USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 316 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 15 THR OG1 : rot 180:sc=0.000739 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 15 THR OG1 : rot 23:sc= 0.417 USER MOD Single : C 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.170 -5.381 5.753 1.00 0.00 N ATOM 11 CA LEU A 2 14.851 -5.495 5.140 1.00 0.00 C ATOM 12 C LEU A 2 14.128 -4.145 5.179 1.00 0.00 C ATOM 13 O LEU A 2 13.674 -3.642 4.144 1.00 0.00 O ATOM 14 CB LEU A 2 14.016 -6.549 5.884 1.00 0.00 C ATOM 15 CG LEU A 2 12.579 -6.581 5.318 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.588 -7.181 3.906 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.697 -7.444 6.228 1.00 0.00 C ATOM 0 HA LEU A 2 14.975 -5.801 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.478 -7.531 5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.991 -6.319 6.949 1.00 0.00 H new ATOM 0 HG LEU A 2 12.186 -5.565 5.275 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.572 -7.201 3.513 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.217 -6.573 3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.982 -8.197 3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.682 -7.470 5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.097 -8.457 6.267 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.685 -7.019 7.232 1.00 0.00 H new ATOM 29 N PHE A 3 14.026 -3.567 6.363 1.00 0.00 N ATOM 30 CA PHE A 3 13.363 -2.282 6.511 1.00 0.00 C ATOM 31 C PHE A 3 14.162 -1.194 5.811 1.00 0.00 C ATOM 32 O PHE A 3 13.592 -0.321 5.157 1.00 0.00 O ATOM 33 CB PHE A 3 13.197 -1.940 7.992 1.00 0.00 C ATOM 34 CG PHE A 3 12.394 -3.023 8.674 1.00 0.00 C ATOM 35 CD1 PHE A 3 10.997 -2.959 8.680 1.00 0.00 C ATOM 36 CD2 PHE A 3 13.049 -4.090 9.304 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.252 -3.962 9.315 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.305 -5.092 9.938 1.00 0.00 C ATOM 39 CZ PHE A 3 10.907 -5.029 9.943 1.00 0.00 C ATOM 0 H PHE A 3 14.390 -3.962 7.230 1.00 0.00 H new ATOM 0 HA PHE A 3 12.376 -2.344 6.052 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.174 -1.845 8.466 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.695 -0.978 8.100 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.492 -2.137 8.195 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.128 -4.139 9.300 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.173 -3.912 9.320 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.810 -5.914 10.423 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.333 -5.803 10.431 1.00 0.00 H new ATOM 49 N GLY A 4 15.484 -1.248 5.945 1.00 0.00 N ATOM 50 CA GLY A 4 16.337 -0.257 5.308 1.00 0.00 C ATOM 51 C GLY A 4 16.108 -0.228 3.798 1.00 0.00 C ATOM 52 O GLY A 4 16.116 0.836 3.181 1.00 0.00 O ATOM 0 H GLY A 4 15.980 -1.959 6.482 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.134 0.728 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.383 -0.484 5.517 1.00 0.00 H new ATOM 56 N ALA A 5 15.912 -1.409 3.213 1.00 0.00 N ATOM 57 CA ALA A 5 15.687 -1.514 1.776 1.00 0.00 C ATOM 58 C ALA A 5 14.375 -0.850 1.390 1.00 0.00 C ATOM 59 O ALA A 5 14.304 -0.125 0.400 1.00 0.00 O ATOM 60 CB ALA A 5 15.658 -2.987 1.359 1.00 0.00 C ATOM 0 H ALA A 5 15.905 -2.300 3.710 1.00 0.00 H new ATOM 0 HA ALA A 5 16.503 -1.006 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.490 -3.058 0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.610 -3.455 1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.853 -3.499 1.887 1.00 0.00 H new ATOM 66 N ILE A 6 13.338 -1.103 2.178 1.00 0.00 N ATOM 67 CA ILE A 6 12.027 -0.526 1.906 1.00 0.00 C ATOM 68 C ILE A 6 12.048 0.989 2.135 1.00 0.00 C ATOM 69 O ILE A 6 11.533 1.752 1.326 1.00 0.00 O ATOM 70 CB ILE A 6 10.973 -1.170 2.810 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.850 -2.661 2.467 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.612 -0.480 2.592 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.021 -3.366 3.542 1.00 0.00 C ATOM 0 H ILE A 6 13.378 -1.699 3.005 1.00 0.00 H new ATOM 0 HA ILE A 6 11.775 -0.720 0.863 1.00 0.00 H new ATOM 0 HB ILE A 6 11.272 -1.058 3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.379 -2.783 1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.840 -3.113 2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.863 -0.940 3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.698 0.579 2.835 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.311 -0.590 1.550 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.934 -4.425 3.298 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.511 -3.256 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.027 -2.921 3.585 1.00 0.00 H new ATOM 85 N ALA A 7 12.646 1.406 3.241 1.00 0.00 N ATOM 86 CA ALA A 7 12.723 2.827 3.568 1.00 0.00 C ATOM 87 C ALA A 7 13.588 3.567 2.548 1.00 0.00 C ATOM 88 O ALA A 7 13.234 4.657 2.091 1.00 0.00 O ATOM 89 CB ALA A 7 13.316 3.005 4.971 1.00 0.00 C ATOM 0 H ALA A 7 13.083 0.788 3.925 1.00 0.00 H new ATOM 0 HA ALA A 7 11.716 3.244 3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.371 4.067 5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.682 2.501 5.701 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.317 2.574 5.001 1.00 0.00 H new ATOM 95 N ALA A 8 14.714 2.973 2.198 1.00 0.00 N ATOM 96 CA ALA A 8 15.615 3.584 1.240 1.00 0.00 C ATOM 97 C ALA A 8 14.976 3.620 -0.142 1.00 0.00 C ATOM 98 O ALA A 8 15.231 4.529 -0.930 1.00 0.00 O ATOM 99 CB ALA A 8 16.924 2.806 1.181 1.00 0.00 C ATOM 0 H ALA A 8 15.025 2.072 2.561 1.00 0.00 H new ATOM 0 HA ALA A 8 15.820 4.605 1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.593 3.274 0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.393 2.809 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.723 1.779 0.877 1.00 0.00 H new ATOM 105 N PHE A 9 14.137 2.627 -0.431 1.00 0.00 N ATOM 106 CA PHE A 9 13.465 2.562 -1.721 1.00 0.00 C ATOM 107 C PHE A 9 12.592 3.796 -1.932 1.00 0.00 C ATOM 108 O PHE A 9 12.535 4.342 -3.019 1.00 0.00 O ATOM 109 CB PHE A 9 12.605 1.294 -1.800 1.00 0.00 C ATOM 110 CG PHE A 9 11.723 1.351 -3.036 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.299 1.290 -4.311 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.332 1.464 -2.902 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.488 1.344 -5.448 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.523 1.518 -4.041 1.00 0.00 C ATOM 115 CZ PHE A 9 10.100 1.458 -5.314 1.00 0.00 C ATOM 0 H PHE A 9 13.910 1.864 0.207 1.00 0.00 H new ATOM 0 HA PHE A 9 14.221 2.532 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.244 0.411 -1.837 1.00 0.00 H new ATOM 0 HB3 PHE A 9 11.989 1.204 -0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.370 1.201 -4.416 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.886 1.509 -1.920 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.933 1.298 -6.431 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.452 1.606 -3.938 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.474 1.500 -6.193 1.00 0.00 H new ATOM 125 N ILE A 10 11.926 4.220 -0.886 1.00 0.00 N ATOM 126 CA ILE A 10 11.059 5.393 -0.964 1.00 0.00 C ATOM 127 C ILE A 10 11.876 6.673 -1.077 1.00 0.00 C ATOM 128 O ILE A 10 11.487 7.602 -1.784 1.00 0.00 O ATOM 129 CB ILE A 10 10.179 5.467 0.275 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.404 4.148 0.422 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.177 6.633 0.132 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.548 4.175 1.702 1.00 0.00 C ATOM 0 H ILE A 10 11.961 3.778 0.033 1.00 0.00 H new ATOM 0 HA ILE A 10 10.439 5.296 -1.855 1.00 0.00 H new ATOM 0 HB ILE A 10 10.802 5.631 1.154 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.766 3.994 -0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.101 3.310 0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.548 6.683 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.723 7.570 0.020 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.552 6.470 -0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.004 3.235 1.795 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.195 4.308 2.569 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.839 5.001 1.648 1.00 0.00 H new ATOM 144 N GLU A 11 12.998 6.732 -0.364 1.00 0.00 N ATOM 145 CA GLU A 11 13.846 7.938 -0.371 1.00 0.00 C ATOM 146 C GLU A 11 14.809 7.960 -1.563 1.00 0.00 C ATOM 147 O GLU A 11 14.845 8.927 -2.326 1.00 0.00 O ATOM 148 CB GLU A 11 14.670 7.977 0.931 1.00 0.00 C ATOM 149 CG GLU A 11 13.869 8.676 2.030 1.00 0.00 C ATOM 150 CD GLU A 11 12.564 7.932 2.276 1.00 0.00 C ATOM 151 OE1 GLU A 11 11.607 8.203 1.569 1.00 0.00 O ATOM 152 OE2 GLU A 11 12.538 7.105 3.171 1.00 0.00 O ATOM 0 H GLU A 11 13.345 5.972 0.222 1.00 0.00 H new ATOM 0 HA GLU A 11 13.191 8.806 -0.451 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.924 6.964 1.242 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.609 8.503 0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.454 8.715 2.949 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.661 9.706 1.741 1.00 0.00 H new ATOM 159 N GLY A 12 15.594 6.895 -1.708 1.00 0.00 N ATOM 160 CA GLY A 12 16.586 6.824 -2.796 1.00 0.00 C ATOM 161 C GLY A 12 16.121 5.905 -3.910 1.00 0.00 C ATOM 162 O GLY A 12 16.931 5.281 -4.592 1.00 0.00 O ATOM 0 H GLY A 12 15.570 6.077 -1.099 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.762 7.823 -3.196 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.537 6.467 -2.401 1.00 0.00 H new ATOM 166 N GLY A 13 14.814 5.835 -4.096 1.00 0.00 N ATOM 167 CA GLY A 13 14.242 5.002 -5.151 1.00 0.00 C ATOM 168 C GLY A 13 14.956 3.655 -5.241 1.00 0.00 C ATOM 169 O GLY A 13 15.407 3.114 -4.239 1.00 0.00 O ATOM 0 H GLY A 13 14.128 6.341 -3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.182 4.842 -4.956 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.316 5.520 -6.107 1.00 0.00 H new ATOM 173 N TRP A 14 15.057 3.125 -6.452 1.00 0.00 N ATOM 174 CA TRP A 14 15.715 1.838 -6.660 1.00 0.00 C ATOM 175 C TRP A 14 17.121 1.839 -6.059 1.00 0.00 C ATOM 176 O TRP A 14 17.466 0.967 -5.269 1.00 0.00 O ATOM 177 CB TRP A 14 15.803 1.532 -8.152 1.00 0.00 C ATOM 178 CG TRP A 14 16.478 0.216 -8.348 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.813 0.018 -8.310 1.00 0.00 C ATOM 180 CD2 TRP A 14 15.879 -1.081 -8.612 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.072 -1.325 -8.529 1.00 0.00 N ATOM 182 CE2 TRP A 14 16.907 -2.042 -8.723 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.545 -1.513 -8.764 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.631 -3.381 -8.975 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.264 -2.867 -9.020 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.309 -3.798 -9.125 1.00 0.00 C ATOM 0 H TRP A 14 14.696 3.560 -7.301 1.00 0.00 H new ATOM 0 HA TRP A 14 15.122 1.071 -6.162 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.805 1.510 -8.590 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.358 2.318 -8.664 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.557 0.782 -8.137 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.006 -1.734 -8.545 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.736 -0.802 -8.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.437 -4.095 -9.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.240 -3.192 -9.136 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.089 -4.837 -9.322 1.00 0.00 H new ATOM 197 N THR A 15 17.925 2.822 -6.437 1.00 0.00 N ATOM 198 CA THR A 15 19.289 2.922 -5.927 1.00 0.00 C ATOM 199 C THR A 15 19.303 2.834 -4.401 1.00 0.00 C ATOM 200 O THR A 15 20.212 2.245 -3.812 1.00 0.00 O ATOM 201 CB THR A 15 19.911 4.259 -6.372 1.00 0.00 C ATOM 202 OG1 THR A 15 19.785 4.390 -7.783 1.00 0.00 O ATOM 203 CG2 THR A 15 21.397 4.299 -5.987 1.00 0.00 C ATOM 0 H THR A 15 17.661 3.559 -7.091 1.00 0.00 H new ATOM 0 HA THR A 15 19.872 2.093 -6.329 1.00 0.00 H new ATOM 0 HB THR A 15 19.391 5.079 -5.877 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.178 5.241 -8.069 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.830 5.247 -6.305 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.496 4.199 -4.906 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.922 3.479 -6.476 1.00 0.00 H new ATOM 211 N GLY A 16 18.305 3.416 -3.778 1.00 0.00 N ATOM 212 CA GLY A 16 18.210 3.397 -2.327 1.00 0.00 C ATOM 213 C GLY A 16 17.974 1.977 -1.813 1.00 0.00 C ATOM 214 O GLY A 16 18.468 1.602 -0.750 1.00 0.00 O ATOM 0 H GLY A 16 17.546 3.909 -4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.127 3.797 -1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.395 4.045 -2.004 1.00 0.00 H new ATOM 218 N MET A 17 17.224 1.195 -2.571 1.00 0.00 N ATOM 219 CA MET A 17 16.931 -0.181 -2.174 1.00 0.00 C ATOM 220 C MET A 17 18.216 -0.984 -2.031 1.00 0.00 C ATOM 221 O MET A 17 18.407 -1.696 -1.042 1.00 0.00 O ATOM 222 CB MET A 17 16.023 -0.845 -3.212 1.00 0.00 C ATOM 223 CG MET A 17 15.661 -2.255 -2.755 1.00 0.00 C ATOM 224 SD MET A 17 14.349 -2.915 -3.823 1.00 0.00 S ATOM 225 CE MET A 17 15.421 -3.684 -5.063 1.00 0.00 C ATOM 0 H MET A 17 16.808 1.481 -3.457 1.00 0.00 H new ATOM 0 HA MET A 17 16.422 -0.158 -1.210 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.118 -0.253 -3.348 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.527 -0.884 -4.178 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.539 -2.900 -2.797 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.327 -2.239 -1.717 1.00 0.00 H new ATOM 0 HE1 MET A 17 14.808 -4.158 -5.830 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.051 -2.922 -5.522 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.050 -4.435 -4.585 1.00 0.00 H new ATOM 235 N ILE A 18 19.097 -0.866 -3.014 1.00 0.00 N ATOM 236 CA ILE A 18 20.359 -1.593 -2.980 1.00 0.00 C ATOM 237 C ILE A 18 21.190 -1.165 -1.778 1.00 0.00 C ATOM 238 O ILE A 18 21.677 -2.000 -1.024 1.00 0.00 O ATOM 239 CB ILE A 18 21.145 -1.330 -4.258 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.300 -1.750 -5.472 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.448 -2.148 -4.241 1.00 0.00 C ATOM 242 CD1 ILE A 18 20.988 -1.294 -6.780 1.00 0.00 C ATOM 0 H ILE A 18 18.964 -0.280 -3.838 1.00 0.00 H new ATOM 0 HA ILE A 18 20.141 -2.658 -2.898 1.00 0.00 H new ATOM 0 HB ILE A 18 21.383 -0.268 -4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.170 -2.832 -5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.305 -1.310 -5.402 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.009 -1.958 -5.156 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.049 -1.856 -3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.210 -3.210 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.382 -1.596 -7.634 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.094 -0.209 -6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.973 -1.755 -6.853 1.00 0.00 H new ATOM 254 N ASP A 19 21.354 0.142 -1.609 1.00 0.00 N ATOM 255 CA ASP A 19 22.137 0.662 -0.498 1.00 0.00 C ATOM 256 C ASP A 19 21.532 0.237 0.833 1.00 0.00 C ATOM 257 O ASP A 19 22.248 -0.172 1.747 1.00 0.00 O ATOM 258 CB ASP A 19 22.192 2.189 -0.571 1.00 0.00 C ATOM 259 CG ASP A 19 23.221 2.724 0.419 1.00 0.00 C ATOM 260 OD1 ASP A 19 22.899 2.805 1.594 1.00 0.00 O ATOM 261 OD2 ASP A 19 24.317 3.045 -0.011 1.00 0.00 O ATOM 0 H ASP A 19 20.958 0.855 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 19 23.146 0.256 -0.569 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.451 2.503 -1.582 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.210 2.607 -0.349 1.00 0.00 H new ATOM 266 N GLY A 20 20.212 0.338 0.939 1.00 0.00 N ATOM 267 CA GLY A 20 19.527 -0.034 2.168 1.00 0.00 C ATOM 268 C GLY A 20 19.710 -1.515 2.470 1.00 0.00 C ATOM 269 O GLY A 20 19.886 -1.907 3.624 1.00 0.00 O ATOM 0 H GLY A 20 19.600 0.672 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.912 0.560 2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.465 0.194 2.079 1.00 0.00 H new ATOM 273 N TRP A 21 19.663 -2.337 1.425 1.00 0.00 N ATOM 274 CA TRP A 21 19.821 -3.780 1.592 1.00 0.00 C ATOM 275 C TRP A 21 21.246 -4.122 2.018 1.00 0.00 C ATOM 276 O TRP A 21 21.458 -4.970 2.884 1.00 0.00 O ATOM 277 CB TRP A 21 19.487 -4.500 0.282 1.00 0.00 C ATOM 278 CG TRP A 21 19.629 -5.979 0.473 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.641 -6.731 -0.019 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.756 -6.888 1.194 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.443 -8.046 0.361 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.291 -8.192 1.111 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.556 -6.707 1.912 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.667 -9.278 1.710 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.922 -7.807 2.521 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.480 -9.091 2.418 1.00 0.00 C ATOM 0 H TRP A 21 19.518 -2.033 0.462 1.00 0.00 H new ATOM 0 HA TRP A 21 19.135 -4.111 2.372 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.470 -4.259 -0.029 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.152 -4.160 -0.512 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.467 -6.365 -0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.070 -8.813 0.118 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.122 -5.722 1.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.099 -10.264 1.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.003 -7.662 3.069 1.00 0.00 H new ATOM 0 HH2 TRP A 21 16.991 -9.933 2.886 1.00 0.00 H new ATOM 365 N PHE B 3 33.995 -3.564 6.364 1.00 0.00 N ATOM 366 CA PHE B 3 33.454 -2.260 6.722 1.00 0.00 C ATOM 367 C PHE B 3 34.180 -1.153 5.962 1.00 0.00 C ATOM 368 O PHE B 3 33.550 -0.277 5.365 1.00 0.00 O ATOM 369 CB PHE B 3 33.602 -2.029 8.225 1.00 0.00 C ATOM 370 CG PHE B 3 32.754 -3.029 8.975 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.361 -2.965 8.890 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.364 -4.021 9.758 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.574 -3.891 9.586 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.578 -4.945 10.454 1.00 0.00 C ATOM 375 CZ PHE B 3 31.183 -4.881 10.367 1.00 0.00 C ATOM 0 HA PHE B 3 32.398 -2.239 6.453 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.647 -2.130 8.518 1.00 0.00 H new ATOM 0 HB3 PHE B 3 33.297 -1.014 8.479 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.891 -2.202 8.288 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.441 -4.071 9.823 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.497 -3.842 9.520 1.00 0.00 H new ATOM 0 HE2 PHE B 3 33.047 -5.707 11.058 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.576 -5.596 10.903 1.00 0.00 H new ATOM 385 N GLY B 4 35.507 -1.195 5.989 1.00 0.00 N ATOM 386 CA GLY B 4 36.307 -0.190 5.299 1.00 0.00 C ATOM 387 C GLY B 4 36.031 -0.209 3.804 1.00 0.00 C ATOM 388 O GLY B 4 35.910 0.838 3.173 1.00 0.00 O ATOM 0 H GLY B 4 36.049 -1.908 6.477 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.083 0.798 5.702 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.366 -0.375 5.480 1.00 0.00 H new ATOM 392 N ALA B 5 35.928 -1.408 3.244 1.00 0.00 N ATOM 393 CA ALA B 5 35.661 -1.557 1.817 1.00 0.00 C ATOM 394 C ALA B 5 34.381 -0.818 1.422 1.00 0.00 C ATOM 395 O ALA B 5 34.400 0.060 0.557 1.00 0.00 O ATOM 396 CB ALA B 5 35.521 -3.051 1.465 1.00 0.00 C ATOM 0 H ALA B 5 36.024 -2.287 3.752 1.00 0.00 H new ATOM 0 HA ALA B 5 36.497 -1.126 1.266 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.322 -3.156 0.399 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.445 -3.572 1.715 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.697 -3.483 2.033 1.00 0.00 H new ATOM 402 N ILE B 6 33.281 -1.182 2.055 1.00 0.00 N ATOM 403 CA ILE B 6 31.999 -0.553 1.759 1.00 0.00 C ATOM 404 C ILE B 6 32.065 0.947 2.023 1.00 0.00 C ATOM 405 O ILE B 6 31.546 1.753 1.239 1.00 0.00 O ATOM 406 CB ILE B 6 30.897 -1.178 2.632 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.901 -2.704 2.441 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.526 -0.613 2.215 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.953 -3.351 3.454 1.00 0.00 C ATOM 0 H ILE B 6 33.245 -1.905 2.774 1.00 0.00 H new ATOM 0 HA ILE B 6 31.769 -0.716 0.706 1.00 0.00 H new ATOM 0 HB ILE B 6 31.083 -0.939 3.679 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.591 -2.954 1.426 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.910 -3.094 2.572 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.746 -1.056 2.834 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.523 0.469 2.347 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.337 -0.851 1.168 1.00 0.00 H new ATOM 0 HD11 ILE B 6 29.957 -4.432 3.317 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.283 -3.112 4.465 1.00 0.00 H new ATOM 0 HD13 ILE B 6 28.943 -2.970 3.302 1.00 0.00 H new ATOM 421 N ALA B 7 32.697 1.321 3.130 1.00 0.00 N ATOM 422 CA ALA B 7 32.815 2.731 3.487 1.00 0.00 C ATOM 423 C ALA B 7 33.625 3.485 2.442 1.00 0.00 C ATOM 424 O ALA B 7 33.188 4.509 1.928 1.00 0.00 O ATOM 425 CB ALA B 7 33.484 2.868 4.853 1.00 0.00 C ATOM 0 H ALA B 7 33.131 0.676 3.790 1.00 0.00 H new ATOM 0 HA ALA B 7 31.814 3.160 3.528 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.569 3.923 5.113 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.884 2.356 5.605 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.478 2.422 4.818 1.00 0.00 H new ATOM 431 N ALA B 8 34.806 2.965 2.134 1.00 0.00 N ATOM 432 CA ALA B 8 35.676 3.595 1.152 1.00 0.00 C ATOM 433 C ALA B 8 35.010 3.615 -0.221 1.00 0.00 C ATOM 434 O ALA B 8 35.307 4.469 -1.050 1.00 0.00 O ATOM 435 CB ALA B 8 37.000 2.834 1.066 1.00 0.00 C ATOM 0 H ALA B 8 35.182 2.112 2.549 1.00 0.00 H new ATOM 0 HA ALA B 8 35.865 4.621 1.467 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.646 3.311 0.329 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.490 2.845 2.040 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.809 1.803 0.768 1.00 0.00 H new ATOM 441 N PHE B 9 34.116 2.673 -0.453 1.00 0.00 N ATOM 442 CA PHE B 9 33.424 2.601 -1.731 1.00 0.00 C ATOM 443 C PHE B 9 32.580 3.850 -1.947 1.00 0.00 C ATOM 444 O PHE B 9 32.656 4.487 -2.999 1.00 0.00 O ATOM 445 CB PHE B 9 32.525 1.356 -1.773 1.00 0.00 C ATOM 446 CG PHE B 9 32.183 1.022 -3.210 1.00 0.00 C ATOM 447 CD1 PHE B 9 33.174 0.544 -4.068 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.871 1.192 -3.680 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.860 0.232 -5.396 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.557 0.880 -5.007 1.00 0.00 C ATOM 451 CZ PHE B 9 31.551 0.401 -5.865 1.00 0.00 C ATOM 0 H PHE B 9 33.852 1.952 0.218 1.00 0.00 H new ATOM 0 HA PHE B 9 34.168 2.535 -2.525 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.033 0.513 -1.304 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.613 1.535 -1.204 1.00 0.00 H new ATOM 0 HD1 PHE B 9 34.184 0.415 -3.707 1.00 0.00 H new ATOM 0 HD2 PHE B 9 30.104 1.564 -3.017 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.627 -0.139 -6.059 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.547 1.009 -5.368 1.00 0.00 H new ATOM 0 HZ PHE B 9 31.310 0.161 -6.890 1.00 0.00 H new ATOM 461 N ILE B 10 31.773 4.194 -0.952 1.00 0.00 N ATOM 462 CA ILE B 10 30.919 5.370 -1.053 1.00 0.00 C ATOM 463 C ILE B 10 31.708 6.643 -0.736 1.00 0.00 C ATOM 464 O ILE B 10 31.721 7.590 -1.523 1.00 0.00 O ATOM 465 CB ILE B 10 29.745 5.247 -0.079 1.00 0.00 C ATOM 466 CG1 ILE B 10 28.945 3.978 -0.402 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.811 6.502 -0.210 1.00 0.00 C ATOM 468 CD1 ILE B 10 27.894 3.748 0.686 1.00 0.00 C ATOM 0 H ILE B 10 31.692 3.681 -0.074 1.00 0.00 H new ATOM 0 HA ILE B 10 30.545 5.433 -2.075 1.00 0.00 H new ATOM 0 HB ILE B 10 30.127 5.189 0.940 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.462 4.077 -1.374 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.614 3.119 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE B 10 27.977 6.409 0.486 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.378 7.403 0.022 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.428 6.566 -1.229 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.325 2.847 0.458 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.388 3.630 1.650 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.219 4.603 0.726 1.00 0.00 H new ATOM 701 N PHE C 3 -1.134 -3.655 6.332 1.00 0.00 N ATOM 702 CA PHE C 3 -1.723 -2.366 6.641 1.00 0.00 C ATOM 703 C PHE C 3 -0.942 -1.238 5.972 1.00 0.00 C ATOM 704 O PHE C 3 -1.525 -0.349 5.355 1.00 0.00 O ATOM 705 CB PHE C 3 -1.740 -2.147 8.156 1.00 0.00 C ATOM 706 CG PHE C 3 -2.531 -3.257 8.817 1.00 0.00 C ATOM 707 CD1 PHE C 3 -3.931 -3.248 8.759 1.00 0.00 C ATOM 708 CD2 PHE C 3 -1.865 -4.293 9.482 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.663 -4.275 9.368 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.597 -5.320 10.090 1.00 0.00 C ATOM 711 CZ PHE C 3 -3.996 -5.311 10.033 1.00 0.00 C ATOM 0 HA PHE C 3 -2.744 -2.359 6.260 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.721 -2.131 8.543 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.185 -1.180 8.390 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.445 -2.449 8.245 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -0.786 -4.300 9.526 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.742 -4.268 9.325 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.083 -6.119 10.603 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.561 -6.103 10.502 1.00 0.00 H new ATOM 721 N GLY C 4 0.381 -1.284 6.098 1.00 0.00 N ATOM 722 CA GLY C 4 1.231 -0.263 5.502 1.00 0.00 C ATOM 723 C GLY C 4 1.066 -0.237 3.993 1.00 0.00 C ATOM 724 O GLY C 4 1.068 0.825 3.380 1.00 0.00 O ATOM 0 H GLY C 4 0.884 -2.013 6.604 1.00 0.00 H new ATOM 0 HA2 GLY C 4 0.980 0.713 5.917 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.273 -0.458 5.755 1.00 0.00 H new ATOM 728 N ALA C 5 0.926 -1.412 3.397 1.00 0.00 N ATOM 729 CA ALA C 5 0.761 -1.514 1.949 1.00 0.00 C ATOM 730 C ALA C 5 -0.524 -0.833 1.502 1.00 0.00 C ATOM 731 O ALA C 5 -0.518 -0.032 0.566 1.00 0.00 O ATOM 732 CB ALA C 5 0.736 -2.987 1.529 1.00 0.00 C ATOM 0 H ALA C 5 0.923 -2.306 3.888 1.00 0.00 H new ATOM 0 HA ALA C 5 1.604 -1.014 1.472 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.613 -3.055 0.448 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.673 -3.464 1.818 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.095 -3.492 2.021 1.00 0.00 H new ATOM 738 N ILE C 6 -1.617 -1.147 2.166 1.00 0.00 N ATOM 739 CA ILE C 6 -2.898 -0.550 1.816 1.00 0.00 C ATOM 740 C ILE C 6 -2.840 0.963 1.995 1.00 0.00 C ATOM 741 O ILE C 6 -3.351 1.714 1.168 1.00 0.00 O ATOM 742 CB ILE C 6 -4.009 -1.137 2.699 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.094 -2.653 2.466 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.359 -0.494 2.345 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.058 -3.280 3.481 1.00 0.00 C ATOM 0 H ILE C 6 -1.649 -1.805 2.944 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.116 -0.774 0.772 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.779 -0.933 3.745 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.437 -2.856 1.451 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.105 -3.102 2.564 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.140 -0.917 2.977 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.303 0.582 2.508 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.592 -0.691 1.299 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.115 -4.355 3.312 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.696 -3.090 4.492 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.048 -2.841 3.362 1.00 0.00 H new ATOM 757 N ALA C 7 -2.221 1.399 3.073 1.00 0.00 N ATOM 758 CA ALA C 7 -2.105 2.825 3.349 1.00 0.00 C ATOM 759 C ALA C 7 -1.255 3.511 2.280 1.00 0.00 C ATOM 760 O ALA C 7 -1.632 4.554 1.750 1.00 0.00 O ATOM 761 CB ALA C 7 -1.471 3.044 4.746 1.00 0.00 C ATOM 0 H ALA C 7 -1.791 0.794 3.772 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.103 3.263 3.335 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.388 4.113 4.944 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.099 2.581 5.507 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.479 2.592 4.770 1.00 0.00 H new ATOM 767 N ALA C 8 -0.116 2.924 1.973 1.00 0.00 N ATOM 768 CA ALA C 8 0.769 3.497 0.972 1.00 0.00 C ATOM 769 C ALA C 8 0.044 3.623 -0.368 1.00 0.00 C ATOM 770 O ALA C 8 0.309 4.538 -1.145 1.00 0.00 O ATOM 771 CB ALA C 8 2.032 2.613 0.809 1.00 0.00 C ATOM 0 H ALA C 8 0.219 2.058 2.396 1.00 0.00 H new ATOM 0 HA ALA C 8 1.071 4.491 1.302 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.688 3.051 0.057 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.560 2.554 1.761 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.737 1.612 0.494 1.00 0.00 H new ATOM 777 N PHE C 9 -0.870 2.691 -0.630 1.00 0.00 N ATOM 778 CA PHE C 9 -1.625 2.701 -1.872 1.00 0.00 C ATOM 779 C PHE C 9 -2.532 3.929 -1.944 1.00 0.00 C ATOM 780 O PHE C 9 -2.622 4.585 -2.980 1.00 0.00 O ATOM 781 CB PHE C 9 -2.474 1.425 -1.975 1.00 0.00 C ATOM 782 CG PHE C 9 -3.143 1.372 -3.335 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.401 1.007 -4.463 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.503 1.685 -3.464 1.00 0.00 C ATOM 785 CE1 PHE C 9 -3.015 0.957 -5.718 1.00 0.00 C ATOM 786 CE2 PHE C 9 -5.117 1.634 -4.719 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.377 1.271 -5.844 1.00 0.00 C ATOM 0 H PHE C 9 -1.102 1.924 0.001 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.921 2.739 -2.703 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.847 0.545 -1.832 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.227 1.411 -1.187 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.353 0.764 -4.364 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -5.077 1.966 -2.593 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.442 0.677 -6.590 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.165 1.876 -4.817 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.852 1.232 -6.813 1.00 0.00 H new ATOM 797 N ILE C 10 -3.205 4.232 -0.833 1.00 0.00 N ATOM 798 CA ILE C 10 -4.109 5.383 -0.784 1.00 0.00 C ATOM 799 C ILE C 10 -3.327 6.691 -0.772 1.00 0.00 C ATOM 800 O ILE C 10 -3.650 7.624 -1.505 1.00 0.00 O ATOM 801 CB ILE C 10 -4.986 5.304 0.459 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.861 4.044 0.379 1.00 0.00 C ATOM 803 CG2 ILE C 10 -5.882 6.551 0.532 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.587 3.820 1.722 1.00 0.00 C ATOM 0 H ILE C 10 -3.143 3.703 0.037 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.735 5.360 -1.676 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.360 5.258 1.350 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.590 4.148 -0.425 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.244 3.177 0.140 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.510 6.496 1.421 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.259 7.444 0.582 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.513 6.598 -0.356 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.205 2.925 1.657 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.852 3.696 2.517 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.218 4.681 1.943 1.00 0.00 H new ATOM 816 N GLU C 11 -2.298 6.752 0.064 1.00 0.00 N ATOM 817 CA GLU C 11 -1.479 7.954 0.167 1.00 0.00 C ATOM 818 C GLU C 11 -0.926 8.344 -1.199 1.00 0.00 C ATOM 819 O GLU C 11 -0.469 9.470 -1.393 1.00 0.00 O ATOM 820 CB GLU C 11 -0.317 7.714 1.150 1.00 0.00 C ATOM 821 CG GLU C 11 -0.788 7.992 2.589 1.00 0.00 C ATOM 822 CD GLU C 11 -1.973 7.090 2.940 1.00 0.00 C ATOM 823 OE1 GLU C 11 -3.086 7.450 2.596 1.00 0.00 O ATOM 824 OE2 GLU C 11 -1.748 6.061 3.546 1.00 0.00 O ATOM 0 H GLU C 11 -2.012 5.989 0.677 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.103 8.768 0.536 1.00 0.00 H new ATOM 0 HB2 GLU C 11 0.037 6.687 1.065 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.523 8.362 0.900 1.00 0.00 H new ATOM 0 HG2 GLU C 11 0.030 7.818 3.287 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -1.076 9.039 2.690 1.00 0.00 H new ATOM 869 N THR C 15 -5.992 11.035 -7.470 1.00 0.00 N ATOM 870 CA THR C 15 -5.800 11.592 -8.800 1.00 0.00 C ATOM 871 C THR C 15 -4.533 11.023 -9.448 1.00 0.00 C ATOM 872 O THR C 15 -4.500 10.768 -10.650 1.00 0.00 O ATOM 873 CB THR C 15 -5.694 13.132 -8.717 1.00 0.00 C ATOM 874 OG1 THR C 15 -6.674 13.618 -7.807 1.00 0.00 O ATOM 875 CG2 THR C 15 -5.935 13.746 -10.099 1.00 0.00 C ATOM 0 HA THR C 15 -6.659 11.320 -9.413 1.00 0.00 H new ATOM 0 HB THR C 15 -4.698 13.408 -8.372 1.00 0.00 H new ATOM 0 HG1 THR C 15 -6.927 12.903 -7.186 1.00 0.00 H new ATOM 0 HG21 THR C 15 -5.859 14.831 -10.033 1.00 0.00 H new ATOM 0 HG22 THR C 15 -5.188 13.372 -10.799 1.00 0.00 H new ATOM 0 HG23 THR C 15 -6.930 13.473 -10.450 1.00 0.00 H new ATOM 883 N GLY C 16 -3.498 10.831 -8.637 1.00 0.00 N ATOM 884 CA GLY C 16 -2.236 10.294 -9.135 1.00 0.00 C ATOM 885 C GLY C 16 -2.429 8.888 -9.687 1.00 0.00 C ATOM 886 O GLY C 16 -1.844 8.524 -10.708 1.00 0.00 O ATOM 0 H GLY C 16 -3.507 11.038 -7.638 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -1.841 10.945 -9.915 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -1.500 10.276 -8.331 1.00 0.00 H new ATOM 890 N MET C 17 -3.253 8.105 -9.011 1.00 0.00 N ATOM 891 CA MET C 17 -3.519 6.737 -9.445 1.00 0.00 C ATOM 892 C MET C 17 -4.076 6.720 -10.868 1.00 0.00 C ATOM 893 O MET C 17 -3.556 6.025 -11.740 1.00 0.00 O ATOM 894 CB MET C 17 -4.518 6.068 -8.494 1.00 0.00 C ATOM 895 CG MET C 17 -4.814 4.642 -8.983 1.00 0.00 C ATOM 896 SD MET C 17 -5.609 3.705 -7.660 1.00 0.00 S ATOM 897 CE MET C 17 -7.325 4.044 -8.131 1.00 0.00 C ATOM 0 H MET C 17 -3.748 8.387 -8.165 1.00 0.00 H new ATOM 0 HA MET C 17 -2.579 6.185 -9.430 1.00 0.00 H new ATOM 0 HB2 MET C 17 -4.111 6.040 -7.483 1.00 0.00 H new ATOM 0 HB3 MET C 17 -5.440 6.648 -8.451 1.00 0.00 H new ATOM 0 HG2 MET C 17 -5.461 4.674 -9.860 1.00 0.00 H new ATOM 0 HG3 MET C 17 -3.889 4.151 -9.286 1.00 0.00 H new ATOM 0 HE1 MET C 17 -7.999 3.549 -7.431 1.00 0.00 H new ATOM 0 HE2 MET C 17 -7.503 5.119 -8.108 1.00 0.00 H new ATOM 0 HE3 MET C 17 -7.507 3.668 -9.138 1.00 0.00 H new ATOM 907 N ILE C 18 -5.131 7.482 -11.092 1.00 0.00 N ATOM 908 CA ILE C 18 -5.747 7.541 -12.411 1.00 0.00 C ATOM 909 C ILE C 18 -4.734 8.007 -13.450 1.00 0.00 C ATOM 910 O ILE C 18 -4.697 7.497 -14.569 1.00 0.00 O ATOM 911 CB ILE C 18 -6.944 8.493 -12.389 1.00 0.00 C ATOM 912 CG1 ILE C 18 -8.022 7.928 -11.450 1.00 0.00 C ATOM 913 CG2 ILE C 18 -7.522 8.625 -13.815 1.00 0.00 C ATOM 914 CD1 ILE C 18 -9.108 8.979 -11.233 1.00 0.00 C ATOM 0 H ILE C 18 -5.579 8.066 -10.385 1.00 0.00 H new ATOM 0 HA ILE C 18 -6.090 6.542 -12.679 1.00 0.00 H new ATOM 0 HB ILE C 18 -6.626 9.474 -12.035 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -8.456 7.024 -11.878 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -7.577 7.647 -10.496 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -8.375 9.303 -13.800 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -6.756 9.019 -14.483 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -7.843 7.646 -14.170 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -9.873 8.580 -10.567 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -8.668 9.870 -10.786 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -9.560 9.238 -12.190 1.00 0.00 H new ATOM 926 N ASP C 19 -3.913 8.979 -13.071 1.00 0.00 N ATOM 927 CA ASP C 19 -2.898 9.506 -13.973 1.00 0.00 C ATOM 928 C ASP C 19 -1.898 8.423 -14.348 1.00 0.00 C ATOM 929 O ASP C 19 -1.615 8.209 -15.529 1.00 0.00 O ATOM 930 CB ASP C 19 -2.162 10.671 -13.304 1.00 0.00 C ATOM 931 CG ASP C 19 -1.367 11.454 -14.348 1.00 0.00 C ATOM 932 OD1 ASP C 19 -1.989 12.047 -15.214 1.00 0.00 O ATOM 933 OD2 ASP C 19 -0.151 11.446 -14.265 1.00 0.00 O ATOM 0 H ASP C 19 -3.930 9.416 -12.150 1.00 0.00 H new ATOM 0 HA ASP C 19 -3.392 9.857 -14.879 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -2.877 11.329 -12.811 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -1.492 10.293 -12.532 1.00 0.00 H new ATOM 938 N GLY C 20 -1.369 7.740 -13.343 1.00 0.00 N ATOM 939 CA GLY C 20 -0.399 6.682 -13.585 1.00 0.00 C ATOM 940 C GLY C 20 -1.015 5.552 -14.380 1.00 0.00 C ATOM 941 O GLY C 20 -0.319 4.835 -15.101 1.00 0.00 O ATOM 0 H GLY C 20 -1.593 7.897 -12.360 1.00 0.00 H new ATOM 0 HA2 GLY C 20 0.458 7.086 -14.124 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -0.026 6.301 -12.634 1.00 0.00 H new ATOM 945 N TRP C 21 -2.328 5.389 -14.258 1.00 0.00 N ATOM 946 CA TRP C 21 -3.019 4.339 -14.983 1.00 0.00 C ATOM 947 C TRP C 21 -2.949 4.598 -16.501 1.00 0.00 C ATOM 948 O TRP C 21 -2.518 3.740 -17.270 1.00 0.00 O ATOM 949 CB TRP C 21 -4.498 4.277 -14.535 1.00 0.00 C ATOM 950 CG TRP C 21 -5.039 2.880 -14.721 1.00 0.00 C ATOM 951 CD1 TRP C 21 -4.540 1.944 -15.578 1.00 0.00 C ATOM 952 CD2 TRP C 21 -6.162 2.256 -14.055 1.00 0.00 C ATOM 953 NE1 TRP C 21 -5.285 0.799 -15.465 1.00 0.00 N ATOM 954 CE2 TRP C 21 -6.300 0.938 -14.540 1.00 0.00 C ATOM 955 CE3 TRP C 21 -7.073 2.702 -13.078 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -7.294 0.092 -14.082 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -8.087 1.842 -12.611 1.00 0.00 C ATOM 958 CH2 TRP C 21 -8.192 0.538 -13.117 1.00 0.00 C ATOM 0 H TRP C 21 -2.927 5.967 -13.668 1.00 0.00 H new ATOM 0 HA TRP C 21 -2.533 3.388 -14.765 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -4.582 4.571 -13.489 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -5.091 4.985 -15.114 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -3.696 2.082 -16.238 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -5.111 -0.052 -15.999 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -6.994 3.705 -12.686 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -7.373 -0.912 -14.472 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -8.784 2.188 -11.862 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -8.970 -0.120 -12.758 1.00 0.00 H new ATOM 969 N TYR C 22 -3.372 5.786 -16.909 1.00 0.00 N ATOM 970 CA TYR C 22 -3.347 6.150 -18.320 1.00 0.00 C ATOM 971 C TYR C 22 -1.911 6.361 -18.791 1.00 0.00 C ATOM 972 O TYR C 22 -1.558 6.011 -19.916 1.00 0.00 O ATOM 973 CB TYR C 22 -4.164 7.437 -18.546 1.00 0.00 C ATOM 974 CG TYR C 22 -5.621 7.081 -18.770 1.00 0.00 C ATOM 975 CD1 TYR C 22 -6.046 6.646 -20.030 1.00 0.00 C ATOM 976 CD2 TYR C 22 -6.540 7.188 -17.720 1.00 0.00 C ATOM 977 CE1 TYR C 22 -7.389 6.316 -20.240 1.00 0.00 C ATOM 978 CE2 TYR C 22 -7.883 6.859 -17.930 1.00 0.00 C ATOM 979 CZ TYR C 22 -8.308 6.424 -19.191 1.00 0.00 C ATOM 980 OH TYR C 22 -9.631 6.098 -19.398 1.00 0.00 O ATOM 0 H TYR C 22 -3.734 6.510 -16.289 1.00 0.00 H new ATOM 0 HA TYR C 22 -3.789 5.337 -18.896 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -4.069 8.097 -17.683 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -3.775 7.980 -19.407 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -5.337 6.565 -20.841 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -6.212 7.525 -16.748 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -7.716 5.978 -21.212 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -8.592 6.941 -17.120 1.00 0.00 H new ATOM 0 HH TYR C 22 -10.134 6.228 -18.567 1.00 0.00 H new