USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, 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 LYS N :NH3+ -176:sc= -0.365 (180deg=-0.386) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.117) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= -0.857 (180deg=-2.08!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.619 2.419 0.733 1.00 0.00 N ATOM 2 CA LYS A 1 -10.240 2.816 1.107 1.00 0.00 C ATOM 3 C LYS A 1 -9.235 1.730 0.727 1.00 0.00 C ATOM 4 O LYS A 1 -8.188 1.591 1.360 1.00 0.00 O ATOM 5 CB LYS A 1 -10.152 3.090 2.609 1.00 0.00 C ATOM 6 CG LYS A 1 -11.031 4.238 3.078 1.00 0.00 C ATOM 7 CD LYS A 1 -10.945 4.437 4.586 1.00 0.00 C ATOM 8 CE LYS A 1 -11.377 3.193 5.351 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.777 2.797 5.035 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 -12.273 3.201 0.939 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.653 2.198 -0.283 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.899 1.580 1.280 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.996 3.726 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.432 2.186 3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.116 3.309 2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.731 5.156 2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.065 4.043 2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.922 4.694 4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.574 5.278 4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.705 2.369 5.111 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.286 3.377 6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.080 2.044 5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.403 3.620 5.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.827 2.450 4.056 1.00 0.00 H new ATOM 25 N TRP A 2 -9.542 0.968 -0.312 1.00 0.00 N ATOM 26 CA TRP A 2 -8.693 -0.137 -0.713 1.00 0.00 C ATOM 27 C TRP A 2 -7.493 0.350 -1.515 1.00 0.00 C ATOM 28 O TRP A 2 -6.439 -0.289 -1.517 1.00 0.00 O ATOM 29 CB TRP A 2 -9.487 -1.166 -1.518 1.00 0.00 C ATOM 30 CG TRP A 2 -10.650 -1.742 -0.768 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.633 -2.266 0.492 1.00 0.00 C ATOM 32 CD2 TRP A 2 -11.995 -1.868 -1.237 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.889 -2.701 0.837 1.00 0.00 N ATOM 34 CE2 TRP A 2 -12.741 -2.470 -0.208 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.647 -1.528 -2.426 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.101 -2.736 -0.334 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -13.997 -1.798 -2.545 1.00 0.00 C ATOM 38 CH2 TRP A 2 -14.705 -2.396 -1.499 1.00 0.00 C ATOM 0 H TRP A 2 -10.372 1.097 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.323 -0.614 0.194 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.850 -0.698 -2.433 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.820 -1.975 -1.817 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.760 -2.329 1.125 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -12.145 -3.127 1.728 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.106 -1.063 -3.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.656 -3.198 0.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.512 -1.543 -3.459 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -15.760 -2.592 -1.622 1.00 0.00 H new ATOM 49 N ALA A 3 -7.635 1.494 -2.174 1.00 0.00 N ATOM 50 CA ALA A 3 -6.541 2.036 -2.967 1.00 0.00 C ATOM 51 C ALA A 3 -5.492 2.681 -2.073 1.00 0.00 C ATOM 52 O ALA A 3 -4.406 3.027 -2.528 1.00 0.00 O ATOM 53 CB ALA A 3 -7.043 3.024 -4.005 1.00 0.00 C ATOM 0 H ALA A 3 -8.485 2.057 -2.175 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.076 1.205 -3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.200 3.409 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.741 2.523 -4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.549 3.850 -3.506 1.00 0.00 H new ATOM 59 N VAL A 4 -5.812 2.828 -0.794 1.00 0.00 N ATOM 60 CA VAL A 4 -4.864 3.333 0.172 1.00 0.00 C ATOM 61 C VAL A 4 -3.762 2.302 0.390 1.00 0.00 C ATOM 62 O VAL A 4 -2.603 2.637 0.635 1.00 0.00 O ATOM 63 CB VAL A 4 -5.560 3.644 1.506 1.00 0.00 C ATOM 64 CG1 VAL A 4 -4.606 4.303 2.461 1.00 0.00 C ATOM 65 CG2 VAL A 4 -6.767 4.530 1.290 1.00 0.00 C ATOM 0 H VAL A 4 -6.728 2.601 -0.407 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.431 4.256 -0.212 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.893 2.700 1.937 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.119 4.515 3.399 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.763 3.638 2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.243 5.235 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.243 4.736 2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.453 5.468 0.832 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.476 4.025 0.634 1.00 0.00 H new ATOM 75 N ARG A 5 -4.138 1.037 0.255 1.00 0.00 N ATOM 76 CA ARG A 5 -3.193 -0.063 0.360 1.00 0.00 C ATOM 77 C ARG A 5 -2.295 -0.092 -0.872 1.00 0.00 C ATOM 78 O ARG A 5 -1.236 -0.704 -0.867 1.00 0.00 O ATOM 79 CB ARG A 5 -3.935 -1.390 0.528 1.00 0.00 C ATOM 80 CG ARG A 5 -4.878 -1.406 1.723 1.00 0.00 C ATOM 81 CD ARG A 5 -4.128 -1.235 3.036 1.00 0.00 C ATOM 82 NE ARG A 5 -5.027 -0.908 4.143 1.00 0.00 N ATOM 83 CZ ARG A 5 -4.707 -1.033 5.430 1.00 0.00 C ATOM 84 NH1 ARG A 5 -3.528 -1.527 5.783 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -5.569 -0.660 6.364 1.00 0.00 N ATOM 0 H ARG A 5 -5.099 0.748 0.071 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.569 0.086 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.504 -1.597 -0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.207 -2.194 0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.613 -0.608 1.617 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.429 -2.346 1.739 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.588 -2.153 3.267 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.384 -0.446 2.928 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.959 -0.562 3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.860 -1.814 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.289 -1.620 6.770 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.476 -0.278 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.326 -0.755 7.350 1.00 0.00 H new ATOM 99 N ILE A 6 -2.739 0.580 -1.927 1.00 0.00 N ATOM 100 CA ILE A 6 -1.933 0.762 -3.131 1.00 0.00 C ATOM 101 C ILE A 6 -0.762 1.697 -2.821 1.00 0.00 C ATOM 102 O ILE A 6 0.338 1.526 -3.332 1.00 0.00 O ATOM 103 CB ILE A 6 -2.785 1.339 -4.298 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.602 0.247 -5.014 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.909 2.068 -5.307 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.281 -0.757 -4.104 1.00 0.00 C ATOM 0 H ILE A 6 -3.662 1.012 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.554 -0.210 -3.445 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.484 2.047 -3.853 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.363 0.730 -5.627 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.941 -0.292 -5.693 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.531 2.461 -6.112 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.392 2.891 -4.813 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.176 1.375 -5.720 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.829 -1.482 -4.706 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.529 -1.275 -3.508 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.974 -0.238 -3.442 1.00 0.00 H new ATOM 118 N ILE A 7 -0.999 2.678 -1.959 1.00 0.00 N ATOM 119 CA ILE A 7 0.081 3.529 -1.480 1.00 0.00 C ATOM 120 C ILE A 7 1.016 2.704 -0.603 1.00 0.00 C ATOM 121 O ILE A 7 2.236 2.873 -0.634 1.00 0.00 O ATOM 122 CB ILE A 7 -0.442 4.768 -0.704 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.019 5.804 -1.675 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.663 5.398 0.137 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.365 5.431 -2.257 1.00 0.00 C ATOM 0 H ILE A 7 -1.919 2.902 -1.581 1.00 0.00 H new ATOM 0 HA ILE A 7 0.621 3.910 -2.347 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.232 4.432 -0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.112 6.758 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.312 5.953 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.267 6.263 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.034 4.668 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.479 5.714 -0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.700 6.218 -2.933 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.277 4.494 -2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.089 5.312 -1.451 1.00 0.00 H new ATOM 137 N ARG A 8 0.431 1.778 0.149 1.00 0.00 N ATOM 138 CA ARG A 8 1.203 0.841 0.951 1.00 0.00 C ATOM 139 C ARG A 8 1.963 -0.122 0.049 1.00 0.00 C ATOM 140 O ARG A 8 2.978 -0.682 0.446 1.00 0.00 O ATOM 141 CB ARG A 8 0.292 0.057 1.897 1.00 0.00 C ATOM 142 CG ARG A 8 -0.464 0.935 2.876 1.00 0.00 C ATOM 143 CD ARG A 8 0.480 1.666 3.815 1.00 0.00 C ATOM 144 NE ARG A 8 -0.231 2.599 4.681 1.00 0.00 N ATOM 145 CZ ARG A 8 0.346 3.295 5.655 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.634 3.120 5.930 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.373 4.150 6.369 1.00 0.00 N ATOM 0 H ARG A 8 -0.579 1.658 0.219 1.00 0.00 H new ATOM 0 HA ARG A 8 1.916 1.410 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.424 -0.516 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.893 -0.661 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.065 1.660 2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.154 0.323 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.018 0.941 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.225 2.207 3.232 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.232 2.725 4.530 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.184 2.449 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.073 3.656 6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.366 4.272 6.170 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.067 4.686 7.117 1.00 0.00 H new ATOM 161 N LYS A 9 1.461 -0.303 -1.167 1.00 0.00 N ATOM 162 CA LYS A 9 2.125 -1.132 -2.163 1.00 0.00 C ATOM 163 C LYS A 9 3.499 -0.561 -2.471 1.00 0.00 C ATOM 164 O LYS A 9 4.495 -1.281 -2.515 1.00 0.00 O ATOM 165 CB LYS A 9 1.294 -1.187 -3.437 1.00 0.00 C ATOM 166 CG LYS A 9 1.745 -2.261 -4.398 1.00 0.00 C ATOM 167 CD LYS A 9 1.668 -3.626 -3.750 1.00 0.00 C ATOM 168 CE LYS A 9 1.961 -4.734 -4.748 1.00 0.00 C ATOM 169 NZ LYS A 9 1.838 -6.083 -4.137 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.589 0.118 -1.488 1.00 0.00 H new ATOM 0 HA LYS A 9 2.234 -2.142 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.250 -1.359 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.342 -0.219 -3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.121 -2.242 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.768 -2.063 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.380 -3.679 -2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.676 -3.772 -3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.274 -4.654 -5.590 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.968 -4.607 -5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.046 -6.808 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.512 -6.170 -3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.870 -6.216 -3.781 1.00 0.00 H new ATOM 183 N PHE A 10 3.529 0.746 -2.669 1.00 0.00 N ATOM 184 CA PHE A 10 4.776 1.471 -2.867 1.00 0.00 C ATOM 185 C PHE A 10 5.683 1.313 -1.654 1.00 0.00 C ATOM 186 O PHE A 10 6.902 1.239 -1.777 1.00 0.00 O ATOM 187 CB PHE A 10 4.483 2.946 -3.108 1.00 0.00 C ATOM 188 CG PHE A 10 3.831 3.215 -4.432 1.00 0.00 C ATOM 189 CD1 PHE A 10 4.603 3.481 -5.545 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.452 3.206 -4.564 1.00 0.00 C ATOM 191 CE1 PHE A 10 4.016 3.733 -6.770 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.858 3.457 -5.786 1.00 0.00 C ATOM 193 CZ PHE A 10 2.641 3.723 -6.890 1.00 0.00 C ATOM 0 H PHE A 10 2.695 1.333 -2.697 1.00 0.00 H new ATOM 0 HA PHE A 10 5.286 1.059 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.837 3.315 -2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.415 3.508 -3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.679 3.492 -5.457 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.834 3.001 -3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.632 3.938 -7.633 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.782 3.445 -5.877 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.179 3.923 -7.846 1.00 0.00 H new ATOM 203 N ILE A 11 5.069 1.253 -0.480 1.00 0.00 N ATOM 204 CA ILE A 11 5.799 1.071 0.768 1.00 0.00 C ATOM 205 C ILE A 11 6.390 -0.320 0.827 1.00 0.00 C ATOM 206 O ILE A 11 7.500 -0.508 1.316 1.00 0.00 O ATOM 207 CB ILE A 11 4.903 1.343 2.001 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.846 2.843 2.295 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.425 0.604 3.217 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.878 3.696 1.053 1.00 0.00 C ATOM 0 H ILE A 11 4.058 1.328 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 11 6.610 1.799 0.793 1.00 0.00 H new ATOM 0 HB ILE A 11 3.899 0.983 1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.937 3.062 2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.686 3.113 2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.781 0.809 4.072 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.432 -0.467 3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.439 0.938 3.438 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.835 4.748 1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.800 3.504 0.504 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.023 3.453 0.422 1.00 0.00 H new ATOM 222 N LYS A 12 5.663 -1.279 0.279 1.00 0.00 N ATOM 223 CA LYS A 12 6.136 -2.658 0.242 1.00 0.00 C ATOM 224 C LYS A 12 7.420 -2.754 -0.572 1.00 0.00 C ATOM 225 O LYS A 12 8.260 -3.614 -0.323 1.00 0.00 O ATOM 226 CB LYS A 12 5.071 -3.594 -0.335 1.00 0.00 C ATOM 227 CG LYS A 12 3.822 -3.695 0.525 1.00 0.00 C ATOM 228 CD LYS A 12 2.805 -4.673 -0.047 1.00 0.00 C ATOM 229 CE LYS A 12 3.065 -6.109 0.397 1.00 0.00 C ATOM 230 NZ LYS A 12 4.313 -6.674 -0.183 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.747 -1.132 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 12 6.341 -2.971 1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.791 -3.244 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.500 -4.589 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.100 -4.010 1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.365 -2.710 0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.804 -4.375 0.264 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.829 -4.622 -1.136 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.127 -6.143 1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.220 -6.733 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.215 -7.705 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.483 -6.252 -1.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.115 -6.461 0.444 1.00 0.00 H new ATOM 244 N GLY A 13 7.568 -1.857 -1.539 1.00 0.00 N ATOM 245 CA GLY A 13 8.780 -1.808 -2.328 1.00 0.00 C ATOM 246 C GLY A 13 9.822 -0.882 -1.727 1.00 0.00 C ATOM 247 O GLY A 13 11.024 -1.085 -1.911 1.00 0.00 O ATOM 0 H GLY A 13 6.866 -1.161 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.196 -2.812 -2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.540 -1.475 -3.338 1.00 0.00 H new ATOM 251 N PHE A 14 9.366 0.135 -1.005 1.00 0.00 N ATOM 252 CA PHE A 14 10.249 1.097 -0.391 1.00 0.00 C ATOM 253 C PHE A 14 11.007 0.469 0.771 1.00 0.00 C ATOM 254 O PHE A 14 12.232 0.573 0.859 1.00 0.00 O ATOM 255 CB PHE A 14 9.391 2.275 0.049 1.00 0.00 C ATOM 256 CG PHE A 14 9.872 3.011 1.248 1.00 0.00 C ATOM 257 CD1 PHE A 14 11.049 3.730 1.229 1.00 0.00 C ATOM 258 CD2 PHE A 14 9.116 2.981 2.394 1.00 0.00 C ATOM 259 CE1 PHE A 14 11.471 4.414 2.353 1.00 0.00 C ATOM 260 CE2 PHE A 14 9.524 3.658 3.526 1.00 0.00 C ATOM 261 CZ PHE A 14 10.706 4.379 3.506 1.00 0.00 C ATOM 0 H PHE A 14 8.375 0.308 -0.834 1.00 0.00 H new ATOM 0 HA PHE A 14 11.009 1.439 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.318 2.978 -0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.383 1.912 0.249 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.645 3.759 0.329 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.192 2.422 2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.394 4.974 2.332 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.924 3.625 4.423 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.030 4.912 4.387 1.00 0.00 H new ATOM 271 N ILE A 15 10.272 -0.183 1.649 1.00 0.00 N ATOM 272 CA ILE A 15 10.879 -0.900 2.771 1.00 0.00 C ATOM 273 C ILE A 15 11.530 -2.198 2.297 1.00 0.00 C ATOM 274 O ILE A 15 11.179 -2.736 1.243 1.00 0.00 O ATOM 275 CB ILE A 15 9.855 -1.229 3.883 1.00 0.00 C ATOM 276 CG1 ILE A 15 8.799 -2.218 3.375 1.00 0.00 C ATOM 277 CG2 ILE A 15 9.201 0.046 4.393 1.00 0.00 C ATOM 278 CD1 ILE A 15 7.747 -2.573 4.402 1.00 0.00 C ATOM 0 H ILE A 15 9.254 -0.236 1.614 1.00 0.00 H new ATOM 0 HA ILE A 15 11.635 -0.235 3.187 1.00 0.00 H new ATOM 0 HB ILE A 15 10.384 -1.700 4.711 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.309 -1.793 2.499 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.297 -3.131 3.049 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.483 -0.201 5.175 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.965 0.710 4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.686 0.544 3.572 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.037 -3.276 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.224 -3.029 5.269 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.220 -1.670 4.711 1.00 0.00 H new ATOM 290 N SER A 16 12.483 -2.690 3.070 1.00 0.00 N ATOM 291 CA SER A 16 13.155 -3.942 2.756 1.00 0.00 C ATOM 292 C SER A 16 12.714 -5.033 3.723 1.00 0.00 C ATOM 293 O SER A 16 13.000 -4.912 4.933 1.00 0.00 O ATOM 294 CB SER A 16 14.673 -3.762 2.809 1.00 0.00 C ATOM 295 OG SER A 16 15.105 -2.793 1.864 1.00 0.00 O ATOM 296 OXT SER A 16 12.071 -6.004 3.277 1.00 0.00 O ATOM 0 H SER A 16 12.811 -2.240 3.924 1.00 0.00 H new ATOM 0 HA SER A 16 12.880 -4.241 1.745 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.971 -3.456 3.812 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.163 -4.715 2.608 1.00 0.00 H new ATOM 0 HG SER A 16 16.079 -2.694 1.918 1.00 0.00 H new TER 302 SER A 16