 6 CG LEU A 1 0.829 2.021 -1.370 1.00 22.23 C ATOM 7 CD1 LEU A 1 1.563 3.349 -1.476 1.00 20.43 C ATOM 8 CD2 LEU A 1 -0.621 2.174 -1.805 1.00 42.42 C ATOM 0 H1 LEU A 1 3.693 1.152 -0.703 1.00 43.12 H new ATOM 0 H2 LEU A 1 4.139 -0.485 -0.654 1.00 43.12 H new ATOM 0 H3 LEU A 1 4.135 0.349 -2.132 1.00 43.12 H new ATOM 0 HA LEU A 1 1.795 -0.260 -0.453 1.00 4.23 H new ATOM 0 HB2 LEU A 1 2.245 1.446 -2.866 1.00 63.45 H new ATOM 0 HB3 LEU A 1 0.787 0.474 -2.846 1.00 63.45 H new ATOM 0 HG LEU A 1 0.843 1.705 -0.327 1.00 22.23 H new ATOM 0 HD11 LEU A 1 1.049 4.098 -0.873 1.00 20.43 H new ATOM 0 HD12 LEU A 1 2.584 3.230 -1.114 1.00 20.43 H new ATOM 0 HD13 LEU A 1 1.582 3.672 -2.517 1.00 20.43 H new ATOM 0 HD21 LEU A 1 -1.104 2.939 -1.198 1.00 42.42 H new ATOM 0 HD22 LEU A 1 -0.657 2.467 -2.854 1.00 42.42 H new ATOM 0 HD23 LEU A 1 -1.142 1.225 -1.675 1.00 42.42 H new ATOM 20 N GLY A 2 2.245 -2.564 -1.431 1.00 13.43 N ATOM 21 CA GLY A 2 2.168 -3.878 -2.040 1.00 73.42 C ATOM 22 C GLY A 2 3.524 -4.547 -2.150 1.00 53.22 C ATOM 23 O GLY A 2 3.699 -5.490 -2.922 1.00 42.44 O ATOM 0 H GLY A 2 2.351 -2.568 -0.417 1.00 13.43 H new ATOM 0 HA2 GLY A 2 1.502 -4.509 -1.452 1.00 73.42 H new ATOM 0 HA3 GLY A 2 1.728 -3.789 -3.034 1.00 73.42 H new ATOM 27 N LYS A 3 4.487 -4.057 -1.377 1.00 62.50 N ATOM 28 CA LYS A 3 5.835 -4.612 -1.390 1.00 65.52 C ATOM 29 C LYS A 3 5.986 -5.700 -0.332 1.00 23.43 C ATOM 30 O LYS A 3 6.668 -6.702 -0.550 1.00 74.54 O ATOM 31 CB LYS A 3 6.866 -3.507 -1.151 1.00 65.12 C ATOM 32 CG LYS A 3 7.762 -3.241 -2.349 1.00 53.00 C ATOM 33 CD LYS A 3 8.380 -1.854 -2.286 1.00 70.40 C ATOM 34 CE LYS A 3 9.895 -1.924 -2.170 1.00 71.41 C ATOM 35 NZ LYS A 3 10.540 -0.634 -2.541 1.00 72.41 N ATOM 0 H LYS A 3 4.359 -3.276 -0.733 1.00 62.50 H new ATOM 0 HA LYS A 3 6.008 -5.056 -2.370 1.00 65.52 H new ATOM 0 HB2 LYS A 3 6.345 -2.587 -0.886 1.00 65.12 H new ATOM 0 HB3 LYS A 3 7.486 -3.779 -0.297 1.00 65.12 H new ATOM 0 HG2 LYS A 3 8.552 -3.991 -2.387 1.00 53.00 H new ATOM 0 HG3 LYS A 3 7.183 -3.341 -3.267 1.00 53.00 H new ATOM 0 HD2 LYS A 3 8.108 -1.292 -3.180 1.00 70.40 H new ATOM 0 HD3 LYS A 3 7.973 -1.312 -1.432 1.00 70.40 H new ATOM 0 HE2 LYS A 3 10.169 -2.186 -1.148 1.00 71.41 H new ATOM 0 HE3 LYS A 3 10.272 -2.717 -2.815 1.00 71.41 H new ATOM 0 HZ1 LYS A 3 11.572 -0.723 -2.449 1.00 72.41 H new ATOM 0 HZ2 LYS A 3 10.299 -0.396 -3.524 1.00 72.41 H new ATOM 0 HZ3 LYS A 3 10.200 0.119 -1.909 1.00 72.41 H new ATOM 49 N TYR A 4 5.346 -5.497 0.814 1.00 20.32 N ATOM 50 CA TYR A 4 5.410 -6.461 1.907 1.00 41.33 C ATOM 51 C TYR A 4 4.585 -7.704 1.586 1.00 5.41 C ATOM 52 O TYR A 4 5.079 -8.828 1.672 1.00 12.41 O ATOM 53 CB TYR A 4 4.911 -5.825 3.205 1.00 12.12 C ATOM 54 CG TYR A 4 4.914 -4.313 3.180 1.00 64.14 C ATOM 55 CD1 TYR A 4 6.054 -3.596 3.522 1.00 43.22 C ATOM 56 CD2 TYR A 4 3.778 -3.602 2.814 1.00 2.13 C ATOM 57 CE1 TYR A 4 6.062 -2.214 3.501 1.00 62.54 C ATOM 58 CE2 TYR A 4 3.777 -2.221 2.789 1.00 45.23 C ATOM 59 CZ TYR A 4 4.922 -1.532 3.133 1.00 54.41 C ATOM 60 OH TYR A 4 4.924 -0.156 3.110 1.00 5.31 O ATOM 0 H TYR A 4 4.777 -4.674 1.011 1.00 20.32 H new ATOM 0 HA TYR A 4 6.450 -6.760 2.034 1.00 41.33 H new ATOM 0 HB2 TYR A 4 3.898 -6.174 3.405 1.00 12.12 H new ATOM 0 HB3 TYR A 4 5.535 -6.167 4.031 1.00 12.12 H new ATOM 0 HD1 TYR A 4 6.949 -4.128 3.809 1.00 43.22 H new ATOM 0 HD2 TYR A 4 2.880 -4.138 2.544 1.00 2.13 H new ATOM 0 HE1 TYR A 4 6.956 -1.672 3.771 1.00 62.54 H new ATOM 0 HE2 TYR A 4 2.885 -1.684 2.502 1.00 45.23 H new ATOM 0 HH TYR A 4 4.043 0.168 2.828 1.00 5.31 H new ATOM 70 N GLU A 5 3.327 -7.491 1.215 1.00 34.24 N ATOM 71 CA GLU A 5 2.433 -8.594 0.882 1.00 72.02 C ATOM 72 C GLU A 5 2.957 -9.375 -0.320 1.00 40.20 C ATOM 73 O GLU A 5 2.417 -10.422 -0.675 1.00 64.12 O ATOM 74 CB GLU A 5 1.026 -8.069 0.588 1.00 0.33 C ATOM 75 CG GLU A 5 0.376 -7.373 1.773 1.00 65.41 C ATOM 76 CD GLU A 5 -1.136 -7.345 1.675 1.00 54.21 C ATOM 77 OE1 GLU A 5 -1.776 -8.340 2.074 1.00 73.24 O ATOM 78 OE2 GLU A 5 -1.680 -6.326 1.199 1.00 33.04 O ATOM 0 H GLU A 5 2.904 -6.566 1.137 1.00 34.24 H new ATOM 0 HA GLU A 5 2.391 -9.265 1.740 1.00 72.02 H new ATOM 0 HB2 GLU A 5 1.075 -7.373 -0.249 1.00 0.33 H new ATOM 0 HB3 GLU A 5 0.395 -8.901 0.275 1.00 0.33 H new ATOM 0 HG2 GLU A 5 0.667 -7.881 2.692 1.00 65.41 H new ATOM 0 HG3 GLU A 5 0.751 -6.352 1.840 1.00 65.41 H new ATOM 85 N GLN A 6 4.011 -8.856 -0.941 1.00 44.11 N ATOM 86 CA GLN A 6 4.608 -9.503 -2.104 1.00 33.45 C ATOM 87 C GLN A 6 5.768 -10.403 -1.690 1.00 73.11 C ATOM 88 O GLN A 6 5.979 -11.467 -2.273 1.00 24.04 O ATOM 89 CB GLN A 6 5.092 -8.454 -3.105 1.00 64.24 C ATOM 90 CG GLN A 6 5.626 -9.049 -4.399 1.00 12.32 C ATOM 91 CD GLN A 6 5.346 -8.171 -5.603 1.00 63.52 C ATOM 92 OE1 GLN A 6 4.231 -8.151 -6.126 1.00 25.24 O ATOM 93 NE2 GLN A 6 6.360 -7.440 -6.051 1.00 50.11 N ATOM 0 H GLN A 6 4.469 -7.990 -0.659 1.00 44.11 H new ATOM 0 HA GLN A 6 3.844 -10.120 -2.577 1.00 33.45 H new ATOM 0 HB2 GLN A 6 4.269 -7.779 -3.338 1.00 64.24 H new ATOM 0 HB3 GLN A 6 5.875 -7.854 -2.640 1.00 64.24 H new ATOM 0 HG2 GLN A 6 6.701 -9.202 -4.308 1.00 12.32 H new ATOM 0 HG3 GLN A 6 5.177 -10.030 -4.556 1.00 12.32 H new ATOM 0 HE21 GLN A 6 7.267 -7.487 -5.587 1.00 50.11 H new ATOM 0 HE22 GLN A 6 6.232 -6.831 -6.859 1.00 50.11 H new ATOM 102 N TYR A 7 6.516 -9.969 -0.682 1.00 62.22 N ATOM 103 CA TYR A 7 7.657 -10.734 -0.193 1.00 31.13 C ATOM 104 C TYR A 7 7.293 -11.505 1.073 1.00 44.41 C ATOM 105 O TYR A 7 7.967 -12.467 1.442 1.00 62.01 O ATOM 106 CB TYR A 7 8.840 -9.805 0.085 1.00 53.34 C ATOM 107 CG TYR A 7 8.871 -9.270 1.499 1.00 62.24 C ATOM 108 CD1 TYR A 7 9.246 -10.083 2.561 1.00 14.35 C ATOM 109 CD2 TYR A 7 8.527 -7.952 1.771 1.00 5.33 C ATOM 110 CE1 TYR A 7 9.275 -9.599 3.855 1.00 40.41 C ATOM 111 CE2 TYR A 7 8.555 -7.459 3.062 1.00 44.45 C ATOM 112 CZ TYR A 7 8.929 -8.286 4.100 1.00 43.12 C ATOM 113 OH TYR A 7 8.959 -7.799 5.387 1.00 73.43 O ATOM 0 H TYR A 7 6.353 -9.092 -0.188 1.00 62.22 H new ATOM 0 HA TYR A 7 7.940 -11.450 -0.965 1.00 31.13 H new ATOM 0 HB2 TYR A 7 9.767 -10.343 -0.111 1.00 53.34 H new ATOM 0 HB3 TYR A 7 8.804 -8.967 -0.611 1.00 53.34 H new ATOM 0 HD1 TYR A 7 9.519 -11.111 2.372 1.00 14.35 H new ATOM 0 HD2 TYR A 7 8.233 -7.302 0.960 1.00 5.33 H new ATOM 0 HE1 TYR A 7 9.567 -10.245 4.670 1.00 40.41 H new ATOM 0 HE2 TYR A 7 8.285 -6.431 3.257 1.00 44.45 H new ATOM 0 HH TYR A 7 8.689 -6.857 5.387 1.00 73.43 H new ATOM 123 N ILE A 8 6.224 -11.074 1.733 1.00 75.22 N ATOM 124 CA ILE A 8 5.769 -11.724 2.956 1.00 54.31 C ATOM 125 C ILE A 8 4.819 -12.876 2.646 1.00 52.31 C ATOM 126 O ILE A 8 4.554 -13.723 3.499 1.00 74.33 O ATOM 127 CB ILE A 8 5.060 -10.727 3.893 1.00 64.24 C ATOM 128 CG1 ILE A 8 5.136 -11.214 5.341 1.00 13.33 C ATOM 129 CG2 ILE A 8 3.612 -10.537 3.467 1.00 63.15 C ATOM 130 CD1 ILE A 8 6.291 -10.622 6.118 1.00 22.20 C ATOM 0 H ILE A 8 5.657 -10.278 1.442 1.00 75.22 H new ATOM 0 HA ILE A 8 6.656 -12.112 3.456 1.00 54.31 H new ATOM 0 HB ILE A 8 5.566 -9.764 3.826 1.00 64.24 H new ATOM 0 HG12 ILE A 8 4.203 -10.967 5.848 1.00 13.33 H new ATOM 0 HG13 ILE A 8 5.224 -12.300 5.346 1.00 13.33 H new ATOM 0 HG21 ILE A 8 3.125 -9.830 4.139 1.00 63.15 H new ATOM 0 HG22 ILE A 8 3.580 -10.151 2.448 1.00 63.15 H new ATOM 0 HG23 ILE A 8 3.092 -11.494 3.508 1.00 63.15 H new ATOM 0 HD11 ILE A 8 6.283 -11.012 7.136 1.00 22.20 H new ATOM 0 HD12 ILE A 8 7.230 -10.890 5.635 1.00 22.20 H new ATOM 0 HD13 ILE A 8 6.194 -9.537 6.144 1.00 22.20 H new ATOM 142 N LYS A 9 4.310 -12.902 1.419 1.00 50.12 N ATOM 143 CA LYS A 9 3.392 -13.951 0.993 1.00 34.40 C ATOM 144 C LYS A 9 4.146 -15.239 0.678 1.00 73.24 C ATOM 145 O LYS A 9 3.538 -16.279 0.425 1.00 33.31 O ATOM 146 CB LYS A 9 2.600 -13.497 -0.236 1.00 22.44 C ATOM 147 CG LYS A 9 3.467 -13.234 -1.454 1.00 43.34 C ATOM 148 CD LYS A 9 2.811 -13.743 -2.727 1.00 30.55 C ATOM 149 CE LYS A 9 1.497 -13.029 -3.000 1.00 54.25 C ATOM 150 NZ LYS A 9 1.690 -11.565 -3.191 1.00 4.44 N ATOM 0 H LYS A 9 4.518 -12.208 0.701 1.00 50.12 H new ATOM 0 HA LYS A 9 2.699 -14.147 1.811 1.00 34.40 H new ATOM 0 HB2 LYS A 9 1.861 -14.259 -0.484 1.00 22.44 H new ATOM 0 HB3 LYS A 9 2.050 -12.589 0.011 1.00 22.44 H new ATOM 0 HG2 LYS A 9 3.655 -12.164 -1.543 1.00 43.34 H new ATOM 0 HG3 LYS A 9 4.435 -13.718 -1.324 1.00 43.34 H new ATOM 0 HD2 LYS A 9 3.487 -13.598 -3.569 1.00 30.55 H new ATOM 0 HD3 LYS A 9 2.633 -14.815 -2.642 1.00 30.55 H new ATOM 0 HE2 LYS A 9 1.031 -13.453 -3.890 1.00 54.25 H new ATOM 0 HE3 LYS A 9 0.812 -13.200 -2.170 1.00 54.25 H new ATOM 0 HZ1 LYS A 9 0.817 -11.147 -3.572 1.00 4.44 H new ATOM 0 HZ2 LYS A 9 1.916 -11.123 -2.277 1.00 4.44 H new ATOM 0 HZ3 LYS A 9 2.472 -11.402 -3.857 1.00 4.44 H new ATOM 164 N TRP A 10 5.471 -15.162 0.695 1.00 24.35 N ATOM 165 CA TRP A 10 6.308 -16.323 0.413 1.00 70.24 C ATOM 166 C TRP A 10 6.218 -17.346 1.540 1.00 64.35 C ATOM 167 O TRP A 10 5.847 -18.502 1.333 1.00 41.22 O ATOM 168 CB TRP A 10 7.762 -15.893 0.212 1.00 10.01 C ATOM 169 CG TRP A 10 8.097 -15.580 -1.215 1.00 4.44 C ATOM 170 CD1 TRP A 10 8.300 -14.342 -1.756 1.00 73.33 C ATOM 171 CD2 TRP A 10 8.267 -16.519 -2.281 1.00 62.43 C ATOM 172 NE1 TRP A 10 8.585 -14.456 -3.096 1.00 22.45 N ATOM 173 CE2 TRP A 10 8.572 -15.782 -3.442 1.00 2.41 C ATOM 174 CE3 TRP A 10 8.194 -17.912 -2.369 1.00 34.13 C ATOM 175 CZ2 TRP A 10 8.801 -16.391 -4.672 1.00 63.44 C ATOM 176 CZ3 TRP A 10 8.421 -18.516 -3.591 1.00 11.22 C ATOM 177 CH2 TRP A 10 8.723 -17.756 -4.729 1.00 74.41 C ATOM 0 H TRP A 10 5.990 -14.308 0.901 1.00 24.35 H new ATOM 0 HA TRP A 10 5.944 -16.788 -0.504 1.00 70.24 H new ATOM 0 HB2 TRP A 10 7.962 -15.015 0.826 1.00 10.01 H new ATOM 0 HB3 TRP A 10 8.420 -16.686 0.567 1.00 10.01 H new ATOM 0 HD1 TRP A 10 8.245 -13.411 -1.211 1.00 73.33 H new ATOM 0 HE1 TRP A 10 8.775 -13.680 -3.730 1.00 22.45 H new ATOM 0 HE3 TRP A 10 7.964 -18.506 -1.497 1.00 34.13 H new ATOM 0 HZ2 TRP A 10 9.032 -15.807 -5.551 1.00 63.44 H new ATOM 0 HZ3 TRP A 10 8.365 -19.592 -3.670 1.00 11.22 H new ATOM 0 HH2 TRP A 10 8.898 -18.257 -5.669 1.00 74.41 H new ATOM 188 N PRO A 11 6.566 -16.915 2.761 1.00 14.21 N ATOM 189 CA PRO A 11 6.532 -17.779 3.945 1.00 15.40 C ATOM 190 C PRO A 11 5.109 -18.129 4.366 1.00 15.02 C ATOM 191 O PRO A 11 4.821 -19.271 4.726 1.00 41.34 O ATOM 192 CB PRO A 11 7.215 -16.932 5.022 1.00 54.33 C ATOM 193 CG PRO A 11 7.007 -15.523 4.584 1.00 13.12 C ATOM 194 CD PRO A 11 7.018 -15.550 3.081 1.00 72.32 C ATOM 0 HA PRO A 11 7.019 -18.737 3.764 1.00 15.40 H new ATOM 0 HB2 PRO A 11 6.776 -17.110 6.004 1.00 54.33 H new ATOM 0 HB3 PRO A 11 8.276 -17.170 5.099 1.00 54.33 H new ATOM 0 HG2 PRO A 11 6.061 -15.133 4.960 1.00 13.12 H new ATOM 0 HG3 PRO A 11 7.794 -14.875 4.968 1.00 13.12 H new ATOM 0 HD2 PRO A 11 6.351 -14.797 2.661 1.00 72.32 H new ATOM 0 HD3 PRO A 11 8.013 -15.353 2.683 1.00 72.32 H new ATOM 202 N TRP A 12 4.223 -17.141 4.319 1.00 55.11 N ATOM 203 CA TRP A 12 2.828 -17.346 4.696 1.00 44.15 C ATOM 204 C TRP A 12 2.245 -18.560 3.981 1.00 14.05 C ATOM 205 O TRP A 12 1.391 -19.261 4.526 1.00 53.45 O ATOM 206 CB TRP A 12 2.002 -16.101 4.369 1.00 2.23 C ATOM 207 CG TRP A 12 2.416 -14.891 5.152 1.00 61.41 C ATOM 208 CD1 TRP A 12 2.012 -13.603 4.945 1.00 34.52 C ATOM 209 CD2 TRP A 12 3.317 -14.858 6.264 1.00 13.44 C ATOM 210 NE1 TRP A 12 2.607 -12.771 5.862 1.00 14.03 N ATOM 211 CE2 TRP A 12 3.411 -13.516 6.683 1.00 1.13 C ATOM 212 CE3 TRP A 12 4.051 -15.830 6.949 1.00 52.12 C ATOM 213 CZ2 TRP A 12 4.211 -13.125 7.754 1.00 71.31 C ATOM 214 CZ3 TRP A 12 4.844 -15.441 8.011 1.00 43.50 C ATOM 215 CH2 TRP A 12 4.919 -14.098 8.406 1.00 72.12 C ATOM 0 H TRP A 12 4.445 -16.190 4.024 1.00 55.11 H new ATOM 0 HA TRP A 12 2.790 -17.527 5.770 1.00 44.15 H new ATOM 0 HB2 TRP A 12 2.091 -15.884 3.305 1.00 2.23 H new ATOM 0 HB3 TRP A 12 0.950 -16.310 4.565 1.00 2.23 H new ATOM 0 HD1 TRP A 12 1.326 -13.285 4.174 1.00 34.52 H new ATOM 0 HE1 TRP A 12 2.472 -11.762 5.922 1.00 14.03 H new ATOM 0 HE3 TRP A 12 3.999 -16.867 6.653 1.00 52.12 H new ATOM 0 HZ2 TRP A 12 4.271 -12.091 8.059 1.00 71.31 H new ATOM 0 HZ3 TRP A 12 5.416 -16.184 8.546 1.00 43.50 H new ATOM 0 HH2 TRP A 12 5.548 -13.826 9.241 1.00 72.12 H new ATOM 226 N TYR A 13 2.710 -18.804 2.761 1.00 11.44 N ATOM 227 CA TYR A 13 2.232 -19.933 1.972 1.00 14.44 C ATOM 228 C TYR A 13 2.117 -21.188 2.832 1.00 75.04 C ATOM 229 O TYR A 13 1.046 -21.786 2.938 1.00 54.12 O ATOM 230 CB TYR A 13 3.171 -20.192 0.793 1.00 20.35 C ATOM 231 CG TYR A 13 2.651 -19.661 -0.523 1.00 63.33 C ATOM 232 CD1 TYR A 13 2.019 -18.426 -0.596 1.00 4.23 C ATOM 233 CD2 TYR A 13 2.791 -20.395 -1.695 1.00 31.02 C ATOM 234 CE1 TYR A 13 1.542 -17.937 -1.796 1.00 42.24 C ATOM 235 CE2 TYR A 13 2.318 -19.913 -2.900 1.00 63.31 C ATOM 236 CZ TYR A 13 1.694 -18.684 -2.946 1.00 5.13 C ATOM 237 OH TYR A 13 1.221 -18.201 -4.144 1.00 70.12 O ATOM 0 H TYR A 13 3.418 -18.235 2.297 1.00 11.44 H new ATOM 0 HA TYR A 13 1.242 -19.684 1.590 1.00 14.44 H new ATOM 0 HB2 TYR A 13 4.138 -19.735 1.003 1.00 20.35 H new ATOM 0 HB3 TYR A 13 3.338 -21.265 0.702 1.00 20.35 H new ATOM 0 HD1 TYR A 13 1.899 -17.838 0.302 1.00 4.23 H new ATOM 0 HD2 TYR A 13 3.278 -21.359 -1.663 1.00 31.02 H new ATOM 0 HE1 TYR A 13 1.053 -16.975 -1.834 1.00 42.24 H new ATOM 0 HE2 TYR A 13 2.436 -20.496 -3.802 1.00 63.31 H new ATOM 0 HH TYR A 13 1.409 -18.849 -4.855 1.00 70.12 H new ATOM 247 N VAL A 14 3.229 -21.582 3.444 1.00 15.23 N ATOM 248 CA VAL A 14 3.254 -22.765 4.296 1.00 1.32 C ATOM 249 C VAL A 14 2.003 -22.844 5.164 1.00 3.13 C ATOM 250 O VAL A 14 1.503 -23.931 5.452 1.00 71.33 O ATOM 251 CB VAL A 14 4.498 -22.775 5.205 1.00 73.31 C ATOM 252 CG1 VAL A 14 5.767 -22.669 4.374 1.00 63.11 C ATOM 253 CG2 VAL A 14 4.422 -21.648 6.224 1.00 31.40 C ATOM 0 H VAL A 14 4.124 -21.099 3.366 1.00 15.23 H new ATOM 0 HA VAL A 14 3.289 -23.631 3.635 1.00 1.32 H new ATOM 0 HB VAL A 14 4.524 -23.721 5.745 1.00 73.31 H new ATOM 0 HG11 VAL A 14 6.635 -22.678 5.033 1.00 63.11 H new ATOM 0 HG12 VAL A 14 5.824 -23.514 3.688 1.00 63.11 H new ATOM 0 HG13 VAL A 14 5.753 -21.739 3.805 1.00 63.11 H new ATOM 0 HG21 VAL A 14 5.309 -21.670 6.858 1.00 31.40 H new ATOM 0 HG22 VAL A 14 4.371 -20.691 5.705 1.00 31.40 H new ATOM 0 HG23 VAL A 14 3.532 -21.774 6.841 1.00 31.40 H new ATOM 263 N TRP A 15 1.503 -21.685 5.578 1.00 22.42 N ATOM 264 CA TRP A 15 0.309 -21.623 6.414 1.00 64.42 C ATOM 265 C TRP A 15 -0.951 -21.559 5.558 1.00 11.44 C ATOM 266 O TRP A 15 -1.861 -22.375 5.713 1.00 42.42 O ATOM 267 CB TRP A 15 0.374 -20.409 7.342 1.00 72.23 C ATOM 268 CG TRP A 15 -0.924 -20.121 8.034 1.00 22.44 C ATOM 269 CD1 TRP A 15 -1.596 -18.933 8.054 1.00 54.01 C ATOM 270 CD2 TRP A 15 -1.703 -21.039 8.809 1.00 14.23 C ATOM 271 NE1 TRP A 15 -2.747 -19.056 8.794 1.00 33.43 N ATOM 272 CE2 TRP A 15 -2.837 -20.339 9.268 1.00 45.42 C ATOM 273 CE3 TRP A 15 -1.556 -22.384 9.159 1.00 41.34 C ATOM 274 CZ2 TRP A 15 -3.813 -20.939 10.058 1.00 72.45 C ATOM 275 CZ3 TRP A 15 -2.526 -22.978 9.943 1.00 60.52 C ATOM 276 CH2 TRP A 15 -3.643 -22.257 10.385 1.00 72.34 C ATOM 0 H TRP A 15 1.905 -20.776 5.349 1.00 22.42 H new ATOM 0 HA TRP A 15 0.270 -22.530 7.017 1.00 64.42 H new ATOM 0 HB2 TRP A 15 1.148 -20.574 8.091 1.00 72.23 H new ATOM 0 HB3 TRP A 15 0.671 -19.534 6.764 1.00 72.23 H new ATOM 0 HD1 TRP A 15 -1.271 -18.029 7.561 1.00 54.01 H new ATOM 0 HE1 TRP A 15 -3.425 -18.313 8.963 1.00 33.43 H new ATOM 0 HE3 TRP A 15 -0.699 -22.949 8.823 1.00 41.34 H new ATOM 0 HZ2 TRP A 15 -4.674 -20.384 10.401 1.00 72.45 H new ATOM 0 HZ3 TRP A 15 -2.421 -24.017 10.220 1.00 60.52 H new ATOM 0 HH2 TRP A 15 -4.384 -22.751 10.996 1.00 72.34 H new ATOM 287 N LEU A 16 -0.999 -20.585 4.656 1.00 12.43 N ATOM 288 CA LEU A 16 -2.149 -20.414 3.775 1.00 13.13 C ATOM 289 C LEU A 16 -1.710 -20.328 2.317 1.00 32.11 C ATOM 290 O LEU A 16 -0.960 -19.431 1.936 1.00 52.43 O ATOM 291 CB LEU A 16 -2.929 -19.155 4.160 1.00 61.20 C ATOM 292 CG LEU A 16 -3.872 -18.598 3.093 1.00 1.43 C ATOM 293 CD1 LEU A 16 -5.127 -18.027 3.736 1.00 44.22 C ATOM 294 CD2 LEU A 16 -3.167 -17.537 2.260 1.00 13.22 C ATOM 0 H LEU A 16 -0.255 -19.902 4.515 1.00 12.43 H new ATOM 0 HA LEU A 16 -2.796 -21.284 3.890 1.00 13.13 H new ATOM 0 HB2 LEU A 16 -3.513 -19.373 5.054 1.00 61.20 H new ATOM 0 HB3 LEU A 16 -2.214 -18.376 4.427 1.00 61.20 H new ATOM 0 HG LEU A 16 -4.166 -19.414 2.433 1.00 1.43 H new ATOM 0 HD11 LEU A 16 -5.786 -17.635 2.962 1.00 44.22 H new ATOM 0 HD12 LEU A 16 -5.643 -18.813 4.288 1.00 44.22 H new ATOM 0 HD13 LEU A 16 -4.852 -17.224 4.419 1.00 44.22 H new ATOM 0 HD21 LEU A 16 -3.853 -17.152 1.506 1.00 13.22 H new ATOM 0 HD22 LEU A 16 -2.844 -16.722 2.907 1.00 13.22 H new ATOM 0 HD23 LEU A 16 -2.299 -17.977 1.770 1.00 13.22 H new ATOM 306 N GLY A 17 -2.185 -21.268 1.505 1.00 50.21 N ATOM 307 CA GLY A 17 -1.832 -21.279 0.097 1.00 34.13 C ATOM 308 C GLY A 17 -0.750 -22.292 -0.221 1.00 52.42 C ATOM 309 O GLY A 17 -0.426 -22.519 -1.387 1.00 74.11 O ATOM 0 H GLY A 17 -2.807 -22.021 1.797 1.00 50.21 H new ATOM 0 HA2 GLY A 17 -2.720 -21.502 -0.495 1.00 34.13 H new ATOM 0 HA3 GLY A 17 -1.493 -20.286 -0.197 1.00 34.13 H new ATOM 313 N PHE A 18 -0.188 -22.900 0.817 1.00 24.44 N ATOM 314 CA PHE A 18 0.867 -23.892 0.643 1.00 71.52 C ATOM 315 C PHE A 18 0.467 -24.933 -0.399 1.00 64.12 C ATOM 316 O PHE A 18 1.203 -25.887 -0.651 1.00 53.12 O ATOM 317 CB PHE A 18 1.175 -24.580 1.975 1.00 40.05 C ATOM 318 CG PHE A 18 -0.043 -25.128 2.662 1.00 2.44 C ATOM 319 CD1 PHE A 18 -0.780 -24.336 3.528 1.00 33.11 C ATOM 320 CD2 PHE A 18 -0.450 -26.433 2.443 1.00 73.51 C ATOM 321 CE1 PHE A 18 -1.901 -24.838 4.163 1.00 42.11 C ATOM 322 CE2 PHE A 18 -1.570 -26.941 3.075 1.00 52.34 C ATOM 323 CZ PHE A 18 -2.297 -26.141 3.935 1.00 60.31 C ATOM 0 H PHE A 18 -0.445 -22.724 1.788 1.00 24.44 H new ATOM 0 HA PHE A 18 1.762 -23.377 0.293 1.00 71.52 H new ATOM 0 HB2 PHE A 18 1.880 -25.392 1.801 1.00 40.05 H new ATOM 0 HB3 PHE A 18 1.667 -23.868 2.638 1.00 40.05 H new ATOM 0 HD1 PHE A 18 -0.476 -23.316 3.709 1.00 33.11 H new ATOM 0 HD2 PHE A 18 0.114 -27.062 1.770 1.00 73.51 H new ATOM 0 HE1 PHE A 18 -2.466 -24.211 4.837 1.00 42.11 H new ATOM 0 HE2 PHE A 18 -1.876 -27.961 2.897 1.00 52.34 H new ATOM 0 HZ PHE A 18 -3.174 -26.534 4.428 1.00 60.31 H new TER 333 PHE A 18