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+ 163:sc= -0.282 (180deg=-0.95) 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= -0.133 K(o=-0.13,f=-1.8) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.0521 (180deg=-0.31) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.512 -0.233 0.156 1.00 61.41 N ATOM 2 CA LEU A 1 1.600 -0.058 -0.969 1.00 63.33 C ATOM 3 C LEU A 1 1.568 -1.308 -1.844 1.00 0.24 C ATOM 4 O LEU A 1 1.355 -1.227 -3.053 1.00 4.54 O ATOM 5 CB LEU A 1 2.017 1.153 -1.806 1.00 25.44 C ATOM 6 CG LEU A 1 3.350 1.031 -2.545 1.00 63.40 C ATOM 7 CD1 LEU A 1 3.288 1.756 -3.880 1.00 64.23 C ATOM 8 CD2 LEU A 1 4.486 1.577 -1.692 1.00 34.24 C ATOM 0 H1 LEU A 1 2.741 0.695 0.565 1.00 61.41 H new ATOM 0 H2 LEU A 1 2.061 -0.828 0.880 1.00 61.41 H new ATOM 0 H3 LEU A 1 3.386 -0.691 -0.173 1.00 61.41 H new ATOM 0 HA LEU A 1 0.600 0.110 -0.571 1.00 63.33 H new ATOM 0 HB2 LEU A 1 1.235 1.350 -2.539 1.00 25.44 H new ATOM 0 HB3 LEU A 1 2.066 2.023 -1.151 1.00 25.44 H new ATOM 0 HG LEU A 1 3.542 -0.025 -2.736 1.00 63.40 H new ATOM 0 HD11 LEU A 1 4.245 1.658 -4.392 1.00 64.23 H new ATOM 0 HD12 LEU A 1 2.501 1.319 -4.495 1.00 64.23 H new ATOM 0 HD13 LEU A 1 3.073 2.811 -3.711 1.00 64.23 H new ATOM 0 HD21 LEU A 1 5.427 1.482 -2.234 1.00 34.24 H new ATOM 0 HD22 LEU A 1 4.301 2.628 -1.469 1.00 34.24 H new ATOM 0 HD23 LEU A 1 4.545 1.013 -0.761 1.00 34.24 H new ATOM 20 N GLY A 2 1.779 -2.464 -1.222 1.00 73.44 N ATOM 21 CA GLY A 2 1.768 -3.715 -1.959 1.00 15.21 C ATOM 22 C GLY A 2 3.149 -4.325 -2.086 1.00 22.32 C ATOM 23 O GLY A 2 3.381 -5.185 -2.936 1.00 50.01 O ATOM 0 H GLY A 2 1.957 -2.557 -0.222 1.00 73.44 H new ATOM 0 HA2 GLY A 2 1.106 -4.422 -1.459 1.00 15.21 H new ATOM 0 HA3 GLY A 2 1.357 -3.543 -2.954 1.00 15.21 H new ATOM 27 N LYS A 3 4.071 -3.880 -1.239 1.00 42.42 N ATOM 28 CA LYS A 3 5.438 -4.386 -1.260 1.00 22.55 C ATOM 29 C LYS A 3 5.629 -5.479 -0.212 1.00 71.03 C ATOM 30 O LYS A 3 6.345 -6.454 -0.442 1.00 4.34 O ATOM 31 CB LYS A 3 6.430 -3.248 -1.011 1.00 11.14 C ATOM 32 CG LYS A 3 7.313 -2.938 -2.207 1.00 22.22 C ATOM 33 CD LYS A 3 8.761 -2.736 -1.793 1.00 42.32 C ATOM 34 CE LYS A 3 9.372 -1.523 -2.478 1.00 41.21 C ATOM 35 NZ LYS A 3 10.517 -0.967 -1.705 1.00 13.24 N ATOM 0 H LYS A 3 3.896 -3.169 -0.529 1.00 42.42 H new ATOM 0 HA LYS A 3 5.625 -4.813 -2.245 1.00 22.55 H new ATOM 0 HB2 LYS A 3 5.878 -2.350 -0.735 1.00 11.14 H new ATOM 0 HB3 LYS A 3 7.062 -3.507 -0.161 1.00 11.14 H new ATOM 0 HG2 LYS A 3 7.250 -3.753 -2.928 1.00 22.22 H new ATOM 0 HG3 LYS A 3 6.948 -2.041 -2.707 1.00 22.22 H new ATOM 0 HD2 LYS A 3 8.817 -2.611 -0.712 1.00 42.32 H new ATOM 0 HD3 LYS A 3 9.339 -3.626 -2.042 1.00 42.32 H new ATOM 0 HE2 LYS A 3 9.709 -1.801 -3.476 1.00 41.21 H new ATOM 0 HE3 LYS A 3 8.610 -0.754 -2.602 1.00 41.21 H new ATOM 0 HZ1 LYS A 3 10.905 -0.142 -2.205 1.00 13.24 H new ATOM 0 HZ2 LYS A 3 10.191 -0.678 -0.761 1.00 13.24 H new ATOM 0 HZ3 LYS A 3 11.256 -1.693 -1.608 1.00 13.24 H new ATOM 49 N TYR A 4 4.983 -5.311 0.936 1.00 53.31 N ATOM 50 CA TYR A 4 5.082 -6.282 2.019 1.00 62.35 C ATOM 51 C TYR A 4 4.303 -7.551 1.685 1.00 25.12 C ATOM 52 O TYR A 4 4.840 -8.656 1.750 1.00 24.31 O ATOM 53 CB TYR A 4 4.560 -5.678 3.323 1.00 25.45 C ATOM 54 CG TYR A 4 4.508 -4.167 3.313 1.00 60.30 C ATOM 55 CD1 TYR A 4 5.621 -3.412 3.662 1.00 52.32 C ATOM 56 CD2 TYR A 4 3.346 -3.495 2.955 1.00 31.14 C ATOM 57 CE1 TYR A 4 5.578 -2.031 3.654 1.00 15.14 C ATOM 58 CE2 TYR A 4 3.294 -2.115 2.944 1.00 51.23 C ATOM 59 CZ TYR A 4 4.412 -1.387 3.294 1.00 21.22 C ATOM 60 OH TYR A 4 4.364 -0.012 3.285 1.00 11.02 O ATOM 0 H TYR A 4 4.385 -4.511 1.141 1.00 53.31 H new ATOM 0 HA TYR A 4 6.133 -6.544 2.143 1.00 62.35 H new ATOM 0 HB2 TYR A 4 3.560 -6.066 3.519 1.00 25.45 H new ATOM 0 HB3 TYR A 4 5.196 -6.006 4.145 1.00 25.45 H new ATOM 0 HD1 TYR A 4 6.535 -3.913 3.944 1.00 52.32 H new ATOM 0 HD2 TYR A 4 2.468 -4.061 2.681 1.00 31.14 H new ATOM 0 HE1 TYR A 4 6.452 -1.459 3.928 1.00 15.14 H new ATOM 0 HE2 TYR A 4 2.383 -1.608 2.663 1.00 51.23 H new ATOM 0 HH TYR A 4 3.471 0.282 3.007 1.00 11.02 H new ATOM 70 N GLU A 5 3.034 -7.382 1.327 1.00 3.14 N ATOM 71 CA GLU A 5 2.181 -8.513 0.984 1.00 71.32 C ATOM 72 C GLU A 5 2.728 -9.258 -0.230 1.00 61.53 C ATOM 73 O GLU A 5 2.227 -10.321 -0.596 1.00 73.12 O ATOM 74 CB GLU A 5 0.754 -8.038 0.703 1.00 11.44 C ATOM 75 CG GLU A 5 0.103 -7.337 1.884 1.00 33.32 C ATOM 76 CD GLU A 5 -1.399 -7.542 1.928 1.00 52.43 C ATOM 77 OE1 GLU A 5 -1.848 -8.692 1.740 1.00 42.31 O ATOM 78 OE2 GLU A 5 -2.126 -6.551 2.150 1.00 1.51 O ATOM 0 H GLU A 5 2.575 -6.473 1.267 1.00 3.14 H new ATOM 0 HA GLU A 5 2.168 -9.196 1.833 1.00 71.32 H new ATOM 0 HB2 GLU A 5 0.767 -7.359 -0.150 1.00 11.44 H new ATOM 0 HB3 GLU A 5 0.144 -8.895 0.419 1.00 11.44 H new ATOM 0 HG2 GLU A 5 0.544 -7.707 2.810 1.00 33.32 H new ATOM 0 HG3 GLU A 5 0.319 -6.270 1.833 1.00 33.32 H new ATOM 85 N GLN A 6 3.759 -8.692 -0.850 1.00 32.34 N ATOM 86 CA GLN A 6 4.373 -9.302 -2.023 1.00 22.21 C ATOM 87 C GLN A 6 5.566 -10.166 -1.626 1.00 73.20 C ATOM 88 O GLN A 6 5.813 -11.213 -2.225 1.00 43.01 O ATOM 89 CB GLN A 6 4.817 -8.223 -3.012 1.00 0.44 C ATOM 90 CG GLN A 6 4.293 -8.437 -4.422 1.00 65.45 C ATOM 91 CD GLN A 6 2.780 -8.381 -4.498 1.00 45.24 C ATOM 92 OE1 GLN A 6 2.112 -8.018 -3.530 1.00 51.32 O ATOM 93 NE2 GLN A 6 2.232 -8.740 -5.653 1.00 35.31 N ATOM 0 H GLN A 6 4.186 -7.812 -0.559 1.00 32.34 H new ATOM 0 HA GLN A 6 3.629 -9.939 -2.501 1.00 22.21 H new ATOM 0 HB2 GLN A 6 4.480 -7.251 -2.652 1.00 0.44 H new ATOM 0 HB3 GLN A 6 5.906 -8.193 -3.039 1.00 0.44 H new ATOM 0 HG2 GLN A 6 4.714 -7.678 -5.081 1.00 65.45 H new ATOM 0 HG3 GLN A 6 4.636 -9.404 -4.790 1.00 65.45 H new ATOM 0 HE21 GLN A 6 2.825 -9.034 -6.429 1.00 35.31 H new ATOM 0 HE22 GLN A 6 1.218 -8.722 -5.764 1.00 35.31 H new ATOM 102 N TYR A 7 6.301 -9.721 -0.613 1.00 62.14 N ATOM 103 CA TYR A 7 7.470 -10.452 -0.138 1.00 72.23 C ATOM 104 C TYR A 7 7.137 -11.256 1.115 1.00 1.33 C ATOM 105 O TYR A 7 7.838 -12.208 1.460 1.00 52.13 O ATOM 106 CB TYR A 7 8.619 -9.485 0.152 1.00 30.42 C ATOM 107 CG TYR A 7 8.631 -8.968 1.573 1.00 71.30 C ATOM 108 CD1 TYR A 7 9.026 -9.783 2.627 1.00 75.34 C ATOM 109 CD2 TYR A 7 8.248 -7.664 1.861 1.00 22.04 C ATOM 110 CE1 TYR A 7 9.037 -9.315 3.926 1.00 21.12 C ATOM 111 CE2 TYR A 7 8.258 -7.187 3.158 1.00 41.22 C ATOM 112 CZ TYR A 7 8.653 -8.016 4.187 1.00 72.33 C ATOM 113 OH TYR A 7 8.664 -7.546 5.480 1.00 43.32 O ATOM 0 H TYR A 7 6.108 -8.858 -0.105 1.00 62.14 H new ATOM 0 HA TYR A 7 7.777 -11.145 -0.921 1.00 72.23 H new ATOM 0 HB2 TYR A 7 9.565 -9.987 -0.051 1.00 30.42 H new ATOM 0 HB3 TYR A 7 8.553 -8.640 -0.533 1.00 30.42 H new ATOM 0 HD1 TYR A 7 9.330 -10.800 2.427 1.00 75.34 H new ATOM 0 HD2 TYR A 7 7.937 -7.012 1.058 1.00 22.04 H new ATOM 0 HE1 TYR A 7 9.345 -9.963 4.734 1.00 21.12 H new ATOM 0 HE2 TYR A 7 7.958 -6.170 3.365 1.00 41.22 H new ATOM 0 HH TYR A 7 8.367 -6.612 5.491 1.00 43.32 H new ATOM 123 N ILE A 8 6.063 -10.865 1.793 1.00 51.23 N ATOM 124 CA ILE A 8 5.635 -11.549 3.007 1.00 44.22 C ATOM 125 C ILE A 8 4.712 -12.719 2.683 1.00 43.53 C ATOM 126 O ILE A 8 4.472 -13.586 3.523 1.00 50.21 O ATOM 127 CB ILE A 8 4.911 -10.589 3.968 1.00 14.44 C ATOM 128 CG1 ILE A 8 5.007 -11.103 5.406 1.00 34.21 C ATOM 129 CG2 ILE A 8 3.456 -10.423 3.555 1.00 32.42 C ATOM 130 CD1 ILE A 8 6.154 -10.502 6.188 1.00 54.22 C ATOM 0 H ILE A 8 5.473 -10.078 1.522 1.00 51.23 H new ATOM 0 HA ILE A 8 6.536 -11.924 3.492 1.00 44.22 H new ATOM 0 HB ILE A 8 5.396 -9.614 3.918 1.00 14.44 H new ATOM 0 HG12 ILE A 8 4.072 -10.887 5.924 1.00 34.21 H new ATOM 0 HG13 ILE A 8 5.118 -12.187 5.389 1.00 34.21 H new ATOM 0 HG21 ILE A 8 2.958 -9.741 4.244 1.00 32.42 H new ATOM 0 HG22 ILE A 8 3.409 -10.016 2.545 1.00 32.42 H new ATOM 0 HG23 ILE A 8 2.958 -11.392 3.580 1.00 32.42 H new ATOM 0 HD11 ILE A 8 6.160 -10.912 7.198 1.00 54.22 H new ATOM 0 HD12 ILE A 8 7.096 -10.740 5.694 1.00 54.22 H new ATOM 0 HD13 ILE A 8 6.034 -9.420 6.237 1.00 54.22 H new ATOM 142 N LYS A 9 4.198 -12.738 1.458 1.00 41.53 N ATOM 143 CA LYS A 9 3.303 -13.802 1.019 1.00 24.13 C ATOM 144 C LYS A 9 4.087 -15.065 0.678 1.00 62.34 C ATOM 145 O LYS A 9 3.503 -16.116 0.411 1.00 5.13 O ATOM 146 CB LYS A 9 2.493 -13.347 -0.197 1.00 24.12 C ATOM 147 CG LYS A 9 3.351 -12.965 -1.391 1.00 21.33 C ATOM 148 CD LYS A 9 2.568 -13.050 -2.690 1.00 71.30 C ATOM 149 CE LYS A 9 2.572 -14.464 -3.252 1.00 43.31 C ATOM 150 NZ LYS A 9 3.921 -14.862 -3.741 1.00 4.11 N ATOM 0 H LYS A 9 4.386 -12.028 0.751 1.00 41.53 H new ATOM 0 HA LYS A 9 2.620 -14.029 1.837 1.00 24.13 H new ATOM 0 HB2 LYS A 9 1.813 -14.147 -0.490 1.00 24.12 H new ATOM 0 HB3 LYS A 9 1.878 -12.493 0.086 1.00 24.12 H new ATOM 0 HG2 LYS A 9 3.729 -11.951 -1.259 1.00 21.33 H new ATOM 0 HG3 LYS A 9 4.217 -13.624 -1.443 1.00 21.33 H new ATOM 0 HD2 LYS A 9 1.541 -12.728 -2.519 1.00 71.30 H new ATOM 0 HD3 LYS A 9 2.998 -12.366 -3.421 1.00 71.30 H new ATOM 0 HE2 LYS A 9 2.244 -15.162 -2.482 1.00 43.31 H new ATOM 0 HE3 LYS A 9 1.855 -14.532 -4.070 1.00 43.31 H new ATOM 0 HZ1 LYS A 9 3.828 -15.647 -4.417 1.00 4.11 H new ATOM 0 HZ2 LYS A 9 4.373 -14.052 -4.211 1.00 4.11 H new ATOM 0 HZ3 LYS A 9 4.506 -15.166 -2.937 1.00 4.11 H new ATOM 164 N TRP A 10 5.411 -14.956 0.688 1.00 14.45 N ATOM 165 CA TRP A 10 6.274 -16.090 0.381 1.00 72.41 C ATOM 166 C TRP A 10 6.216 -17.135 1.490 1.00 4.54 C ATOM 167 O TRP A 10 5.873 -18.295 1.266 1.00 61.32 O ATOM 168 CB TRP A 10 7.716 -15.621 0.180 1.00 54.13 C ATOM 169 CG TRP A 10 8.035 -15.276 -1.244 1.00 12.15 C ATOM 170 CD1 TRP A 10 8.204 -14.025 -1.766 1.00 21.35 C ATOM 171 CD2 TRP A 10 8.221 -16.194 -2.327 1.00 12.53 C ATOM 172 NE1 TRP A 10 8.484 -14.110 -3.108 1.00 61.21 N ATOM 173 CE2 TRP A 10 8.501 -15.429 -3.476 1.00 70.45 C ATOM 174 CE3 TRP A 10 8.180 -17.586 -2.437 1.00 1.01 C ATOM 175 CZ2 TRP A 10 8.737 -16.013 -4.718 1.00 63.13 C ATOM 176 CZ3 TRP A 10 8.415 -18.164 -3.670 1.00 54.41 C ATOM 177 CH2 TRP A 10 8.691 -17.378 -4.797 1.00 60.43 C ATOM 0 H TRP A 10 5.910 -14.093 0.906 1.00 14.45 H new ATOM 0 HA TRP A 10 5.916 -16.547 -0.542 1.00 72.41 H new ATOM 0 HB2 TRP A 10 7.898 -14.748 0.807 1.00 54.13 H new ATOM 0 HB3 TRP A 10 8.396 -16.403 0.518 1.00 54.13 H new ATOM 0 HD1 TRP A 10 8.129 -13.105 -1.206 1.00 21.35 H new ATOM 0 HE1 TRP A 10 8.652 -13.319 -3.730 1.00 61.21 H new ATOM 0 HE3 TRP A 10 7.968 -18.200 -1.574 1.00 1.01 H new ATOM 0 HZ2 TRP A 10 8.949 -15.410 -5.588 1.00 63.13 H new ATOM 0 HZ3 TRP A 10 8.385 -19.239 -3.767 1.00 54.41 H new ATOM 0 HH2 TRP A 10 8.871 -17.859 -5.747 1.00 60.43 H new ATOM 188 N PRO A 11 6.560 -16.715 2.717 1.00 33.45 N ATOM 189 CA PRO A 11 6.554 -17.600 3.886 1.00 0.25 C ATOM 190 C PRO A 11 5.143 -17.993 4.309 1.00 34.10 C ATOM 191 O PRO A 11 4.886 -19.148 4.649 1.00 73.12 O ATOM 192 CB PRO A 11 7.222 -16.755 4.974 1.00 52.40 C ATOM 193 CG PRO A 11 6.976 -15.344 4.562 1.00 60.21 C ATOM 194 CD PRO A 11 6.979 -15.346 3.058 1.00 3.42 C ATOM 0 HA PRO A 11 7.063 -18.543 3.686 1.00 0.25 H new ATOM 0 HB2 PRO A 11 6.793 -16.962 5.955 1.00 52.40 H new ATOM 0 HB3 PRO A 11 8.289 -16.968 5.041 1.00 52.40 H new ATOM 0 HG2 PRO A 11 6.023 -14.985 4.950 1.00 60.21 H new ATOM 0 HG3 PRO A 11 7.749 -14.683 4.953 1.00 60.21 H new ATOM 0 HD2 PRO A 11 6.291 -14.603 2.654 1.00 3.42 H new ATOM 0 HD3 PRO A 11 7.967 -15.117 2.658 1.00 3.42 H new ATOM 202 N TRP A 12 4.232 -17.027 4.285 1.00 3.40 N ATOM 203 CA TRP A 12 2.846 -17.273 4.666 1.00 71.04 C ATOM 204 C TRP A 12 2.288 -18.489 3.933 1.00 3.53 C ATOM 205 O TRP A 12 1.455 -19.220 4.469 1.00 2.44 O ATOM 206 CB TRP A 12 1.987 -16.043 4.366 1.00 20.41 C ATOM 207 CG TRP A 12 2.375 -14.838 5.168 1.00 61.10 C ATOM 208 CD1 TRP A 12 1.937 -13.557 4.986 1.00 25.24 C ATOM 209 CD2 TRP A 12 3.281 -14.801 6.276 1.00 31.52 C ATOM 210 NE1 TRP A 12 2.517 -12.726 5.915 1.00 33.51 N ATOM 211 CE2 TRP A 12 3.344 -13.466 6.719 1.00 42.45 C ATOM 212 CE3 TRP A 12 4.043 -15.767 6.939 1.00 32.23 C ATOM 213 CZ2 TRP A 12 4.140 -13.074 7.792 1.00 60.02 C ATOM 214 CZ3 TRP A 12 4.832 -15.377 8.004 1.00 4.11 C ATOM 215 CH2 TRP A 12 4.876 -14.040 8.422 1.00 33.34 C ATOM 0 H TRP A 12 4.428 -16.066 4.006 1.00 3.40 H new ATOM 0 HA TRP A 12 2.820 -17.473 5.737 1.00 71.04 H new ATOM 0 HB2 TRP A 12 2.064 -15.805 3.305 1.00 20.41 H new ATOM 0 HB3 TRP A 12 0.942 -16.281 4.564 1.00 20.41 H new ATOM 0 HD1 TRP A 12 1.238 -13.243 4.225 1.00 25.24 H new ATOM 0 HE1 TRP A 12 2.358 -11.722 5.993 1.00 33.51 H new ATOM 0 HE3 TRP A 12 4.016 -16.800 6.624 1.00 32.23 H new ATOM 0 HZ2 TRP A 12 4.175 -12.044 8.115 1.00 60.02 H new ATOM 0 HZ3 TRP A 12 5.425 -16.115 8.523 1.00 4.11 H new ATOM 0 HH2 TRP A 12 5.503 -13.767 9.258 1.00 33.34 H new ATOM 226 N TYR A 13 2.753 -18.699 2.707 1.00 75.13 N ATOM 227 CA TYR A 13 2.298 -19.826 1.900 1.00 11.44 C ATOM 228 C TYR A 13 2.219 -21.098 2.738 1.00 70.41 C ATOM 229 O TYR A 13 1.164 -21.724 2.839 1.00 32.55 O ATOM 230 CB TYR A 13 3.237 -20.041 0.712 1.00 34.11 C ATOM 231 CG TYR A 13 2.696 -19.500 -0.592 1.00 62.14 C ATOM 232 CD1 TYR A 13 2.033 -18.280 -0.639 1.00 73.12 C ATOM 233 CD2 TYR A 13 2.848 -20.209 -1.778 1.00 21.05 C ATOM 234 CE1 TYR A 13 1.537 -17.782 -1.829 1.00 33.15 C ATOM 235 CE2 TYR A 13 2.357 -19.718 -2.972 1.00 33.05 C ATOM 236 CZ TYR A 13 1.702 -18.504 -2.992 1.00 34.41 C ATOM 237 OH TYR A 13 1.209 -18.013 -4.179 1.00 43.41 O ATOM 0 H TYR A 13 3.444 -18.104 2.250 1.00 75.13 H new ATOM 0 HA TYR A 13 1.300 -19.595 1.528 1.00 11.44 H new ATOM 0 HB2 TYR A 13 4.194 -19.564 0.925 1.00 34.11 H new ATOM 0 HB3 TYR A 13 3.431 -21.108 0.601 1.00 34.11 H new ATOM 0 HD1 TYR A 13 1.903 -17.711 0.270 1.00 73.12 H new ATOM 0 HD2 TYR A 13 3.359 -21.160 -1.766 1.00 21.05 H new ATOM 0 HE1 TYR A 13 1.023 -16.832 -1.848 1.00 33.15 H new ATOM 0 HE2 TYR A 13 2.485 -20.281 -3.885 1.00 33.05 H new ATOM 0 HH TYR A 13 1.410 -18.643 -4.902 1.00 43.41 H new ATOM 247 N VAL A 14 3.344 -21.475 3.337 1.00 20.32 N ATOM 248 CA VAL A 14 3.404 -22.672 4.168 1.00 51.00 C ATOM 249 C VAL A 14 2.161 -22.797 5.041 1.00 35.52 C ATOM 250 O VAL A 14 1.689 -23.902 5.312 1.00 51.20 O ATOM 251 CB VAL A 14 4.653 -22.668 5.070 1.00 53.55 C ATOM 252 CG1 VAL A 14 5.914 -22.516 4.234 1.00 44.24 C ATOM 253 CG2 VAL A 14 4.555 -21.561 6.108 1.00 3.44 C ATOM 0 H VAL A 14 4.226 -20.969 3.262 1.00 20.32 H new ATOM 0 HA VAL A 14 3.457 -23.525 3.491 1.00 51.00 H new ATOM 0 HB VAL A 14 4.706 -23.623 5.594 1.00 53.55 H new ATOM 0 HG11 VAL A 14 6.786 -22.515 4.888 1.00 44.24 H new ATOM 0 HG12 VAL A 14 5.987 -23.347 3.532 1.00 44.24 H new ATOM 0 HG13 VAL A 14 5.874 -21.577 3.682 1.00 44.24 H new ATOM 0 HG21 VAL A 14 5.445 -21.572 6.737 1.00 3.44 H new ATOM 0 HG22 VAL A 14 4.478 -20.597 5.605 1.00 3.44 H new ATOM 0 HG23 VAL A 14 3.672 -21.719 6.727 1.00 3.44 H new ATOM 263 N TRP A 15 1.634 -21.659 5.478 1.00 24.24 N ATOM 264 CA TRP A 15 0.444 -21.642 6.322 1.00 43.45 C ATOM 265 C TRP A 15 -0.822 -21.593 5.474 1.00 33.32 C ATOM 266 O TRP A 15 -1.711 -22.434 5.619 1.00 25.40 O ATOM 267 CB TRP A 15 0.484 -20.443 7.270 1.00 1.43 C ATOM 268 CG TRP A 15 -0.816 -20.200 7.976 1.00 41.14 C ATOM 269 CD1 TRP A 15 -1.543 -19.044 7.979 1.00 1.23 C ATOM 270 CD2 TRP A 15 -1.541 -21.135 8.782 1.00 53.15 C ATOM 271 NE1 TRP A 15 -2.677 -19.204 8.739 1.00 4.21 N ATOM 272 CE2 TRP A 15 -2.699 -20.478 9.241 1.00 14.14 C ATOM 273 CE3 TRP A 15 -1.326 -22.463 9.158 1.00 74.43 C ATOM 274 CZ2 TRP A 15 -3.636 -21.106 10.058 1.00 11.42 C ATOM 275 CZ3 TRP A 15 -2.257 -23.085 9.969 1.00 41.14 C ATOM 276 CH2 TRP A 15 -3.400 -22.407 10.411 1.00 14.51 C ATOM 0 H TRP A 15 2.011 -20.736 5.262 1.00 24.24 H new ATOM 0 HA TRP A 15 0.431 -22.560 6.909 1.00 43.45 H new ATOM 0 HB2 TRP A 15 1.268 -20.601 8.011 1.00 1.43 H new ATOM 0 HB3 TRP A 15 0.755 -19.551 6.705 1.00 1.43 H new ATOM 0 HD1 TRP A 15 -1.267 -18.138 7.461 1.00 1.23 H new ATOM 0 HE1 TRP A 15 -3.387 -18.490 8.903 1.00 4.21 H new ATOM 0 HE3 TRP A 15 -0.448 -22.994 8.821 1.00 74.43 H new ATOM 0 HZ2 TRP A 15 -4.518 -20.585 10.401 1.00 11.42 H new ATOM 0 HZ3 TRP A 15 -2.100 -24.111 10.267 1.00 41.14 H new ATOM 0 HH2 TRP A 15 -4.109 -22.921 11.043 1.00 14.51 H new ATOM 287 N LEU A 16 -0.900 -20.605 4.590 1.00 60.11 N ATOM 288 CA LEU A 16 -2.059 -20.448 3.718 1.00 12.43 C ATOM 289 C LEU A 16 -1.631 -20.325 2.259 1.00 21.35 C ATOM 290 O LEU A 16 -0.905 -19.403 1.890 1.00 15.01 O ATOM 291 CB LEU A 16 -2.868 -19.216 4.129 1.00 5.25 C ATOM 292 CG LEU A 16 -3.830 -18.663 3.078 1.00 73.21 C ATOM 293 CD1 LEU A 16 -5.131 -18.217 3.727 1.00 32.12 C ATOM 294 CD2 LEU A 16 -3.188 -17.511 2.320 1.00 41.32 C ATOM 0 H LEU A 16 -0.175 -19.900 4.458 1.00 60.11 H new ATOM 0 HA LEU A 16 -2.682 -21.336 3.821 1.00 12.43 H new ATOM 0 HB2 LEU A 16 -3.441 -19.464 5.022 1.00 5.25 H new ATOM 0 HB3 LEU A 16 -2.171 -18.425 4.407 1.00 5.25 H new ATOM 0 HG LEU A 16 -4.056 -19.458 2.367 1.00 73.21 H new ATOM 0 HD11 LEU A 16 -5.803 -17.826 2.963 1.00 32.12 H new ATOM 0 HD12 LEU A 16 -5.600 -19.067 4.223 1.00 32.12 H new ATOM 0 HD13 LEU A 16 -4.923 -17.438 4.461 1.00 32.12 H new ATOM 0 HD21 LEU A 16 -3.888 -17.130 1.576 1.00 41.32 H new ATOM 0 HD22 LEU A 16 -2.931 -16.714 3.018 1.00 41.32 H new ATOM 0 HD23 LEU A 16 -2.284 -17.862 1.822 1.00 41.32 H new ATOM 306 N GLY A 17 -2.087 -21.262 1.433 1.00 14.13 N ATOM 307 CA GLY A 17 -1.743 -21.240 0.024 1.00 42.42 C ATOM 308 C GLY A 17 -0.638 -22.219 -0.319 1.00 4.25 C ATOM 309 O GLY A 17 -0.315 -22.418 -1.490 1.00 53.20 O ATOM 0 H GLY A 17 -2.689 -22.036 1.715 1.00 14.13 H new ATOM 0 HA2 GLY A 17 -2.628 -21.475 -0.567 1.00 42.42 H new ATOM 0 HA3 GLY A 17 -1.432 -20.233 -0.255 1.00 42.42 H new ATOM 313 N PHE A 18 -0.054 -22.831 0.706 1.00 25.31 N ATOM 314 CA PHE A 18 1.024 -23.793 0.508 1.00 24.22 C ATOM 315 C PHE A 18 0.646 -24.824 -0.551 1.00 35.42 C ATOM 316 O PHE A 18 1.217 -25.913 -0.603 1.00 15.00 O ATOM 317 CB PHE A 18 1.357 -24.497 1.826 1.00 53.04 C ATOM 318 CG PHE A 18 0.157 -25.087 2.510 1.00 55.53 C ATOM 319 CD1 PHE A 18 -0.595 -24.329 3.393 1.00 33.04 C ATOM 320 CD2 PHE A 18 -0.220 -26.398 2.269 1.00 53.24 C ATOM 321 CE1 PHE A 18 -1.700 -24.869 4.025 1.00 64.43 C ATOM 322 CE2 PHE A 18 -1.324 -26.944 2.897 1.00 40.42 C ATOM 323 CZ PHE A 18 -2.065 -26.178 3.775 1.00 12.22 C ATOM 0 H PHE A 18 -0.309 -22.678 1.682 1.00 25.31 H new ATOM 0 HA PHE A 18 1.903 -23.249 0.162 1.00 24.22 H new ATOM 0 HB2 PHE A 18 2.081 -25.289 1.633 1.00 53.04 H new ATOM 0 HB3 PHE A 18 1.835 -23.785 2.499 1.00 53.04 H new ATOM 0 HD1 PHE A 18 -0.315 -23.305 3.590 1.00 33.04 H new ATOM 0 HD2 PHE A 18 0.355 -27.001 1.582 1.00 53.24 H new ATOM 0 HE1 PHE A 18 -2.277 -24.269 4.713 1.00 64.43 H new ATOM 0 HE2 PHE A 18 -1.606 -27.968 2.701 1.00 40.42 H new ATOM 0 HZ PHE A 18 -2.929 -26.602 4.266 1.00 12.22 H new TER 333 PHE A 18