USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.01 (180deg=-1.01) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.764 3.362 -2.169 1.00 0.00 N ATOM 2 CA GLY A 1 3.040 3.980 -2.473 1.00 0.00 C ATOM 3 C GLY A 1 4.002 3.022 -3.146 1.00 0.00 C ATOM 4 O GLY A 1 4.749 3.410 -4.046 1.00 0.00 O ATOM 0 H2 GLY A 1 1.142 4.058 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.878 4.842 -3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.488 4.353 -1.552 1.00 0.00 H new ATOM 8 N LEU A 2 3.986 1.767 -2.711 1.00 0.00 N ATOM 9 CA LEU A 2 4.863 0.750 -3.277 1.00 0.00 C ATOM 10 C LEU A 2 4.121 -0.574 -3.446 1.00 0.00 C ATOM 11 O LEU A 2 3.270 -0.924 -2.630 1.00 0.00 O ATOM 12 CB LEU A 2 6.090 0.550 -2.382 1.00 0.00 C ATOM 13 CG LEU A 2 6.696 1.834 -1.816 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.433 1.550 -0.517 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.629 2.475 -2.833 1.00 0.00 C ATOM 0 H LEU A 2 3.375 1.430 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 2 5.190 1.092 -4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.813 -0.099 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.856 0.026 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 2 5.887 2.533 -1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.857 2.476 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.737 1.136 0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.233 0.834 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.052 3.388 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.433 1.781 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.071 2.716 -3.738 1.00 0.00 H new ATOM 27 N PRO A 3 4.437 -1.332 -4.511 1.00 0.00 N ATOM 28 CA PRO A 3 3.796 -2.624 -4.779 1.00 0.00 C ATOM 29 C PRO A 3 3.805 -3.541 -3.563 1.00 0.00 C ATOM 30 O PRO A 3 2.958 -4.425 -3.435 1.00 0.00 O ATOM 31 CB PRO A 3 4.649 -3.216 -5.902 1.00 0.00 C ATOM 32 CG PRO A 3 5.234 -2.036 -6.597 1.00 0.00 C ATOM 33 CD PRO A 3 5.444 -0.990 -5.535 1.00 0.00 C ATOM 0 HA PRO A 3 2.744 -2.510 -5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.428 -3.868 -5.506 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.046 -3.817 -6.582 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.176 -2.295 -7.081 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.565 -1.671 -7.377 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.456 -1.026 -5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.293 0.016 -5.927 1.00 0.00 H new ATOM 41 N ILE A 4 4.763 -3.325 -2.668 1.00 0.00 N ATOM 42 CA ILE A 4 4.875 -4.133 -1.462 1.00 0.00 C ATOM 43 C ILE A 4 3.881 -3.675 -0.402 1.00 0.00 C ATOM 44 O ILE A 4 3.461 -2.518 -0.391 1.00 0.00 O ATOM 45 CB ILE A 4 6.298 -4.078 -0.874 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.683 -2.634 -0.547 1.00 0.00 C ATOM 47 CG2 ILE A 4 7.296 -4.693 -1.846 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.620 -2.513 0.635 1.00 0.00 C ATOM 0 H ILE A 4 5.472 -2.597 -2.756 1.00 0.00 H new ATOM 0 HA ILE A 4 4.651 -5.160 -1.749 1.00 0.00 H new ATOM 0 HB ILE A 4 6.317 -4.656 0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.154 -2.185 -1.421 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.778 -2.062 -0.343 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.297 -4.647 -1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.028 -5.733 -2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.278 -4.140 -2.785 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.851 -1.462 0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.144 -2.932 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.541 -3.057 0.426 1.00 0.00 H new ATOM 60 N GLY A 5 3.506 -4.589 0.485 1.00 0.00 N ATOM 61 CA GLY A 5 2.561 -4.259 1.535 1.00 0.00 C ATOM 62 C GLY A 5 1.491 -5.319 1.705 1.00 0.00 C ATOM 63 O GLY A 5 1.797 -6.483 1.969 1.00 0.00 O ATOM 0 H GLY A 5 3.839 -5.553 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.097 -4.134 2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.089 -3.303 1.308 1.00 0.00 H new ATOM 67 N TRP A 6 0.232 -4.918 1.556 1.00 0.00 N ATOM 68 CA TRP A 6 -0.885 -5.845 1.699 1.00 0.00 C ATOM 69 C TRP A 6 -1.903 -5.667 0.574 1.00 0.00 C ATOM 70 O TRP A 6 -2.389 -6.646 0.005 1.00 0.00 O ATOM 71 CB TRP A 6 -1.569 -5.647 3.052 1.00 0.00 C ATOM 72 CG TRP A 6 -2.546 -6.731 3.389 1.00 0.00 C ATOM 73 CD1 TRP A 6 -3.856 -6.799 3.010 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.294 -7.903 4.173 1.00 0.00 C ATOM 75 NE1 TRP A 6 -4.433 -7.942 3.510 1.00 0.00 N ATOM 76 CE2 TRP A 6 -3.494 -8.636 4.227 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.168 -8.404 4.835 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -3.600 -9.841 4.916 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -1.275 -9.601 5.518 1.00 0.00 C ATOM 80 CH2 TRP A 6 -2.484 -10.308 5.554 1.00 0.00 C ATOM 0 H TRP A 6 -0.040 -3.960 1.337 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.485 -6.857 1.641 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.809 -5.598 3.831 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.087 -4.688 3.052 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.364 -6.062 2.406 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.402 -8.227 3.370 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.232 -7.865 4.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.531 -10.388 4.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.412 -9.998 6.032 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.536 -11.240 6.096 1.00 0.00 H new ATOM 91 N TRP A 7 -2.227 -4.416 0.257 1.00 0.00 N ATOM 92 CA TRP A 7 -3.191 -4.122 -0.797 1.00 0.00 C ATOM 93 C TRP A 7 -2.843 -2.823 -1.511 1.00 0.00 C ATOM 94 O TRP A 7 -1.852 -2.173 -1.196 1.00 0.00 O ATOM 95 CB TRP A 7 -4.605 -4.042 -0.216 1.00 0.00 C ATOM 96 CG TRP A 7 -5.481 -5.185 -0.630 1.00 0.00 C ATOM 97 CD1 TRP A 7 -5.388 -6.480 -0.212 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.582 -5.135 -1.546 1.00 0.00 C ATOM 99 NE1 TRP A 7 -6.363 -7.240 -0.811 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.108 -6.438 -1.635 1.00 0.00 C ATOM 101 CE3 TRP A 7 -7.173 -4.118 -2.300 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -8.198 -6.748 -2.445 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -8.255 -4.427 -3.104 1.00 0.00 C ATOM 104 CH2 TRP A 7 -8.756 -5.732 -3.170 1.00 0.00 C ATOM 0 H TRP A 7 -1.837 -3.592 0.714 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.152 -4.932 -1.526 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.542 -4.017 0.872 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.067 -3.106 -0.531 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.655 -6.853 0.488 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.509 -8.239 -0.666 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.792 -3.109 -2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.588 -7.754 -2.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.721 -3.649 -3.690 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.602 -5.941 -3.808 1.00 0.00 H new ATOM 115 N ILE A 8 -3.670 -2.461 -2.479 1.00 0.00 N ATOM 116 CA ILE A 8 -3.460 -1.241 -3.257 1.00 0.00 C ATOM 117 C ILE A 8 -3.313 -0.016 -2.358 1.00 0.00 C ATOM 118 O ILE A 8 -3.741 -0.021 -1.203 1.00 0.00 O ATOM 119 CB ILE A 8 -4.610 -0.991 -4.252 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.940 -2.273 -5.025 1.00 0.00 C ATOM 121 CG2 ILE A 8 -4.247 0.134 -5.209 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.995 -2.083 -6.095 1.00 0.00 C ATOM 0 H ILE A 8 -4.497 -2.994 -2.749 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.534 -1.393 -3.812 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.496 -0.693 -3.691 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.029 -2.652 -5.488 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.281 -3.033 -4.322 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.069 0.299 -5.906 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.062 1.047 -4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.349 -0.137 -5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.176 -3.032 -6.600 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.920 -1.734 -5.636 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.649 -1.347 -6.820 1.00 0.00 H new ATOM 134 N GLU A 9 -2.695 1.028 -2.900 1.00 0.00 N ATOM 135 CA GLU A 9 -2.473 2.268 -2.165 1.00 0.00 C ATOM 136 C GLU A 9 -3.423 3.361 -2.644 1.00 0.00 C ATOM 137 O GLU A 9 -4.215 3.155 -3.562 1.00 0.00 O ATOM 138 CB GLU A 9 -1.022 2.727 -2.336 1.00 0.00 C ATOM 139 CG GLU A 9 -0.364 3.176 -1.041 1.00 0.00 C ATOM 140 CD GLU A 9 0.943 3.907 -1.279 1.00 0.00 C ATOM 141 OE1 GLU A 9 1.204 4.946 -0.672 1.00 0.00 O ATOM 0 H GLU A 9 -2.336 1.039 -3.855 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.669 2.079 -1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.440 1.911 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.993 3.549 -3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.047 3.828 -0.496 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.181 2.307 -0.409 1.00 0.00 H new ATOM 148 N ARG A 10 -3.340 4.520 -2.003 1.00 0.00 N ATOM 149 CA ARG A 10 -4.192 5.650 -2.347 1.00 0.00 C ATOM 150 C ARG A 10 -3.559 6.537 -3.425 1.00 0.00 C ATOM 151 O ARG A 10 -4.229 6.919 -4.383 1.00 0.00 O ATOM 152 CB ARG A 10 -4.487 6.482 -1.099 1.00 0.00 C ATOM 153 CG ARG A 10 -5.743 7.327 -1.215 1.00 0.00 C ATOM 154 CD ARG A 10 -6.963 6.477 -1.532 1.00 0.00 C ATOM 155 NE ARG A 10 -7.074 5.324 -0.641 1.00 0.00 N ATOM 156 CZ ARG A 10 -7.966 4.349 -0.799 1.00 0.00 C ATOM 157 NH1 ARG A 10 -8.828 4.383 -1.809 1.00 0.00 N ATOM 158 NH2 ARG A 10 -7.997 3.334 0.055 1.00 0.00 N ATOM 0 H ARG A 10 -2.689 4.702 -1.239 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.122 5.249 -2.751 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.586 5.815 -0.243 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.637 7.135 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.907 7.866 -0.282 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.608 8.075 -1.996 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.862 7.088 -1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.907 6.133 -2.565 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.430 5.263 0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.809 5.160 -2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.509 3.632 -1.924 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.337 3.301 0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.681 2.587 -0.066 1.00 0.00 H new ATOM 172 N PRO A 11 -2.264 6.889 -3.287 1.00 0.00 N ATOM 173 CA PRO A 11 -1.580 7.741 -4.259 1.00 0.00 C ATOM 174 C PRO A 11 -1.113 6.975 -5.490 1.00 0.00 C ATOM 175 O PRO A 11 -1.337 7.402 -6.623 1.00 0.00 O ATOM 176 CB PRO A 11 -0.388 8.275 -3.471 1.00 0.00 C ATOM 177 CG PRO A 11 -0.075 7.208 -2.477 1.00 0.00 C ATOM 178 CD PRO A 11 -1.374 6.497 -2.176 1.00 0.00 C ATOM 0 HA PRO A 11 -2.235 8.518 -4.653 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.463 8.468 -4.124 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.631 9.216 -2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.663 6.512 -2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.350 7.637 -1.570 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.237 5.416 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.781 6.802 -1.212 1.00 0.00 H new ATOM 186 N SER A 12 -0.461 5.843 -5.263 1.00 0.00 N ATOM 187 CA SER A 12 0.041 5.016 -6.355 1.00 0.00 C ATOM 188 C SER A 12 0.734 3.768 -5.819 1.00 0.00 C ATOM 189 O SER A 12 1.606 3.852 -4.954 1.00 0.00 O ATOM 190 CB SER A 12 1.011 5.817 -7.226 1.00 0.00 C ATOM 191 OG SER A 12 1.877 6.609 -6.431 1.00 0.00 O ATOM 0 H SER A 12 -0.266 5.475 -4.332 1.00 0.00 H new ATOM 0 HA SER A 12 -0.810 4.705 -6.962 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.599 5.136 -7.842 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.450 6.458 -7.906 1.00 0.00 H new ATOM 0 HG SER A 12 2.488 7.110 -7.012 1.00 0.00 H new ATOM 197 N GLY A 13 0.341 2.611 -6.340 1.00 0.00 N ATOM 198 CA GLY A 13 0.934 1.362 -5.903 1.00 0.00 C ATOM 199 C GLY A 13 0.105 0.668 -4.840 1.00 0.00 C ATOM 200 O GLY A 13 -1.124 0.673 -4.904 1.00 0.00 O ATOM 0 H GLY A 13 -0.378 2.516 -7.057 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.050 0.699 -6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.933 1.555 -5.512 1.00 0.00 H new ATOM 204 N TRP A 14 0.777 0.071 -3.863 1.00 0.00 N ATOM 205 CA TRP A 14 0.095 -0.630 -2.779 1.00 0.00 C ATOM 206 C TRP A 14 0.454 -0.017 -1.427 1.00 0.00 C ATOM 207 O TRP A 14 1.298 0.875 -1.345 1.00 0.00 O ATOM 208 CB TRP A 14 0.466 -2.116 -2.794 1.00 0.00 C ATOM 209 CG TRP A 14 -0.355 -2.935 -3.749 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.891 -2.528 -4.939 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.729 -4.308 -3.593 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.575 -3.564 -5.527 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.489 -4.668 -4.722 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.494 -5.268 -2.607 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -2.013 -5.948 -4.891 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -1.014 -6.537 -2.775 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.766 -6.867 -3.908 1.00 0.00 C ATOM 0 H TRP A 14 1.795 0.058 -3.798 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.980 -0.529 -2.930 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.519 -2.216 -3.057 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.349 -2.521 -1.789 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.791 -1.537 -5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.067 -3.518 -6.419 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.084 -5.023 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.593 -6.205 -5.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.837 -7.287 -2.019 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.160 -7.868 -4.009 1.00 0.00 H new ATOM 228 N TYR A 15 -0.190 -0.502 -0.368 1.00 0.00 N ATOM 229 CA TYR A 15 0.063 -0.002 0.979 1.00 0.00 C ATOM 230 C TYR A 15 0.261 -1.161 1.954 1.00 0.00 C ATOM 231 O TYR A 15 0.156 -2.327 1.574 1.00 0.00 O ATOM 232 CB TYR A 15 -1.089 0.905 1.440 1.00 0.00 C ATOM 233 CG TYR A 15 -2.183 0.191 2.210 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.675 0.715 3.399 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.721 -1.003 1.746 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.671 0.069 4.104 1.00 0.00 C ATOM 237 CE2 TYR A 15 -3.717 -1.654 2.446 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.189 -1.115 3.625 1.00 0.00 C ATOM 239 OH TYR A 15 -5.182 -1.763 4.324 1.00 0.00 O ATOM 0 H TYR A 15 -0.891 -1.241 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 15 0.979 0.588 0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.681 1.699 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.530 1.383 0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.272 1.643 3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.354 -1.428 0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.043 0.490 5.027 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.125 -2.581 2.072 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.436 -2.582 3.849 1.00 0.00 H new ATOM 249 N PHE A 16 0.546 -0.835 3.209 1.00 0.00 N ATOM 250 CA PHE A 16 0.758 -1.854 4.231 1.00 0.00 C ATOM 251 C PHE A 16 -0.554 -2.219 4.921 1.00 0.00 C ATOM 252 O PHE A 16 -1.526 -1.464 4.865 1.00 0.00 O ATOM 253 CB PHE A 16 1.774 -1.365 5.264 1.00 0.00 C ATOM 254 CG PHE A 16 3.202 -1.601 4.862 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.880 -2.729 5.295 1.00 0.00 C ATOM 256 CD2 PHE A 16 3.866 -0.694 4.052 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.194 -2.949 4.927 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.180 -0.908 3.682 1.00 0.00 C ATOM 259 CZ PHE A 16 5.846 -2.037 4.119 1.00 0.00 C ATOM 0 H PHE A 16 0.636 0.124 3.543 1.00 0.00 H new ATOM 0 HA PHE A 16 1.148 -2.747 3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.624 -0.298 5.432 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.585 -1.867 6.213 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.376 -3.445 5.927 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.351 0.190 3.706 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.711 -3.833 5.271 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.687 -0.193 3.051 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.873 -2.206 3.830 1.00 0.00 H new ATOM 269 N PRO A 17 -0.599 -3.386 5.585 1.00 0.00 N ATOM 270 CA PRO A 17 -1.798 -3.852 6.288 1.00 0.00 C ATOM 271 C PRO A 17 -2.034 -3.095 7.591 1.00 0.00 C ATOM 272 O PRO A 17 -1.776 -3.613 8.677 1.00 0.00 O ATOM 273 CB PRO A 17 -1.490 -5.322 6.569 1.00 0.00 C ATOM 274 CG PRO A 17 -0.005 -5.384 6.658 1.00 0.00 C ATOM 275 CD PRO A 17 0.517 -4.346 5.701 1.00 0.00 C ATOM 0 HA PRO A 17 -2.704 -3.697 5.703 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.957 -5.655 7.496 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.867 -5.965 5.774 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.333 -5.181 7.674 1.00 0.00 H new ATOM 0 HG3 PRO A 17 0.360 -6.376 6.393 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.419 -3.867 6.082 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.771 -4.783 4.735 1.00 0.00 H new ATOM 283 N ILE A 18 -2.530 -1.867 7.474 1.00 0.00 N ATOM 284 CA ILE A 18 -2.801 -1.039 8.641 1.00 0.00 C ATOM 285 C ILE A 18 -4.299 -0.956 8.919 1.00 0.00 C ATOM 286 CB ILE A 18 -2.238 0.385 8.461 1.00 0.00 C ATOM 287 CG1 ILE A 18 -2.436 1.206 9.738 1.00 0.00 C ATOM 288 CG2 ILE A 18 -2.896 1.073 7.275 1.00 0.00 C ATOM 289 CD1 ILE A 18 -1.817 0.573 10.967 1.00 0.00 C ATOM 0 H ILE A 18 -2.752 -1.425 6.582 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.305 -1.511 9.489 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.169 0.310 8.264 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.005 2.197 9.594 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -3.504 1.344 9.909 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.486 2.077 7.163 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.703 0.499 6.369 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.971 1.137 7.442 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.996 1.209 11.834 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.265 -0.406 11.137 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.743 0.460 10.816 1.00 0.00 H new TER 301 ILE A 18