USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 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+ 180:sc= 0 (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 18.650 -6.294 -8.199 1.00 0.00 N ATOM 2 CA ARG X 1 17.791 -5.706 -7.123 1.00 0.00 C ATOM 3 C ARG X 1 17.448 -6.782 -6.079 1.00 0.00 C ATOM 4 O ARG X 1 16.332 -7.268 -6.008 1.00 0.00 O ATOM 5 CB ARG X 1 16.534 -5.199 -7.839 1.00 0.00 C ATOM 6 CG ARG X 1 15.768 -4.220 -6.940 1.00 0.00 C ATOM 7 CD ARG X 1 16.281 -2.790 -7.158 1.00 0.00 C ATOM 8 NE ARG X 1 15.398 -2.203 -8.210 1.00 0.00 N ATOM 9 CZ ARG X 1 14.325 -1.532 -7.873 1.00 0.00 C ATOM 10 NH1 ARG X 1 14.442 -0.362 -7.297 1.00 0.00 N ATOM 11 NH2 ARG X 1 13.140 -2.034 -8.119 1.00 0.00 N ATOM 0 H1 ARG X 1 18.878 -5.561 -8.901 1.00 0.00 H new ATOM 0 H2 ARG X 1 19.530 -6.658 -7.781 1.00 0.00 H new ATOM 0 H3 ARG X 1 18.140 -7.072 -8.664 1.00 0.00 H new ATOM 0 HA ARG X 1 18.288 -4.899 -6.586 1.00 0.00 H new ATOM 0 HB2 ARG X 1 16.812 -4.707 -8.771 1.00 0.00 H new ATOM 0 HB3 ARG X 1 15.893 -6.040 -8.102 1.00 0.00 H new ATOM 0 HG2 ARG X 1 14.702 -4.270 -7.161 1.00 0.00 H new ATOM 0 HG3 ARG X 1 15.890 -4.503 -5.894 1.00 0.00 H new ATOM 0 HD2 ARG X 1 16.231 -2.211 -6.236 1.00 0.00 H new ATOM 0 HD3 ARG X 1 17.323 -2.792 -7.477 1.00 0.00 H new ATOM 0 HE ARG X 1 15.632 -2.325 -9.195 1.00 0.00 H new ATOM 0 HH11 ARG X 1 15.367 0.025 -7.112 1.00 0.00 H new ATOM 0 HH12 ARG X 1 13.608 0.162 -7.034 1.00 0.00 H new ATOM 0 HH21 ARG X 1 13.056 -2.944 -8.571 1.00 0.00 H new ATOM 0 HH22 ARG X 1 12.302 -1.515 -7.858 1.00 0.00 H new ATOM 27 N LEU X 2 18.413 -7.149 -5.276 1.00 0.00 N ATOM 28 CA LEU X 2 18.188 -8.188 -4.223 1.00 0.00 C ATOM 29 C LEU X 2 18.078 -7.513 -2.847 1.00 0.00 C ATOM 30 O LEU X 2 19.004 -7.534 -2.054 1.00 0.00 O ATOM 31 CB LEU X 2 19.410 -9.117 -4.299 1.00 0.00 C ATOM 32 CG LEU X 2 19.344 -9.973 -5.570 1.00 0.00 C ATOM 33 CD1 LEU X 2 20.746 -10.118 -6.166 1.00 0.00 C ATOM 34 CD2 LEU X 2 18.795 -11.361 -5.229 1.00 0.00 C ATOM 0 H LEU X 2 19.359 -6.769 -5.304 1.00 0.00 H new ATOM 0 HA LEU X 2 17.265 -8.747 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU X 2 20.326 -8.526 -4.296 1.00 0.00 H new ATOM 0 HB3 LEU X 2 19.443 -9.760 -3.420 1.00 0.00 H new ATOM 0 HG LEU X 2 18.688 -9.489 -6.293 1.00 0.00 H new ATOM 0 HD11 LEU X 2 20.696 -10.727 -7.069 1.00 0.00 H new ATOM 0 HD12 LEU X 2 21.140 -9.132 -6.414 1.00 0.00 H new ATOM 0 HD13 LEU X 2 21.402 -10.599 -5.440 1.00 0.00 H new ATOM 0 HD21 LEU X 2 18.749 -11.967 -6.134 1.00 0.00 H new ATOM 0 HD22 LEU X 2 19.449 -11.843 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU X 2 17.795 -11.263 -4.807 1.00 0.00 H new ATOM 46 N VAL X 3 16.945 -6.911 -2.565 1.00 0.00 N ATOM 47 CA VAL X 3 16.754 -6.223 -1.243 1.00 0.00 C ATOM 48 C VAL X 3 16.568 -7.254 -0.116 1.00 0.00 C ATOM 49 O VAL X 3 16.047 -8.330 -0.352 1.00 0.00 O ATOM 50 CB VAL X 3 15.513 -5.316 -1.369 1.00 0.00 C ATOM 51 CG1 VAL X 3 15.803 -4.179 -2.350 1.00 0.00 C ATOM 52 CG2 VAL X 3 14.288 -6.105 -1.862 1.00 0.00 C ATOM 0 H VAL X 3 16.143 -6.866 -3.193 1.00 0.00 H new ATOM 0 HA VAL X 3 17.632 -5.629 -0.991 1.00 0.00 H new ATOM 0 HB VAL X 3 15.291 -4.914 -0.380 1.00 0.00 H new ATOM 0 HG11 VAL X 3 14.924 -3.540 -2.437 1.00 0.00 H new ATOM 0 HG12 VAL X 3 16.645 -3.590 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL X 3 16.047 -4.595 -3.327 1.00 0.00 H new ATOM 0 HG21 VAL X 3 13.431 -5.436 -1.940 1.00 0.00 H new ATOM 0 HG22 VAL X 3 14.502 -6.535 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL X 3 14.062 -6.904 -1.156 1.00 0.00 H new ATOM 62 N PRO X 4 17.003 -6.896 1.076 1.00 0.00 N ATOM 63 CA PRO X 4 16.886 -7.805 2.250 1.00 0.00 C ATOM 64 C PRO X 4 15.543 -7.612 2.988 1.00 0.00 C ATOM 65 O PRO X 4 15.493 -7.653 4.206 1.00 0.00 O ATOM 66 CB PRO X 4 18.066 -7.372 3.122 1.00 0.00 C ATOM 67 CG PRO X 4 18.358 -5.949 2.750 1.00 0.00 C ATOM 68 CD PRO X 4 17.646 -5.633 1.459 1.00 0.00 C ATOM 0 HA PRO X 4 16.906 -8.861 1.981 1.00 0.00 H new ATOM 0 HB2 PRO X 4 17.820 -7.455 4.181 1.00 0.00 H new ATOM 0 HB3 PRO X 4 18.934 -8.007 2.946 1.00 0.00 H new ATOM 0 HG2 PRO X 4 18.025 -5.276 3.540 1.00 0.00 H new ATOM 0 HG3 PRO X 4 19.432 -5.801 2.636 1.00 0.00 H new ATOM 0 HD2 PRO X 4 16.912 -4.839 1.595 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.344 -5.295 0.693 1.00 0.00 H new ATOM 76 N GLY X 5 14.458 -7.404 2.273 1.00 0.00 N ATOM 77 CA GLY X 5 13.132 -7.213 2.941 1.00 0.00 C ATOM 78 C GLY X 5 12.822 -5.720 3.134 1.00 0.00 C ATOM 79 O GLY X 5 11.678 -5.318 3.024 1.00 0.00 O ATOM 0 H GLY X 5 14.437 -7.359 1.254 1.00 0.00 H new ATOM 0 HA2 GLY X 5 12.349 -7.676 2.341 1.00 0.00 H new ATOM 0 HA3 GLY X 5 13.132 -7.716 3.908 1.00 0.00 H new ATOM 83 N ALA X 6 13.819 -4.907 3.427 1.00 0.00 N ATOM 84 CA ALA X 6 13.605 -3.433 3.640 1.00 0.00 C ATOM 85 C ALA X 6 12.764 -2.803 2.521 1.00 0.00 C ATOM 86 O ALA X 6 11.817 -2.085 2.783 1.00 0.00 O ATOM 87 CB ALA X 6 15.006 -2.814 3.671 1.00 0.00 C ATOM 0 H ALA X 6 14.788 -5.210 3.529 1.00 0.00 H new ATOM 0 HA ALA X 6 13.053 -3.254 4.563 1.00 0.00 H new ATOM 0 HB1 ALA X 6 14.925 -1.738 3.824 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.580 -3.254 4.486 1.00 0.00 H new ATOM 0 HB3 ALA X 6 15.511 -3.009 2.725 1.00 0.00 H new ATOM 93 N ALA X 7 13.105 -3.076 1.289 1.00 0.00 N ATOM 94 CA ALA X 7 12.334 -2.508 0.137 1.00 0.00 C ATOM 95 C ALA X 7 11.390 -3.566 -0.465 1.00 0.00 C ATOM 96 O ALA X 7 11.066 -3.520 -1.637 1.00 0.00 O ATOM 97 CB ALA X 7 13.391 -2.063 -0.880 1.00 0.00 C ATOM 0 H ALA X 7 13.890 -3.672 1.027 1.00 0.00 H new ATOM 0 HA ALA X 7 11.700 -1.676 0.443 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.898 -1.635 -1.753 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.040 -1.314 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.988 -2.923 -1.185 1.00 0.00 H new ATOM 103 N TYR X 8 10.942 -4.512 0.327 1.00 0.00 N ATOM 104 CA TYR X 8 10.014 -5.563 -0.186 1.00 0.00 C ATOM 105 C TYR X 8 8.648 -5.348 0.459 1.00 0.00 C ATOM 106 O TYR X 8 7.657 -5.161 -0.219 1.00 0.00 O ATOM 107 CB TYR X 8 10.623 -6.909 0.225 1.00 0.00 C ATOM 108 CG TYR X 8 10.314 -7.942 -0.833 1.00 0.00 C ATOM 109 CD1 TYR X 8 9.110 -8.656 -0.785 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.230 -8.182 -1.864 1.00 0.00 C ATOM 111 CE1 TYR X 8 8.824 -9.610 -1.767 1.00 0.00 C ATOM 112 CE2 TYR X 8 10.942 -9.137 -2.846 1.00 0.00 C ATOM 113 CZ TYR X 8 9.739 -9.851 -2.798 1.00 0.00 C ATOM 114 OH TYR X 8 9.457 -10.793 -3.766 1.00 0.00 O ATOM 0 H TYR X 8 11.183 -4.599 1.314 1.00 0.00 H new ATOM 0 HA TYR X 8 9.885 -5.529 -1.268 1.00 0.00 H new ATOM 0 HB2 TYR X 8 11.701 -6.810 0.349 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.219 -7.225 1.187 1.00 0.00 H new ATOM 0 HD1 TYR X 8 8.403 -8.470 0.010 1.00 0.00 H new ATOM 0 HD2 TYR X 8 12.158 -7.631 -1.902 1.00 0.00 H new ATOM 0 HE1 TYR X 8 7.896 -10.161 -1.730 1.00 0.00 H new ATOM 0 HE2 TYR X 8 11.649 -9.323 -3.641 1.00 0.00 H new ATOM 0 HH TYR X 8 10.197 -10.834 -4.407 1.00 0.00 H new ATOM 124 N ALA X 9 8.610 -5.361 1.767 1.00 0.00 N ATOM 125 CA ALA X 9 7.323 -5.143 2.502 1.00 0.00 C ATOM 126 C ALA X 9 6.848 -3.704 2.273 1.00 0.00 C ATOM 127 O ALA X 9 5.679 -3.456 2.047 1.00 0.00 O ATOM 128 CB ALA X 9 7.632 -5.388 3.983 1.00 0.00 C ATOM 0 H ALA X 9 9.422 -5.515 2.364 1.00 0.00 H new ATOM 0 HA ALA X 9 6.532 -5.810 2.158 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.727 -5.243 4.572 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.992 -6.408 4.116 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.398 -4.687 4.316 1.00 0.00 H new ATOM 134 N LEU X 10 7.765 -2.768 2.323 1.00 0.00 N ATOM 135 CA LEU X 10 7.425 -1.323 2.105 1.00 0.00 C ATOM 136 C LEU X 10 6.823 -1.137 0.705 1.00 0.00 C ATOM 137 O LEU X 10 5.748 -0.588 0.557 1.00 0.00 O ATOM 138 CB LEU X 10 8.755 -0.561 2.215 1.00 0.00 C ATOM 139 CG LEU X 10 8.570 0.685 3.084 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.923 1.114 3.654 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.991 1.819 2.232 1.00 0.00 C ATOM 0 H LEU X 10 8.752 -2.946 2.509 1.00 0.00 H new ATOM 0 HA LEU X 10 6.695 -0.962 2.830 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.519 -1.207 2.647 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.103 -0.275 1.223 1.00 0.00 H new ATOM 0 HG LEU X 10 7.886 0.460 3.903 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.792 2.002 4.273 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.335 0.307 4.259 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.607 1.340 2.836 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.859 2.707 2.850 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.675 2.045 1.414 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.027 1.513 1.825 1.00 0.00 H new ATOM 153 N TYR X 11 7.516 -1.602 -0.309 1.00 0.00 N ATOM 154 CA TYR X 11 7.010 -1.474 -1.716 1.00 0.00 C ATOM 155 C TYR X 11 5.736 -2.307 -1.927 1.00 0.00 C ATOM 156 O TYR X 11 4.926 -1.996 -2.779 1.00 0.00 O ATOM 157 CB TYR X 11 8.150 -1.978 -2.609 1.00 0.00 C ATOM 158 CG TYR X 11 9.081 -0.834 -2.940 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.805 0.006 -4.026 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.222 -0.611 -2.158 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.669 1.066 -4.328 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.085 0.447 -2.460 1.00 0.00 C ATOM 163 CZ TYR X 11 10.810 1.286 -3.546 1.00 0.00 C ATOM 164 OH TYR X 11 11.661 2.331 -3.846 1.00 0.00 O ATOM 0 H TYR X 11 8.419 -2.069 -0.222 1.00 0.00 H new ATOM 0 HA TYR X 11 6.739 -0.445 -1.951 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.699 -2.771 -2.102 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.745 -2.407 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR X 11 7.926 -0.164 -4.630 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.435 -1.258 -1.320 1.00 0.00 H new ATOM 0 HE1 TYR X 11 9.455 1.714 -5.165 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.964 0.617 -1.855 1.00 0.00 H new ATOM 0 HH TYR X 11 12.402 2.343 -3.205 1.00 0.00 H new ATOM 174 N GLY X 12 5.557 -3.352 -1.157 1.00 0.00 N ATOM 175 CA GLY X 12 4.343 -4.216 -1.291 1.00 0.00 C ATOM 176 C GLY X 12 3.169 -3.654 -0.471 1.00 0.00 C ATOM 177 O GLY X 12 2.035 -4.028 -0.700 1.00 0.00 O ATOM 0 H GLY X 12 6.210 -3.647 -0.431 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.057 -4.286 -2.340 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.574 -5.227 -0.955 1.00 0.00 H new ATOM 181 N VAL X 13 3.419 -2.772 0.476 1.00 0.00 N ATOM 182 CA VAL X 13 2.311 -2.197 1.307 1.00 0.00 C ATOM 183 C VAL X 13 1.997 -0.746 0.904 1.00 0.00 C ATOM 184 O VAL X 13 0.875 -0.302 1.057 1.00 0.00 O ATOM 185 CB VAL X 13 2.809 -2.287 2.760 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.920 -1.459 3.696 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.781 -3.749 3.219 1.00 0.00 C ATOM 0 H VAL X 13 4.350 -2.426 0.708 1.00 0.00 H new ATOM 0 HA VAL X 13 1.377 -2.742 1.168 1.00 0.00 H new ATOM 0 HB VAL X 13 3.825 -1.895 2.798 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.293 -1.539 4.717 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.937 -0.415 3.384 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.897 -1.834 3.653 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.134 -3.814 4.248 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.761 -4.129 3.160 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.428 -4.345 2.575 1.00 0.00 H new ATOM 197 N TRP X 14 2.964 -0.016 0.399 1.00 0.00 N ATOM 198 CA TRP X 14 2.732 1.413 -0.014 1.00 0.00 C ATOM 199 C TRP X 14 1.553 1.542 -1.002 1.00 0.00 C ATOM 200 O TRP X 14 0.640 2.303 -0.738 1.00 0.00 O ATOM 201 CB TRP X 14 4.049 1.894 -0.646 1.00 0.00 C ATOM 202 CG TRP X 14 3.968 3.345 -1.024 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.582 3.886 -2.099 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.257 4.443 -0.367 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.299 5.237 -2.149 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.486 5.630 -1.106 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.445 4.529 0.780 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.932 6.853 -0.720 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.887 5.754 1.169 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.129 6.915 0.422 1.00 0.00 C ATOM 0 H TRP X 14 3.916 -0.350 0.252 1.00 0.00 H new ATOM 0 HA TRP X 14 2.459 2.025 0.846 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.869 1.743 0.056 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.272 1.296 -1.530 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.196 3.348 -2.806 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.649 5.868 -2.870 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.250 3.643 1.365 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.123 7.744 -1.300 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.266 5.804 2.051 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.696 7.856 0.728 1.00 0.00 H new ATOM 221 N PRO X 15 1.591 0.808 -2.100 1.00 0.00 N ATOM 222 CA PRO X 15 0.485 0.879 -3.099 1.00 0.00 C ATOM 223 C PRO X 15 -0.790 0.244 -2.527 1.00 0.00 C ATOM 224 O PRO X 15 -1.881 0.634 -2.892 1.00 0.00 O ATOM 225 CB PRO X 15 1.026 0.104 -4.300 1.00 0.00 C ATOM 226 CG PRO X 15 2.044 -0.825 -3.732 1.00 0.00 C ATOM 227 CD PRO X 15 2.630 -0.146 -2.523 1.00 0.00 C ATOM 0 HA PRO X 15 0.207 1.898 -3.369 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.231 -0.443 -4.807 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.470 0.775 -5.035 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.588 -1.776 -3.457 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.820 -1.043 -4.466 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.855 -0.864 -1.734 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.562 0.364 -2.766 1.00 0.00 H new ATOM 235 N LEU X 16 -0.661 -0.714 -1.631 1.00 0.00 N ATOM 236 CA LEU X 16 -1.868 -1.360 -1.024 1.00 0.00 C ATOM 237 C LEU X 16 -2.611 -0.324 -0.179 1.00 0.00 C ATOM 238 O LEU X 16 -3.821 -0.236 -0.233 1.00 0.00 O ATOM 239 CB LEU X 16 -1.345 -2.525 -0.169 1.00 0.00 C ATOM 240 CG LEU X 16 -1.390 -3.848 -0.950 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.843 -4.257 -1.210 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.660 -3.704 -2.292 1.00 0.00 C ATOM 0 H LEU X 16 0.233 -1.074 -1.296 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.569 -1.732 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.322 -2.319 0.145 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.945 -2.613 0.737 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.896 -4.614 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.863 -5.196 -1.764 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.360 -4.385 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.341 -3.481 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.701 -4.650 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.140 -2.926 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.381 -3.434 -2.113 1.00 0.00 H new ATOM 254 N LEU X 17 -1.886 0.466 0.577 1.00 0.00 N ATOM 255 CA LEU X 17 -2.529 1.527 1.417 1.00 0.00 C ATOM 256 C LEU X 17 -3.189 2.534 0.473 1.00 0.00 C ATOM 257 O LEU X 17 -4.291 2.989 0.712 1.00 0.00 O ATOM 258 CB LEU X 17 -1.403 2.188 2.225 1.00 0.00 C ATOM 259 CG LEU X 17 -1.151 1.408 3.520 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.166 1.871 4.145 1.00 0.00 C ATOM 261 CD2 LEU X 17 -2.293 1.669 4.508 1.00 0.00 C ATOM 0 H LEU X 17 -0.870 0.421 0.649 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.288 1.132 2.093 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.491 2.223 1.630 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.670 3.218 2.459 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.098 0.343 3.294 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.346 1.317 5.066 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.983 1.690 3.447 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.108 2.936 4.368 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.112 1.114 5.428 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -2.344 2.735 4.732 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -3.236 1.345 4.068 1.00 0.00 H new ATOM 273 N LEU X 18 -2.516 2.852 -0.607 1.00 0.00 N ATOM 274 CA LEU X 18 -3.071 3.804 -1.621 1.00 0.00 C ATOM 275 C LEU X 18 -4.345 3.170 -2.201 1.00 0.00 C ATOM 276 O LEU X 18 -5.354 3.830 -2.375 1.00 0.00 O ATOM 277 CB LEU X 18 -1.971 3.949 -2.686 1.00 0.00 C ATOM 278 CG LEU X 18 -1.321 5.332 -2.581 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.529 5.440 -1.274 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.369 5.538 -3.762 1.00 0.00 C ATOM 0 H LEU X 18 -1.591 2.486 -0.832 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.334 4.782 -1.218 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.218 3.173 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.396 3.812 -3.681 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.101 6.094 -2.595 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.070 6.426 -1.207 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.201 5.294 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.248 4.676 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.094 6.522 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.405 4.770 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.927 5.469 -4.696 1.00 0.00 H new ATOM 292 N LEU X 19 -4.292 1.878 -2.471 1.00 0.00 N ATOM 293 CA LEU X 19 -5.482 1.146 -3.011 1.00 0.00 C ATOM 294 C LEU X 19 -6.574 1.146 -1.939 1.00 0.00 C ATOM 295 O LEU X 19 -7.741 1.311 -2.234 1.00 0.00 O ATOM 296 CB LEU X 19 -5.000 -0.284 -3.297 1.00 0.00 C ATOM 297 CG LEU X 19 -5.338 -0.677 -4.738 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.205 -1.527 -5.319 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.636 -1.488 -4.752 1.00 0.00 C ATOM 0 H LEU X 19 -3.463 1.299 -2.337 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.889 1.602 -3.913 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.924 -0.352 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.470 -0.980 -2.602 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.461 0.224 -5.339 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.448 -1.805 -6.344 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.278 -0.954 -5.309 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.081 -2.428 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.879 -1.769 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.510 -2.388 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.446 -0.886 -4.340 1.00 0.00 H new ATOM 311 N LEU X 20 -6.176 0.974 -0.699 1.00 0.00 N ATOM 312 CA LEU X 20 -7.142 0.967 0.447 1.00 0.00 C ATOM 313 C LEU X 20 -7.840 2.332 0.532 1.00 0.00 C ATOM 314 O LEU X 20 -9.032 2.404 0.768 1.00 0.00 O ATOM 315 CB LEU X 20 -6.294 0.708 1.703 1.00 0.00 C ATOM 316 CG LEU X 20 -6.727 -0.602 2.364 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.693 -1.007 3.417 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.093 -0.414 3.033 1.00 0.00 C ATOM 0 H LEU X 20 -5.202 0.835 -0.429 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.917 0.209 0.334 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.238 0.659 1.436 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.407 1.534 2.405 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.801 -1.383 1.607 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -6.000 -1.940 3.889 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.722 -1.144 2.940 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.619 -0.226 4.173 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.400 -1.348 3.503 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.023 0.367 3.790 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.829 -0.127 2.282 1.00 0.00 H new ATOM 330 N LEU X 21 -7.103 3.405 0.331 1.00 0.00 N ATOM 331 CA LEU X 21 -7.704 4.779 0.382 1.00 0.00 C ATOM 332 C LEU X 21 -8.765 4.929 -0.719 1.00 0.00 C ATOM 333 O LEU X 21 -9.784 5.566 -0.528 1.00 0.00 O ATOM 334 CB LEU X 21 -6.525 5.743 0.160 1.00 0.00 C ATOM 335 CG LEU X 21 -6.875 7.192 0.550 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.706 7.855 -0.553 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.658 7.231 1.869 1.00 0.00 C ATOM 0 H LEU X 21 -6.103 3.385 0.132 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.207 4.982 1.328 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.669 5.408 0.746 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.226 5.713 -0.888 1.00 0.00 H new ATOM 0 HG LEU X 21 -5.940 7.738 0.678 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.945 8.878 -0.263 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.136 7.865 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -8.629 7.294 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.893 8.265 2.122 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -8.583 6.665 1.760 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.055 6.791 2.663 1.00 0.00 H new ATOM 349 N ALA X 22 -8.521 4.334 -1.860 1.00 0.00 N ATOM 350 CA ALA X 22 -9.488 4.408 -2.996 1.00 0.00 C ATOM 351 C ALA X 22 -10.149 3.034 -3.202 1.00 0.00 C ATOM 352 O ALA X 22 -10.178 2.506 -4.300 1.00 0.00 O ATOM 353 CB ALA X 22 -8.640 4.818 -4.206 1.00 0.00 C ATOM 0 H ALA X 22 -7.679 3.792 -2.054 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.298 5.117 -2.825 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.277 4.895 -5.087 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.171 5.782 -4.012 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.869 4.068 -4.381 1.00 0.00 H new ATOM 359 N LEU X 23 -10.679 2.457 -2.146 1.00 0.00 N ATOM 360 CA LEU X 23 -11.344 1.120 -2.250 1.00 0.00 C ATOM 361 C LEU X 23 -12.833 1.220 -1.871 1.00 0.00 C ATOM 362 O LEU X 23 -13.173 1.753 -0.830 1.00 0.00 O ATOM 363 CB LEU X 23 -10.606 0.217 -1.266 1.00 0.00 C ATOM 364 CG LEU X 23 -10.923 -1.255 -1.561 1.00 0.00 C ATOM 365 CD1 LEU X 23 -9.626 -2.022 -1.817 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.645 -1.871 -0.361 1.00 0.00 C ATOM 0 H LEU X 23 -10.678 2.861 -1.209 1.00 0.00 H new ATOM 0 HA LEU X 23 -11.303 0.732 -3.268 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.532 0.387 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.899 0.463 -0.245 1.00 0.00 H new ATOM 0 HG LEU X 23 -11.559 -1.315 -2.444 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -9.856 -3.067 -2.026 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -9.108 -1.587 -2.672 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -8.987 -1.961 -0.936 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.871 -2.917 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.007 -1.806 0.520 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -12.573 -1.329 -0.177 1.00 0.00 H new ATOM 378 N PRO X 24 -13.666 0.701 -2.742 1.00 0.00 N ATOM 379 CA PRO X 24 -15.139 0.719 -2.527 1.00 0.00 C ATOM 380 C PRO X 24 -15.670 -0.274 -1.459 1.00 0.00 C ATOM 381 O PRO X 24 -16.416 0.168 -0.601 1.00 0.00 O ATOM 382 CB PRO X 24 -15.697 0.499 -3.934 1.00 0.00 C ATOM 383 CG PRO X 24 -14.621 -0.191 -4.712 1.00 0.00 C ATOM 384 CD PRO X 24 -13.307 0.055 -4.013 1.00 0.00 C ATOM 0 HA PRO X 24 -15.472 1.657 -2.083 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.603 -0.107 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -15.964 1.448 -4.399 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -14.824 -1.260 -4.776 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.586 0.189 -5.733 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -12.770 -0.878 -3.843 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.656 0.694 -4.610 1.00 0.00 H new ATOM 392 N PRO X 25 -15.322 -1.553 -1.492 1.00 0.00 N ATOM 393 CA PRO X 25 -15.844 -2.496 -0.455 1.00 0.00 C ATOM 394 C PRO X 25 -15.195 -2.234 0.917 1.00 0.00 C ATOM 395 O PRO X 25 -14.429 -1.304 1.090 1.00 0.00 O ATOM 396 CB PRO X 25 -15.465 -3.877 -0.990 1.00 0.00 C ATOM 397 CG PRO X 25 -14.292 -3.636 -1.874 1.00 0.00 C ATOM 398 CD PRO X 25 -14.447 -2.254 -2.442 1.00 0.00 C ATOM 0 HA PRO X 25 -16.917 -2.388 -0.294 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -15.214 -4.560 -0.178 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -16.290 -4.327 -1.542 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -13.362 -3.720 -1.312 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -14.251 -4.378 -2.671 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -13.483 -1.754 -2.535 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -14.888 -2.283 -3.438 1.00 0.00 H new ATOM 406 N ARG X 26 -15.506 -3.059 1.891 1.00 0.00 N ATOM 407 CA ARG X 26 -14.926 -2.889 3.266 1.00 0.00 C ATOM 408 C ARG X 26 -15.069 -4.182 4.086 1.00 0.00 C ATOM 409 O ARG X 26 -14.117 -4.616 4.706 1.00 0.00 O ATOM 410 CB ARG X 26 -15.665 -1.715 3.944 1.00 0.00 C ATOM 411 CG ARG X 26 -17.171 -1.715 3.635 1.00 0.00 C ATOM 412 CD ARG X 26 -17.764 -0.338 3.962 1.00 0.00 C ATOM 413 NE ARG X 26 -17.364 0.565 2.836 1.00 0.00 N ATOM 414 CZ ARG X 26 -17.649 1.841 2.892 1.00 0.00 C ATOM 415 NH1 ARG X 26 -18.808 2.267 2.456 1.00 0.00 N ATOM 416 NH2 ARG X 26 -16.776 2.683 3.383 1.00 0.00 N ATOM 0 H ARG X 26 -16.142 -3.850 1.792 1.00 0.00 H new ATOM 0 HA ARG X 26 -13.859 -2.673 3.203 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -15.518 -1.771 5.023 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -15.228 -0.773 3.611 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -17.337 -1.953 2.584 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -17.672 -2.486 4.220 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -18.849 -0.392 4.051 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -17.384 0.034 4.914 1.00 0.00 H new ATOM 0 HE ARG X 26 -16.871 0.186 2.028 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -19.484 1.605 2.075 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -19.035 3.261 2.498 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -15.875 2.344 3.721 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -16.996 3.678 3.427 1.00 0.00 H new ATOM 430 N ALA X 27 -16.240 -4.794 4.093 1.00 0.00 N ATOM 431 CA ALA X 27 -16.475 -6.066 4.864 1.00 0.00 C ATOM 432 C ALA X 27 -16.053 -5.927 6.339 1.00 0.00 C ATOM 433 O ALA X 27 -15.323 -6.751 6.867 1.00 0.00 O ATOM 434 CB ALA X 27 -15.644 -7.136 4.147 1.00 0.00 C ATOM 0 H ALA X 27 -17.058 -4.456 3.585 1.00 0.00 H new ATOM 0 HA ALA X 27 -17.534 -6.324 4.888 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -15.766 -8.093 4.655 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -15.981 -7.227 3.115 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -14.592 -6.850 4.161 1.00 0.00 H new ATOM 440 N TYR X 28 -16.508 -4.890 7.006 1.00 0.00 N ATOM 441 CA TYR X 28 -16.142 -4.687 8.445 1.00 0.00 C ATOM 442 C TYR X 28 -17.196 -3.830 9.163 1.00 0.00 C ATOM 443 O TYR X 28 -17.697 -4.220 10.201 1.00 0.00 O ATOM 444 CB TYR X 28 -14.784 -3.975 8.428 1.00 0.00 C ATOM 445 CG TYR X 28 -13.982 -4.391 9.638 1.00 0.00 C ATOM 446 CD1 TYR X 28 -14.189 -3.752 10.868 1.00 0.00 C ATOM 447 CD2 TYR X 28 -13.033 -5.414 9.531 1.00 0.00 C ATOM 448 CE1 TYR X 28 -13.446 -4.138 11.988 1.00 0.00 C ATOM 449 CE2 TYR X 28 -12.290 -5.800 10.652 1.00 0.00 C ATOM 450 CZ TYR X 28 -12.497 -5.162 11.880 1.00 0.00 C ATOM 451 OH TYR X 28 -11.765 -5.543 12.986 1.00 0.00 O ATOM 0 H TYR X 28 -17.119 -4.174 6.613 1.00 0.00 H new ATOM 0 HA TYR X 28 -16.094 -5.634 8.983 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -14.242 -4.225 7.516 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -14.928 -2.895 8.428 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -14.921 -2.963 10.951 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -12.874 -5.906 8.583 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -13.604 -3.646 12.936 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -11.558 -6.589 10.570 1.00 0.00 H new ATOM 0 HH TYR X 28 -11.152 -6.267 12.739 1.00 0.00 H new ATOM 461 N ALA X 29 -17.520 -2.673 8.617 1.00 0.00 N ATOM 462 CA ALA X 29 -18.535 -1.751 9.237 1.00 0.00 C ATOM 463 C ALA X 29 -18.097 -1.305 10.651 1.00 0.00 C ATOM 464 O ALA X 29 -16.899 -1.222 10.885 1.00 0.00 O ATOM 465 CB ALA X 29 -19.852 -2.545 9.263 1.00 0.00 C ATOM 466 OXT ALA X 29 -18.959 -1.046 11.477 1.00 0.00 O ATOM 0 H ALA X 29 -17.114 -2.324 7.749 1.00 0.00 H new ATOM 0 HA ALA X 29 -18.646 -0.829 8.667 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -20.638 -1.932 9.704 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -20.132 -2.818 8.246 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -19.720 -3.449 9.858 1.00 0.00 H new TER 472 ALA X 29