USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 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+ -131:sc= 0.00332 (180deg=-0.187) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0756 (180deg=-0.452) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0235 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.361 2.562 -2.715 1.00 0.00 N ATOM 2 CA LYS A 1 -12.036 1.940 -1.413 1.00 0.00 C ATOM 3 C LYS A 1 -10.815 1.042 -1.543 1.00 0.00 C ATOM 4 O LYS A 1 -10.555 0.488 -2.613 1.00 0.00 O ATOM 5 CB LYS A 1 -13.218 1.112 -0.899 1.00 0.00 C ATOM 6 CG LYS A 1 -14.489 1.916 -0.673 1.00 0.00 C ATOM 7 CD LYS A 1 -15.627 1.032 -0.183 1.00 0.00 C ATOM 8 CE LYS A 1 -16.915 1.820 -0.015 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.029 0.965 0.468 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 -12.497 3.585 -2.587 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.581 2.397 -3.383 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.234 2.142 -3.092 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.824 2.740 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.427 0.315 -1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.932 0.634 0.038 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.298 2.703 0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.781 2.406 -1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.787 0.219 -0.891 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.351 0.577 0.768 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.752 2.636 0.689 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.191 2.272 -0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.889 1.540 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.202 0.201 -0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.777 0.554 1.389 1.00 0.00 H new ATOM 25 N TRP A 2 -10.057 0.934 -0.452 1.00 0.00 N ATOM 26 CA TRP A 2 -8.922 0.014 -0.351 1.00 0.00 C ATOM 27 C TRP A 2 -7.838 0.293 -1.391 1.00 0.00 C ATOM 28 O TRP A 2 -7.001 -0.567 -1.666 1.00 0.00 O ATOM 29 CB TRP A 2 -9.399 -1.438 -0.453 1.00 0.00 C ATOM 30 CG TRP A 2 -10.350 -1.821 0.639 1.00 0.00 C ATOM 31 CD1 TRP A 2 -11.707 -1.912 0.549 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.015 -2.148 1.993 1.00 0.00 C ATOM 33 NE1 TRP A 2 -12.237 -2.283 1.759 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.220 -2.433 2.661 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.816 -2.230 2.706 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.256 -2.792 4.006 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.862 -2.588 4.040 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.077 -2.865 4.672 1.00 0.00 C ATOM 0 H TRP A 2 -10.213 1.485 0.392 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.470 0.178 0.627 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.883 -1.588 -1.418 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.535 -2.101 -0.423 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.282 -1.720 -0.345 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.228 -2.424 1.954 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.873 -2.018 2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.191 -3.005 4.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.943 -2.655 4.604 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.077 -3.144 5.715 1.00 0.00 H new ATOM 49 N ALA A 3 -7.834 1.493 -1.957 1.00 0.00 N ATOM 50 CA ALA A 3 -6.779 1.877 -2.882 1.00 0.00 C ATOM 51 C ALA A 3 -5.625 2.513 -2.124 1.00 0.00 C ATOM 52 O ALA A 3 -4.557 2.759 -2.680 1.00 0.00 O ATOM 53 CB ALA A 3 -7.294 2.814 -3.959 1.00 0.00 C ATOM 0 H ALA A 3 -8.542 2.209 -1.794 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.422 0.975 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.478 3.079 -4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.084 2.319 -4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.691 3.717 -3.496 1.00 0.00 H new ATOM 59 N VAL A 4 -5.849 2.770 -0.841 1.00 0.00 N ATOM 60 CA VAL A 4 -4.815 3.269 0.034 1.00 0.00 C ATOM 61 C VAL A 4 -3.710 2.226 0.171 1.00 0.00 C ATOM 62 O VAL A 4 -2.536 2.551 0.350 1.00 0.00 O ATOM 63 CB VAL A 4 -5.403 3.593 1.420 1.00 0.00 C ATOM 64 CG1 VAL A 4 -4.346 4.140 2.339 1.00 0.00 C ATOM 65 CG2 VAL A 4 -6.546 4.583 1.309 1.00 0.00 C ATOM 0 H VAL A 4 -6.752 2.636 -0.386 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.399 4.181 -0.393 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.785 2.662 1.838 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.788 4.361 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.552 3.403 2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.931 5.054 1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.942 4.794 2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.184 5.507 0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.334 4.160 0.686 1.00 0.00 H new ATOM 75 N ARG A 5 -4.103 0.964 0.042 1.00 0.00 N ATOM 76 CA ARG A 5 -3.169 -0.152 0.117 1.00 0.00 C ATOM 77 C ARG A 5 -2.212 -0.131 -1.070 1.00 0.00 C ATOM 78 O ARG A 5 -1.154 -0.751 -1.036 1.00 0.00 O ATOM 79 CB ARG A 5 -3.934 -1.476 0.156 1.00 0.00 C ATOM 80 CG ARG A 5 -4.993 -1.526 1.245 1.00 0.00 C ATOM 81 CD ARG A 5 -4.385 -1.358 2.629 1.00 0.00 C ATOM 82 NE ARG A 5 -5.405 -1.153 3.653 1.00 0.00 N ATOM 83 CZ ARG A 5 -5.245 -1.458 4.938 1.00 0.00 C ATOM 84 NH1 ARG A 5 -4.126 -2.042 5.354 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -6.214 -1.194 5.805 1.00 0.00 N ATOM 0 H ARG A 5 -5.072 0.687 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.585 -0.054 1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.409 -1.642 -0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.227 -2.292 0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.729 -0.741 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.523 -2.477 1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.796 -2.241 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.701 -0.510 2.624 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.297 -0.750 3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.385 -2.258 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.008 -2.274 6.340 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.079 -0.758 5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.094 -1.427 6.791 1.00 0.00 H new ATOM 99 N ILE A 6 -2.598 0.590 -2.113 1.00 0.00 N ATOM 100 CA ILE A 6 -1.766 0.753 -3.299 1.00 0.00 C ATOM 101 C ILE A 6 -0.570 1.648 -2.965 1.00 0.00 C ATOM 102 O ILE A 6 0.544 1.423 -3.428 1.00 0.00 O ATOM 103 CB ILE A 6 -2.575 1.369 -4.476 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.516 0.346 -5.149 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.640 1.960 -5.520 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.278 -0.560 -4.205 1.00 0.00 C ATOM 0 H ILE A 6 -3.493 1.077 -2.162 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.416 -0.231 -3.610 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.193 2.157 -4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.235 0.889 -5.763 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.926 -0.275 -5.823 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.226 2.385 -6.334 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.032 2.741 -5.064 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.990 1.177 -5.911 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.908 -1.238 -4.781 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.573 -1.138 -3.608 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.902 0.044 -3.546 1.00 0.00 H new ATOM 118 N ILE A 7 -0.807 2.654 -2.133 1.00 0.00 N ATOM 119 CA ILE A 7 0.270 3.511 -1.656 1.00 0.00 C ATOM 120 C ILE A 7 1.147 2.717 -0.693 1.00 0.00 C ATOM 121 O ILE A 7 2.370 2.855 -0.677 1.00 0.00 O ATOM 122 CB ILE A 7 -0.258 4.795 -0.962 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.921 5.745 -1.971 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.872 5.521 -0.242 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.258 5.267 -2.499 1.00 0.00 C ATOM 0 H ILE A 7 -1.731 2.896 -1.776 1.00 0.00 H new ATOM 0 HA ILE A 7 0.850 3.835 -2.520 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.008 4.486 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.058 6.718 -1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.244 5.891 -2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.481 6.418 0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.303 4.864 0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.641 5.801 -0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.653 5.998 -3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.129 4.309 -3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.956 5.149 -1.670 1.00 0.00 H new ATOM 137 N ARG A 8 0.506 1.852 0.085 1.00 0.00 N ATOM 138 CA ARG A 8 1.222 0.936 0.963 1.00 0.00 C ATOM 139 C ARG A 8 1.986 -0.094 0.136 1.00 0.00 C ATOM 140 O ARG A 8 2.944 -0.696 0.613 1.00 0.00 O ATOM 141 CB ARG A 8 0.255 0.232 1.918 1.00 0.00 C ATOM 142 CG ARG A 8 -0.415 1.169 2.911 1.00 0.00 C ATOM 143 CD ARG A 8 0.593 1.772 3.879 1.00 0.00 C ATOM 144 NE ARG A 8 1.273 0.744 4.667 1.00 0.00 N ATOM 145 CZ ARG A 8 2.379 0.947 5.382 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.930 2.150 5.441 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 2.920 -0.062 6.053 1.00 0.00 N ATOM 0 H ARG A 8 -0.510 1.766 0.125 1.00 0.00 H new ATOM 0 HA ARG A 8 1.931 1.513 1.556 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.514 -0.274 1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.797 -0.538 2.467 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.925 1.967 2.372 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.176 0.624 3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.331 2.350 3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.084 2.465 4.548 1.00 0.00 H new ATOM 0 HE ARG A 8 0.872 -0.194 4.669 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.508 2.930 4.937 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.777 2.297 5.991 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.489 -0.986 6.019 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.767 0.086 6.602 1.00 0.00 H new ATOM 161 N LYS A 9 1.559 -0.284 -1.110 1.00 0.00 N ATOM 162 CA LYS A 9 2.248 -1.177 -2.029 1.00 0.00 C ATOM 163 C LYS A 9 3.589 -0.575 -2.396 1.00 0.00 C ATOM 164 O LYS A 9 4.598 -1.273 -2.502 1.00 0.00 O ATOM 165 CB LYS A 9 1.424 -1.395 -3.292 1.00 0.00 C ATOM 166 CG LYS A 9 1.804 -2.645 -4.039 1.00 0.00 C ATOM 167 CD LYS A 9 1.543 -3.864 -3.190 1.00 0.00 C ATOM 168 CE LYS A 9 1.721 -5.134 -3.988 1.00 0.00 C ATOM 169 NZ LYS A 9 0.744 -5.232 -5.102 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.736 0.172 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 9 2.392 -2.141 -1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.368 -1.446 -3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.545 -0.535 -3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.234 -2.710 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.858 -2.605 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.222 -3.869 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.530 -3.822 -2.790 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.734 -5.171 -4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.608 -5.995 -3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.674 -6.221 -5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.188 -4.906 -4.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.061 -4.638 -5.895 1.00 0.00 H new ATOM 183 N PHE A 10 3.584 0.736 -2.578 1.00 0.00 N ATOM 184 CA PHE A 10 4.803 1.484 -2.829 1.00 0.00 C ATOM 185 C PHE A 10 5.722 1.364 -1.624 1.00 0.00 C ATOM 186 O PHE A 10 6.942 1.281 -1.755 1.00 0.00 O ATOM 187 CB PHE A 10 4.479 2.954 -3.088 1.00 0.00 C ATOM 188 CG PHE A 10 3.467 3.181 -4.179 1.00 0.00 C ATOM 189 CD1 PHE A 10 3.297 2.259 -5.202 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.692 4.327 -4.180 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.371 2.479 -6.203 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.763 4.553 -5.179 1.00 0.00 C ATOM 193 CZ PHE A 10 1.603 3.627 -6.192 1.00 0.00 C ATOM 0 H PHE A 10 2.740 1.308 -2.556 1.00 0.00 H new ATOM 0 HA PHE A 10 5.298 1.076 -3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.108 3.400 -2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.400 3.477 -3.347 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.895 1.360 -5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.814 5.054 -3.391 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.248 1.754 -6.994 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.164 5.451 -5.167 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.879 3.801 -6.974 1.00 0.00 H new ATOM 203 N ILE A 11 5.109 1.351 -0.448 1.00 0.00 N ATOM 204 CA ILE A 11 5.829 1.151 0.807 1.00 0.00 C ATOM 205 C ILE A 11 6.430 -0.236 0.847 1.00 0.00 C ATOM 206 O ILE A 11 7.549 -0.417 1.313 1.00 0.00 O ATOM 207 CB ILE A 11 4.919 1.392 2.040 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.856 2.885 2.365 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.434 0.627 3.244 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.929 3.762 1.143 1.00 0.00 C ATOM 0 H ILE A 11 4.103 1.478 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 11 6.632 1.887 0.852 1.00 0.00 H new ATOM 0 HB ILE A 11 3.918 1.034 1.801 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.930 3.095 2.900 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.676 3.139 3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.781 0.810 4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.447 -0.439 3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.444 0.960 3.482 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.879 4.809 1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.867 3.579 0.619 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.093 3.534 0.481 1.00 0.00 H new ATOM 222 N LYS A 12 5.702 -1.197 0.309 1.00 0.00 N ATOM 223 CA LYS A 12 6.195 -2.568 0.227 1.00 0.00 C ATOM 224 C LYS A 12 7.381 -2.653 -0.728 1.00 0.00 C ATOM 225 O LYS A 12 8.170 -3.595 -0.677 1.00 0.00 O ATOM 226 CB LYS A 12 5.084 -3.522 -0.212 1.00 0.00 C ATOM 227 CG LYS A 12 4.036 -3.752 0.862 1.00 0.00 C ATOM 228 CD LYS A 12 2.910 -4.639 0.364 1.00 0.00 C ATOM 229 CE LYS A 12 1.925 -4.950 1.475 1.00 0.00 C ATOM 230 NZ LYS A 12 0.754 -5.710 0.974 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.769 -1.059 -0.078 1.00 0.00 H new ATOM 0 HA LYS A 12 6.528 -2.869 1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.600 -3.121 -1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.525 -4.479 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.503 -4.211 1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.629 -2.794 1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.391 -4.146 -0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.322 -5.568 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.425 -5.525 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.587 -4.020 1.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.103 -5.904 1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.262 -5.151 0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.075 -6.609 0.560 1.00 0.00 H new ATOM 244 N GLY A 13 7.494 -1.662 -1.603 1.00 0.00 N ATOM 245 CA GLY A 13 8.651 -1.557 -2.465 1.00 0.00 C ATOM 246 C GLY A 13 9.749 -0.718 -1.838 1.00 0.00 C ATOM 247 O GLY A 13 10.925 -0.867 -2.169 1.00 0.00 O ATOM 0 H GLY A 13 6.799 -0.926 -1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.035 -2.554 -2.681 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.356 -1.116 -3.417 1.00 0.00 H new ATOM 251 N PHE A 14 9.358 0.172 -0.933 1.00 0.00 N ATOM 252 CA PHE A 14 10.285 1.043 -0.244 1.00 0.00 C ATOM 253 C PHE A 14 10.993 0.302 0.885 1.00 0.00 C ATOM 254 O PHE A 14 12.217 0.330 0.994 1.00 0.00 O ATOM 255 CB PHE A 14 9.476 2.228 0.263 1.00 0.00 C ATOM 256 CG PHE A 14 9.939 2.838 1.539 1.00 0.00 C ATOM 257 CD1 PHE A 14 9.115 2.794 2.639 1.00 0.00 C ATOM 258 CD2 PHE A 14 11.169 3.456 1.639 1.00 0.00 C ATOM 259 CE1 PHE A 14 9.505 3.357 3.837 1.00 0.00 C ATOM 260 CE2 PHE A 14 11.574 4.023 2.832 1.00 0.00 C ATOM 261 CZ PHE A 14 10.739 3.975 3.934 1.00 0.00 C ATOM 0 H PHE A 14 8.384 0.305 -0.660 1.00 0.00 H new ATOM 0 HA PHE A 14 11.075 1.388 -0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.478 3.000 -0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.442 1.908 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.151 2.313 2.564 1.00 0.00 H new ATOM 0 HD2 PHE A 14 11.820 3.497 0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 14 8.850 3.315 4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 14 12.539 4.502 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.050 4.419 4.868 1.00 0.00 H new ATOM 271 N ILE A 15 10.210 -0.361 1.715 1.00 0.00 N ATOM 272 CA ILE A 15 10.752 -1.144 2.830 1.00 0.00 C ATOM 273 C ILE A 15 11.473 -2.398 2.342 1.00 0.00 C ATOM 274 O ILE A 15 12.216 -3.029 3.093 1.00 0.00 O ATOM 275 CB ILE A 15 9.655 -1.571 3.830 1.00 0.00 C ATOM 276 CG1 ILE A 15 8.639 -2.497 3.151 1.00 0.00 C ATOM 277 CG2 ILE A 15 8.968 -0.346 4.417 1.00 0.00 C ATOM 278 CD1 ILE A 15 7.539 -2.983 4.069 1.00 0.00 C ATOM 0 H ILE A 15 9.193 -0.378 1.645 1.00 0.00 H new ATOM 0 HA ILE A 15 11.460 -0.487 3.334 1.00 0.00 H new ATOM 0 HB ILE A 15 10.122 -2.123 4.645 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.189 -1.971 2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.165 -3.360 2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.197 -0.663 5.120 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.703 0.269 4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.511 0.234 3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.862 -3.632 3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.976 -3.539 4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.985 -2.128 4.457 1.00 0.00 H new ATOM 290 N SER A 16 11.243 -2.767 1.092 1.00 0.00 N ATOM 291 CA SER A 16 11.856 -3.954 0.524 1.00 0.00 C ATOM 292 C SER A 16 12.212 -3.721 -0.941 1.00 0.00 C ATOM 293 O SER A 16 11.364 -3.989 -1.813 1.00 0.00 O ATOM 294 CB SER A 16 10.908 -5.148 0.667 1.00 0.00 C ATOM 295 OG SER A 16 10.547 -5.343 2.027 1.00 0.00 O ATOM 296 OXT SER A 16 13.338 -3.253 -1.211 1.00 0.00 O ATOM 0 H SER A 16 10.634 -2.259 0.451 1.00 0.00 H new ATOM 0 HA SER A 16 12.776 -4.171 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.013 -4.981 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.387 -6.047 0.280 1.00 0.00 H new ATOM 0 HG SER A 16 9.940 -6.109 2.098 1.00 0.00 H new TER 302 SER A 16