USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 : X 1 ARG N :NH3+ 136:sc= 0.0641 (180deg=0) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 11.488 -7.342 -7.311 1.00 0.00 N ATOM 2 CA ARG X 1 11.234 -8.771 -6.945 1.00 0.00 C ATOM 3 C ARG X 1 12.542 -9.458 -6.519 1.00 0.00 C ATOM 4 O ARG X 1 13.623 -8.965 -6.794 1.00 0.00 O ATOM 5 CB ARG X 1 10.658 -9.435 -8.204 1.00 0.00 C ATOM 6 CG ARG X 1 9.126 -9.411 -8.153 1.00 0.00 C ATOM 7 CD ARG X 1 8.557 -9.747 -9.539 1.00 0.00 C ATOM 8 NE ARG X 1 8.200 -11.196 -9.488 1.00 0.00 N ATOM 9 CZ ARG X 1 7.130 -11.630 -10.102 1.00 0.00 C ATOM 10 NH1 ARG X 1 5.963 -11.550 -9.513 1.00 0.00 N ATOM 11 NH2 ARG X 1 7.232 -12.141 -11.302 1.00 0.00 N ATOM 0 H1 ARG X 1 10.975 -7.111 -8.186 1.00 0.00 H new ATOM 0 H2 ARG X 1 11.159 -6.723 -6.543 1.00 0.00 H new ATOM 0 H3 ARG X 1 12.507 -7.198 -7.459 1.00 0.00 H new ATOM 0 HA ARG X 1 10.545 -8.852 -6.104 1.00 0.00 H new ATOM 0 HB2 ARG X 1 11.009 -8.913 -9.094 1.00 0.00 H new ATOM 0 HB3 ARG X 1 11.012 -10.463 -8.278 1.00 0.00 H new ATOM 0 HG2 ARG X 1 8.766 -10.130 -7.417 1.00 0.00 H new ATOM 0 HG3 ARG X 1 8.778 -8.428 -7.835 1.00 0.00 H new ATOM 0 HD2 ARG X 1 7.682 -9.136 -9.762 1.00 0.00 H new ATOM 0 HD3 ARG X 1 9.290 -9.552 -10.321 1.00 0.00 H new ATOM 0 HE ARG X 1 8.792 -11.848 -8.973 1.00 0.00 H new ATOM 0 HH11 ARG X 1 5.890 -11.150 -8.578 1.00 0.00 H new ATOM 0 HH12 ARG X 1 5.127 -11.888 -9.990 1.00 0.00 H new ATOM 0 HH21 ARG X 1 8.144 -12.200 -11.755 1.00 0.00 H new ATOM 0 HH22 ARG X 1 6.400 -12.481 -11.784 1.00 0.00 H new ATOM 27 N LEU X 2 12.435 -10.590 -5.853 1.00 0.00 N ATOM 28 CA LEU X 2 13.636 -11.361 -5.379 1.00 0.00 C ATOM 29 C LEU X 2 14.452 -10.546 -4.357 1.00 0.00 C ATOM 30 O LEU X 2 15.648 -10.356 -4.505 1.00 0.00 O ATOM 31 CB LEU X 2 14.457 -11.694 -6.641 1.00 0.00 C ATOM 32 CG LEU X 2 14.798 -13.193 -6.698 1.00 0.00 C ATOM 33 CD1 LEU X 2 15.473 -13.642 -5.398 1.00 0.00 C ATOM 34 CD2 LEU X 2 13.519 -14.008 -6.921 1.00 0.00 C ATOM 0 H LEU X 2 11.542 -11.021 -5.613 1.00 0.00 H new ATOM 0 HA LEU X 2 13.345 -12.274 -4.859 1.00 0.00 H new ATOM 0 HB2 LEU X 2 13.894 -11.412 -7.530 1.00 0.00 H new ATOM 0 HB3 LEU X 2 15.376 -11.108 -6.646 1.00 0.00 H new ATOM 0 HG LEU X 2 15.487 -13.360 -7.526 1.00 0.00 H new ATOM 0 HD11 LEU X 2 15.706 -14.705 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU X 2 16.393 -13.076 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU X 2 14.800 -13.465 -4.559 1.00 0.00 H new ATOM 0 HD21 LEU X 2 13.766 -15.069 -6.961 1.00 0.00 H new ATOM 0 HD22 LEU X 2 12.825 -13.827 -6.100 1.00 0.00 H new ATOM 0 HD23 LEU X 2 13.056 -13.708 -7.861 1.00 0.00 H new ATOM 46 N VAL X 3 13.808 -10.072 -3.314 1.00 0.00 N ATOM 47 CA VAL X 3 14.519 -9.276 -2.263 1.00 0.00 C ATOM 48 C VAL X 3 14.141 -9.807 -0.864 1.00 0.00 C ATOM 49 O VAL X 3 12.998 -10.162 -0.630 1.00 0.00 O ATOM 50 CB VAL X 3 14.089 -7.814 -2.480 1.00 0.00 C ATOM 51 CG1 VAL X 3 12.604 -7.616 -2.147 1.00 0.00 C ATOM 52 CG2 VAL X 3 14.938 -6.901 -1.591 1.00 0.00 C ATOM 0 H VAL X 3 12.811 -10.205 -3.146 1.00 0.00 H new ATOM 0 HA VAL X 3 15.604 -9.357 -2.332 1.00 0.00 H new ATOM 0 HB VAL X 3 14.239 -7.563 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL X 3 12.330 -6.574 -2.310 1.00 0.00 H new ATOM 0 HG12 VAL X 3 11.999 -8.255 -2.790 1.00 0.00 H new ATOM 0 HG13 VAL X 3 12.427 -7.879 -1.104 1.00 0.00 H new ATOM 0 HG21 VAL X 3 14.637 -5.864 -1.741 1.00 0.00 H new ATOM 0 HG22 VAL X 3 14.792 -7.173 -0.546 1.00 0.00 H new ATOM 0 HG23 VAL X 3 15.990 -7.015 -1.852 1.00 0.00 H new ATOM 62 N PRO X 4 15.114 -9.858 0.022 1.00 0.00 N ATOM 63 CA PRO X 4 14.874 -10.367 1.403 1.00 0.00 C ATOM 64 C PRO X 4 14.275 -9.297 2.339 1.00 0.00 C ATOM 65 O PRO X 4 14.870 -8.945 3.344 1.00 0.00 O ATOM 66 CB PRO X 4 16.271 -10.793 1.857 1.00 0.00 C ATOM 67 CG PRO X 4 17.232 -9.971 1.056 1.00 0.00 C ATOM 68 CD PRO X 4 16.516 -9.455 -0.163 1.00 0.00 C ATOM 0 HA PRO X 4 14.142 -11.174 1.427 1.00 0.00 H new ATOM 0 HB2 PRO X 4 16.404 -10.619 2.925 1.00 0.00 H new ATOM 0 HB3 PRO X 4 16.430 -11.858 1.685 1.00 0.00 H new ATOM 0 HG2 PRO X 4 17.610 -9.141 1.653 1.00 0.00 H new ATOM 0 HG3 PRO X 4 18.093 -10.572 0.764 1.00 0.00 H new ATOM 0 HD2 PRO X 4 16.608 -8.372 -0.246 1.00 0.00 H new ATOM 0 HD3 PRO X 4 16.932 -9.881 -1.076 1.00 0.00 H new ATOM 76 N GLY X 5 13.104 -8.784 2.032 1.00 0.00 N ATOM 77 CA GLY X 5 12.475 -7.751 2.918 1.00 0.00 C ATOM 78 C GLY X 5 12.859 -6.321 2.504 1.00 0.00 C ATOM 79 O GLY X 5 12.048 -5.421 2.622 1.00 0.00 O ATOM 0 H GLY X 5 12.559 -9.036 1.208 1.00 0.00 H new ATOM 0 HA2 GLY X 5 11.391 -7.858 2.886 1.00 0.00 H new ATOM 0 HA3 GLY X 5 12.782 -7.924 3.950 1.00 0.00 H new ATOM 83 N ALA X 6 14.076 -6.109 2.036 1.00 0.00 N ATOM 84 CA ALA X 6 14.544 -4.739 1.618 1.00 0.00 C ATOM 85 C ALA X 6 13.506 -3.995 0.764 1.00 0.00 C ATOM 86 O ALA X 6 13.277 -2.816 0.957 1.00 0.00 O ATOM 87 CB ALA X 6 15.833 -4.959 0.819 1.00 0.00 C ATOM 0 H ALA X 6 14.776 -6.842 1.925 1.00 0.00 H new ATOM 0 HA ALA X 6 14.703 -4.114 2.497 1.00 0.00 H new ATOM 0 HB1 ALA X 6 16.223 -3.997 0.486 1.00 0.00 H new ATOM 0 HB2 ALA X 6 16.572 -5.452 1.450 1.00 0.00 H new ATOM 0 HB3 ALA X 6 15.621 -5.584 -0.048 1.00 0.00 H new ATOM 93 N ALA X 7 12.888 -4.678 -0.162 1.00 0.00 N ATOM 94 CA ALA X 7 11.856 -4.033 -1.038 1.00 0.00 C ATOM 95 C ALA X 7 10.486 -4.714 -0.858 1.00 0.00 C ATOM 96 O ALA X 7 9.654 -4.674 -1.743 1.00 0.00 O ATOM 97 CB ALA X 7 12.384 -4.203 -2.468 1.00 0.00 C ATOM 0 H ALA X 7 13.053 -5.666 -0.354 1.00 0.00 H new ATOM 0 HA ALA X 7 11.703 -2.982 -0.791 1.00 0.00 H new ATOM 0 HB1 ALA X 7 11.682 -3.755 -3.171 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.352 -3.711 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA X 7 12.494 -5.264 -2.692 1.00 0.00 H new ATOM 103 N TYR X 8 10.243 -5.328 0.278 1.00 0.00 N ATOM 104 CA TYR X 8 8.927 -6.003 0.524 1.00 0.00 C ATOM 105 C TYR X 8 8.068 -5.080 1.388 1.00 0.00 C ATOM 106 O TYR X 8 6.918 -4.827 1.086 1.00 0.00 O ATOM 107 CB TYR X 8 9.245 -7.306 1.270 1.00 0.00 C ATOM 108 CG TYR X 8 9.243 -8.499 0.334 1.00 0.00 C ATOM 109 CD1 TYR X 8 9.722 -8.386 -0.978 1.00 0.00 C ATOM 110 CD2 TYR X 8 8.760 -9.730 0.796 1.00 0.00 C ATOM 111 CE1 TYR X 8 9.715 -9.502 -1.824 1.00 0.00 C ATOM 112 CE2 TYR X 8 8.753 -10.844 -0.051 1.00 0.00 C ATOM 113 CZ TYR X 8 9.231 -10.730 -1.360 1.00 0.00 C ATOM 114 OH TYR X 8 9.225 -11.830 -2.196 1.00 0.00 O ATOM 0 H TYR X 8 10.906 -5.390 1.051 1.00 0.00 H new ATOM 0 HA TYR X 8 8.384 -6.216 -0.397 1.00 0.00 H new ATOM 0 HB2 TYR X 8 10.219 -7.222 1.751 1.00 0.00 H new ATOM 0 HB3 TYR X 8 8.511 -7.462 2.061 1.00 0.00 H new ATOM 0 HD1 TYR X 8 10.096 -7.439 -1.337 1.00 0.00 H new ATOM 0 HD2 TYR X 8 8.392 -9.820 1.808 1.00 0.00 H new ATOM 0 HE1 TYR X 8 10.084 -9.415 -2.835 1.00 0.00 H new ATOM 0 HE2 TYR X 8 8.378 -11.792 0.306 1.00 0.00 H new ATOM 0 HH TYR X 8 8.858 -12.603 -1.718 1.00 0.00 H new ATOM 124 N ALA X 9 8.639 -4.572 2.452 1.00 0.00 N ATOM 125 CA ALA X 9 7.892 -3.642 3.358 1.00 0.00 C ATOM 126 C ALA X 9 7.605 -2.308 2.644 1.00 0.00 C ATOM 127 O ALA X 9 6.761 -1.549 3.073 1.00 0.00 O ATOM 128 CB ALA X 9 8.795 -3.425 4.577 1.00 0.00 C ATOM 0 H ALA X 9 9.600 -4.763 2.735 1.00 0.00 H new ATOM 0 HA ALA X 9 6.927 -4.056 3.650 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.303 -2.752 5.279 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.985 -4.381 5.064 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.740 -2.987 4.256 1.00 0.00 H new ATOM 134 N LEU X 10 8.293 -2.027 1.560 1.00 0.00 N ATOM 135 CA LEU X 10 8.066 -0.757 0.805 1.00 0.00 C ATOM 136 C LEU X 10 7.099 -1.031 -0.354 1.00 0.00 C ATOM 137 O LEU X 10 6.042 -0.437 -0.435 1.00 0.00 O ATOM 138 CB LEU X 10 9.451 -0.333 0.281 1.00 0.00 C ATOM 139 CG LEU X 10 9.607 1.198 0.299 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.553 1.852 -0.599 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.458 1.730 1.729 1.00 0.00 C ATOM 0 H LEU X 10 9.011 -2.634 1.164 1.00 0.00 H new ATOM 0 HA LEU X 10 7.627 0.028 1.421 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.230 -0.788 0.893 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.588 -0.703 -0.735 1.00 0.00 H new ATOM 0 HG LEU X 10 10.600 1.445 -0.076 1.00 0.00 H new ATOM 0 HD11 LEU X 10 8.676 2.935 -0.576 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.674 1.495 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU X 10 7.557 1.592 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.571 2.814 1.727 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.472 1.468 2.114 1.00 0.00 H new ATOM 0 HD23 LEU X 10 10.225 1.287 2.364 1.00 0.00 H new ATOM 153 N TYR X 11 7.460 -1.932 -1.241 1.00 0.00 N ATOM 154 CA TYR X 11 6.576 -2.268 -2.407 1.00 0.00 C ATOM 155 C TYR X 11 5.287 -2.972 -1.960 1.00 0.00 C ATOM 156 O TYR X 11 4.302 -2.950 -2.670 1.00 0.00 O ATOM 157 CB TYR X 11 7.407 -3.182 -3.314 1.00 0.00 C ATOM 158 CG TYR X 11 8.239 -2.339 -4.253 1.00 0.00 C ATOM 159 CD1 TYR X 11 7.701 -1.912 -5.473 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.547 -1.982 -3.902 1.00 0.00 C ATOM 161 CE1 TYR X 11 8.471 -1.129 -6.342 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.316 -1.197 -4.769 1.00 0.00 C ATOM 163 CZ TYR X 11 9.778 -0.770 -5.990 1.00 0.00 C ATOM 164 OH TYR X 11 10.533 0.005 -6.845 1.00 0.00 O ATOM 0 H TYR X 11 8.336 -2.453 -1.206 1.00 0.00 H new ATOM 0 HA TYR X 11 6.259 -1.363 -2.925 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.054 -3.820 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR X 11 6.751 -3.840 -3.884 1.00 0.00 H new ATOM 0 HD1 TYR X 11 6.692 -2.186 -5.744 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.963 -2.313 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.057 -0.802 -7.284 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.324 -0.921 -4.497 1.00 0.00 H new ATOM 0 HH TYR X 11 11.415 0.164 -6.449 1.00 0.00 H new ATOM 174 N GLY X 12 5.283 -3.582 -0.804 1.00 0.00 N ATOM 175 CA GLY X 12 4.060 -4.282 -0.306 1.00 0.00 C ATOM 176 C GLY X 12 3.170 -3.325 0.510 1.00 0.00 C ATOM 177 O GLY X 12 2.047 -3.666 0.827 1.00 0.00 O ATOM 0 H GLY X 12 6.085 -3.626 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY X 12 3.495 -4.679 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.349 -5.132 0.313 1.00 0.00 H new ATOM 181 N VAL X 13 3.649 -2.147 0.856 1.00 0.00 N ATOM 182 CA VAL X 13 2.817 -1.189 1.654 1.00 0.00 C ATOM 183 C VAL X 13 2.342 -0.010 0.793 1.00 0.00 C ATOM 184 O VAL X 13 1.223 0.442 0.945 1.00 0.00 O ATOM 185 CB VAL X 13 3.729 -0.731 2.806 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.164 0.521 3.487 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.835 -1.852 3.844 1.00 0.00 C ATOM 0 H VAL X 13 4.582 -1.810 0.618 1.00 0.00 H new ATOM 0 HA VAL X 13 1.905 -1.653 2.029 1.00 0.00 H new ATOM 0 HB VAL X 13 4.711 -0.497 2.395 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.827 0.825 4.298 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.088 1.328 2.759 1.00 0.00 H new ATOM 0 HG13 VAL X 13 2.175 0.301 3.890 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.480 -1.531 4.662 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.843 -2.082 4.233 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.257 -2.742 3.377 1.00 0.00 H new ATOM 197 N TRP X 14 3.174 0.483 -0.094 1.00 0.00 N ATOM 198 CA TRP X 14 2.782 1.640 -0.970 1.00 0.00 C ATOM 199 C TRP X 14 1.442 1.389 -1.689 1.00 0.00 C ATOM 200 O TRP X 14 0.546 2.198 -1.557 1.00 0.00 O ATOM 201 CB TRP X 14 3.926 1.831 -1.980 1.00 0.00 C ATOM 202 CG TRP X 14 3.678 3.045 -2.826 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.800 3.083 -4.173 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.271 4.387 -2.416 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.496 4.356 -4.615 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.163 5.196 -3.573 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.988 4.975 -1.170 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.789 6.539 -3.494 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.612 6.324 -1.088 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.512 7.105 -2.247 1.00 0.00 C ATOM 0 H TRP X 14 4.118 0.131 -0.252 1.00 0.00 H new ATOM 0 HA TRP X 14 2.632 2.537 -0.370 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.873 1.936 -1.451 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.011 0.949 -2.614 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.088 2.253 -4.801 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.515 4.641 -5.594 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.061 4.383 -0.269 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.714 7.136 -4.391 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.398 6.764 -0.125 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.221 8.143 -2.177 1.00 0.00 H new ATOM 221 N PRO X 15 1.330 0.294 -2.417 1.00 0.00 N ATOM 222 CA PRO X 15 0.059 -0.007 -3.140 1.00 0.00 C ATOM 223 C PRO X 15 -1.068 -0.340 -2.153 1.00 0.00 C ATOM 224 O PRO X 15 -2.212 -0.040 -2.421 1.00 0.00 O ATOM 225 CB PRO X 15 0.417 -1.196 -4.029 1.00 0.00 C ATOM 226 CG PRO X 15 1.572 -1.848 -3.347 1.00 0.00 C ATOM 227 CD PRO X 15 2.334 -0.758 -2.643 1.00 0.00 C ATOM 0 HA PRO X 15 -0.315 0.837 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.423 -1.883 -4.128 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.683 -0.872 -5.035 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.227 -2.599 -2.637 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.208 -2.360 -4.069 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.759 -1.112 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.162 -0.394 -3.251 1.00 0.00 H new ATOM 235 N LEU X 16 -0.759 -0.940 -1.020 1.00 0.00 N ATOM 236 CA LEU X 16 -1.825 -1.275 -0.019 1.00 0.00 C ATOM 237 C LEU X 16 -2.368 0.019 0.584 1.00 0.00 C ATOM 238 O LEU X 16 -3.567 0.205 0.663 1.00 0.00 O ATOM 239 CB LEU X 16 -1.162 -2.153 1.051 1.00 0.00 C ATOM 240 CG LEU X 16 -1.956 -3.453 1.230 1.00 0.00 C ATOM 241 CD1 LEU X 16 -1.155 -4.630 0.671 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.227 -3.685 2.719 1.00 0.00 C ATOM 0 H LEU X 16 0.186 -1.211 -0.748 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.663 -1.806 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.136 -2.381 0.761 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.114 -1.614 1.997 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.902 -3.373 0.694 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.723 -5.551 0.801 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.963 -4.468 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.207 -4.711 1.203 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.791 -4.609 2.847 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.280 -3.761 3.254 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.803 -2.850 3.118 1.00 0.00 H new ATOM 254 N LEU X 17 -1.498 0.914 0.980 1.00 0.00 N ATOM 255 CA LEU X 17 -1.961 2.218 1.553 1.00 0.00 C ATOM 256 C LEU X 17 -2.645 2.997 0.425 1.00 0.00 C ATOM 257 O LEU X 17 -3.640 3.662 0.640 1.00 0.00 O ATOM 258 CB LEU X 17 -0.715 2.944 2.080 1.00 0.00 C ATOM 259 CG LEU X 17 -1.077 3.755 3.333 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.131 3.833 4.271 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.496 5.172 2.928 1.00 0.00 C ATOM 0 H LEU X 17 -0.486 0.799 0.932 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.672 2.101 2.371 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.066 2.221 2.316 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.315 3.605 1.311 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.903 3.263 3.847 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.133 4.410 5.157 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.427 2.827 4.568 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.960 4.318 3.756 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.752 5.744 3.819 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.672 5.660 2.407 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.362 5.121 2.268 1.00 0.00 H new ATOM 273 N LEU X 18 -2.123 2.882 -0.778 1.00 0.00 N ATOM 274 CA LEU X 18 -2.735 3.572 -1.959 1.00 0.00 C ATOM 275 C LEU X 18 -4.147 2.994 -2.138 1.00 0.00 C ATOM 276 O LEU X 18 -5.103 3.717 -2.348 1.00 0.00 O ATOM 277 CB LEU X 18 -1.853 3.210 -3.165 1.00 0.00 C ATOM 278 CG LEU X 18 -0.681 4.190 -3.312 1.00 0.00 C ATOM 279 CD1 LEU X 18 0.227 3.727 -4.454 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.196 5.596 -3.629 1.00 0.00 C ATOM 0 H LEU X 18 -1.290 2.333 -0.991 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.799 4.654 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.470 2.196 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.454 3.220 -4.074 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.126 4.214 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU X 18 1.060 4.421 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.611 2.731 -4.233 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.343 3.698 -5.383 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.352 6.278 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.760 5.575 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.844 5.937 -2.821 1.00 0.00 H new ATOM 292 N LEU X 19 -4.265 1.682 -2.031 1.00 0.00 N ATOM 293 CA LEU X 19 -5.592 1.002 -2.163 1.00 0.00 C ATOM 294 C LEU X 19 -6.480 1.415 -0.985 1.00 0.00 C ATOM 295 O LEU X 19 -7.654 1.670 -1.146 1.00 0.00 O ATOM 296 CB LEU X 19 -5.302 -0.507 -2.126 1.00 0.00 C ATOM 297 CG LEU X 19 -5.856 -1.175 -3.387 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.723 -1.373 -4.398 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.456 -2.538 -3.026 1.00 0.00 C ATOM 0 H LEU X 19 -3.483 1.051 -1.855 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.110 1.271 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.228 -0.678 -2.055 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.755 -0.952 -1.240 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.629 -0.541 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.116 -1.849 -5.297 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.294 -0.405 -4.658 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.951 -2.006 -3.960 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.850 -3.012 -3.925 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.683 -3.172 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.262 -2.401 -2.305 1.00 0.00 H new ATOM 311 N LEU X 20 -5.900 1.488 0.190 1.00 0.00 N ATOM 312 CA LEU X 20 -6.655 1.893 1.419 1.00 0.00 C ATOM 313 C LEU X 20 -7.151 3.342 1.275 1.00 0.00 C ATOM 314 O LEU X 20 -8.247 3.662 1.695 1.00 0.00 O ATOM 315 CB LEU X 20 -5.650 1.776 2.576 1.00 0.00 C ATOM 316 CG LEU X 20 -5.945 0.521 3.402 1.00 0.00 C ATOM 317 CD1 LEU X 20 -4.667 0.052 4.104 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.012 0.838 4.455 1.00 0.00 C ATOM 0 H LEU X 20 -4.915 1.279 0.352 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.532 1.268 1.588 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.634 1.732 2.183 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.709 2.661 3.210 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.306 -0.266 2.740 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -4.881 -0.841 4.691 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -3.906 -0.177 3.358 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -4.304 0.840 4.763 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.221 -0.056 5.042 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.650 1.628 5.113 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -7.925 1.168 3.960 1.00 0.00 H new ATOM 330 N LEU X 21 -6.356 4.210 0.681 1.00 0.00 N ATOM 331 CA LEU X 21 -6.769 5.641 0.492 1.00 0.00 C ATOM 332 C LEU X 21 -8.085 5.700 -0.297 1.00 0.00 C ATOM 333 O LEU X 21 -8.999 6.421 0.054 1.00 0.00 O ATOM 334 CB LEU X 21 -5.621 6.299 -0.286 1.00 0.00 C ATOM 335 CG LEU X 21 -5.813 7.821 -0.329 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.446 8.506 -0.358 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.598 8.205 -1.589 1.00 0.00 C ATOM 0 H LEU X 21 -5.431 3.983 0.317 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.944 6.155 1.437 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.668 6.059 0.185 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.584 5.901 -1.300 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.365 8.140 0.555 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.581 9.587 -0.389 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -3.885 8.236 0.536 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.896 8.184 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.733 9.286 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.047 7.885 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.573 7.718 -1.573 1.00 0.00 H new ATOM 349 N ALA X 22 -8.169 4.929 -1.350 1.00 0.00 N ATOM 350 CA ALA X 22 -9.405 4.888 -2.188 1.00 0.00 C ATOM 351 C ALA X 22 -9.970 3.458 -2.154 1.00 0.00 C ATOM 352 O ALA X 22 -10.237 2.855 -3.179 1.00 0.00 O ATOM 353 CB ALA X 22 -8.953 5.290 -3.597 1.00 0.00 C ATOM 0 H ALA X 22 -7.420 4.315 -1.670 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.192 5.556 -1.838 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.810 5.282 -4.270 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.522 6.291 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.205 4.583 -3.955 1.00 0.00 H new ATOM 359 N LEU X 23 -10.142 2.913 -0.968 1.00 0.00 N ATOM 360 CA LEU X 23 -10.674 1.524 -0.825 1.00 0.00 C ATOM 361 C LEU X 23 -12.191 1.475 -1.089 1.00 0.00 C ATOM 362 O LEU X 23 -12.915 2.380 -0.714 1.00 0.00 O ATOM 363 CB LEU X 23 -10.308 1.080 0.606 1.00 0.00 C ATOM 364 CG LEU X 23 -11.254 1.693 1.652 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.356 0.692 2.015 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.458 2.046 2.911 1.00 0.00 C ATOM 0 H LEU X 23 -9.933 3.381 -0.086 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.239 0.846 -1.559 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.349 -0.007 0.671 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.282 1.374 0.827 1.00 0.00 H new ATOM 0 HG LEU X 23 -11.709 2.592 1.237 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -13.021 1.136 2.756 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.927 0.439 1.121 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -11.906 -0.212 2.426 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.126 2.481 3.654 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.001 1.144 3.318 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.679 2.765 2.659 1.00 0.00 H new ATOM 378 N PRO X 24 -12.613 0.411 -1.735 1.00 0.00 N ATOM 379 CA PRO X 24 -14.047 0.210 -2.073 1.00 0.00 C ATOM 380 C PRO X 24 -14.783 -0.528 -0.938 1.00 0.00 C ATOM 381 O PRO X 24 -14.150 -1.039 -0.031 1.00 0.00 O ATOM 382 CB PRO X 24 -13.973 -0.640 -3.341 1.00 0.00 C ATOM 383 CG PRO X 24 -12.655 -1.355 -3.286 1.00 0.00 C ATOM 384 CD PRO X 24 -11.804 -0.711 -2.221 1.00 0.00 C ATOM 0 HA PRO X 24 -14.600 1.139 -2.212 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.800 -1.349 -3.384 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.041 -0.017 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -12.806 -2.411 -3.062 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -12.155 -1.302 -4.253 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.574 -1.412 -1.418 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -10.852 -0.368 -2.627 1.00 0.00 H new ATOM 392 N PRO X 25 -16.098 -0.567 -1.019 1.00 0.00 N ATOM 393 CA PRO X 25 -16.909 -1.257 0.027 1.00 0.00 C ATOM 394 C PRO X 25 -16.729 -2.784 -0.051 1.00 0.00 C ATOM 395 O PRO X 25 -16.209 -3.312 -1.020 1.00 0.00 O ATOM 396 CB PRO X 25 -18.345 -0.849 -0.301 1.00 0.00 C ATOM 397 CG PRO X 25 -18.328 -0.521 -1.756 1.00 0.00 C ATOM 398 CD PRO X 25 -16.956 0.014 -2.065 1.00 0.00 C ATOM 0 HA PRO X 25 -16.616 -0.982 1.040 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -19.044 -1.657 -0.086 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -18.658 0.009 0.294 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.541 -1.407 -2.354 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -19.094 0.217 -1.995 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.627 -0.284 -3.061 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.937 1.103 -2.036 1.00 0.00 H new ATOM 406 N ARG X 26 -17.162 -3.481 0.972 1.00 0.00 N ATOM 407 CA ARG X 26 -17.039 -4.975 0.998 1.00 0.00 C ATOM 408 C ARG X 26 -18.425 -5.634 0.884 1.00 0.00 C ATOM 409 O ARG X 26 -18.595 -6.585 0.144 1.00 0.00 O ATOM 410 CB ARG X 26 -16.332 -5.337 2.322 1.00 0.00 C ATOM 411 CG ARG X 26 -17.106 -4.836 3.554 1.00 0.00 C ATOM 412 CD ARG X 26 -16.433 -5.344 4.836 1.00 0.00 C ATOM 413 NE ARG X 26 -15.482 -4.269 5.258 1.00 0.00 N ATOM 414 CZ ARG X 26 -14.331 -4.132 4.650 1.00 0.00 C ATOM 415 NH1 ARG X 26 -13.451 -5.100 4.693 1.00 0.00 N ATOM 416 NH2 ARG X 26 -14.061 -3.027 4.001 1.00 0.00 N ATOM 0 H ARG X 26 -17.600 -3.075 1.799 1.00 0.00 H new ATOM 0 HA ARG X 26 -16.459 -5.344 0.152 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -16.215 -6.419 2.385 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -15.330 -4.907 2.326 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -17.137 -3.746 3.556 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -18.138 -5.184 3.512 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -17.172 -5.538 5.614 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -15.907 -6.281 4.655 1.00 0.00 H new ATOM 0 HE ARG X 26 -15.731 -3.641 6.022 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -13.663 -5.960 5.200 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -12.554 -4.995 4.220 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -14.748 -2.273 3.969 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -13.164 -2.920 3.527 1.00 0.00 H new ATOM 430 N ALA X 27 -19.411 -5.132 1.601 1.00 0.00 N ATOM 431 CA ALA X 27 -20.798 -5.708 1.548 1.00 0.00 C ATOM 432 C ALA X 27 -21.804 -4.786 2.271 1.00 0.00 C ATOM 433 O ALA X 27 -22.747 -5.254 2.884 1.00 0.00 O ATOM 434 CB ALA X 27 -20.698 -7.064 2.258 1.00 0.00 C ATOM 0 H ALA X 27 -19.309 -4.335 2.230 1.00 0.00 H new ATOM 0 HA ALA X 27 -21.155 -5.810 0.523 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -21.675 -7.547 2.260 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -19.981 -7.697 1.734 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -20.366 -6.913 3.285 1.00 0.00 H new ATOM 440 N TYR X 28 -21.612 -3.486 2.202 1.00 0.00 N ATOM 441 CA TYR X 28 -22.551 -2.533 2.885 1.00 0.00 C ATOM 442 C TYR X 28 -23.030 -1.416 1.934 1.00 0.00 C ATOM 443 O TYR X 28 -24.142 -0.938 2.076 1.00 0.00 O ATOM 444 CB TYR X 28 -21.780 -1.970 4.097 1.00 0.00 C ATOM 445 CG TYR X 28 -20.609 -1.106 3.671 1.00 0.00 C ATOM 446 CD1 TYR X 28 -20.807 0.251 3.383 1.00 0.00 C ATOM 447 CD2 TYR X 28 -19.326 -1.660 3.568 1.00 0.00 C ATOM 448 CE1 TYR X 28 -19.727 1.049 2.992 1.00 0.00 C ATOM 449 CE2 TYR X 28 -18.248 -0.861 3.177 1.00 0.00 C ATOM 450 CZ TYR X 28 -18.448 0.494 2.889 1.00 0.00 C ATOM 451 OH TYR X 28 -17.381 1.278 2.500 1.00 0.00 O ATOM 0 H TYR X 28 -20.842 -3.043 1.700 1.00 0.00 H new ATOM 0 HA TYR X 28 -23.461 -3.041 3.204 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -22.457 -1.383 4.717 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -21.418 -2.794 4.712 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -21.794 0.681 3.463 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -19.170 -2.705 3.791 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -19.881 2.095 2.770 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -17.260 -1.289 3.097 1.00 0.00 H new ATOM 0 HH TYR X 28 -16.566 0.735 2.481 1.00 0.00 H new ATOM 461 N ALA X 29 -22.222 -1.000 0.981 1.00 0.00 N ATOM 462 CA ALA X 29 -22.649 0.079 0.038 1.00 0.00 C ATOM 463 C ALA X 29 -22.847 -0.505 -1.371 1.00 0.00 C ATOM 464 O ALA X 29 -23.987 -0.757 -1.722 1.00 0.00 O ATOM 465 CB ALA X 29 -21.520 1.116 0.074 1.00 0.00 C ATOM 466 OXT ALA X 29 -21.865 -0.695 -2.075 1.00 0.00 O ATOM 0 H ALA X 29 -21.284 -1.365 0.819 1.00 0.00 H new ATOM 0 HA ALA X 29 -23.600 0.532 0.317 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -21.762 1.941 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -21.406 1.495 1.090 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -20.588 0.650 -0.246 1.00 0.00 H new TER 472 ALA X 29