USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0389 X(o=-0.039,f=-0.015) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.26 K(o=-2.3,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.534 -12.404 -4.322 1.00 0.00 N ATOM 2 CA HIS A 1 -6.787 -13.021 -5.449 1.00 0.00 C ATOM 3 C HIS A 1 -5.292 -13.221 -5.108 1.00 0.00 C ATOM 4 O HIS A 1 -4.828 -14.347 -4.946 1.00 0.00 O ATOM 5 CB HIS A 1 -6.988 -12.185 -6.724 1.00 0.00 C ATOM 6 CG HIS A 1 -6.243 -12.695 -7.985 1.00 0.00 C ATOM 7 ND1 HIS A 1 -5.660 -11.930 -8.885 1.00 0.00 N ATOM 8 CD2 HIS A 1 -6.105 -13.962 -8.367 1.00 0.00 C ATOM 9 CE1 HIS A 1 -5.138 -12.715 -9.835 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.414 -13.967 -9.506 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.532 -12.287 -4.590 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.470 -13.019 -3.485 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.123 -11.474 -4.101 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.188 -14.018 -5.629 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.054 -12.144 -6.946 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -6.665 -11.164 -6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -6.485 -14.830 -7.848 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -4.593 -12.388 -10.708 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.143 -14.796 -10.035 1.00 0.00 H new ATOM 19 N GLY A 2 -4.580 -12.091 -4.987 1.00 0.00 N ATOM 20 CA GLY A 2 -3.150 -12.067 -4.619 1.00 0.00 C ATOM 21 C GLY A 2 -2.625 -10.630 -4.583 1.00 0.00 C ATOM 22 O GLY A 2 -2.771 -9.921 -3.589 1.00 0.00 O ATOM 0 H GLY A 2 -4.977 -11.164 -5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.012 -12.534 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.575 -12.652 -5.337 1.00 0.00 H new ATOM 26 N LEU A 3 -2.265 -10.154 -5.772 1.00 0.00 N ATOM 27 CA LEU A 3 -1.783 -8.770 -5.978 1.00 0.00 C ATOM 28 C LEU A 3 -2.836 -7.680 -5.707 1.00 0.00 C ATOM 29 O LEU A 3 -2.553 -6.692 -5.035 1.00 0.00 O ATOM 30 CB LEU A 3 -1.165 -8.567 -7.368 1.00 0.00 C ATOM 31 CG LEU A 3 -2.170 -8.605 -8.526 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.649 -7.737 -9.671 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.399 -10.034 -9.022 1.00 0.00 C ATOM 0 H LEU A 3 -2.295 -10.709 -6.627 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.007 -8.649 -5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.648 -7.608 -7.385 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.412 -9.338 -7.532 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.124 -8.220 -8.167 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.359 -7.760 -10.497 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.529 -6.711 -9.324 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.686 -8.120 -10.009 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.116 -10.024 -9.843 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.455 -10.454 -9.370 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.789 -10.644 -8.207 1.00 0.00 H new ATOM 45 N ALA A 4 -4.082 -7.978 -6.078 1.00 0.00 N ATOM 46 CA ALA A 4 -5.252 -7.116 -5.801 1.00 0.00 C ATOM 47 C ALA A 4 -5.427 -6.814 -4.298 1.00 0.00 C ATOM 48 O ALA A 4 -5.885 -5.739 -3.930 1.00 0.00 O ATOM 49 CB ALA A 4 -6.511 -7.781 -6.362 1.00 0.00 C ATOM 0 H ALA A 4 -4.319 -8.831 -6.585 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.083 -6.157 -6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.376 -7.150 -6.161 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.403 -7.916 -7.438 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.652 -8.752 -5.887 1.00 0.00 H new ATOM 55 N SER A 5 -4.877 -7.713 -3.480 1.00 0.00 N ATOM 56 CA SER A 5 -4.855 -7.615 -2.010 1.00 0.00 C ATOM 57 C SER A 5 -3.485 -7.144 -1.481 1.00 0.00 C ATOM 58 O SER A 5 -3.419 -6.418 -0.493 1.00 0.00 O ATOM 59 CB SER A 5 -5.204 -8.978 -1.409 1.00 0.00 C ATOM 60 OG SER A 5 -5.944 -8.765 -0.209 1.00 0.00 O ATOM 0 H SER A 5 -4.420 -8.556 -3.827 1.00 0.00 H new ATOM 0 HA SER A 5 -5.592 -6.870 -1.711 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.789 -9.566 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.296 -9.544 -1.199 1.00 0.00 H new ATOM 0 HG SER A 5 -6.178 -9.630 0.189 1.00 0.00 H new ATOM 66 N THR A 6 -2.398 -7.477 -2.188 1.00 0.00 N ATOM 67 CA THR A 6 -1.036 -6.953 -1.910 1.00 0.00 C ATOM 68 C THR A 6 -0.973 -5.408 -1.913 1.00 0.00 C ATOM 69 O THR A 6 -0.243 -4.788 -1.139 1.00 0.00 O ATOM 70 CB THR A 6 0.017 -7.601 -2.842 1.00 0.00 C ATOM 71 OG1 THR A 6 1.191 -7.827 -2.068 1.00 0.00 O ATOM 72 CG2 THR A 6 0.422 -6.825 -4.105 1.00 0.00 C ATOM 0 H THR A 6 -2.429 -8.122 -2.977 1.00 0.00 H new ATOM 0 HA THR A 6 -0.784 -7.247 -0.891 1.00 0.00 H new ATOM 0 HB THR A 6 -0.463 -8.502 -3.223 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.879 -8.240 -2.630 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.165 -7.397 -4.661 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.456 -6.665 -4.731 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.845 -5.862 -3.820 1.00 0.00 H new ATOM 80 N LEU A 7 -1.858 -4.817 -2.713 1.00 0.00 N ATOM 81 CA LEU A 7 -2.049 -3.358 -2.807 1.00 0.00 C ATOM 82 C LEU A 7 -3.131 -2.818 -1.850 1.00 0.00 C ATOM 83 O LEU A 7 -3.396 -1.626 -1.844 1.00 0.00 O ATOM 84 CB LEU A 7 -2.407 -3.010 -4.252 1.00 0.00 C ATOM 85 CG LEU A 7 -1.209 -3.164 -5.195 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.703 -3.525 -6.595 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.405 -1.862 -5.250 1.00 0.00 C ATOM 0 H LEU A 7 -2.478 -5.343 -3.329 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.116 -2.882 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.219 -3.655 -4.589 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.774 -1.985 -4.297 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.564 -3.959 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.850 -3.634 -7.265 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.256 -4.464 -6.555 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.356 -2.735 -6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.443 -1.986 -5.924 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.042 -1.056 -5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.042 -1.616 -4.252 1.00 0.00 H new ATOM 99 N THR A 8 -3.601 -3.674 -0.951 1.00 0.00 N ATOM 100 CA THR A 8 -4.587 -3.333 0.102 1.00 0.00 C ATOM 101 C THR A 8 -3.902 -3.274 1.488 1.00 0.00 C ATOM 102 O THR A 8 -4.450 -2.727 2.440 1.00 0.00 O ATOM 103 CB THR A 8 -5.740 -4.357 0.051 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.225 -4.412 -1.295 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.912 -4.029 0.981 1.00 0.00 C ATOM 0 H THR A 8 -3.309 -4.651 -0.922 1.00 0.00 H new ATOM 0 HA THR A 8 -5.005 -2.342 -0.075 1.00 0.00 H new ATOM 0 HB THR A 8 -5.335 -5.310 0.391 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.959 -5.059 -1.352 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.679 -4.797 0.885 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.560 -3.995 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.332 -3.061 0.709 1.00 0.00 H new ATOM 113 N ARG A 9 -2.666 -3.772 1.552 1.00 0.00 N ATOM 114 CA ARG A 9 -1.825 -3.741 2.771 1.00 0.00 C ATOM 115 C ARG A 9 -0.682 -2.724 2.672 1.00 0.00 C ATOM 116 O ARG A 9 -0.598 -1.812 3.490 1.00 0.00 O ATOM 117 CB ARG A 9 -1.248 -5.126 3.065 1.00 0.00 C ATOM 118 CG ARG A 9 -2.355 -6.131 3.391 1.00 0.00 C ATOM 119 CD ARG A 9 -2.233 -7.372 2.507 1.00 0.00 C ATOM 120 NE ARG A 9 -1.062 -8.175 2.904 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.548 -9.198 2.222 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.998 -9.536 1.023 1.00 0.00 N ATOM 123 NH2 ARG A 9 0.479 -9.873 2.720 1.00 0.00 N ATOM 0 H ARG A 9 -2.207 -4.215 0.756 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.477 -3.432 3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.679 -5.475 2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.553 -5.063 3.902 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.295 -6.418 4.441 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.330 -5.667 3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.138 -7.974 2.588 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.140 -7.074 1.463 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.604 -7.925 3.780 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.759 -9.008 0.596 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.583 -10.325 0.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.873 -9.609 3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.875 -10.656 2.200 1.00 0.00 H new ATOM 137 N TRP A 10 0.110 -2.793 1.601 1.00 0.00 N ATOM 138 CA TRP A 10 1.158 -1.781 1.337 1.00 0.00 C ATOM 139 C TRP A 10 0.584 -0.355 1.178 1.00 0.00 C ATOM 140 O TRP A 10 1.180 0.613 1.656 1.00 0.00 O ATOM 141 CB TRP A 10 2.032 -2.268 0.173 1.00 0.00 C ATOM 142 CG TRP A 10 2.339 -1.204 -0.888 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.686 -1.072 -2.036 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.256 -0.173 -0.798 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.148 -0.004 -2.680 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.103 0.573 -1.961 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.194 0.195 0.159 1.00 0.00 C ATOM 148 CZ2 TRP A 10 3.903 1.690 -2.176 1.00 0.00 C ATOM 149 CZ3 TRP A 10 4.971 1.332 -0.048 1.00 0.00 C ATOM 150 CH2 TRP A 10 4.831 2.069 -1.211 1.00 0.00 C ATOM 0 H TRP A 10 0.054 -3.532 0.900 1.00 0.00 H new ATOM 0 HA TRP A 10 1.807 -1.682 2.207 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.973 -2.642 0.575 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.535 -3.109 -0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.904 -1.727 -2.391 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.818 0.322 -3.589 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.319 -0.395 1.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.804 2.261 -3.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.685 1.640 0.701 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.445 2.943 -1.370 1.00 0.00 H new ATOM 161 N ALA A 11 -0.662 -0.286 0.701 1.00 0.00 N ATOM 162 CA ALA A 11 -1.437 0.972 0.610 1.00 0.00 C ATOM 163 C ALA A 11 -1.931 1.521 1.963 1.00 0.00 C ATOM 164 O ALA A 11 -2.556 2.577 2.028 1.00 0.00 O ATOM 165 CB ALA A 11 -2.628 0.788 -0.328 1.00 0.00 C ATOM 0 H ALA A 11 -1.172 -1.102 0.363 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.741 1.713 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.191 1.719 -0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.270 0.516 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.274 -0.003 0.054 1.00 0.00 H new ATOM 171 N HIS A 12 -1.575 0.820 3.036 1.00 0.00 N ATOM 172 CA HIS A 12 -1.818 1.209 4.438 1.00 0.00 C ATOM 173 C HIS A 12 -0.517 1.664 5.140 1.00 0.00 C ATOM 174 O HIS A 12 -0.569 2.312 6.181 1.00 0.00 O ATOM 175 CB HIS A 12 -2.504 0.011 5.112 1.00 0.00 C ATOM 176 CG HIS A 12 -2.451 -0.006 6.655 1.00 0.00 C ATOM 177 ND1 HIS A 12 -3.274 0.612 7.469 1.00 0.00 N ATOM 178 CD2 HIS A 12 -1.493 -0.587 7.368 1.00 0.00 C ATOM 179 CE1 HIS A 12 -2.811 0.444 8.716 1.00 0.00 C ATOM 180 NE2 HIS A 12 -1.717 -0.303 8.649 1.00 0.00 N ATOM 0 H HIS A 12 -1.089 -0.073 2.958 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.469 2.081 4.505 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.549 -0.008 4.802 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.044 -0.905 4.740 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.680 -1.182 6.979 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.251 0.846 9.616 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.148 -0.606 9.439 1.00 0.00 H new ATOM 189 N TYR A 13 0.620 1.403 4.497 1.00 0.00 N ATOM 190 CA TYR A 13 1.968 1.736 4.999 1.00 0.00 C ATOM 191 C TYR A 13 2.433 3.116 4.517 1.00 0.00 C ATOM 192 O TYR A 13 2.336 4.118 5.227 1.00 0.00 O ATOM 193 CB TYR A 13 2.945 0.653 4.537 1.00 0.00 C ATOM 194 CG TYR A 13 3.079 -0.444 5.581 1.00 0.00 C ATOM 195 CD1 TYR A 13 2.224 -1.536 5.569 1.00 0.00 C ATOM 196 CD2 TYR A 13 4.119 -0.361 6.493 1.00 0.00 C ATOM 197 CE1 TYR A 13 2.421 -2.567 6.475 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.319 -1.389 7.399 1.00 0.00 C ATOM 199 CZ TYR A 13 3.463 -2.484 7.393 1.00 0.00 C ATOM 200 OH TYR A 13 3.657 -3.481 8.291 1.00 0.00 O ATOM 0 H TYR A 13 0.638 0.942 3.587 1.00 0.00 H new ATOM 0 HA TYR A 13 1.935 1.774 6.088 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.599 0.224 3.596 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.921 1.098 4.345 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.411 -1.583 4.859 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.770 0.501 6.497 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.770 -3.429 6.468 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.135 -1.340 8.105 1.00 0.00 H new ATOM 0 HH TYR A 13 4.427 -3.266 8.857 1.00 0.00 H new ATOM 210 N ASN A 14 2.764 3.162 3.228 1.00 0.00 N ATOM 211 CA ASN A 14 3.159 4.402 2.539 1.00 0.00 C ATOM 212 C ASN A 14 2.037 5.452 2.512 1.00 0.00 C ATOM 213 O ASN A 14 2.313 6.630 2.344 1.00 0.00 O ATOM 214 CB ASN A 14 3.615 4.082 1.122 1.00 0.00 C ATOM 215 CG ASN A 14 4.119 5.330 0.397 1.00 0.00 C ATOM 216 OD1 ASN A 14 4.696 6.232 0.988 1.00 0.00 O ATOM 217 ND2 ASN A 14 3.916 5.364 -0.895 1.00 0.00 N ATOM 0 H ASN A 14 2.768 2.340 2.624 1.00 0.00 H new ATOM 0 HA ASN A 14 3.983 4.837 3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.408 3.335 1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.788 3.645 0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.243 6.161 -1.442 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.431 4.594 -1.355 1.00 0.00 H new ATOM 224 N ALA A 15 0.816 5.040 2.846 1.00 0.00 N ATOM 225 CA ALA A 15 -0.324 5.958 3.043 1.00 0.00 C ATOM 226 C ALA A 15 0.018 7.129 3.990 1.00 0.00 C ATOM 227 O ALA A 15 -0.459 8.244 3.798 1.00 0.00 O ATOM 228 CB ALA A 15 -1.503 5.163 3.603 1.00 0.00 C ATOM 0 H ALA A 15 0.580 4.058 2.990 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.577 6.396 2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.352 5.829 3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.778 4.377 2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.220 4.715 4.556 1.00 0.00 H new ATOM 234 N LEU A 16 0.977 6.881 4.885 1.00 0.00 N ATOM 235 CA LEU A 16 1.513 7.882 5.828 1.00 0.00 C ATOM 236 C LEU A 16 2.912 8.395 5.433 1.00 0.00 C ATOM 237 O LEU A 16 3.231 9.559 5.660 1.00 0.00 O ATOM 238 CB LEU A 16 1.541 7.276 7.238 1.00 0.00 C ATOM 239 CG LEU A 16 0.171 6.756 7.701 1.00 0.00 C ATOM 240 CD1 LEU A 16 0.328 6.003 9.021 1.00 0.00 C ATOM 241 CD2 LEU A 16 -0.857 7.882 7.855 1.00 0.00 C ATOM 0 H LEU A 16 1.415 5.965 4.981 1.00 0.00 H new ATOM 0 HA LEU A 16 0.854 8.750 5.801 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.260 6.457 7.260 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.894 8.029 7.943 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.205 6.082 6.931 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.645 5.635 9.348 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.006 5.161 8.881 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.734 6.675 9.777 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.808 7.464 8.184 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.502 8.600 8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.993 8.384 6.897 1.00 0.00 H new ATOM 253 N ILE A 17 3.703 7.539 4.784 1.00 0.00 N ATOM 254 CA ILE A 17 5.048 7.885 4.258 1.00 0.00 C ATOM 255 C ILE A 17 4.962 8.653 2.912 1.00 0.00 C ATOM 256 O ILE A 17 5.982 9.053 2.348 1.00 0.00 O ATOM 257 CB ILE A 17 5.924 6.608 4.155 1.00 0.00 C ATOM 258 CG1 ILE A 17 5.815 5.734 5.420 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.403 6.989 3.959 1.00 0.00 C ATOM 260 CD1 ILE A 17 6.351 4.304 5.269 1.00 0.00 C ATOM 0 H ILE A 17 3.435 6.572 4.601 1.00 0.00 H new ATOM 0 HA ILE A 17 5.529 8.565 4.961 1.00 0.00 H new ATOM 0 HB ILE A 17 5.557 6.041 3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.355 6.225 6.230 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.768 5.684 5.719 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.006 6.084 3.888 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.511 7.569 3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.741 7.584 4.807 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.230 3.769 6.211 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.796 3.788 4.485 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.408 4.338 5.004 1.00 0.00 H new ATOM 272 N ARG A 18 3.739 8.961 2.461 1.00 0.00 N ATOM 273 CA ARG A 18 3.418 9.632 1.185 1.00 0.00 C ATOM 274 C ARG A 18 3.972 8.904 -0.043 1.00 0.00 C ATOM 275 O ARG A 18 3.216 8.224 -0.737 1.00 0.00 O ATOM 276 CB ARG A 18 3.834 11.106 1.203 1.00 0.00 C ATOM 277 CG ARG A 18 2.802 11.973 1.908 1.00 0.00 C ATOM 278 CD ARG A 18 3.513 13.243 2.351 1.00 0.00 C ATOM 279 NE ARG A 18 2.514 14.281 2.638 1.00 0.00 N ATOM 280 CZ ARG A 18 2.707 15.351 3.403 1.00 0.00 C ATOM 281 NH1 ARG A 18 3.812 15.520 4.114 1.00 0.00 N ATOM 282 NH2 ARG A 18 1.738 16.248 3.517 1.00 0.00 N ATOM 0 H ARG A 18 2.902 8.740 3.000 1.00 0.00 H new ATOM 0 HA ARG A 18 2.333 9.590 1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.797 11.206 1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.968 11.459 0.180 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.975 12.208 1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.379 11.449 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.116 13.046 3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.195 13.583 1.571 1.00 0.00 H new ATOM 0 HE ARG A 18 1.593 14.171 2.214 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.549 14.816 4.085 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.925 16.354 4.690 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.857 16.113 3.021 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.873 17.073 4.101 1.00 0.00 H new ATOM 296 N ALA A 19 5.259 9.142 -0.328 1.00 0.00 N ATOM 297 CA ALA A 19 6.043 8.592 -1.451 1.00 0.00 C ATOM 298 C ALA A 19 5.185 8.362 -2.710 1.00 0.00 C ATOM 299 O ALA A 19 4.952 7.248 -3.181 1.00 0.00 O ATOM 300 CB ALA A 19 6.804 7.340 -0.990 1.00 0.00 C ATOM 0 H ALA A 19 5.820 9.763 0.255 1.00 0.00 H new ATOM 0 HA ALA A 19 6.784 9.331 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.381 6.938 -1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.478 7.603 -0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.094 6.589 -0.645 1.00 0.00 H new ATOM 306 N PHE A 20 4.558 9.469 -3.081 1.00 0.00 N ATOM 307 CA PHE A 20 3.572 9.522 -4.177 1.00 0.00 C ATOM 308 C PHE A 20 4.136 10.326 -5.357 1.00 0.00 C ATOM 309 O PHE A 20 4.819 9.708 -6.201 1.00 0.00 O ATOM 310 CB PHE A 20 2.262 10.123 -3.638 1.00 0.00 C ATOM 311 CG PHE A 20 1.222 10.350 -4.743 1.00 0.00 C ATOM 312 CD1 PHE A 20 0.744 9.265 -5.465 1.00 0.00 C ATOM 313 CD2 PHE A 20 0.822 11.639 -5.083 1.00 0.00 C ATOM 314 CE1 PHE A 20 -0.135 9.462 -6.520 1.00 0.00 C ATOM 315 CE2 PHE A 20 -0.065 11.836 -6.135 1.00 0.00 C ATOM 316 CZ PHE A 20 -0.545 10.748 -6.853 1.00 0.00 C ATOM 0 H PHE A 20 4.714 10.371 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 20 3.361 8.519 -4.548 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.845 9.458 -2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.477 11.071 -3.145 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.057 8.265 -5.205 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.201 12.486 -4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.501 8.616 -7.083 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.381 12.836 -6.394 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.236 10.901 -7.669 1.00 0.00 H new TER 326 PHE A 20