USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 134 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 2 ASN : amide:sc= -0.767 K(o=-0.77,f=-0.013) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.56! C(o=-4.6!,f=-2.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -4.59! C(o=-4.6!,f=-3.5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 2.183 -4.468 6.255 1.00 0.00 N ATOM 21 CA ASN A 2 1.416 -4.827 5.074 1.00 0.00 C ATOM 22 C ASN A 2 0.358 -3.753 4.812 1.00 0.00 C ATOM 23 O ASN A 2 -0.839 -4.017 4.916 1.00 0.00 O ATOM 24 CB ASN A 2 0.696 -6.162 5.271 1.00 0.00 C ATOM 25 CG ASN A 2 0.508 -6.886 3.936 1.00 0.00 C ATOM 26 OD1 ASN A 2 0.964 -7.999 3.734 1.00 0.00 O ATOM 27 ND2 ASN A 2 -0.187 -6.193 3.038 1.00 0.00 N ATOM 0 HA ASN A 2 2.107 -4.910 4.235 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.269 -6.791 5.952 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.275 -5.990 5.736 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.366 -6.589 2.115 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.541 -5.265 3.272 1.00 0.00 H new ATOM 34 N TYR A 3 0.838 -2.564 4.478 1.00 0.00 N ATOM 35 CA TYR A 3 -0.052 -1.449 4.200 1.00 0.00 C ATOM 36 C TYR A 3 -0.232 -1.254 2.693 1.00 0.00 C ATOM 37 O TYR A 3 0.252 -0.274 2.129 1.00 0.00 O ATOM 38 CB TYR A 3 0.630 -0.211 4.785 1.00 0.00 C ATOM 39 CG TYR A 3 1.092 -0.380 6.234 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.180 -0.286 7.265 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.421 -0.629 6.509 1.00 0.00 C ATOM 42 CE1 TYR A 3 0.615 -0.445 8.628 1.00 0.00 C ATOM 43 CE2 TYR A 3 2.857 -0.789 7.873 1.00 0.00 C ATOM 44 CZ TYR A 3 1.932 -0.689 8.865 1.00 0.00 C ATOM 45 OH TYR A 3 2.343 -0.840 10.153 1.00 0.00 O ATOM 0 H TYR A 3 1.831 -2.348 4.394 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.037 -1.627 4.631 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.492 0.042 4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.060 0.631 4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.861 -0.093 7.049 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.135 -0.704 5.702 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.089 -0.372 9.444 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.894 -0.984 8.102 1.00 0.00 H new ATOM 0 HH TYR A 3 3.308 -1.010 10.171 1.00 0.00 H new ATOM 55 N TRP A 4 -0.929 -2.202 2.085 1.00 0.00 N ATOM 56 CA TRP A 4 -1.179 -2.146 0.655 1.00 0.00 C ATOM 57 C TRP A 4 -2.167 -1.007 0.392 1.00 0.00 C ATOM 58 O TRP A 4 -1.760 0.120 0.114 1.00 0.00 O ATOM 59 CB TRP A 4 -1.671 -3.497 0.131 1.00 0.00 C ATOM 60 CG TRP A 4 -0.677 -4.206 -0.791 1.00 0.00 C ATOM 61 CD1 TRP A 4 0.305 -3.661 -1.520 1.00 0.00 C ATOM 62 CD2 TRP A 4 -0.609 -5.624 -1.053 1.00 0.00 C ATOM 63 NE1 TRP A 4 0.999 -4.619 -2.231 1.00 0.00 N ATOM 64 CE2 TRP A 4 0.425 -5.850 -1.938 1.00 0.00 C ATOM 65 CE3 TRP A 4 -1.396 -6.679 -0.559 1.00 0.00 C ATOM 66 CZ2 TRP A 4 0.768 -7.124 -2.406 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -1.040 -7.946 -1.037 1.00 0.00 C ATOM 68 CH2 TRP A 4 -0.002 -8.191 -1.928 1.00 0.00 C ATOM 0 H TRP A 4 -1.329 -3.013 2.556 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.258 -1.941 0.110 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.891 -4.146 0.979 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.607 -3.347 -0.407 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.526 -2.604 -1.548 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.788 -4.454 -2.856 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.210 -6.525 0.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.583 -7.276 -3.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.613 -8.793 -0.689 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.210 -9.200 -2.250 1.00 0.00 H new ATOM 79 N LEU A 5 -3.445 -1.341 0.488 1.00 0.00 N ATOM 80 CA LEU A 5 -4.494 -0.361 0.264 1.00 0.00 C ATOM 81 C LEU A 5 -4.485 0.062 -1.206 1.00 0.00 C ATOM 82 O LEU A 5 -5.183 0.999 -1.591 1.00 0.00 O ATOM 83 CB LEU A 5 -4.352 0.808 1.241 1.00 0.00 C ATOM 84 CG LEU A 5 -5.101 2.089 0.867 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.323 2.895 -0.175 1.00 0.00 C ATOM 86 CD2 LEU A 5 -6.525 1.776 0.403 1.00 0.00 C ATOM 0 H LEU A 5 -3.778 -2.277 0.718 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.472 -0.797 0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.699 0.481 2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.293 1.046 1.341 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.182 2.710 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.877 3.800 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.348 3.166 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.189 2.294 -1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.035 2.704 0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.488 1.125 -0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.067 1.276 1.205 1.00 0.00 H new ATOM 98 N ALA A 6 -3.687 -0.650 -1.989 1.00 0.00 N ATOM 99 CA ALA A 6 -3.578 -0.360 -3.408 1.00 0.00 C ATOM 100 C ALA A 6 -4.960 -0.003 -3.959 1.00 0.00 C ATOM 101 O ALA A 6 -5.810 -0.876 -4.126 1.00 0.00 O ATOM 102 CB ALA A 6 -2.954 -1.558 -4.128 1.00 0.00 C ATOM 0 H ALA A 6 -3.110 -1.427 -1.667 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.925 0.497 -3.576 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.872 -1.340 -5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.962 -1.751 -3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.583 -2.437 -3.985 1.00 0.00 H new ATOM 108 N HIS A 7 -5.141 1.282 -4.227 1.00 0.00 N ATOM 109 CA HIS A 7 -6.406 1.765 -4.756 1.00 0.00 C ATOM 110 C HIS A 7 -6.167 3.032 -5.578 1.00 0.00 C ATOM 111 O HIS A 7 -6.460 3.066 -6.772 1.00 0.00 O ATOM 112 CB HIS A 7 -7.422 1.970 -3.631 1.00 0.00 C ATOM 113 CG HIS A 7 -7.786 3.416 -3.388 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.877 4.024 -3.983 1.00 0.00 N ATOM 115 CD2 HIS A 7 -7.193 4.365 -2.609 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.928 5.283 -3.575 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.883 5.493 -2.724 1.00 0.00 N ATOM 0 H HIS A 7 -4.433 2.003 -4.088 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.836 1.017 -5.422 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.328 1.413 -3.868 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -7.019 1.548 -2.710 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -9.531 3.578 -4.627 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.311 4.223 -2.001 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.667 6.015 -3.865 1.00 0.00 H new ATOM 126 N ALA A 8 -5.637 4.044 -4.907 1.00 0.00 N ATOM 127 CA ALA A 8 -5.356 5.311 -5.560 1.00 0.00 C ATOM 128 C ALA A 8 -4.680 6.255 -4.564 1.00 0.00 C ATOM 129 O ALA A 8 -3.479 6.147 -4.319 1.00 0.00 O ATOM 130 CB ALA A 8 -6.653 5.893 -6.126 1.00 0.00 C ATOM 0 H ALA A 8 -5.395 4.012 -3.917 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.671 5.168 -6.396 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.442 6.844 -6.616 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.078 5.198 -6.850 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.364 6.053 -5.316 1.00 0.00 H new ATOM 136 N LYS A 9 -5.479 7.159 -4.017 1.00 0.00 N ATOM 137 CA LYS A 9 -4.973 8.121 -3.054 1.00 0.00 C ATOM 138 C LYS A 9 -3.531 8.486 -3.414 1.00 0.00 C ATOM 139 O LYS A 9 -2.638 8.404 -2.572 1.00 0.00 O ATOM 140 CB LYS A 9 -5.134 7.588 -1.629 1.00 0.00 C ATOM 141 CG LYS A 9 -4.776 8.660 -0.598 1.00 0.00 C ATOM 142 CD LYS A 9 -5.855 9.743 -0.536 1.00 0.00 C ATOM 143 CE LYS A 9 -7.164 9.182 0.021 1.00 0.00 C ATOM 144 NZ LYS A 9 -8.150 10.268 0.222 1.00 0.00 N ATOM 0 H LYS A 9 -6.474 7.245 -4.223 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.555 9.042 -3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.161 7.259 -1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.495 6.716 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.660 8.201 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.817 9.111 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.513 10.567 0.090 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.025 10.150 -1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.569 8.438 -0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.976 8.674 0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.033 9.870 0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.768 10.964 0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.343 10.735 -0.687 1.00 0.00 H new ATOM 158 N ALA A 10 -3.350 8.882 -4.665 1.00 0.00 N ATOM 159 CA ALA A 10 -2.032 9.260 -5.147 1.00 0.00 C ATOM 160 C ALA A 10 -1.169 8.006 -5.296 1.00 0.00 C ATOM 161 O ALA A 10 -0.106 7.904 -4.686 1.00 0.00 O ATOM 162 CB ALA A 10 -1.414 10.284 -4.192 1.00 0.00 C ATOM 0 H ALA A 10 -4.094 8.949 -5.360 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.102 9.730 -6.128 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.425 10.568 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.050 11.168 -4.144 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.325 9.847 -3.197 1.00 0.00 H new ATOM 168 N GLY A 11 -1.659 7.083 -6.110 1.00 0.00 N ATOM 169 CA GLY A 11 -0.945 5.839 -6.347 1.00 0.00 C ATOM 170 C GLY A 11 -0.397 5.264 -5.040 1.00 0.00 C ATOM 171 O GLY A 11 0.752 4.828 -4.982 1.00 0.00 O ATOM 0 H GLY A 11 -2.541 7.171 -6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.613 5.116 -6.815 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.125 6.013 -7.044 1.00 0.00 H new ATOM 175 N TYR A 12 -1.245 5.281 -4.022 1.00 0.00 N ATOM 176 CA TYR A 12 -0.861 4.766 -2.719 1.00 0.00 C ATOM 177 C TYR A 12 -0.376 3.318 -2.822 1.00 0.00 C ATOM 178 O TYR A 12 0.304 2.822 -1.925 1.00 0.00 O ATOM 179 CB TYR A 12 -2.125 4.807 -1.859 1.00 0.00 C ATOM 180 CG TYR A 12 -1.860 4.694 -0.356 1.00 0.00 C ATOM 181 CD1 TYR A 12 -1.525 3.474 0.195 1.00 0.00 C ATOM 182 CD2 TYR A 12 -1.956 5.811 0.448 1.00 0.00 C ATOM 183 CE1 TYR A 12 -1.275 3.367 1.609 1.00 0.00 C ATOM 184 CE2 TYR A 12 -1.707 5.704 1.862 1.00 0.00 C ATOM 185 CZ TYR A 12 -1.378 4.488 2.373 1.00 0.00 C ATOM 186 OH TYR A 12 -1.143 4.387 3.709 1.00 0.00 O ATOM 0 H TYR A 12 -2.197 5.644 -4.073 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.049 5.359 -2.297 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.655 5.739 -2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.785 3.995 -2.163 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.450 2.599 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.218 6.766 0.017 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.012 2.418 2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.780 6.571 2.502 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.252 5.266 4.128 1.00 0.00 H new ATOM 196 N ILE A 13 -0.744 2.682 -3.924 1.00 0.00 N ATOM 197 CA ILE A 13 -0.356 1.301 -4.157 1.00 0.00 C ATOM 198 C ILE A 13 1.153 1.158 -3.944 1.00 0.00 C ATOM 199 O ILE A 13 1.936 1.945 -4.474 1.00 0.00 O ATOM 200 CB ILE A 13 -0.829 0.836 -5.535 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.118 -0.452 -5.953 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.663 1.946 -6.575 1.00 0.00 C ATOM 203 CD1 ILE A 13 1.317 -0.166 -6.401 1.00 0.00 C ATOM 0 H ILE A 13 -1.307 3.098 -4.666 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.845 0.642 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.893 0.610 -5.472 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.109 -1.154 -5.119 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -0.668 -0.928 -6.765 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.007 1.589 -7.546 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.252 2.814 -6.278 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.388 2.227 -6.643 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.800 -1.099 -6.693 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.304 0.517 -7.250 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.871 0.288 -5.579 1.00 0.00 H new ATOM 215 N VAL A 14 1.515 0.148 -3.166 1.00 0.00 N ATOM 216 CA VAL A 14 2.915 -0.108 -2.877 1.00 0.00 C ATOM 217 C VAL A 14 3.234 -1.574 -3.180 1.00 0.00 C ATOM 218 O VAL A 14 2.565 -2.202 -3.998 1.00 0.00 O ATOM 219 CB VAL A 14 3.232 0.286 -1.433 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.918 -0.860 -0.470 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.688 0.736 -1.294 1.00 0.00 C ATOM 0 H VAL A 14 0.863 -0.502 -2.727 1.00 0.00 H new ATOM 0 HA VAL A 14 3.554 0.503 -3.514 1.00 0.00 H new ATOM 0 HB VAL A 14 2.594 1.129 -1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.152 -0.553 0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.860 -1.113 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.517 -1.731 -0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.887 1.010 -0.258 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.350 -0.079 -1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.866 1.597 -1.938 1.00 0.00 H new ATOM 231 N HIS A 15 4.257 -2.076 -2.503 1.00 0.00 N ATOM 232 CA HIS A 15 4.672 -3.456 -2.689 1.00 0.00 C ATOM 233 C HIS A 15 5.584 -3.877 -1.535 1.00 0.00 C ATOM 234 O HIS A 15 6.714 -4.309 -1.758 1.00 0.00 O ATOM 235 CB HIS A 15 5.324 -3.646 -4.060 1.00 0.00 C ATOM 236 CG HIS A 15 4.345 -3.654 -5.210 1.00 0.00 C ATOM 237 ND1 HIS A 15 4.567 -2.961 -6.387 1.00 0.00 N ATOM 238 CD2 HIS A 15 3.140 -4.277 -5.350 1.00 0.00 C ATOM 239 CE1 HIS A 15 3.534 -3.164 -7.193 1.00 0.00 C ATOM 240 NE2 HIS A 15 2.651 -3.980 -6.548 1.00 0.00 N ATOM 0 H HIS A 15 4.810 -1.552 -1.825 1.00 0.00 H new ATOM 0 HA HIS A 15 3.799 -4.108 -2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.050 -2.848 -4.220 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.877 -4.585 -4.061 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.664 -4.905 -4.612 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.413 -2.755 -8.185 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.761 -4.308 -6.924 1.00 0.00 H new ATOM 249 N TRP A 16 5.059 -3.737 -0.327 1.00 0.00 N ATOM 250 CA TRP A 16 5.812 -4.098 0.862 1.00 0.00 C ATOM 251 C TRP A 16 5.879 -5.625 0.934 1.00 0.00 C ATOM 252 O TRP A 16 5.677 -6.307 -0.069 1.00 0.00 O ATOM 253 CB TRP A 16 5.197 -3.467 2.113 1.00 0.00 C ATOM 254 CG TRP A 16 4.950 -1.962 1.993 1.00 0.00 C ATOM 255 CD1 TRP A 16 3.805 -1.295 2.193 1.00 0.00 C ATOM 256 CD2 TRP A 16 5.922 -0.957 1.637 1.00 0.00 C ATOM 257 NE1 TRP A 16 3.967 0.060 1.991 1.00 0.00 N ATOM 258 CE2 TRP A 16 5.296 0.273 1.642 1.00 0.00 C ATOM 259 CE3 TRP A 16 7.286 -1.082 1.319 1.00 0.00 C ATOM 260 CZ2 TRP A 16 5.954 1.470 1.339 1.00 0.00 C ATOM 261 CZ3 TRP A 16 7.930 0.124 1.019 1.00 0.00 C ATOM 262 CH2 TRP A 16 7.314 1.369 1.020 1.00 0.00 C ATOM 0 H TRP A 16 4.121 -3.379 -0.146 1.00 0.00 H new ATOM 0 HA TRP A 16 6.828 -3.707 0.808 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.252 -3.964 2.331 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.856 -3.650 2.962 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.872 -1.760 2.477 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.245 0.774 2.081 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.797 -2.034 1.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.441 2.420 1.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.980 0.084 0.769 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.881 2.255 0.776 1.00 0.00 H new ATOM 273 N THR A 17 6.163 -6.117 2.131 1.00 0.00 N ATOM 274 CA THR A 17 6.259 -7.551 2.347 1.00 0.00 C ATOM 275 C THR A 17 6.811 -7.844 3.744 1.00 0.00 C ATOM 276 O THR A 17 7.819 -7.267 4.150 1.00 0.00 O ATOM 277 CB THR A 17 7.108 -8.143 1.221 1.00 0.00 C ATOM 278 OG1 THR A 17 7.681 -9.314 1.797 1.00 0.00 O ATOM 279 CG2 THR A 17 8.315 -7.268 0.876 1.00 0.00 C ATOM 0 H THR A 17 6.330 -5.548 2.961 1.00 0.00 H new ATOM 0 HA THR A 17 5.277 -8.023 2.315 1.00 0.00 H new ATOM 0 HB THR A 17 6.491 -8.276 0.333 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.247 -9.762 1.134 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.884 -7.734 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.972 -6.284 0.556 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.951 -7.162 1.755 1.00 0.00 H new ATOM 287 N ALA A 18 6.128 -8.740 4.440 1.00 0.00 N ATOM 288 CA ALA A 18 6.537 -9.117 5.782 1.00 0.00 C ATOM 289 C ALA A 18 7.948 -9.707 5.733 1.00 0.00 C ATOM 290 O ALA A 18 8.732 -9.530 6.664 1.00 0.00 O ATOM 291 CB ALA A 18 5.518 -10.093 6.372 1.00 0.00 C ATOM 0 H ALA A 18 5.293 -9.217 4.099 1.00 0.00 H new ATOM 0 HA ALA A 18 6.566 -8.244 6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.825 -10.375 7.379 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.539 -9.616 6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.463 -10.984 5.746 1.00 0.00 H new