USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 7 HIS : no HE2:sc= -8.05! C(o=-8.1!,f=-9.3!) USER MOD Single : A 1 ILE N :NH3+ 166:sc= -0.207 (180deg=-0.398) USER MOD Single : A 2 ASN : amide:sc= -6.62! C(o=-6.6!,f=-6.6!) 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 HE2:sc= -1.8 K(o=-1.8,f=-0.48) USER MOD Single : A 17 THR OG1 : rot 76:sc= 0.0172 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.841 -10.686 4.003 1.00 0.00 N ATOM 2 CA ILE A 1 -3.224 -10.953 3.644 1.00 0.00 C ATOM 3 C ILE A 1 -3.727 -9.850 2.712 1.00 0.00 C ATOM 4 O ILE A 1 -3.604 -8.666 3.022 1.00 0.00 O ATOM 5 CB ILE A 1 -4.078 -11.134 4.901 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.568 -11.037 4.569 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.667 -10.142 5.990 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.008 -12.197 3.674 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.569 -11.285 4.808 1.00 0.00 H new ATOM 0 H2 ILE A 1 -1.225 -10.896 3.192 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.738 -9.685 4.266 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.301 -11.892 3.096 1.00 0.00 H new ATOM 0 HB ILE A 1 -3.900 -12.135 5.294 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.150 -11.043 5.490 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.772 -10.090 4.069 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.289 -10.292 6.872 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.621 -10.302 6.252 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.797 -9.124 5.623 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.071 -12.103 3.453 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.441 -12.174 2.743 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.826 -13.142 4.187 1.00 0.00 H new ATOM 20 N ASN A 2 -4.284 -10.277 1.588 1.00 0.00 N ATOM 21 CA ASN A 2 -4.806 -9.339 0.608 1.00 0.00 C ATOM 22 C ASN A 2 -3.641 -8.675 -0.128 1.00 0.00 C ATOM 23 O ASN A 2 -2.550 -8.541 0.424 1.00 0.00 O ATOM 24 CB ASN A 2 -5.629 -8.239 1.283 1.00 0.00 C ATOM 25 CG ASN A 2 -7.044 -8.181 0.706 1.00 0.00 C ATOM 26 OD1 ASN A 2 -7.267 -7.767 -0.420 1.00 0.00 O ATOM 27 ND2 ASN A 2 -7.986 -8.618 1.537 1.00 0.00 N ATOM 0 H ASN A 2 -4.385 -11.260 1.334 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.442 -9.892 -0.083 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -5.677 -8.423 2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.137 -7.276 1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.963 -8.620 1.245 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.731 -8.951 2.467 1.00 0.00 H new ATOM 34 N TYR A 3 -3.913 -8.276 -1.362 1.00 0.00 N ATOM 35 CA TYR A 3 -2.900 -7.629 -2.179 1.00 0.00 C ATOM 36 C TYR A 3 -3.165 -6.126 -2.291 1.00 0.00 C ATOM 37 O TYR A 3 -2.302 -5.372 -2.738 1.00 0.00 O ATOM 38 CB TYR A 3 -3.013 -8.259 -3.568 1.00 0.00 C ATOM 39 CG TYR A 3 -1.785 -8.040 -4.453 1.00 0.00 C ATOM 40 CD1 TYR A 3 -1.665 -6.881 -5.193 1.00 0.00 C ATOM 41 CD2 TYR A 3 -0.795 -9.001 -4.511 1.00 0.00 C ATOM 42 CE1 TYR A 3 -0.509 -6.674 -6.025 1.00 0.00 C ATOM 43 CE2 TYR A 3 0.361 -8.794 -5.344 1.00 0.00 C ATOM 44 CZ TYR A 3 0.447 -7.641 -6.060 1.00 0.00 C ATOM 45 OH TYR A 3 1.539 -7.446 -6.847 1.00 0.00 O ATOM 0 H TYR A 3 -4.820 -8.388 -1.816 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.911 -7.760 -1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.182 -9.330 -3.457 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.889 -7.849 -4.071 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.439 -6.129 -5.148 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.888 -9.908 -3.932 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.403 -5.771 -6.608 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.142 -9.538 -5.399 1.00 0.00 H new ATOM 0 HH TYR A 3 2.138 -8.218 -6.772 1.00 0.00 H new ATOM 55 N TRP A 4 -4.361 -5.735 -1.876 1.00 0.00 N ATOM 56 CA TRP A 4 -4.750 -4.336 -1.925 1.00 0.00 C ATOM 57 C TRP A 4 -4.512 -3.732 -0.539 1.00 0.00 C ATOM 58 O TRP A 4 -4.120 -2.571 -0.424 1.00 0.00 O ATOM 59 CB TRP A 4 -6.195 -4.185 -2.403 1.00 0.00 C ATOM 60 CG TRP A 4 -6.389 -4.462 -3.895 1.00 0.00 C ATOM 61 CD1 TRP A 4 -7.236 -5.327 -4.471 1.00 0.00 C ATOM 62 CD2 TRP A 4 -5.683 -3.833 -4.985 1.00 0.00 C ATOM 63 NE1 TRP A 4 -7.128 -5.301 -5.846 1.00 0.00 N ATOM 64 CE2 TRP A 4 -6.154 -4.364 -6.169 1.00 0.00 C ATOM 65 CE3 TRP A 4 -4.680 -2.848 -4.972 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -5.680 -3.972 -7.427 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -4.217 -2.467 -6.237 1.00 0.00 C ATOM 68 CH2 TRP A 4 -4.680 -2.992 -7.438 1.00 0.00 C ATOM 0 H TRP A 4 -5.074 -6.363 -1.504 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.146 -3.792 -2.651 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -6.828 -4.864 -1.832 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.535 -3.173 -2.185 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -7.917 -5.964 -3.927 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.664 -5.866 -6.505 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.297 -2.419 -4.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -6.065 -4.402 -8.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.446 -1.712 -6.283 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.270 -2.646 -8.375 1.00 0.00 H new ATOM 79 N LEU A 5 -4.760 -4.545 0.477 1.00 0.00 N ATOM 80 CA LEU A 5 -4.578 -4.105 1.849 1.00 0.00 C ATOM 81 C LEU A 5 -3.159 -4.448 2.307 1.00 0.00 C ATOM 82 O LEU A 5 -2.923 -4.674 3.492 1.00 0.00 O ATOM 83 CB LEU A 5 -5.671 -4.686 2.748 1.00 0.00 C ATOM 84 CG LEU A 5 -7.112 -4.392 2.327 1.00 0.00 C ATOM 85 CD1 LEU A 5 -7.174 -3.183 1.391 1.00 0.00 C ATOM 86 CD2 LEU A 5 -7.767 -5.629 1.709 1.00 0.00 C ATOM 0 H LEU A 5 -5.086 -5.506 0.377 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.683 -3.022 1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.540 -5.767 2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.524 -4.305 3.758 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.683 -4.138 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.209 -2.996 1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.774 -2.307 1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.583 -3.384 0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.791 -5.392 1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.203 -5.938 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.775 -6.439 2.438 1.00 0.00 H new ATOM 98 N ALA A 6 -2.251 -4.477 1.342 1.00 0.00 N ATOM 99 CA ALA A 6 -0.862 -4.789 1.631 1.00 0.00 C ATOM 100 C ALA A 6 0.043 -3.961 0.716 1.00 0.00 C ATOM 101 O ALA A 6 1.010 -3.356 1.176 1.00 0.00 O ATOM 102 CB ALA A 6 -0.633 -6.293 1.471 1.00 0.00 C ATOM 0 H ALA A 6 -2.451 -4.289 0.359 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.616 -4.529 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.409 -6.527 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.278 -6.835 2.162 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.867 -6.590 0.449 1.00 0.00 H new ATOM 108 N HIS A 7 -0.303 -3.961 -0.563 1.00 0.00 N ATOM 109 CA HIS A 7 0.466 -3.218 -1.546 1.00 0.00 C ATOM 110 C HIS A 7 -0.075 -1.790 -1.649 1.00 0.00 C ATOM 111 O HIS A 7 0.690 -0.843 -1.825 1.00 0.00 O ATOM 112 CB HIS A 7 0.476 -3.946 -2.892 1.00 0.00 C ATOM 113 CG HIS A 7 1.105 -5.318 -2.843 1.00 0.00 C ATOM 114 ND1 HIS A 7 1.423 -6.037 -3.982 1.00 0.00 N ATOM 115 CD2 HIS A 7 1.472 -6.092 -1.783 1.00 0.00 C ATOM 116 CE1 HIS A 7 1.956 -7.192 -3.611 1.00 0.00 C ATOM 117 NE2 HIS A 7 1.986 -7.225 -2.248 1.00 0.00 N ATOM 0 H HIS A 7 -1.106 -4.464 -0.941 1.00 0.00 H new ATOM 0 HA HIS A 7 1.506 -3.154 -1.226 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -0.549 -4.040 -3.250 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.013 -3.337 -3.619 1.00 0.00 H new ATOM 0 HD1 HIS A 7 1.273 -5.730 -4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.363 -5.829 -0.741 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.306 -7.971 -4.272 1.00 0.00 H new ATOM 126 N ALA A 8 -1.391 -1.680 -1.534 1.00 0.00 N ATOM 127 CA ALA A 8 -2.043 -0.385 -1.611 1.00 0.00 C ATOM 128 C ALA A 8 -1.848 0.360 -0.289 1.00 0.00 C ATOM 129 O ALA A 8 -2.146 1.549 -0.192 1.00 0.00 O ATOM 130 CB ALA A 8 -3.520 -0.577 -1.960 1.00 0.00 C ATOM 0 H ALA A 8 -2.023 -2.467 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.598 0.222 -2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.010 0.395 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.604 -1.083 -2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.001 -1.180 -1.190 1.00 0.00 H new ATOM 136 N LYS A 9 -1.349 -0.372 0.697 1.00 0.00 N ATOM 137 CA LYS A 9 -1.111 0.204 2.010 1.00 0.00 C ATOM 138 C LYS A 9 0.374 0.543 2.151 1.00 0.00 C ATOM 139 O LYS A 9 0.726 1.660 2.528 1.00 0.00 O ATOM 140 CB LYS A 9 -1.637 -0.725 3.106 1.00 0.00 C ATOM 141 CG LYS A 9 -2.463 0.052 4.133 1.00 0.00 C ATOM 142 CD LYS A 9 -2.331 -0.569 5.526 1.00 0.00 C ATOM 143 CE LYS A 9 -2.793 0.409 6.608 1.00 0.00 C ATOM 144 NZ LYS A 9 -1.919 0.314 7.799 1.00 0.00 N ATOM 0 H LYS A 9 -1.103 -1.358 0.613 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.664 1.137 2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.249 -1.509 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.801 -1.217 3.603 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.132 1.090 4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.511 0.059 3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.924 -1.482 5.579 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.294 -0.852 5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.777 1.427 6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.824 0.191 6.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.246 0.984 8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.955 -0.653 8.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.941 0.544 7.531 1.00 0.00 H new ATOM 158 N ALA A 10 1.205 -0.442 1.842 1.00 0.00 N ATOM 159 CA ALA A 10 2.644 -0.262 1.931 1.00 0.00 C ATOM 160 C ALA A 10 3.139 0.477 0.685 1.00 0.00 C ATOM 161 O ALA A 10 4.071 1.275 0.762 1.00 0.00 O ATOM 162 CB ALA A 10 3.319 -1.624 2.107 1.00 0.00 C ATOM 0 H ALA A 10 0.909 -1.367 1.530 1.00 0.00 H new ATOM 0 HA ALA A 10 2.902 0.345 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.399 -1.489 2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.955 -2.095 3.020 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.085 -2.259 1.253 1.00 0.00 H new ATOM 168 N GLY A 11 2.491 0.185 -0.433 1.00 0.00 N ATOM 169 CA GLY A 11 2.854 0.811 -1.693 1.00 0.00 C ATOM 170 C GLY A 11 2.189 2.182 -1.835 1.00 0.00 C ATOM 171 O GLY A 11 2.206 2.776 -2.912 1.00 0.00 O ATOM 0 H GLY A 11 1.717 -0.477 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.937 0.920 -1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.554 0.170 -2.522 1.00 0.00 H new ATOM 175 N TYR A 12 1.621 2.645 -0.731 1.00 0.00 N ATOM 176 CA TYR A 12 0.952 3.935 -0.719 1.00 0.00 C ATOM 177 C TYR A 12 1.937 5.060 -0.393 1.00 0.00 C ATOM 178 O TYR A 12 1.533 6.136 0.046 1.00 0.00 O ATOM 179 CB TYR A 12 -0.098 3.856 0.391 1.00 0.00 C ATOM 180 CG TYR A 12 0.427 4.247 1.774 1.00 0.00 C ATOM 181 CD1 TYR A 12 1.733 3.967 2.121 1.00 0.00 C ATOM 182 CD2 TYR A 12 -0.405 4.881 2.674 1.00 0.00 C ATOM 183 CE1 TYR A 12 2.227 4.336 3.422 1.00 0.00 C ATOM 184 CE2 TYR A 12 0.089 5.250 3.975 1.00 0.00 C ATOM 185 CZ TYR A 12 1.381 4.959 4.285 1.00 0.00 C ATOM 186 OH TYR A 12 1.847 5.308 5.514 1.00 0.00 O ATOM 0 H TYR A 12 1.610 2.150 0.161 1.00 0.00 H new ATOM 0 HA TYR A 12 0.514 4.149 -1.694 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.933 4.507 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.488 2.839 0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.384 3.471 1.417 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.427 5.100 2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.247 4.123 3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.552 5.747 4.689 1.00 0.00 H new ATOM 0 HH TYR A 12 1.133 5.746 6.022 1.00 0.00 H new ATOM 196 N ILE A 13 3.210 4.773 -0.620 1.00 0.00 N ATOM 197 CA ILE A 13 4.256 5.747 -0.356 1.00 0.00 C ATOM 198 C ILE A 13 4.661 6.422 -1.668 1.00 0.00 C ATOM 199 O ILE A 13 5.506 7.315 -1.675 1.00 0.00 O ATOM 200 CB ILE A 13 5.423 5.092 0.385 1.00 0.00 C ATOM 201 CG1 ILE A 13 5.854 3.797 -0.306 1.00 0.00 C ATOM 202 CG2 ILE A 13 5.081 4.868 1.860 1.00 0.00 C ATOM 203 CD1 ILE A 13 6.100 4.027 -1.798 1.00 0.00 C ATOM 0 H ILE A 13 3.541 3.880 -0.984 1.00 0.00 H new ATOM 0 HA ILE A 13 3.889 6.531 0.306 1.00 0.00 H new ATOM 0 HB ILE A 13 6.273 5.773 0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.762 3.416 0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.084 3.037 -0.174 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.928 4.401 2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.861 5.826 2.332 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.210 4.217 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.405 3.091 -2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.183 4.385 -2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.887 4.770 -1.927 1.00 0.00 H new ATOM 215 N VAL A 14 4.039 5.968 -2.746 1.00 0.00 N ATOM 216 CA VAL A 14 4.325 6.517 -4.061 1.00 0.00 C ATOM 217 C VAL A 14 3.622 7.868 -4.208 1.00 0.00 C ATOM 218 O VAL A 14 4.010 8.687 -5.040 1.00 0.00 O ATOM 219 CB VAL A 14 3.925 5.514 -5.145 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.134 6.104 -6.541 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.690 4.199 -4.984 1.00 0.00 C ATOM 0 H VAL A 14 3.338 5.227 -2.736 1.00 0.00 H new ATOM 0 HA VAL A 14 5.394 6.692 -4.178 1.00 0.00 H new ATOM 0 HB VAL A 14 2.863 5.299 -5.028 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.842 5.371 -7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.524 7.001 -6.652 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.185 6.361 -6.674 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.387 3.504 -5.767 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.761 4.389 -5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.468 3.766 -4.009 1.00 0.00 H new ATOM 231 N HIS A 15 2.600 8.060 -3.387 1.00 0.00 N ATOM 232 CA HIS A 15 1.839 9.298 -3.416 1.00 0.00 C ATOM 233 C HIS A 15 2.060 10.066 -2.111 1.00 0.00 C ATOM 234 O HIS A 15 1.754 11.254 -2.026 1.00 0.00 O ATOM 235 CB HIS A 15 0.361 9.021 -3.699 1.00 0.00 C ATOM 236 CG HIS A 15 0.054 7.574 -3.998 1.00 0.00 C ATOM 237 ND1 HIS A 15 -0.511 7.159 -5.191 1.00 0.00 N ATOM 238 CD2 HIS A 15 0.239 6.450 -3.248 1.00 0.00 C ATOM 239 CE1 HIS A 15 -0.655 5.842 -5.150 1.00 0.00 C ATOM 240 NE2 HIS A 15 -0.191 5.405 -3.945 1.00 0.00 N ATOM 0 H HIS A 15 2.281 7.379 -2.698 1.00 0.00 H new ATOM 0 HA HIS A 15 2.193 9.928 -4.232 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.229 9.336 -2.838 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.043 9.631 -4.544 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -0.772 7.764 -5.970 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.663 6.416 -2.255 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.067 5.224 -5.934 1.00 0.00 H new ATOM 249 N TRP A 16 2.588 9.355 -1.125 1.00 0.00 N ATOM 250 CA TRP A 16 2.853 9.955 0.171 1.00 0.00 C ATOM 251 C TRP A 16 4.337 10.323 0.228 1.00 0.00 C ATOM 252 O TRP A 16 4.702 11.479 0.017 1.00 0.00 O ATOM 253 CB TRP A 16 2.426 9.020 1.305 1.00 0.00 C ATOM 254 CG TRP A 16 3.430 8.939 2.456 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.057 7.853 2.929 1.00 0.00 C ATOM 256 CD2 TRP A 16 3.901 10.037 3.266 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.894 8.169 3.979 1.00 0.00 N ATOM 258 CE2 TRP A 16 4.796 9.539 4.191 1.00 0.00 C ATOM 259 CE3 TRP A 16 3.581 11.405 3.218 1.00 0.00 C ATOM 260 CZ2 TRP A 16 5.445 10.341 5.138 1.00 0.00 C ATOM 261 CZ3 TRP A 16 4.238 12.193 4.171 1.00 0.00 C ATOM 262 CH2 TRP A 16 5.142 11.707 5.109 1.00 0.00 C ATOM 0 H TRP A 16 2.839 8.369 -1.198 1.00 0.00 H new ATOM 0 HA TRP A 16 2.264 10.863 0.303 1.00 0.00 H new ATOM 0 HB2 TRP A 16 1.466 9.356 1.697 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.273 8.020 0.899 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.924 6.855 2.537 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.477 7.517 4.503 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.884 11.816 2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.142 9.928 5.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.028 13.252 4.178 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.608 12.381 5.812 1.00 0.00 H new ATOM 273 N THR A 17 5.153 9.319 0.514 1.00 0.00 N ATOM 274 CA THR A 17 6.589 9.524 0.600 1.00 0.00 C ATOM 275 C THR A 17 7.276 8.262 1.127 1.00 0.00 C ATOM 276 O THR A 17 6.638 7.421 1.758 1.00 0.00 O ATOM 277 CB THR A 17 6.839 10.759 1.467 1.00 0.00 C ATOM 278 OG1 THR A 17 7.570 11.638 0.616 1.00 0.00 O ATOM 279 CG2 THR A 17 7.800 10.478 2.625 1.00 0.00 C ATOM 0 H THR A 17 4.847 8.362 0.689 1.00 0.00 H new ATOM 0 HA THR A 17 7.023 9.707 -0.383 1.00 0.00 H new ATOM 0 HB THR A 17 5.890 11.122 1.863 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.961 12.042 -0.038 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.943 11.388 3.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.383 9.699 3.263 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.760 10.147 2.229 1.00 0.00 H new ATOM 287 N ALA A 18 8.568 8.171 0.850 1.00 0.00 N ATOM 288 CA ALA A 18 9.349 7.027 1.288 1.00 0.00 C ATOM 289 C ALA A 18 10.833 7.299 1.032 1.00 0.00 C ATOM 290 O ALA A 18 11.600 6.375 0.765 1.00 0.00 O ATOM 291 CB ALA A 18 8.855 5.768 0.573 1.00 0.00 C ATOM 0 H ALA A 18 9.094 8.871 0.327 1.00 0.00 H new ATOM 0 HA ALA A 18 9.224 6.864 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.441 4.910 0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.804 5.603 0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.967 5.893 -0.504 1.00 0.00 H new TER 297 ALA A 18