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+ -173:sc= 0 (180deg=-0.0507) 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= -0.0824 K(o=-0.082,f=-0.59) 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 0.761 -0.075 -0.043 1.00 13.40 N ATOM 2 CA LEU A 1 1.894 -0.039 -0.961 1.00 53.41 C ATOM 3 C LEU A 1 1.932 -1.293 -1.828 1.00 62.10 C ATOM 4 O LEU A 1 2.168 -1.220 -3.033 1.00 61.22 O ATOM 5 CB LEU A 1 3.203 0.097 -0.182 1.00 30.23 C ATOM 6 CG LEU A 1 4.173 1.168 -0.681 1.00 24.04 C ATOM 7 CD1 LEU A 1 4.578 0.893 -2.120 1.00 64.54 C ATOM 8 CD2 LEU A 1 3.552 2.551 -0.555 1.00 14.21 C ATOM 0 H1 LEU A 1 0.686 0.837 0.452 1.00 13.40 H new ATOM 0 H2 LEU A 1 -0.113 -0.252 -0.578 1.00 13.40 H new ATOM 0 H3 LEU A 1 0.901 -0.836 0.652 1.00 13.40 H new ATOM 0 HA LEU A 1 1.775 0.827 -1.612 1.00 53.41 H new ATOM 0 HB2 LEU A 1 2.962 0.310 0.859 1.00 30.23 H new ATOM 0 HB3 LEU A 1 3.715 -0.865 -0.200 1.00 30.23 H new ATOM 0 HG LEU A 1 5.069 1.136 -0.061 1.00 24.04 H new ATOM 0 HD11 LEU A 1 5.269 1.666 -2.458 1.00 64.54 H new ATOM 0 HD12 LEU A 1 5.065 -0.080 -2.181 1.00 64.54 H new ATOM 0 HD13 LEU A 1 3.692 0.896 -2.754 1.00 64.54 H new ATOM 0 HD21 LEU A 1 4.257 3.301 -0.915 1.00 14.21 H new ATOM 0 HD22 LEU A 1 2.640 2.596 -1.150 1.00 14.21 H new ATOM 0 HD23 LEU A 1 3.314 2.749 0.490 1.00 14.21 H new ATOM 20 N GLY A 2 1.696 -2.444 -1.205 1.00 64.15 N ATOM 21 CA GLY A 2 1.707 -3.698 -1.936 1.00 34.22 C ATOM 22 C GLY A 2 3.096 -4.294 -2.045 1.00 61.03 C ATOM 23 O GLY A 2 3.347 -5.152 -2.892 1.00 44.31 O ATOM 0 H GLY A 2 1.498 -2.530 -0.208 1.00 64.15 H new ATOM 0 HA2 GLY A 2 1.048 -4.410 -1.440 1.00 34.22 H new ATOM 0 HA3 GLY A 2 1.305 -3.535 -2.936 1.00 34.22 H new ATOM 27 N LYS A 3 4.003 -3.838 -1.188 1.00 31.12 N ATOM 28 CA LYS A 3 5.375 -4.330 -1.191 1.00 23.50 C ATOM 29 C LYS A 3 5.563 -5.424 -0.145 1.00 23.34 C ATOM 30 O LYS A 3 6.292 -6.391 -0.368 1.00 31.44 O ATOM 31 CB LYS A 3 6.351 -3.182 -0.925 1.00 65.30 C ATOM 32 CG LYS A 3 7.248 -2.860 -2.108 1.00 52.30 C ATOM 33 CD LYS A 3 8.346 -3.897 -2.275 1.00 12.31 C ATOM 34 CE LYS A 3 9.117 -3.689 -3.569 1.00 51.43 C ATOM 35 NZ LYS A 3 8.363 -4.192 -4.751 1.00 2.30 N ATOM 0 H LYS A 3 3.812 -3.127 -0.482 1.00 31.12 H new ATOM 0 HA LYS A 3 5.581 -4.753 -2.174 1.00 23.50 H new ATOM 0 HB2 LYS A 3 5.785 -2.290 -0.655 1.00 65.30 H new ATOM 0 HB3 LYS A 3 6.973 -3.436 -0.067 1.00 65.30 H new ATOM 0 HG2 LYS A 3 6.649 -2.813 -3.018 1.00 52.30 H new ATOM 0 HG3 LYS A 3 7.694 -1.875 -1.970 1.00 52.30 H new ATOM 0 HD2 LYS A 3 9.031 -3.842 -1.429 1.00 12.31 H new ATOM 0 HD3 LYS A 3 7.909 -4.896 -2.267 1.00 12.31 H new ATOM 0 HE2 LYS A 3 9.330 -2.628 -3.699 1.00 51.43 H new ATOM 0 HE3 LYS A 3 10.077 -4.201 -3.506 1.00 51.43 H new ATOM 0 HZ1 LYS A 3 8.922 -4.032 -5.613 1.00 2.30 H new ATOM 0 HZ2 LYS A 3 8.182 -5.210 -4.640 1.00 2.30 H new ATOM 0 HZ3 LYS A 3 7.458 -3.686 -4.826 1.00 2.30 H new ATOM 49 N TYR A 4 4.901 -5.266 0.996 1.00 41.51 N ATOM 50 CA TYR A 4 4.996 -6.239 2.077 1.00 63.41 C ATOM 51 C TYR A 4 4.233 -7.514 1.730 1.00 23.34 C ATOM 52 O TYR A 4 4.778 -8.615 1.804 1.00 33.35 O ATOM 53 CB TYR A 4 4.453 -5.644 3.377 1.00 23.10 C ATOM 54 CG TYR A 4 4.388 -4.134 3.370 1.00 12.45 C ATOM 55 CD1 TYR A 4 5.490 -3.369 3.733 1.00 72.02 C ATOM 56 CD2 TYR A 4 3.224 -3.471 3.001 1.00 53.12 C ATOM 57 CE1 TYR A 4 5.434 -1.989 3.729 1.00 50.21 C ATOM 58 CE2 TYR A 4 3.159 -2.091 2.993 1.00 43.14 C ATOM 59 CZ TYR A 4 4.267 -1.354 3.358 1.00 73.41 C ATOM 60 OH TYR A 4 4.208 0.020 3.351 1.00 14.44 O ATOM 0 H TYR A 4 4.292 -4.472 1.196 1.00 41.51 H new ATOM 0 HA TYR A 4 6.048 -6.492 2.213 1.00 63.41 H new ATOM 0 HB2 TYR A 4 3.455 -6.042 3.560 1.00 23.10 H new ATOM 0 HB3 TYR A 4 5.082 -5.969 4.206 1.00 23.10 H new ATOM 0 HD1 TYR A 4 6.406 -3.862 4.023 1.00 72.02 H new ATOM 0 HD2 TYR A 4 2.355 -4.045 2.715 1.00 53.12 H new ATOM 0 HE1 TYR A 4 6.300 -1.410 4.015 1.00 50.21 H new ATOM 0 HE2 TYR A 4 2.246 -1.592 2.703 1.00 43.14 H new ATOM 0 HH TYR A 4 3.316 0.308 3.064 1.00 14.44 H new ATOM 70 N GLU A 5 2.969 -7.355 1.351 1.00 21.02 N ATOM 71 CA GLU A 5 2.131 -8.493 0.993 1.00 14.02 C ATOM 72 C GLU A 5 2.702 -9.232 -0.214 1.00 3.35 C ATOM 73 O GLU A 5 2.215 -10.298 -0.589 1.00 2.15 O ATOM 74 CB GLU A 5 0.704 -8.029 0.692 1.00 40.21 C ATOM 75 CG GLU A 5 0.635 -6.867 -0.285 1.00 5.34 C ATOM 76 CD GLU A 5 -0.692 -6.796 -1.015 1.00 4.22 C ATOM 77 OE1 GLU A 5 -1.704 -7.263 -0.452 1.00 24.44 O ATOM 78 OE2 GLU A 5 -0.718 -6.273 -2.149 1.00 34.44 O ATOM 0 H GLU A 5 2.503 -6.450 1.284 1.00 21.02 H new ATOM 0 HA GLU A 5 2.112 -9.178 1.841 1.00 14.02 H new ATOM 0 HB2 GLU A 5 0.136 -8.867 0.288 1.00 40.21 H new ATOM 0 HB3 GLU A 5 0.221 -7.738 1.625 1.00 40.21 H new ATOM 0 HG2 GLU A 5 0.799 -5.934 0.254 1.00 5.34 H new ATOM 0 HG3 GLU A 5 1.441 -6.961 -1.013 1.00 5.34 H new ATOM 85 N GLN A 6 3.738 -8.656 -0.816 1.00 75.23 N ATOM 86 CA GLN A 6 4.375 -9.259 -1.981 1.00 74.11 C ATOM 87 C GLN A 6 5.570 -10.112 -1.568 1.00 12.54 C ATOM 88 O GLN A 6 5.836 -11.156 -2.163 1.00 34.01 O ATOM 89 CB GLN A 6 4.822 -8.175 -2.963 1.00 11.53 C ATOM 90 CG GLN A 6 4.235 -8.335 -4.356 1.00 14.14 C ATOM 91 CD GLN A 6 4.482 -7.126 -5.236 1.00 10.20 C ATOM 92 OE1 GLN A 6 3.628 -6.247 -5.357 1.00 43.25 O ATOM 93 NE2 GLN A 6 5.655 -7.075 -5.856 1.00 40.22 N ATOM 0 H GLN A 6 4.153 -7.774 -0.517 1.00 75.23 H new ATOM 0 HA GLN A 6 3.644 -9.903 -2.470 1.00 74.11 H new ATOM 0 HB2 GLN A 6 4.538 -7.200 -2.568 1.00 11.53 H new ATOM 0 HB3 GLN A 6 5.910 -8.186 -3.033 1.00 11.53 H new ATOM 0 HG2 GLN A 6 4.666 -9.218 -4.829 1.00 14.14 H new ATOM 0 HG3 GLN A 6 3.162 -8.508 -4.276 1.00 14.14 H new ATOM 0 HE21 GLN A 6 6.333 -7.826 -5.727 1.00 40.22 H new ATOM 0 HE22 GLN A 6 5.878 -6.285 -6.461 1.00 40.22 H new ATOM 102 N TYR A 7 6.287 -9.659 -0.545 1.00 60.31 N ATOM 103 CA TYR A 7 7.456 -10.379 -0.054 1.00 31.12 C ATOM 104 C TYR A 7 7.114 -11.185 1.196 1.00 40.31 C ATOM 105 O TYR A 7 7.824 -12.125 1.555 1.00 13.32 O ATOM 106 CB TYR A 7 8.592 -9.401 0.251 1.00 20.42 C ATOM 107 CG TYR A 7 8.582 -8.886 1.673 1.00 63.14 C ATOM 108 CD1 TYR A 7 8.977 -9.697 2.729 1.00 4.14 C ATOM 109 CD2 TYR A 7 8.179 -7.588 1.959 1.00 53.54 C ATOM 110 CE1 TYR A 7 8.969 -9.230 4.030 1.00 62.35 C ATOM 111 CE2 TYR A 7 8.169 -7.112 3.256 1.00 53.13 C ATOM 112 CZ TYR A 7 8.564 -7.937 4.288 1.00 63.24 C ATOM 113 OH TYR A 7 8.556 -7.468 5.581 1.00 21.23 O ATOM 0 H TYR A 7 6.079 -8.797 -0.040 1.00 60.31 H new ATOM 0 HA TYR A 7 7.779 -11.070 -0.833 1.00 31.12 H new ATOM 0 HB2 TYR A 7 9.545 -9.893 0.058 1.00 20.42 H new ATOM 0 HB3 TYR A 7 8.526 -8.555 -0.433 1.00 20.42 H new ATOM 0 HD1 TYR A 7 9.296 -10.710 2.530 1.00 4.14 H new ATOM 0 HD2 TYR A 7 7.868 -6.939 1.153 1.00 53.54 H new ATOM 0 HE1 TYR A 7 9.278 -9.874 4.840 1.00 62.35 H new ATOM 0 HE2 TYR A 7 7.854 -6.100 3.460 1.00 53.13 H new ATOM 0 HH TYR A 7 8.246 -6.538 5.590 1.00 21.23 H new ATOM 123 N ILE A 8 6.022 -10.810 1.853 1.00 11.41 N ATOM 124 CA ILE A 8 5.584 -11.497 3.061 1.00 30.43 C ATOM 125 C ILE A 8 4.685 -12.682 2.724 1.00 22.33 C ATOM 126 O ILE A 8 4.447 -13.553 3.561 1.00 15.04 O ATOM 127 CB ILE A 8 4.827 -10.546 4.008 1.00 64.54 C ATOM 128 CG1 ILE A 8 4.909 -11.054 5.449 1.00 62.34 C ATOM 129 CG2 ILE A 8 3.377 -10.408 3.571 1.00 52.14 C ATOM 130 CD1 ILE A 8 6.033 -10.431 6.246 1.00 24.10 C ATOM 0 H ILE A 8 5.424 -10.034 1.569 1.00 11.41 H new ATOM 0 HA ILE A 8 6.483 -11.856 3.563 1.00 30.43 H new ATOM 0 HB ILE A 8 5.295 -9.563 3.962 1.00 64.54 H new ATOM 0 HG12 ILE A 8 3.963 -10.852 5.951 1.00 62.34 H new ATOM 0 HG13 ILE A 8 5.039 -12.136 5.437 1.00 62.34 H new ATOM 0 HG21 ILE A 8 2.855 -9.733 4.250 1.00 52.14 H new ATOM 0 HG22 ILE A 8 3.339 -10.006 2.559 1.00 52.14 H new ATOM 0 HG23 ILE A 8 2.896 -11.386 3.591 1.00 52.14 H new ATOM 0 HD11 ILE A 8 6.031 -10.838 7.257 1.00 24.10 H new ATOM 0 HD12 ILE A 8 6.986 -10.655 5.767 1.00 24.10 H new ATOM 0 HD13 ILE A 8 5.893 -9.351 6.289 1.00 24.10 H new ATOM 142 N LYS A 9 4.190 -12.710 1.492 1.00 61.34 N ATOM 143 CA LYS A 9 3.320 -13.790 1.041 1.00 53.45 C ATOM 144 C LYS A 9 4.129 -15.040 0.713 1.00 30.52 C ATOM 145 O LYS A 9 3.567 -16.101 0.439 1.00 54.53 O ATOM 146 CB LYS A 9 2.522 -13.349 -0.189 1.00 30.20 C ATOM 147 CG LYS A 9 3.391 -12.999 -1.384 1.00 40.14 C ATOM 148 CD LYS A 9 2.686 -13.305 -2.695 1.00 61.32 C ATOM 149 CE LYS A 9 1.423 -12.473 -2.857 1.00 4.12 C ATOM 150 NZ LYS A 9 0.222 -13.325 -3.078 1.00 41.40 N ATOM 0 H LYS A 9 4.376 -11.997 0.787 1.00 61.34 H new ATOM 0 HA LYS A 9 2.629 -14.028 1.850 1.00 53.45 H new ATOM 0 HB2 LYS A 9 1.835 -14.147 -0.471 1.00 30.20 H new ATOM 0 HB3 LYS A 9 1.914 -12.483 0.074 1.00 30.20 H new ATOM 0 HG2 LYS A 9 3.651 -11.941 -1.348 1.00 40.14 H new ATOM 0 HG3 LYS A 9 4.325 -13.559 -1.333 1.00 40.14 H new ATOM 0 HD2 LYS A 9 3.362 -13.108 -3.527 1.00 61.32 H new ATOM 0 HD3 LYS A 9 2.432 -14.364 -2.734 1.00 61.32 H new ATOM 0 HE2 LYS A 9 1.275 -11.861 -1.968 1.00 4.12 H new ATOM 0 HE3 LYS A 9 1.543 -11.790 -3.698 1.00 4.12 H new ATOM 0 HZ1 LYS A 9 -0.618 -12.721 -3.184 1.00 41.40 H new ATOM 0 HZ2 LYS A 9 0.352 -13.891 -3.941 1.00 41.40 H new ATOM 0 HZ3 LYS A 9 0.092 -13.959 -2.264 1.00 41.40 H new ATOM 164 N TRP A 10 5.450 -14.910 0.746 1.00 41.34 N ATOM 165 CA TRP A 10 6.336 -16.031 0.454 1.00 43.24 C ATOM 166 C TRP A 10 6.278 -17.074 1.564 1.00 61.22 C ATOM 167 O TRP A 10 5.957 -18.241 1.336 1.00 53.43 O ATOM 168 CB TRP A 10 7.773 -15.538 0.275 1.00 63.45 C ATOM 169 CG TRP A 10 8.109 -15.190 -1.144 1.00 2.41 C ATOM 170 CD1 TRP A 10 8.266 -13.937 -1.665 1.00 0.12 C ATOM 171 CD2 TRP A 10 8.328 -16.105 -2.223 1.00 33.22 C ATOM 172 NE1 TRP A 10 8.569 -14.019 -3.003 1.00 13.44 N ATOM 173 CE2 TRP A 10 8.613 -15.338 -3.369 1.00 3.20 C ATOM 174 CE3 TRP A 10 8.312 -17.498 -2.332 1.00 31.22 C ATOM 175 CZ2 TRP A 10 8.879 -15.919 -4.606 1.00 51.31 C ATOM 176 CZ3 TRP A 10 8.575 -18.073 -3.560 1.00 64.24 C ATOM 177 CH2 TRP A 10 8.857 -17.285 -4.684 1.00 54.31 C ATOM 0 H TRP A 10 5.931 -14.040 0.972 1.00 41.34 H new ATOM 0 HA TRP A 10 6.000 -16.496 -0.473 1.00 43.24 H new ATOM 0 HB2 TRP A 10 7.930 -14.661 0.903 1.00 63.45 H new ATOM 0 HB3 TRP A 10 8.460 -16.308 0.625 1.00 63.45 H new ATOM 0 HD1 TRP A 10 8.167 -13.017 -1.108 1.00 0.12 H new ATOM 0 HE1 TRP A 10 8.734 -13.226 -3.623 1.00 13.44 H new ATOM 0 HE3 TRP A 10 8.098 -18.114 -1.471 1.00 31.22 H new ATOM 0 HZ2 TRP A 10 9.095 -15.313 -5.473 1.00 51.31 H new ATOM 0 HZ3 TRP A 10 8.563 -19.149 -3.656 1.00 64.24 H new ATOM 0 HH2 TRP A 10 9.061 -17.765 -5.630 1.00 54.31 H new ATOM 188 N PRO A 11 6.595 -16.648 2.795 1.00 25.03 N ATOM 189 CA PRO A 11 6.586 -17.531 3.966 1.00 54.14 C ATOM 190 C PRO A 11 5.174 -17.946 4.367 1.00 42.13 C ATOM 191 O PRO A 11 4.931 -19.104 4.705 1.00 34.14 O ATOM 192 CB PRO A 11 7.223 -16.674 5.062 1.00 12.30 C ATOM 193 CG PRO A 11 6.961 -15.268 4.644 1.00 42.12 C ATOM 194 CD PRO A 11 6.988 -15.271 3.140 1.00 30.34 C ATOM 0 HA PRO A 11 7.114 -18.465 3.776 1.00 54.14 H new ATOM 0 HB2 PRO A 11 6.783 -16.886 6.036 1.00 12.30 H new ATOM 0 HB3 PRO A 11 8.292 -16.869 5.146 1.00 12.30 H new ATOM 0 HG2 PRO A 11 5.996 -14.924 5.016 1.00 42.12 H new ATOM 0 HG3 PRO A 11 7.717 -14.594 5.047 1.00 42.12 H new ATOM 0 HD2 PRO A 11 6.295 -14.539 2.724 1.00 30.34 H new ATOM 0 HD3 PRO A 11 7.978 -15.027 2.755 1.00 30.34 H new ATOM 202 N TRP A 12 4.249 -16.994 4.326 1.00 72.34 N ATOM 203 CA TRP A 12 2.861 -17.262 4.685 1.00 72.33 C ATOM 204 C TRP A 12 2.334 -18.487 3.946 1.00 60.43 C ATOM 205 O TRP A 12 1.504 -19.231 4.470 1.00 40.34 O ATOM 206 CB TRP A 12 1.987 -16.047 4.370 1.00 43.21 C ATOM 207 CG TRP A 12 2.344 -14.834 5.176 1.00 72.43 C ATOM 208 CD1 TRP A 12 1.889 -13.561 4.985 1.00 11.22 C ATOM 209 CD2 TRP A 12 3.232 -14.782 6.298 1.00 55.23 C ATOM 210 NE1 TRP A 12 2.440 -12.720 5.921 1.00 4.33 N ATOM 211 CE2 TRP A 12 3.267 -13.444 6.739 1.00 71.43 C ATOM 212 CE3 TRP A 12 3.998 -15.734 6.974 1.00 22.42 C ATOM 213 CZ2 TRP A 12 4.040 -13.039 7.823 1.00 13.25 C ATOM 214 CZ3 TRP A 12 4.765 -15.330 8.050 1.00 31.24 C ATOM 215 CH2 TRP A 12 4.781 -13.992 8.467 1.00 34.41 C ATOM 0 H TRP A 12 4.435 -16.030 4.048 1.00 72.34 H new ATOM 0 HA TRP A 12 2.821 -17.462 5.756 1.00 72.33 H new ATOM 0 HB2 TRP A 12 2.076 -15.809 3.310 1.00 43.21 H new ATOM 0 HB3 TRP A 12 0.943 -16.302 4.553 1.00 43.21 H new ATOM 0 HD1 TRP A 12 1.198 -13.260 4.212 1.00 11.22 H new ATOM 0 HE1 TRP A 12 2.262 -11.718 5.995 1.00 4.33 H new ATOM 0 HE3 TRP A 12 3.991 -16.768 6.661 1.00 22.42 H new ATOM 0 HZ2 TRP A 12 4.054 -12.008 8.145 1.00 13.25 H new ATOM 0 HZ3 TRP A 12 5.362 -16.058 8.579 1.00 31.24 H new ATOM 0 HH2 TRP A 12 5.390 -13.708 9.313 1.00 34.41 H new ATOM 226 N TYR A 13 2.821 -18.692 2.727 1.00 61.40 N ATOM 227 CA TYR A 13 2.397 -19.827 1.915 1.00 21.13 C ATOM 228 C TYR A 13 2.324 -21.100 2.754 1.00 45.33 C ATOM 229 O TYR A 13 1.278 -21.742 2.839 1.00 32.12 O ATOM 230 CB TYR A 13 3.358 -20.030 0.743 1.00 41.43 C ATOM 231 CG TYR A 13 2.830 -19.500 -0.571 1.00 41.14 C ATOM 232 CD1 TYR A 13 2.148 -18.291 -0.632 1.00 1.35 C ATOM 233 CD2 TYR A 13 3.012 -20.209 -1.752 1.00 41.34 C ATOM 234 CE1 TYR A 13 1.663 -17.803 -1.830 1.00 2.03 C ATOM 235 CE2 TYR A 13 2.532 -19.728 -2.955 1.00 40.11 C ATOM 236 CZ TYR A 13 1.858 -18.525 -2.989 1.00 1.13 C ATOM 237 OH TYR A 13 1.377 -18.043 -4.185 1.00 21.44 O ATOM 0 H TYR A 13 3.510 -18.087 2.279 1.00 61.40 H new ATOM 0 HA TYR A 13 1.402 -19.612 1.527 1.00 21.13 H new ATOM 0 HB2 TYR A 13 4.304 -19.538 0.970 1.00 41.43 H new ATOM 0 HB3 TYR A 13 3.570 -21.094 0.637 1.00 41.43 H new ATOM 0 HD1 TYR A 13 1.994 -17.723 0.273 1.00 1.35 H new ATOM 0 HD2 TYR A 13 3.538 -21.152 -1.729 1.00 41.34 H new ATOM 0 HE1 TYR A 13 1.134 -16.862 -1.859 1.00 2.03 H new ATOM 0 HE2 TYR A 13 2.684 -20.291 -3.864 1.00 40.11 H new ATOM 0 HH TYR A 13 1.599 -18.671 -4.904 1.00 21.44 H new ATOM 247 N VAL A 14 3.445 -21.458 3.372 1.00 44.01 N ATOM 248 CA VAL A 14 3.510 -22.652 4.206 1.00 65.34 C ATOM 249 C VAL A 14 2.255 -22.796 5.059 1.00 43.02 C ATOM 250 O VAL A 14 1.797 -23.907 5.324 1.00 74.23 O ATOM 251 CB VAL A 14 4.744 -22.627 5.127 1.00 23.02 C ATOM 252 CG1 VAL A 14 6.017 -22.458 4.311 1.00 11.54 C ATOM 253 CG2 VAL A 14 4.613 -21.520 6.162 1.00 2.20 C ATOM 0 H VAL A 14 4.320 -20.938 3.311 1.00 44.01 H new ATOM 0 HA VAL A 14 3.587 -23.505 3.532 1.00 65.34 H new ATOM 0 HB VAL A 14 4.803 -23.580 5.653 1.00 23.02 H new ATOM 0 HG11 VAL A 14 6.878 -22.443 4.979 1.00 11.54 H new ATOM 0 HG12 VAL A 14 6.114 -23.289 3.613 1.00 11.54 H new ATOM 0 HG13 VAL A 14 5.972 -21.521 3.756 1.00 11.54 H new ATOM 0 HG21 VAL A 14 5.493 -21.517 6.805 1.00 2.20 H new ATOM 0 HG22 VAL A 14 4.529 -20.558 5.657 1.00 2.20 H new ATOM 0 HG23 VAL A 14 3.723 -21.691 6.767 1.00 2.20 H new ATOM 263 N TRP A 15 1.705 -21.665 5.486 1.00 75.44 N ATOM 264 CA TRP A 15 0.501 -21.665 6.309 1.00 32.23 C ATOM 265 C TRP A 15 -0.753 -21.638 5.442 1.00 44.15 C ATOM 266 O TRP A 15 -1.630 -22.493 5.573 1.00 3.53 O ATOM 267 CB TRP A 15 0.507 -20.464 7.257 1.00 74.44 C ATOM 268 CG TRP A 15 -0.808 -20.241 7.940 1.00 14.22 C ATOM 269 CD1 TRP A 15 -1.580 -19.115 7.885 1.00 71.45 C ATOM 270 CD2 TRP A 15 -1.504 -21.165 8.784 1.00 61.44 C ATOM 271 NE1 TRP A 15 -2.714 -19.285 8.643 1.00 44.25 N ATOM 272 CE2 TRP A 15 -2.691 -20.534 9.204 1.00 71.13 C ATOM 273 CE3 TRP A 15 -1.241 -22.465 9.223 1.00 63.50 C ATOM 274 CZ2 TRP A 15 -3.610 -21.160 10.042 1.00 1.20 C ATOM 275 CZ3 TRP A 15 -2.153 -23.085 10.055 1.00 15.12 C ATOM 276 CH2 TRP A 15 -3.327 -22.433 10.457 1.00 3.41 C ATOM 0 H TRP A 15 2.073 -20.737 5.276 1.00 75.44 H new ATOM 0 HA TRP A 15 0.493 -22.583 6.896 1.00 32.23 H new ATOM 0 HB2 TRP A 15 1.280 -20.609 8.011 1.00 74.44 H new ATOM 0 HB3 TRP A 15 0.774 -19.568 6.696 1.00 74.44 H new ATOM 0 HD1 TRP A 15 -1.335 -18.223 7.328 1.00 71.45 H new ATOM 0 HE1 TRP A 15 -3.453 -18.593 8.767 1.00 44.25 H new ATOM 0 HE3 TRP A 15 -0.340 -22.976 8.917 1.00 63.50 H new ATOM 0 HZ2 TRP A 15 -4.514 -20.659 10.354 1.00 1.20 H new ATOM 0 HZ3 TRP A 15 -1.958 -24.089 10.402 1.00 15.12 H new ATOM 0 HH2 TRP A 15 -4.021 -22.945 11.107 1.00 3.41 H new ATOM 287 N LEU A 16 -0.831 -20.652 4.554 1.00 33.25 N ATOM 288 CA LEU A 16 -1.979 -20.514 3.664 1.00 25.10 C ATOM 289 C LEU A 16 -1.529 -20.387 2.212 1.00 23.11 C ATOM 290 O LEU A 16 -0.812 -19.454 1.853 1.00 50.01 O ATOM 291 CB LEU A 16 -2.813 -19.294 4.060 1.00 65.40 C ATOM 292 CG LEU A 16 -3.767 -18.758 2.992 1.00 24.31 C ATOM 293 CD1 LEU A 16 -5.058 -18.267 3.628 1.00 4.40 C ATOM 294 CD2 LEU A 16 -3.104 -17.644 2.196 1.00 41.41 C ATOM 0 H LEU A 16 -0.114 -19.937 4.431 1.00 33.25 H new ATOM 0 HA LEU A 16 -2.591 -21.411 3.759 1.00 25.10 H new ATOM 0 HB2 LEU A 16 -3.396 -19.549 4.945 1.00 65.40 H new ATOM 0 HB3 LEU A 16 -2.133 -18.492 4.347 1.00 65.40 H new ATOM 0 HG LEU A 16 -4.010 -19.571 2.308 1.00 24.31 H new ATOM 0 HD11 LEU A 16 -5.725 -17.889 2.853 1.00 4.40 H new ATOM 0 HD12 LEU A 16 -5.542 -19.091 4.153 1.00 4.40 H new ATOM 0 HD13 LEU A 16 -4.834 -17.468 4.335 1.00 4.40 H new ATOM 0 HD21 LEU A 16 -3.797 -17.274 1.440 1.00 41.41 H new ATOM 0 HD22 LEU A 16 -2.831 -16.830 2.867 1.00 41.41 H new ATOM 0 HD23 LEU A 16 -2.208 -18.028 1.709 1.00 41.41 H new ATOM 306 N GLY A 17 -1.957 -21.332 1.380 1.00 22.13 N ATOM 307 CA GLY A 17 -1.590 -21.306 -0.024 1.00 21.44 C ATOM 308 C GLY A 17 -0.464 -22.269 -0.346 1.00 50.33 C ATOM 309 O GLY A 17 -0.119 -22.464 -1.512 1.00 11.40 O ATOM 0 H GLY A 17 -2.551 -22.115 1.653 1.00 22.13 H new ATOM 0 HA2 GLY A 17 -2.462 -21.555 -0.629 1.00 21.44 H new ATOM 0 HA3 GLY A 17 -1.290 -20.295 -0.299 1.00 21.44 H new ATOM 313 N PHE A 18 0.112 -22.871 0.689 1.00 62.14 N ATOM 314 CA PHE A 18 1.208 -23.816 0.510 1.00 60.51 C ATOM 315 C PHE A 18 0.862 -24.855 -0.553 1.00 63.21 C ATOM 316 O PHE A 18 1.498 -24.916 -1.605 1.00 14.11 O ATOM 317 CB PHE A 18 1.530 -24.513 1.834 1.00 42.33 C ATOM 318 CG PHE A 18 0.329 -25.120 2.499 1.00 33.44 C ATOM 319 CD1 PHE A 18 -0.449 -24.374 3.370 1.00 72.03 C ATOM 320 CD2 PHE A 18 -0.022 -26.438 2.255 1.00 35.30 C ATOM 321 CE1 PHE A 18 -1.556 -24.930 3.984 1.00 63.14 C ATOM 322 CE2 PHE A 18 -1.128 -27.000 2.866 1.00 51.54 C ATOM 323 CZ PHE A 18 -1.895 -26.245 3.732 1.00 41.01 C ATOM 0 H PHE A 18 -0.162 -22.721 1.660 1.00 62.14 H new ATOM 0 HA PHE A 18 2.084 -23.259 0.178 1.00 60.51 H new ATOM 0 HB2 PHE A 18 2.269 -25.294 1.654 1.00 42.33 H new ATOM 0 HB3 PHE A 18 1.986 -23.793 2.513 1.00 42.33 H new ATOM 0 HD1 PHE A 18 -0.187 -23.346 3.572 1.00 72.03 H new ATOM 0 HD2 PHE A 18 0.575 -27.033 1.580 1.00 35.30 H new ATOM 0 HE1 PHE A 18 -2.155 -24.337 4.660 1.00 63.14 H new ATOM 0 HE2 PHE A 18 -1.392 -28.028 2.666 1.00 51.54 H new ATOM 0 HZ PHE A 18 -2.758 -26.682 4.211 1.00 41.01 H new TER 333 PHE A 18