USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=5 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= 0.00266 USER MOD Single : A 17 MET CE :methyl -128:sc=-0.00307 (180deg=-0.0386) USER MOD Single : C 15 THR OG1 : rot 33:sc= 0.0999 USER MOD Single : C 17 MET CE :methyl 177:sc= 0 (180deg=-0.0124) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.190 -5.507 5.561 1.00 0.00 N ATOM 11 CA LEU A 2 14.916 -5.534 4.849 1.00 0.00 C ATOM 12 C LEU A 2 14.190 -4.207 5.018 1.00 0.00 C ATOM 13 O LEU A 2 13.724 -3.620 4.043 1.00 0.00 O ATOM 14 CB LEU A 2 14.037 -6.680 5.381 1.00 0.00 C ATOM 15 CG LEU A 2 12.648 -6.666 4.673 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.800 -7.130 3.214 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.678 -7.619 5.422 1.00 0.00 C ATOM 0 HA LEU A 2 15.113 -5.698 3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.531 -7.636 5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.905 -6.577 6.458 1.00 0.00 H new ATOM 0 HG LEU A 2 12.248 -5.652 4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.826 -7.118 2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.479 -6.459 2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.203 -8.142 3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.706 -7.611 4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.082 -8.631 5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.564 -7.285 6.453 1.00 0.00 H new ATOM 29 N PHE A 3 14.100 -3.737 6.249 1.00 0.00 N ATOM 30 CA PHE A 3 13.428 -2.473 6.517 1.00 0.00 C ATOM 31 C PHE A 3 14.178 -1.319 5.862 1.00 0.00 C ATOM 32 O PHE A 3 13.566 -0.425 5.276 1.00 0.00 O ATOM 33 CB PHE A 3 13.323 -2.237 8.023 1.00 0.00 C ATOM 34 CG PHE A 3 12.517 -3.347 8.656 1.00 0.00 C ATOM 35 CD1 PHE A 3 13.155 -4.517 9.086 1.00 0.00 C ATOM 36 CD2 PHE A 3 11.133 -3.204 8.814 1.00 0.00 C ATOM 37 CE1 PHE A 3 12.408 -5.545 9.675 1.00 0.00 C ATOM 38 CE2 PHE A 3 10.387 -4.233 9.403 1.00 0.00 C ATOM 39 CZ PHE A 3 11.025 -5.403 9.834 1.00 0.00 C ATOM 0 H PHE A 3 14.479 -4.204 7.073 1.00 0.00 H new ATOM 0 HA PHE A 3 12.424 -2.523 6.095 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.318 -2.199 8.465 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.851 -1.274 8.218 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.222 -4.627 8.964 1.00 0.00 H new ATOM 0 HD2 PHE A 3 10.641 -2.301 8.482 1.00 0.00 H new ATOM 0 HE1 PHE A 3 12.900 -6.448 10.007 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.319 -4.124 9.525 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.450 -6.196 10.289 1.00 0.00 H new ATOM 49 N GLY A 4 15.497 -1.338 5.958 1.00 0.00 N ATOM 50 CA GLY A 4 16.302 -0.284 5.362 1.00 0.00 C ATOM 51 C GLY A 4 16.068 -0.209 3.855 1.00 0.00 C ATOM 52 O GLY A 4 16.073 0.871 3.269 1.00 0.00 O ATOM 0 H GLY A 4 16.029 -2.064 6.438 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.054 0.673 5.821 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.357 -0.469 5.562 1.00 0.00 H new ATOM 56 N ALA A 5 15.864 -1.370 3.234 1.00 0.00 N ATOM 57 CA ALA A 5 15.632 -1.431 1.790 1.00 0.00 C ATOM 58 C ALA A 5 14.320 -0.750 1.421 1.00 0.00 C ATOM 59 O ALA A 5 14.249 -0.010 0.441 1.00 0.00 O ATOM 60 CB ALA A 5 15.591 -2.887 1.338 1.00 0.00 C ATOM 0 H ALA A 5 15.854 -2.276 3.703 1.00 0.00 H new ATOM 0 HA ALA A 5 16.448 -0.910 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.418 -2.929 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.541 -3.368 1.572 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.785 -3.406 1.856 1.00 0.00 H new ATOM 66 N ILE A 6 13.288 -1.006 2.206 1.00 0.00 N ATOM 67 CA ILE A 6 11.976 -0.408 1.943 1.00 0.00 C ATOM 68 C ILE A 6 12.035 1.106 2.126 1.00 0.00 C ATOM 69 O ILE A 6 11.553 1.860 1.284 1.00 0.00 O ATOM 70 CB ILE A 6 10.922 -1.003 2.896 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.905 -2.541 2.740 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.498 -0.427 2.560 1.00 0.00 C ATOM 73 CD1 ILE A 6 10.089 -3.171 3.887 1.00 0.00 C ATOM 0 H ILE A 6 13.324 -1.615 3.023 1.00 0.00 H new ATOM 0 HA ILE A 6 11.696 -0.630 0.913 1.00 0.00 H new ATOM 0 HB ILE A 6 11.177 -0.737 3.922 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.470 -2.814 1.779 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.924 -2.928 2.750 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.762 -0.855 3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.508 0.657 2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.235 -0.683 1.534 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.079 -4.255 3.774 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.543 -2.910 4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.067 -2.794 3.856 1.00 0.00 H new ATOM 85 N ALA A 7 12.628 1.539 3.230 1.00 0.00 N ATOM 86 CA ALA A 7 12.742 2.968 3.517 1.00 0.00 C ATOM 87 C ALA A 7 13.631 3.651 2.487 1.00 0.00 C ATOM 88 O ALA A 7 13.309 4.734 1.989 1.00 0.00 O ATOM 89 CB ALA A 7 13.330 3.168 4.919 1.00 0.00 C ATOM 0 H ALA A 7 13.036 0.929 3.939 1.00 0.00 H new ATOM 0 HA ALA A 7 11.748 3.413 3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.414 4.234 5.130 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.677 2.702 5.657 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.318 2.710 4.968 1.00 0.00 H new ATOM 95 N ALA A 8 14.747 3.018 2.173 1.00 0.00 N ATOM 96 CA ALA A 8 15.673 3.567 1.207 1.00 0.00 C ATOM 97 C ALA A 8 15.053 3.582 -0.181 1.00 0.00 C ATOM 98 O ALA A 8 15.348 4.455 -0.989 1.00 0.00 O ATOM 99 CB ALA A 8 16.951 2.744 1.186 1.00 0.00 C ATOM 0 H ALA A 8 15.031 2.124 2.574 1.00 0.00 H new ATOM 0 HA ALA A 8 15.906 4.591 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.643 3.164 0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.411 2.762 2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.717 1.715 0.913 1.00 0.00 H new ATOM 105 N PHE A 9 14.185 2.610 -0.452 1.00 0.00 N ATOM 106 CA PHE A 9 13.528 2.529 -1.746 1.00 0.00 C ATOM 107 C PHE A 9 12.623 3.740 -1.968 1.00 0.00 C ATOM 108 O PHE A 9 12.577 4.294 -3.045 1.00 0.00 O ATOM 109 CB PHE A 9 12.697 1.241 -1.831 1.00 0.00 C ATOM 110 CG PHE A 9 11.835 1.268 -3.090 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.440 1.284 -4.355 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.437 1.280 -2.986 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.650 1.311 -5.511 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.648 1.307 -4.141 1.00 0.00 C ATOM 115 CZ PHE A 9 10.255 1.323 -5.403 1.00 0.00 C ATOM 0 H PHE A 9 13.924 1.874 0.205 1.00 0.00 H new ATOM 0 HA PHE A 9 14.294 2.519 -2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.355 0.372 -1.848 1.00 0.00 H new ATOM 0 HB3 PHE A 9 12.065 1.145 -0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.517 1.275 -4.438 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.968 1.268 -2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 9 12.117 1.323 -6.485 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.571 1.316 -4.059 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.645 1.345 -6.294 1.00 0.00 H new ATOM 125 N ILE A 10 11.919 4.128 -0.937 1.00 0.00 N ATOM 126 CA ILE A 10 11.020 5.269 -1.022 1.00 0.00 C ATOM 127 C ILE A 10 11.798 6.584 -1.066 1.00 0.00 C ATOM 128 O ILE A 10 11.305 7.582 -1.590 1.00 0.00 O ATOM 129 CB ILE A 10 10.081 5.278 0.182 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.208 4.010 0.150 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.175 6.530 0.121 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.479 3.860 1.481 1.00 0.00 C ATOM 0 H ILE A 10 11.945 3.675 -0.023 1.00 0.00 H new ATOM 0 HA ILE A 10 10.444 5.177 -1.943 1.00 0.00 H new ATOM 0 HB ILE A 10 10.664 5.300 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.488 4.072 -0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.828 3.133 -0.038 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.505 6.536 0.981 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.793 7.428 0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.588 6.510 -0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.861 2.962 1.458 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.208 3.779 2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.847 4.732 1.650 1.00 0.00 H new ATOM 144 N GLU A 11 13.004 6.593 -0.491 1.00 0.00 N ATOM 145 CA GLU A 11 13.828 7.814 -0.452 1.00 0.00 C ATOM 146 C GLU A 11 14.820 7.881 -1.628 1.00 0.00 C ATOM 147 O GLU A 11 14.884 8.886 -2.337 1.00 0.00 O ATOM 148 CB GLU A 11 14.623 7.839 0.875 1.00 0.00 C ATOM 149 CG GLU A 11 13.863 8.663 1.921 1.00 0.00 C ATOM 150 CD GLU A 11 12.495 8.042 2.183 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.304 6.897 1.811 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.658 8.721 2.753 1.00 0.00 O ATOM 0 H GLU A 11 13.432 5.779 -0.049 1.00 0.00 H new ATOM 0 HA GLU A 11 13.160 8.672 -0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.773 6.822 1.239 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.611 8.268 0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.435 8.706 2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.745 9.689 1.572 1.00 0.00 H new ATOM 159 N GLY A 12 15.598 6.814 -1.812 1.00 0.00 N ATOM 160 CA GLY A 12 16.599 6.779 -2.898 1.00 0.00 C ATOM 161 C GLY A 12 16.156 5.877 -4.030 1.00 0.00 C ATOM 162 O GLY A 12 16.981 5.329 -4.758 1.00 0.00 O ATOM 0 H GLY A 12 15.562 5.972 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.762 7.788 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.553 6.429 -2.504 1.00 0.00 H new ATOM 166 N GLY A 13 14.852 5.740 -4.191 1.00 0.00 N ATOM 167 CA GLY A 13 14.305 4.911 -5.257 1.00 0.00 C ATOM 168 C GLY A 13 15.039 3.574 -5.349 1.00 0.00 C ATOM 169 O GLY A 13 15.471 3.023 -4.342 1.00 0.00 O ATOM 0 H GLY A 13 14.152 6.189 -3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.245 4.735 -5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.383 5.438 -6.208 1.00 0.00 H new ATOM 173 N TRP A 14 15.174 3.064 -6.562 1.00 0.00 N ATOM 174 CA TRP A 14 15.855 1.790 -6.778 1.00 0.00 C ATOM 175 C TRP A 14 17.271 1.824 -6.193 1.00 0.00 C ATOM 176 O TRP A 14 17.718 0.859 -5.571 1.00 0.00 O ATOM 177 CB TRP A 14 15.924 1.486 -8.273 1.00 0.00 C ATOM 178 CG TRP A 14 16.619 0.185 -8.480 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.957 0.010 -8.444 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.039 -1.119 -8.751 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.235 -1.327 -8.674 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.081 -2.062 -8.871 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.712 -1.573 -8.903 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.829 -3.400 -9.131 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.453 -2.932 -9.169 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.515 -3.841 -9.281 1.00 0.00 C ATOM 0 H TRP A 14 14.824 3.507 -7.411 1.00 0.00 H new ATOM 0 HA TRP A 14 15.289 1.008 -6.272 1.00 0.00 H new ATOM 0 HB2 TRP A 14 14.919 1.446 -8.694 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.456 2.282 -8.793 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.689 0.784 -8.266 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.176 -1.721 -8.695 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.892 -0.876 -8.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.648 -4.099 -9.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.435 -3.274 -9.287 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.315 -4.883 -9.483 1.00 0.00 H new ATOM 197 N THR A 15 17.962 2.935 -6.393 1.00 0.00 N ATOM 198 CA THR A 15 19.325 3.087 -5.877 1.00 0.00 C ATOM 199 C THR A 15 19.344 2.949 -4.357 1.00 0.00 C ATOM 200 O THR A 15 20.253 2.345 -3.791 1.00 0.00 O ATOM 201 CB THR A 15 19.879 4.462 -6.276 1.00 0.00 C ATOM 202 OG1 THR A 15 19.611 4.696 -7.652 1.00 0.00 O ATOM 203 CG2 THR A 15 21.388 4.498 -6.035 1.00 0.00 C ATOM 0 H THR A 15 17.610 3.744 -6.905 1.00 0.00 H new ATOM 0 HA THR A 15 19.948 2.302 -6.306 1.00 0.00 H new ATOM 0 HB THR A 15 19.401 5.235 -5.674 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.962 5.574 -7.909 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.779 5.475 -6.319 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.592 4.318 -4.979 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.871 3.726 -6.634 1.00 0.00 H new ATOM 211 N GLY A 16 18.344 3.507 -3.712 1.00 0.00 N ATOM 212 CA GLY A 16 18.251 3.440 -2.260 1.00 0.00 C ATOM 213 C GLY A 16 17.992 2.006 -1.794 1.00 0.00 C ATOM 214 O GLY A 16 18.508 1.578 -0.765 1.00 0.00 O ATOM 0 H GLY A 16 17.582 4.013 -4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.175 3.810 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.448 4.090 -1.913 1.00 0.00 H new ATOM 218 N MET A 17 17.194 1.274 -2.556 1.00 0.00 N ATOM 219 CA MET A 17 16.874 -0.110 -2.203 1.00 0.00 C ATOM 220 C MET A 17 18.146 -0.925 -2.023 1.00 0.00 C ATOM 221 O MET A 17 18.310 -1.618 -1.017 1.00 0.00 O ATOM 222 CB MET A 17 16.008 -0.742 -3.292 1.00 0.00 C ATOM 223 CG MET A 17 15.559 -2.136 -2.852 1.00 0.00 C ATOM 224 SD MET A 17 14.277 -2.747 -3.984 1.00 0.00 S ATOM 225 CE MET A 17 15.374 -3.281 -5.318 1.00 0.00 C ATOM 0 H MET A 17 16.757 1.606 -3.416 1.00 0.00 H new ATOM 0 HA MET A 17 16.324 -0.106 -1.262 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.138 -0.115 -3.488 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.570 -0.808 -4.224 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.409 -2.818 -2.847 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.172 -2.100 -1.833 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.041 -2.844 -6.260 1.00 0.00 H new ATOM 0 HE2 MET A 17 16.392 -2.953 -5.105 1.00 0.00 H new ATOM 0 HE3 MET A 17 15.351 -4.368 -5.394 1.00 0.00 H new ATOM 235 N ILE A 18 19.045 -0.840 -2.991 1.00 0.00 N ATOM 236 CA ILE A 18 20.297 -1.579 -2.916 1.00 0.00 C ATOM 237 C ILE A 18 21.112 -1.126 -1.711 1.00 0.00 C ATOM 238 O ILE A 18 21.562 -1.946 -0.913 1.00 0.00 O ATOM 239 CB ILE A 18 21.108 -1.368 -4.194 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.275 -1.826 -5.406 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.404 -2.190 -4.123 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.031 -1.516 -6.716 1.00 0.00 C ATOM 0 H ILE A 18 18.934 -0.272 -3.831 1.00 0.00 H new ATOM 0 HA ILE A 18 20.066 -2.639 -2.807 1.00 0.00 H new ATOM 0 HB ILE A 18 21.356 -0.312 -4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.075 -2.895 -5.337 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.309 -1.320 -5.406 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.981 -2.039 -5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 18 22.992 -1.868 -3.264 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.159 -3.247 -4.020 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.434 -1.844 -7.567 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.208 -0.443 -6.789 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.986 -2.042 -6.719 1.00 0.00 H new ATOM 254 N ASP A 19 21.308 0.181 -1.590 1.00 0.00 N ATOM 255 CA ASP A 19 22.083 0.726 -0.482 1.00 0.00 C ATOM 256 C ASP A 19 21.488 0.305 0.855 1.00 0.00 C ATOM 257 O ASP A 19 22.207 -0.115 1.759 1.00 0.00 O ATOM 258 CB ASP A 19 22.113 2.250 -0.570 1.00 0.00 C ATOM 259 CG ASP A 19 23.113 2.811 0.434 1.00 0.00 C ATOM 260 OD1 ASP A 19 24.023 2.086 0.801 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.952 3.955 0.824 1.00 0.00 O ATOM 0 H ASP A 19 20.945 0.879 -2.239 1.00 0.00 H new ATOM 0 HA ASP A 19 23.098 0.335 -0.550 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.386 2.559 -1.579 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.120 2.654 -0.371 1.00 0.00 H new ATOM 266 N GLY A 20 20.170 0.424 0.978 1.00 0.00 N ATOM 267 CA GLY A 20 19.494 0.057 2.214 1.00 0.00 C ATOM 268 C GLY A 20 19.643 -1.432 2.499 1.00 0.00 C ATOM 269 O GLY A 20 19.827 -1.839 3.646 1.00 0.00 O ATOM 0 H GLY A 20 19.554 0.769 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.907 0.632 3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.437 0.313 2.144 1.00 0.00 H new ATOM 273 N TRP A 21 19.556 -2.242 1.447 1.00 0.00 N ATOM 274 CA TRP A 21 19.677 -3.689 1.598 1.00 0.00 C ATOM 275 C TRP A 21 21.064 -4.057 2.116 1.00 0.00 C ATOM 276 O TRP A 21 21.199 -4.852 3.048 1.00 0.00 O ATOM 277 CB TRP A 21 19.429 -4.379 0.252 1.00 0.00 C ATOM 278 CG TRP A 21 19.605 -5.856 0.409 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.647 -6.569 -0.073 1.00 0.00 C ATOM 280 CD2 TRP A 21 18.736 -6.805 1.085 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.472 -7.899 0.268 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.305 -8.093 0.983 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.513 -6.673 1.776 1.00 0.00 C ATOM 284 CZ2 TRP A 21 18.696 -9.210 1.538 1.00 0.00 C ATOM 285 CZ3 TRP A 21 16.892 -7.806 2.341 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.487 -9.071 2.220 1.00 0.00 C ATOM 0 H TRP A 21 19.404 -1.925 0.490 1.00 0.00 H new ATOM 0 HA TRP A 21 18.931 -4.025 2.318 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.422 -4.158 -0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.122 -3.997 -0.498 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.479 -6.167 -0.632 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.124 -8.644 0.022 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.051 -5.702 1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.156 -10.182 1.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 15.956 -7.700 2.868 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.009 -9.937 2.655 1.00 0.00 H new ATOM 365 N PHE B 3 34.005 -3.389 6.594 1.00 0.00 N ATOM 366 CA PHE B 3 33.351 -2.103 6.743 1.00 0.00 C ATOM 367 C PHE B 3 34.122 -1.024 5.994 1.00 0.00 C ATOM 368 O PHE B 3 33.535 -0.077 5.473 1.00 0.00 O ATOM 369 CB PHE B 3 33.252 -1.733 8.225 1.00 0.00 C ATOM 370 CG PHE B 3 32.477 -2.805 8.961 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.079 -2.835 8.887 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.159 -3.770 9.717 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.362 -3.829 9.567 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.442 -4.763 10.396 1.00 0.00 C ATOM 375 CZ PHE B 3 31.043 -4.793 10.322 1.00 0.00 C ATOM 0 HA PHE B 3 32.348 -2.174 6.323 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.249 -1.631 8.653 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.757 -0.769 8.338 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.553 -2.092 8.306 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.237 -3.747 9.775 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.284 -3.852 9.509 1.00 0.00 H new ATOM 0 HE2 PHE B 3 32.968 -5.506 10.977 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.490 -5.558 10.846 1.00 0.00 H new ATOM 385 N GLY B 4 35.440 -1.174 5.951 1.00 0.00 N ATOM 386 CA GLY B 4 36.287 -0.207 5.268 1.00 0.00 C ATOM 387 C GLY B 4 36.044 -0.234 3.766 1.00 0.00 C ATOM 388 O GLY B 4 35.945 0.807 3.128 1.00 0.00 O ATOM 0 H GLY B 4 35.942 -1.952 6.379 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.088 0.793 5.654 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.335 -0.426 5.474 1.00 0.00 H new ATOM 392 N ALA B 5 35.951 -1.435 3.209 1.00 0.00 N ATOM 393 CA ALA B 5 35.721 -1.589 1.776 1.00 0.00 C ATOM 394 C ALA B 5 34.430 -0.900 1.357 1.00 0.00 C ATOM 395 O ALA B 5 34.420 -0.093 0.426 1.00 0.00 O ATOM 396 CB ALA B 5 35.649 -3.087 1.415 1.00 0.00 C ATOM 0 H ALA B 5 36.031 -2.312 3.723 1.00 0.00 H new ATOM 0 HA ALA B 5 36.551 -1.124 1.244 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.477 -3.195 0.344 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.588 -3.571 1.683 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.831 -3.554 1.963 1.00 0.00 H new ATOM 402 N ILE B 6 33.351 -1.216 2.041 1.00 0.00 N ATOM 403 CA ILE B 6 32.064 -0.619 1.725 1.00 0.00 C ATOM 404 C ILE B 6 32.097 0.884 1.965 1.00 0.00 C ATOM 405 O ILE B 6 31.624 1.667 1.135 1.00 0.00 O ATOM 406 CB ILE B 6 30.968 -1.247 2.590 1.00 0.00 C ATOM 407 CG1 ILE B 6 30.986 -2.783 2.403 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.561 -0.676 2.170 1.00 0.00 C ATOM 409 CD1 ILE B 6 29.990 -3.427 3.373 1.00 0.00 C ATOM 0 H ILE B 6 33.335 -1.879 2.816 1.00 0.00 H new ATOM 0 HA ILE B 6 31.850 -0.805 0.673 1.00 0.00 H new ATOM 0 HB ILE B 6 31.150 -1.005 3.637 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.726 -3.038 1.376 1.00 0.00 H new ATOM 0 HG13 ILE B 6 31.989 -3.170 2.584 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.786 -1.127 2.789 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.552 0.405 2.307 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.371 -0.911 1.123 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.002 -4.509 3.242 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.270 -3.183 4.398 1.00 0.00 H new ATOM 0 HD13 ILE B 6 28.988 -3.048 3.171 1.00 0.00 H new ATOM 421 N ALA B 7 32.655 1.285 3.101 1.00 0.00 N ATOM 422 CA ALA B 7 32.738 2.704 3.440 1.00 0.00 C ATOM 423 C ALA B 7 33.573 3.454 2.407 1.00 0.00 C ATOM 424 O ALA B 7 33.163 4.498 1.903 1.00 0.00 O ATOM 425 CB ALA B 7 33.360 2.873 4.833 1.00 0.00 C ATOM 0 H ALA B 7 33.054 0.656 3.798 1.00 0.00 H new ATOM 0 HA ALA B 7 31.730 3.119 3.442 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.419 3.933 5.079 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.742 2.363 5.572 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.362 2.443 4.839 1.00 0.00 H new ATOM 431 N ALA B 8 34.738 2.911 2.096 1.00 0.00 N ATOM 432 CA ALA B 8 35.623 3.532 1.123 1.00 0.00 C ATOM 433 C ALA B 8 34.939 3.633 -0.237 1.00 0.00 C ATOM 434 O ALA B 8 35.111 4.611 -0.955 1.00 0.00 O ATOM 435 CB ALA B 8 36.917 2.710 0.990 1.00 0.00 C ATOM 0 H ALA B 8 35.093 2.045 2.501 1.00 0.00 H new ATOM 0 HA ALA B 8 35.865 4.537 1.470 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.574 3.182 0.260 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.421 2.665 1.956 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.674 1.700 0.660 1.00 0.00 H new ATOM 441 N PHE B 9 34.171 2.624 -0.583 1.00 0.00 N ATOM 442 CA PHE B 9 33.481 2.624 -1.857 1.00 0.00 C ATOM 443 C PHE B 9 32.596 3.867 -1.978 1.00 0.00 C ATOM 444 O PHE B 9 32.561 4.518 -3.022 1.00 0.00 O ATOM 445 CB PHE B 9 32.627 1.351 -1.994 1.00 0.00 C ATOM 446 CG PHE B 9 32.337 1.086 -3.458 1.00 0.00 C ATOM 447 CD1 PHE B 9 33.333 0.543 -4.279 1.00 0.00 C ATOM 448 CD2 PHE B 9 31.075 1.382 -3.991 1.00 0.00 C ATOM 449 CE1 PHE B 9 33.069 0.295 -5.630 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.811 1.134 -5.343 1.00 0.00 C ATOM 451 CZ PHE B 9 31.809 0.590 -6.163 1.00 0.00 C ATOM 0 H PHE B 9 34.008 1.798 -0.007 1.00 0.00 H new ATOM 0 HA PHE B 9 34.220 2.641 -2.658 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.151 0.501 -1.557 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.693 1.467 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE B 9 34.306 0.316 -3.869 1.00 0.00 H new ATOM 0 HD2 PHE B 9 30.306 1.801 -3.359 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.838 -0.124 -6.262 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.839 1.362 -5.754 1.00 0.00 H new ATOM 0 HZ PHE B 9 31.606 0.398 -7.206 1.00 0.00 H new ATOM 461 N ILE B 10 31.886 4.189 -0.900 1.00 0.00 N ATOM 462 CA ILE B 10 31.005 5.359 -0.893 1.00 0.00 C ATOM 463 C ILE B 10 31.781 6.624 -0.520 1.00 0.00 C ATOM 464 O ILE B 10 31.803 7.597 -1.276 1.00 0.00 O ATOM 465 CB ILE B 10 29.875 5.146 0.105 1.00 0.00 C ATOM 466 CG1 ILE B 10 29.075 3.889 -0.295 1.00 0.00 C ATOM 467 CG2 ILE B 10 28.948 6.372 0.102 1.00 0.00 C ATOM 468 CD1 ILE B 10 28.082 3.508 0.835 1.00 0.00 C ATOM 0 H ILE B 10 31.901 3.663 -0.026 1.00 0.00 H new ATOM 0 HA ILE B 10 30.594 5.485 -1.895 1.00 0.00 H new ATOM 0 HB ILE B 10 30.289 5.012 1.104 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.531 4.074 -1.221 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.756 3.060 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.139 6.219 0.817 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.517 7.259 0.382 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.530 6.509 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.522 2.620 0.543 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.635 3.303 1.752 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.390 4.333 1.005 1.00 0.00 H new ATOM 701 N PHE C 3 -1.169 -3.764 6.060 1.00 0.00 N ATOM 702 CA PHE C 3 -1.721 -2.491 6.501 1.00 0.00 C ATOM 703 C PHE C 3 -0.912 -1.333 5.930 1.00 0.00 C ATOM 704 O PHE C 3 -1.471 -0.322 5.503 1.00 0.00 O ATOM 705 CB PHE C 3 -1.715 -2.418 8.028 1.00 0.00 C ATOM 706 CG PHE C 3 -2.583 -3.525 8.588 1.00 0.00 C ATOM 707 CD1 PHE C 3 -3.977 -3.443 8.484 1.00 0.00 C ATOM 708 CD2 PHE C 3 -1.991 -4.636 9.210 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.780 -4.467 9.001 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.795 -5.658 9.725 1.00 0.00 C ATOM 711 CZ PHE C 3 -4.189 -5.575 9.622 1.00 0.00 C ATOM 0 HA PHE C 3 -2.747 -2.416 6.140 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.696 -2.514 8.404 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.086 -1.448 8.358 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.433 -2.589 8.005 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -0.916 -4.701 9.291 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.855 -4.403 8.921 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -2.340 -6.513 10.203 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.808 -6.365 10.021 1.00 0.00 H new ATOM 721 N GLY C 4 0.407 -1.489 5.923 1.00 0.00 N ATOM 722 CA GLY C 4 1.286 -0.451 5.397 1.00 0.00 C ATOM 723 C GLY C 4 1.092 -0.283 3.896 1.00 0.00 C ATOM 724 O GLY C 4 1.163 0.828 3.370 1.00 0.00 O ATOM 0 H GLY C 4 0.888 -2.317 6.273 1.00 0.00 H new ATOM 0 HA2 GLY C 4 1.083 0.493 5.902 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.324 -0.708 5.607 1.00 0.00 H new ATOM 728 N ALA C 5 0.851 -1.395 3.208 1.00 0.00 N ATOM 729 CA ALA C 5 0.654 -1.363 1.764 1.00 0.00 C ATOM 730 C ALA C 5 -0.617 -0.617 1.407 1.00 0.00 C ATOM 731 O ALA C 5 -0.612 0.245 0.537 1.00 0.00 O ATOM 732 CB ALA C 5 0.582 -2.788 1.216 1.00 0.00 C ATOM 0 H ALA C 5 0.788 -2.324 3.625 1.00 0.00 H new ATOM 0 HA ALA C 5 1.500 -0.842 1.317 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.435 -2.756 0.136 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.512 -3.311 1.440 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.252 -3.315 1.680 1.00 0.00 H new ATOM 738 N ILE C 6 -1.701 -0.950 2.081 1.00 0.00 N ATOM 739 CA ILE C 6 -2.975 -0.294 1.817 1.00 0.00 C ATOM 740 C ILE C 6 -2.870 1.196 2.110 1.00 0.00 C ATOM 741 O ILE C 6 -3.362 2.028 1.346 1.00 0.00 O ATOM 742 CB ILE C 6 -4.080 -0.921 2.687 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.334 -2.367 2.216 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.382 -0.092 2.555 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.235 -3.091 3.223 1.00 0.00 C ATOM 0 H ILE C 6 -1.730 -1.663 2.809 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.228 -0.430 0.765 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.766 -0.926 3.731 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.804 -2.361 1.232 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.387 -2.898 2.114 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.162 -0.539 3.172 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.198 0.930 2.886 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.704 -0.083 1.514 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.411 -4.112 2.885 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.749 -3.110 4.198 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.187 -2.566 3.303 1.00 0.00 H new ATOM 757 N ALA C 7 -2.228 1.521 3.219 1.00 0.00 N ATOM 758 CA ALA C 7 -2.062 2.918 3.616 1.00 0.00 C ATOM 759 C ALA C 7 -1.217 3.675 2.583 1.00 0.00 C ATOM 760 O ALA C 7 -1.542 4.798 2.210 1.00 0.00 O ATOM 761 CB ALA C 7 -1.385 2.998 5.013 1.00 0.00 C ATOM 0 H ALA C 7 -1.814 0.845 3.860 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.047 3.382 3.668 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.266 4.043 5.300 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.007 2.488 5.749 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.407 2.519 4.971 1.00 0.00 H new ATOM 767 N ALA C 8 -0.139 3.050 2.128 1.00 0.00 N ATOM 768 CA ALA C 8 0.733 3.679 1.143 1.00 0.00 C ATOM 769 C ALA C 8 0.095 3.625 -0.250 1.00 0.00 C ATOM 770 O ALA C 8 0.414 4.432 -1.124 1.00 0.00 O ATOM 771 CB ALA C 8 2.099 2.969 1.122 1.00 0.00 C ATOM 0 H ALA C 8 0.151 2.117 2.421 1.00 0.00 H new ATOM 0 HA ALA C 8 0.876 4.723 1.421 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.745 3.444 0.384 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.561 3.039 2.107 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.960 1.920 0.860 1.00 0.00 H new ATOM 777 N PHE C 9 -0.808 2.664 -0.440 1.00 0.00 N ATOM 778 CA PHE C 9 -1.491 2.505 -1.720 1.00 0.00 C ATOM 779 C PHE C 9 -2.452 3.666 -1.974 1.00 0.00 C ATOM 780 O PHE C 9 -2.510 4.204 -3.079 1.00 0.00 O ATOM 781 CB PHE C 9 -2.269 1.188 -1.733 1.00 0.00 C ATOM 782 CG PHE C 9 -2.935 1.012 -3.080 1.00 0.00 C ATOM 783 CD1 PHE C 9 -2.151 0.837 -4.226 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.337 1.022 -3.183 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.760 0.672 -5.473 1.00 0.00 C ATOM 786 CE2 PHE C 9 -4.947 0.857 -4.430 1.00 0.00 C ATOM 787 CZ PHE C 9 -4.159 0.683 -5.577 1.00 0.00 C ATOM 0 H PHE C 9 -1.082 1.988 0.273 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.739 2.496 -2.509 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.596 0.353 -1.536 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.018 1.188 -0.941 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -1.074 0.829 -4.147 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -4.943 1.157 -2.299 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -2.154 0.536 -6.356 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -6.024 0.864 -4.510 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.629 0.557 -6.541 1.00 0.00 H new ATOM 797 N ILE C 10 -3.213 4.038 -0.942 1.00 0.00 N ATOM 798 CA ILE C 10 -4.180 5.135 -1.065 1.00 0.00 C ATOM 799 C ILE C 10 -3.486 6.489 -0.975 1.00 0.00 C ATOM 800 O ILE C 10 -3.744 7.384 -1.782 1.00 0.00 O ATOM 801 CB ILE C 10 -5.230 5.030 0.037 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.917 3.657 -0.042 1.00 0.00 C ATOM 803 CG2 ILE C 10 -6.274 6.136 -0.148 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.776 3.427 1.217 1.00 0.00 C ATOM 0 H ILE C 10 -3.181 3.602 -0.020 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.660 5.054 -2.040 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.751 5.141 1.010 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.542 3.604 -0.934 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.168 2.870 -0.130 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -7.025 6.063 0.638 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.786 7.109 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.754 6.024 -1.120 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.260 2.452 1.154 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -6.141 3.460 2.102 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.536 4.205 1.286 1.00 0.00 H new ATOM 816 N GLU C 11 -2.612 6.638 0.012 1.00 0.00 N ATOM 817 CA GLU C 11 -1.898 7.894 0.198 1.00 0.00 C ATOM 818 C GLU C 11 -1.018 8.197 -1.011 1.00 0.00 C ATOM 819 O GLU C 11 -0.700 9.356 -1.279 1.00 0.00 O ATOM 820 CB GLU C 11 -1.027 7.828 1.471 1.00 0.00 C ATOM 821 CG GLU C 11 -1.894 8.108 2.709 1.00 0.00 C ATOM 822 CD GLU C 11 -3.021 7.085 2.804 1.00 0.00 C ATOM 823 OE1 GLU C 11 -3.997 7.240 2.089 1.00 0.00 O ATOM 824 OE2 GLU C 11 -2.893 6.164 3.592 1.00 0.00 O ATOM 0 H GLU C 11 -2.382 5.912 0.690 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.633 8.692 0.306 1.00 0.00 H new ATOM 0 HB2 GLU C 11 -0.563 6.845 1.555 1.00 0.00 H new ATOM 0 HB3 GLU C 11 -0.219 8.557 1.409 1.00 0.00 H new ATOM 0 HG2 GLU C 11 -1.280 8.068 3.609 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -2.310 9.114 2.651 1.00 0.00 H new ATOM 869 N THR C 15 -4.720 8.635 -8.584 1.00 0.00 N ATOM 870 CA THR C 15 -4.360 9.085 -9.922 1.00 0.00 C ATOM 871 C THR C 15 -2.895 8.765 -10.222 1.00 0.00 C ATOM 872 O THR C 15 -2.493 8.681 -11.379 1.00 0.00 O ATOM 873 CB THR C 15 -4.596 10.599 -10.046 1.00 0.00 C ATOM 874 OG1 THR C 15 -5.963 10.884 -9.776 1.00 0.00 O ATOM 875 CG2 THR C 15 -4.242 11.073 -11.473 1.00 0.00 C ATOM 0 HA THR C 15 -4.987 8.560 -10.643 1.00 0.00 H new ATOM 0 HB THR C 15 -3.962 11.122 -9.330 1.00 0.00 H new ATOM 0 HG1 THR C 15 -6.301 10.256 -9.104 1.00 0.00 H new ATOM 0 HG21 THR C 15 -4.412 12.147 -11.552 1.00 0.00 H new ATOM 0 HG22 THR C 15 -3.194 10.855 -11.679 1.00 0.00 H new ATOM 0 HG23 THR C 15 -4.870 10.552 -12.196 1.00 0.00 H new ATOM 883 N GLY C 16 -2.103 8.587 -9.164 1.00 0.00 N ATOM 884 CA GLY C 16 -0.686 8.276 -9.328 1.00 0.00 C ATOM 885 C GLY C 16 -0.503 6.897 -9.939 1.00 0.00 C ATOM 886 O GLY C 16 0.332 6.703 -10.825 1.00 0.00 O ATOM 0 H GLY C 16 -2.416 8.652 -8.195 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -0.216 9.026 -9.964 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -0.185 8.319 -8.361 1.00 0.00 H new ATOM 890 N MET C 17 -1.284 5.943 -9.458 1.00 0.00 N ATOM 891 CA MET C 17 -1.200 4.574 -9.959 1.00 0.00 C ATOM 892 C MET C 17 -1.467 4.532 -11.462 1.00 0.00 C ATOM 893 O MET C 17 -0.767 3.847 -12.204 1.00 0.00 O ATOM 894 CB MET C 17 -2.217 3.682 -9.222 1.00 0.00 C ATOM 895 CG MET C 17 -2.249 2.286 -9.872 1.00 0.00 C ATOM 896 SD MET C 17 -3.147 1.139 -8.795 1.00 0.00 S ATOM 897 CE MET C 17 -4.817 1.611 -9.298 1.00 0.00 C ATOM 0 H MET C 17 -1.980 6.086 -8.726 1.00 0.00 H new ATOM 0 HA MET C 17 -0.193 4.200 -9.775 1.00 0.00 H new ATOM 0 HB2 MET C 17 -1.946 3.598 -8.170 1.00 0.00 H new ATOM 0 HB3 MET C 17 -3.208 4.135 -9.261 1.00 0.00 H new ATOM 0 HG2 MET C 17 -2.731 2.339 -10.848 1.00 0.00 H new ATOM 0 HG3 MET C 17 -1.233 1.927 -10.037 1.00 0.00 H new ATOM 0 HE1 MET C 17 -5.543 0.979 -8.786 1.00 0.00 H new ATOM 0 HE2 MET C 17 -4.995 2.654 -9.036 1.00 0.00 H new ATOM 0 HE3 MET C 17 -4.922 1.485 -10.376 1.00 0.00 H new ATOM 907 N ILE C 18 -2.477 5.262 -11.903 1.00 0.00 N ATOM 908 CA ILE C 18 -2.815 5.288 -13.318 1.00 0.00 C ATOM 909 C ILE C 18 -1.713 5.974 -14.118 1.00 0.00 C ATOM 910 O ILE C 18 -1.333 5.512 -15.194 1.00 0.00 O ATOM 911 CB ILE C 18 -4.138 6.017 -13.523 1.00 0.00 C ATOM 912 CG1 ILE C 18 -5.212 5.368 -12.639 1.00 0.00 C ATOM 913 CG2 ILE C 18 -4.557 5.916 -14.998 1.00 0.00 C ATOM 914 CD1 ILE C 18 -6.524 6.119 -12.800 1.00 0.00 C ATOM 0 H ILE C 18 -3.073 5.840 -11.310 1.00 0.00 H new ATOM 0 HA ILE C 18 -2.913 4.262 -13.671 1.00 0.00 H new ATOM 0 HB ILE C 18 -4.025 7.067 -13.252 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -5.343 4.322 -12.917 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -4.897 5.384 -11.596 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -5.503 6.437 -15.144 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -3.791 6.371 -15.626 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -4.675 4.868 -15.272 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -7.287 5.658 -12.172 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -6.387 7.158 -12.501 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -6.840 6.080 -13.842 1.00 0.00 H new ATOM 926 N ASP C 19 -1.206 7.081 -13.584 1.00 0.00 N ATOM 927 CA ASP C 19 -0.150 7.832 -14.250 1.00 0.00 C ATOM 928 C ASP C 19 1.064 6.953 -14.499 1.00 0.00 C ATOM 929 O ASP C 19 1.631 6.958 -15.591 1.00 0.00 O ATOM 930 CB ASP C 19 0.258 9.027 -13.388 1.00 0.00 C ATOM 931 CG ASP C 19 1.187 9.943 -14.177 1.00 0.00 C ATOM 932 OD1 ASP C 19 1.922 9.436 -15.008 1.00 0.00 O ATOM 933 OD2 ASP C 19 1.149 11.140 -13.938 1.00 0.00 O ATOM 0 H ASP C 19 -1.509 7.476 -12.694 1.00 0.00 H new ATOM 0 HA ASP C 19 -0.532 8.182 -15.209 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -0.628 9.578 -13.072 1.00 0.00 H new ATOM 0 HB3 ASP C 19 0.757 8.680 -12.483 1.00 0.00 H new ATOM 938 N GLY C 20 1.466 6.200 -13.485 1.00 0.00 N ATOM 939 CA GLY C 20 2.623 5.327 -13.616 1.00 0.00 C ATOM 940 C GLY C 20 2.351 4.202 -14.601 1.00 0.00 C ATOM 941 O GLY C 20 3.248 3.768 -15.321 1.00 0.00 O ATOM 0 H GLY C 20 1.013 6.176 -12.571 1.00 0.00 H new ATOM 0 HA2 GLY C 20 3.484 5.907 -13.950 1.00 0.00 H new ATOM 0 HA3 GLY C 20 2.879 4.908 -12.643 1.00 0.00 H new ATOM 945 N TRP C 21 1.110 3.733 -14.634 1.00 0.00 N ATOM 946 CA TRP C 21 0.742 2.657 -15.543 1.00 0.00 C ATOM 947 C TRP C 21 0.981 3.085 -16.998 1.00 0.00 C ATOM 948 O TRP C 21 1.661 2.395 -17.756 1.00 0.00 O ATOM 949 CB TRP C 21 -0.751 2.289 -15.343 1.00 0.00 C ATOM 950 CG TRP C 21 -0.959 0.823 -15.608 1.00 0.00 C ATOM 951 CD1 TRP C 21 -0.242 0.078 -16.483 1.00 0.00 C ATOM 952 CD2 TRP C 21 -1.929 -0.073 -15.008 1.00 0.00 C ATOM 953 NE1 TRP C 21 -0.715 -1.220 -16.452 1.00 0.00 N ATOM 954 CE2 TRP C 21 -1.757 -1.361 -15.558 1.00 0.00 C ATOM 955 CE3 TRP C 21 -2.940 0.107 -14.044 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -2.548 -2.432 -15.171 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -3.745 -0.978 -13.650 1.00 0.00 C ATOM 958 CH2 TRP C 21 -3.546 -2.246 -14.217 1.00 0.00 C ATOM 0 H TRP C 21 0.349 4.077 -14.048 1.00 0.00 H new ATOM 0 HA TRP C 21 1.361 1.786 -15.326 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -1.061 2.531 -14.326 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -1.373 2.880 -16.015 1.00 0.00 H new ATOM 0 HD1 TRP C 21 0.566 0.439 -17.102 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -0.340 -1.980 -17.020 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -3.098 1.081 -13.606 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -2.391 -3.407 -15.608 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -4.518 -0.834 -12.909 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -4.166 -3.077 -13.914 1.00 0.00 H new ATOM 969 N TYR C 22 0.420 4.232 -17.369 1.00 0.00 N ATOM 970 CA TYR C 22 0.581 4.749 -18.724 1.00 0.00 C ATOM 971 C TYR C 22 2.031 5.164 -18.968 1.00 0.00 C ATOM 972 O TYR C 22 2.572 4.962 -20.056 1.00 0.00 O ATOM 973 CB TYR C 22 -0.357 5.958 -18.942 1.00 0.00 C ATOM 974 CG TYR C 22 -1.729 5.468 -19.362 1.00 0.00 C ATOM 975 CD1 TYR C 22 -2.646 5.038 -18.395 1.00 0.00 C ATOM 976 CD2 TYR C 22 -2.079 5.443 -20.718 1.00 0.00 C ATOM 977 CE1 TYR C 22 -3.911 4.583 -18.785 1.00 0.00 C ATOM 978 CE2 TYR C 22 -3.344 4.990 -21.106 1.00 0.00 C ATOM 979 CZ TYR C 22 -4.260 4.559 -20.141 1.00 0.00 C ATOM 980 OH TYR C 22 -5.506 4.111 -20.524 1.00 0.00 O ATOM 0 H TYR C 22 -0.146 4.818 -16.755 1.00 0.00 H new ATOM 0 HA TYR C 22 0.320 3.961 -19.431 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -0.433 6.542 -18.025 1.00 0.00 H new ATOM 0 HB3 TYR C 22 0.055 6.617 -19.706 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -2.377 5.057 -17.349 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -1.372 5.774 -21.464 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -4.618 4.250 -18.040 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -3.614 4.973 -22.152 1.00 0.00 H new ATOM 0 HH TYR C 22 -5.586 4.161 -21.499 1.00 0.00 H new