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+ -106:sc= 0.0151 (180deg=0) USER MOD Single : X 8 TYR OH : rot 30: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 23.426 -0.885 0.224 1.00 0.00 N ATOM 2 CA ARG X 1 22.594 -2.083 0.568 1.00 0.00 C ATOM 3 C ARG X 1 21.122 -1.683 0.731 1.00 0.00 C ATOM 4 O ARG X 1 20.819 -0.610 1.222 1.00 0.00 O ATOM 5 CB ARG X 1 23.149 -2.613 1.898 1.00 0.00 C ATOM 6 CG ARG X 1 24.437 -3.407 1.651 1.00 0.00 C ATOM 7 CD ARG X 1 24.211 -4.887 1.978 1.00 0.00 C ATOM 8 NE ARG X 1 25.577 -5.466 2.143 1.00 0.00 N ATOM 9 CZ ARG X 1 26.285 -5.796 1.094 1.00 0.00 C ATOM 10 NH1 ARG X 1 26.144 -6.980 0.558 1.00 0.00 N ATOM 11 NH2 ARG X 1 27.132 -4.935 0.586 1.00 0.00 N ATOM 0 H1 ARG X 1 23.694 -0.925 -0.780 1.00 0.00 H new ATOM 0 H2 ARG X 1 22.878 -0.019 0.402 1.00 0.00 H new ATOM 0 H3 ARG X 1 24.284 -0.878 0.811 1.00 0.00 H new ATOM 0 HA ARG X 1 22.639 -2.838 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG X 1 23.349 -1.782 2.575 1.00 0.00 H new ATOM 0 HB3 ARG X 1 22.408 -3.248 2.383 1.00 0.00 H new ATOM 0 HG2 ARG X 1 24.747 -3.299 0.612 1.00 0.00 H new ATOM 0 HG3 ARG X 1 25.243 -3.009 2.267 1.00 0.00 H new ATOM 0 HD2 ARG X 1 23.622 -5.003 2.888 1.00 0.00 H new ATOM 0 HD3 ARG X 1 23.665 -5.388 1.178 1.00 0.00 H new ATOM 0 HE ARG X 1 25.960 -5.605 3.078 1.00 0.00 H new ATOM 0 HH11 ARG X 1 25.482 -7.645 0.958 1.00 0.00 H new ATOM 0 HH12 ARG X 1 26.696 -7.238 -0.260 1.00 0.00 H new ATOM 0 HH21 ARG X 1 27.237 -4.013 1.009 1.00 0.00 H new ATOM 0 HH22 ARG X 1 27.687 -5.187 -0.232 1.00 0.00 H new ATOM 27 N LEU X 2 20.215 -2.544 0.328 1.00 0.00 N ATOM 28 CA LEU X 2 18.753 -2.240 0.458 1.00 0.00 C ATOM 29 C LEU X 2 18.130 -3.030 1.628 1.00 0.00 C ATOM 30 O LEU X 2 16.949 -3.325 1.607 1.00 0.00 O ATOM 31 CB LEU X 2 18.130 -2.631 -0.897 1.00 0.00 C ATOM 32 CG LEU X 2 18.183 -4.153 -1.117 1.00 0.00 C ATOM 33 CD1 LEU X 2 16.763 -4.706 -1.256 1.00 0.00 C ATOM 34 CD2 LEU X 2 18.970 -4.459 -2.395 1.00 0.00 C ATOM 0 H LEU X 2 20.427 -3.451 -0.088 1.00 0.00 H new ATOM 0 HA LEU X 2 18.571 -1.189 0.683 1.00 0.00 H new ATOM 0 HB2 LEU X 2 17.095 -2.291 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU X 2 18.661 -2.126 -1.704 1.00 0.00 H new ATOM 0 HG LEU X 2 18.673 -4.620 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU X 2 16.806 -5.784 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU X 2 16.199 -4.493 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU X 2 16.271 -4.236 -2.108 1.00 0.00 H new ATOM 0 HD21 LEU X 2 19.007 -5.537 -2.550 1.00 0.00 H new ATOM 0 HD22 LEU X 2 18.480 -3.987 -3.246 1.00 0.00 H new ATOM 0 HD23 LEU X 2 19.984 -4.071 -2.299 1.00 0.00 H new ATOM 46 N VAL X 3 18.927 -3.362 2.635 1.00 0.00 N ATOM 47 CA VAL X 3 18.465 -4.132 3.849 1.00 0.00 C ATOM 48 C VAL X 3 17.803 -5.478 3.462 1.00 0.00 C ATOM 49 O VAL X 3 17.736 -5.814 2.295 1.00 0.00 O ATOM 50 CB VAL X 3 17.542 -3.192 4.677 1.00 0.00 C ATOM 51 CG1 VAL X 3 18.021 -1.738 4.602 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.080 -3.252 4.212 1.00 0.00 C ATOM 0 H VAL X 3 19.917 -3.119 2.661 1.00 0.00 H new ATOM 0 HA VAL X 3 19.313 -4.423 4.468 1.00 0.00 H new ATOM 0 HB VAL X 3 17.596 -3.548 5.706 1.00 0.00 H new ATOM 0 HG11 VAL X 3 17.356 -1.105 5.190 1.00 0.00 H new ATOM 0 HG12 VAL X 3 19.034 -1.668 4.998 1.00 0.00 H new ATOM 0 HG13 VAL X 3 18.014 -1.406 3.564 1.00 0.00 H new ATOM 0 HG21 VAL X 3 15.477 -2.579 4.821 1.00 0.00 H new ATOM 0 HG22 VAL X 3 16.018 -2.950 3.167 1.00 0.00 H new ATOM 0 HG23 VAL X 3 15.706 -4.270 4.318 1.00 0.00 H new ATOM 62 N PRO X 4 17.338 -6.227 4.451 1.00 0.00 N ATOM 63 CA PRO X 4 16.690 -7.545 4.167 1.00 0.00 C ATOM 64 C PRO X 4 15.263 -7.364 3.603 1.00 0.00 C ATOM 65 O PRO X 4 14.915 -6.309 3.103 1.00 0.00 O ATOM 66 CB PRO X 4 16.686 -8.236 5.535 1.00 0.00 C ATOM 67 CG PRO X 4 16.719 -7.135 6.541 1.00 0.00 C ATOM 68 CD PRO X 4 17.367 -5.942 5.896 1.00 0.00 C ATOM 0 HA PRO X 4 17.213 -8.125 3.407 1.00 0.00 H new ATOM 0 HB2 PRO X 4 15.797 -8.854 5.659 1.00 0.00 H new ATOM 0 HB3 PRO X 4 17.549 -8.893 5.645 1.00 0.00 H new ATOM 0 HG2 PRO X 4 15.710 -6.889 6.872 1.00 0.00 H new ATOM 0 HG3 PRO X 4 17.278 -7.442 7.425 1.00 0.00 H new ATOM 0 HD2 PRO X 4 16.825 -5.025 6.128 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.389 -5.808 6.251 1.00 0.00 H new ATOM 76 N GLY X 5 14.441 -8.393 3.683 1.00 0.00 N ATOM 77 CA GLY X 5 13.031 -8.336 3.167 1.00 0.00 C ATOM 78 C GLY X 5 12.218 -7.178 3.773 1.00 0.00 C ATOM 79 O GLY X 5 11.201 -6.801 3.219 1.00 0.00 O ATOM 0 H GLY X 5 14.698 -9.290 4.095 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.050 -8.231 2.082 1.00 0.00 H new ATOM 0 HA3 GLY X 5 12.530 -9.279 3.387 1.00 0.00 H new ATOM 83 N ALA X 6 12.643 -6.617 4.890 1.00 0.00 N ATOM 84 CA ALA X 6 11.892 -5.480 5.528 1.00 0.00 C ATOM 85 C ALA X 6 11.618 -4.359 4.513 1.00 0.00 C ATOM 86 O ALA X 6 10.545 -3.782 4.493 1.00 0.00 O ATOM 87 CB ALA X 6 12.793 -4.978 6.660 1.00 0.00 C ATOM 0 H ALA X 6 13.485 -6.902 5.389 1.00 0.00 H new ATOM 0 HA ALA X 6 10.919 -5.803 5.898 1.00 0.00 H new ATOM 0 HB1 ALA X 6 12.307 -4.146 7.170 1.00 0.00 H new ATOM 0 HB2 ALA X 6 12.970 -5.786 7.370 1.00 0.00 H new ATOM 0 HB3 ALA X 6 13.745 -4.644 6.247 1.00 0.00 H new ATOM 93 N ALA X 7 12.581 -4.063 3.673 1.00 0.00 N ATOM 94 CA ALA X 7 12.403 -2.991 2.638 1.00 0.00 C ATOM 95 C ALA X 7 11.401 -3.452 1.576 1.00 0.00 C ATOM 96 O ALA X 7 10.574 -2.682 1.131 1.00 0.00 O ATOM 97 CB ALA X 7 13.785 -2.758 2.018 1.00 0.00 C ATOM 0 H ALA X 7 13.492 -4.522 3.659 1.00 0.00 H new ATOM 0 HA ALA X 7 12.013 -2.071 3.073 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.715 -1.984 1.254 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.483 -2.441 2.793 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.141 -3.683 1.565 1.00 0.00 H new ATOM 103 N TYR X 8 11.470 -4.699 1.182 1.00 0.00 N ATOM 104 CA TYR X 8 10.520 -5.240 0.150 1.00 0.00 C ATOM 105 C TYR X 8 9.071 -5.074 0.625 1.00 0.00 C ATOM 106 O TYR X 8 8.179 -4.827 -0.165 1.00 0.00 O ATOM 107 CB TYR X 8 10.872 -6.724 -0.023 1.00 0.00 C ATOM 108 CG TYR X 8 12.090 -6.866 -0.907 1.00 0.00 C ATOM 109 CD1 TYR X 8 11.948 -6.874 -2.300 1.00 0.00 C ATOM 110 CD2 TYR X 8 13.361 -6.989 -0.333 1.00 0.00 C ATOM 111 CE1 TYR X 8 13.077 -7.006 -3.117 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.488 -7.121 -1.150 1.00 0.00 C ATOM 113 CZ TYR X 8 14.347 -7.130 -2.542 1.00 0.00 C ATOM 114 OH TYR X 8 15.457 -7.260 -3.351 1.00 0.00 O ATOM 0 H TYR X 8 12.149 -5.375 1.532 1.00 0.00 H new ATOM 0 HA TYR X 8 10.609 -4.706 -0.796 1.00 0.00 H new ATOM 0 HB2 TYR X 8 11.064 -7.177 0.950 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.029 -7.257 -0.462 1.00 0.00 H new ATOM 0 HD1 TYR X 8 10.968 -6.778 -2.744 1.00 0.00 H new ATOM 0 HD2 TYR X 8 13.471 -6.982 0.741 1.00 0.00 H new ATOM 0 HE1 TYR X 8 12.968 -7.012 -4.191 1.00 0.00 H new ATOM 0 HE2 TYR X 8 15.468 -7.216 -0.706 1.00 0.00 H new ATOM 0 HH TYR X 8 15.300 -6.794 -4.199 1.00 0.00 H new ATOM 124 N ALA X 9 8.845 -5.196 1.910 1.00 0.00 N ATOM 125 CA ALA X 9 7.466 -5.035 2.472 1.00 0.00 C ATOM 126 C ALA X 9 7.105 -3.547 2.515 1.00 0.00 C ATOM 127 O ALA X 9 6.026 -3.151 2.119 1.00 0.00 O ATOM 128 CB ALA X 9 7.518 -5.629 3.883 1.00 0.00 C ATOM 0 H ALA X 9 9.565 -5.403 2.602 1.00 0.00 H new ATOM 0 HA ALA X 9 6.709 -5.536 1.868 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.537 -5.542 4.351 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.801 -6.680 3.825 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.253 -5.088 4.479 1.00 0.00 H new ATOM 134 N LEU X 10 8.016 -2.729 2.985 1.00 0.00 N ATOM 135 CA LEU X 10 7.771 -1.249 3.063 1.00 0.00 C ATOM 136 C LEU X 10 7.617 -0.670 1.648 1.00 0.00 C ATOM 137 O LEU X 10 6.727 0.118 1.387 1.00 0.00 O ATOM 138 CB LEU X 10 9.008 -0.656 3.754 1.00 0.00 C ATOM 139 CG LEU X 10 8.580 0.265 4.904 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.808 0.654 5.728 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.930 1.534 4.343 1.00 0.00 C ATOM 0 H LEU X 10 8.932 -3.026 3.323 1.00 0.00 H new ATOM 0 HA LEU X 10 6.859 -1.015 3.612 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.640 -1.458 4.136 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.604 -0.097 3.033 1.00 0.00 H new ATOM 0 HG LEU X 10 7.862 -0.261 5.533 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.505 1.308 6.545 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.272 -0.244 6.135 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.523 1.175 5.092 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.629 2.183 5.166 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.645 2.059 3.709 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.053 1.264 3.754 1.00 0.00 H new ATOM 153 N TYR X 11 8.478 -1.072 0.741 1.00 0.00 N ATOM 154 CA TYR X 11 8.402 -0.569 -0.669 1.00 0.00 C ATOM 155 C TYR X 11 7.415 -1.403 -1.513 1.00 0.00 C ATOM 156 O TYR X 11 7.373 -1.263 -2.721 1.00 0.00 O ATOM 157 CB TYR X 11 9.831 -0.690 -1.219 1.00 0.00 C ATOM 158 CG TYR X 11 10.668 0.463 -0.713 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.678 1.680 -1.405 1.00 0.00 C ATOM 160 CD2 TYR X 11 11.435 0.315 0.451 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.453 2.747 -0.935 1.00 0.00 C ATOM 162 CE2 TYR X 11 12.208 1.381 0.921 1.00 0.00 C ATOM 163 CZ TYR X 11 12.218 2.597 0.228 1.00 0.00 C ATOM 164 OH TYR X 11 12.981 3.648 0.693 1.00 0.00 O ATOM 0 H TYR X 11 9.235 -1.732 0.919 1.00 0.00 H new ATOM 0 HA TYR X 11 8.035 0.457 -0.707 1.00 0.00 H new ATOM 0 HB2 TYR X 11 10.272 -1.637 -0.908 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.813 -0.689 -2.309 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.088 1.796 -2.302 1.00 0.00 H new ATOM 0 HD2 TYR X 11 11.429 -0.624 0.985 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.461 3.686 -1.469 1.00 0.00 H new ATOM 0 HE2 TYR X 11 12.797 1.266 1.819 1.00 0.00 H new ATOM 0 HH TYR X 11 13.449 3.376 1.510 1.00 0.00 H new ATOM 174 N GLY X 12 6.624 -2.255 -0.894 1.00 0.00 N ATOM 175 CA GLY X 12 5.639 -3.090 -1.648 1.00 0.00 C ATOM 176 C GLY X 12 4.193 -2.757 -1.234 1.00 0.00 C ATOM 177 O GLY X 12 3.262 -3.253 -1.841 1.00 0.00 O ATOM 0 H GLY X 12 6.623 -2.405 0.115 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.761 -2.923 -2.718 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.838 -4.146 -1.465 1.00 0.00 H new ATOM 181 N VAL X 13 3.985 -1.932 -0.224 1.00 0.00 N ATOM 182 CA VAL X 13 2.584 -1.585 0.206 1.00 0.00 C ATOM 183 C VAL X 13 2.133 -0.208 -0.322 1.00 0.00 C ATOM 184 O VAL X 13 1.028 0.219 -0.040 1.00 0.00 O ATOM 185 CB VAL X 13 2.574 -1.612 1.746 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.886 -3.025 2.250 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.605 -0.629 2.323 1.00 0.00 C ATOM 0 H VAL X 13 4.724 -1.486 0.319 1.00 0.00 H new ATOM 0 HA VAL X 13 1.879 -2.305 -0.209 1.00 0.00 H new ATOM 0 HB VAL X 13 1.580 -1.313 2.079 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.876 -3.033 3.340 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.134 -3.719 1.875 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.870 -3.329 1.894 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.576 -0.669 3.412 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.602 -0.902 1.976 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.369 0.382 1.991 1.00 0.00 H new ATOM 197 N TRP X 14 2.961 0.481 -1.080 1.00 0.00 N ATOM 198 CA TRP X 14 2.575 1.826 -1.629 1.00 0.00 C ATOM 199 C TRP X 14 1.329 1.713 -2.533 1.00 0.00 C ATOM 200 O TRP X 14 0.368 2.428 -2.315 1.00 0.00 O ATOM 201 CB TRP X 14 3.797 2.325 -2.418 1.00 0.00 C ATOM 202 CG TRP X 14 3.561 3.702 -2.971 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.083 4.152 -4.135 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.768 4.807 -2.429 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.667 5.452 -4.344 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.856 5.902 -3.323 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.991 4.968 -1.267 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.200 7.109 -3.072 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.330 6.179 -1.013 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.432 7.247 -1.913 1.00 0.00 C ATOM 0 H TRP X 14 3.895 0.166 -1.343 1.00 0.00 H new ATOM 0 HA TRP X 14 2.310 2.523 -0.834 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.673 2.336 -1.769 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.013 1.635 -3.233 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.723 3.585 -4.795 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.928 6.012 -5.156 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.903 4.152 -0.565 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.286 7.930 -3.769 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.738 6.288 -0.116 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.918 8.175 -1.712 1.00 0.00 H new ATOM 221 N PRO X 15 1.368 0.822 -3.512 1.00 0.00 N ATOM 222 CA PRO X 15 0.200 0.648 -4.422 1.00 0.00 C ATOM 223 C PRO X 15 -0.973 0.002 -3.667 1.00 0.00 C ATOM 224 O PRO X 15 -2.114 0.196 -4.037 1.00 0.00 O ATOM 225 CB PRO X 15 0.734 -0.248 -5.538 1.00 0.00 C ATOM 226 CG PRO X 15 1.872 -0.991 -4.926 1.00 0.00 C ATOM 227 CD PRO X 15 2.464 -0.097 -3.871 1.00 0.00 C ATOM 0 HA PRO X 15 -0.190 1.587 -4.813 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.035 -0.931 -5.898 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.062 0.341 -6.394 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.530 -1.929 -4.489 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.617 -1.244 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.801 -0.670 -3.007 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.330 0.446 -4.250 1.00 0.00 H new ATOM 235 N LEU X 16 -0.708 -0.746 -2.613 1.00 0.00 N ATOM 236 CA LEU X 16 -1.815 -1.386 -1.831 1.00 0.00 C ATOM 237 C LEU X 16 -2.651 -0.287 -1.178 1.00 0.00 C ATOM 238 O LEU X 16 -3.863 -0.313 -1.236 1.00 0.00 O ATOM 239 CB LEU X 16 -1.144 -2.270 -0.769 1.00 0.00 C ATOM 240 CG LEU X 16 -1.857 -3.627 -0.647 1.00 0.00 C ATOM 241 CD1 LEU X 16 -3.345 -3.422 -0.335 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.714 -4.413 -1.955 1.00 0.00 C ATOM 0 H LEU X 16 0.231 -0.938 -2.264 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.475 -1.986 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.098 -2.428 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.158 -1.760 0.194 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.397 -4.188 0.166 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.836 -4.391 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.448 -2.881 0.605 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.809 -2.848 -1.137 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.222 -5.373 -1.860 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.161 -3.845 -2.771 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -0.658 -4.581 -2.165 1.00 0.00 H new ATOM 254 N LEU X 17 -2.000 0.677 -0.579 1.00 0.00 N ATOM 255 CA LEU X 17 -2.735 1.810 0.069 1.00 0.00 C ATOM 256 C LEU X 17 -3.469 2.595 -1.022 1.00 0.00 C ATOM 257 O LEU X 17 -4.579 3.048 -0.829 1.00 0.00 O ATOM 258 CB LEU X 17 -1.671 2.672 0.754 1.00 0.00 C ATOM 259 CG LEU X 17 -2.318 3.499 1.868 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.296 2.704 3.175 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.538 4.804 2.052 1.00 0.00 C ATOM 0 H LEU X 17 -0.984 0.730 -0.509 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.473 1.476 0.798 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.886 2.038 1.167 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.199 3.331 0.026 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.350 3.725 1.599 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.757 3.294 3.967 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.851 1.775 3.045 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.265 2.476 3.445 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.998 5.394 2.845 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.506 4.577 2.320 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.554 5.372 1.122 1.00 0.00 H new ATOM 273 N LEU X 18 -2.849 2.727 -2.171 1.00 0.00 N ATOM 274 CA LEU X 18 -3.484 3.448 -3.317 1.00 0.00 C ATOM 275 C LEU X 18 -4.720 2.640 -3.738 1.00 0.00 C ATOM 276 O LEU X 18 -5.770 3.193 -4.007 1.00 0.00 O ATOM 277 CB LEU X 18 -2.423 3.485 -4.427 1.00 0.00 C ATOM 278 CG LEU X 18 -1.855 4.903 -4.551 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.969 5.218 -3.342 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.016 5.010 -5.827 1.00 0.00 C ATOM 0 H LEU X 18 -1.917 2.360 -2.364 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.804 4.463 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.622 2.780 -4.202 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.863 3.175 -5.375 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.681 5.613 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.569 6.227 -3.437 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.560 5.147 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.146 4.504 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.613 6.019 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.195 4.294 -5.784 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.642 4.794 -6.693 1.00 0.00 H new ATOM 292 N LEU X 19 -4.591 1.326 -3.765 1.00 0.00 N ATOM 293 CA LEU X 19 -5.740 0.442 -4.129 1.00 0.00 C ATOM 294 C LEU X 19 -6.787 0.566 -3.019 1.00 0.00 C ATOM 295 O LEU X 19 -7.969 0.671 -3.277 1.00 0.00 O ATOM 296 CB LEU X 19 -5.170 -0.983 -4.196 1.00 0.00 C ATOM 297 CG LEU X 19 -5.628 -1.673 -5.485 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.728 -1.246 -6.647 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.537 -3.192 -5.307 1.00 0.00 C ATOM 0 H LEU X 19 -3.726 0.831 -3.547 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.208 0.704 -5.078 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.081 -0.950 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.501 -1.556 -3.330 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.658 -1.388 -5.701 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.057 -1.739 -7.562 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.788 -0.165 -6.775 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.698 -1.530 -6.432 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.862 -3.686 -6.223 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.506 -3.472 -5.090 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.178 -3.501 -4.481 1.00 0.00 H new ATOM 311 N LEU X 20 -6.329 0.570 -1.786 1.00 0.00 N ATOM 312 CA LEU X 20 -7.236 0.704 -0.601 1.00 0.00 C ATOM 313 C LEU X 20 -7.963 2.054 -0.681 1.00 0.00 C ATOM 314 O LEU X 20 -9.149 2.138 -0.425 1.00 0.00 O ATOM 315 CB LEU X 20 -6.318 0.649 0.629 1.00 0.00 C ATOM 316 CG LEU X 20 -6.349 -0.753 1.246 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.182 -0.907 2.224 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.670 -0.956 1.994 1.00 0.00 C ATOM 0 H LEU X 20 -5.341 0.484 -1.549 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.993 -0.079 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.298 0.907 0.343 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.639 1.386 1.365 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.262 -1.498 0.455 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.204 -1.905 2.663 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.241 -0.765 1.693 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.269 -0.161 3.014 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.690 -1.954 2.432 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.759 -0.211 2.784 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.502 -0.848 1.298 1.00 0.00 H new ATOM 330 N LEU X 21 -7.250 3.102 -1.051 1.00 0.00 N ATOM 331 CA LEU X 21 -7.870 4.461 -1.176 1.00 0.00 C ATOM 332 C LEU X 21 -8.981 4.403 -2.231 1.00 0.00 C ATOM 333 O LEU X 21 -10.028 5.004 -2.080 1.00 0.00 O ATOM 334 CB LEU X 21 -6.726 5.395 -1.615 1.00 0.00 C ATOM 335 CG LEU X 21 -7.027 6.868 -1.287 1.00 0.00 C ATOM 336 CD1 LEU X 21 -8.131 7.405 -2.200 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.461 7.015 0.178 1.00 0.00 C ATOM 0 H LEU X 21 -6.255 3.068 -1.273 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.320 4.814 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.802 5.095 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.562 5.288 -2.687 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.116 7.443 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -8.331 8.448 -1.954 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.811 7.332 -3.239 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.038 6.818 -2.058 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.670 8.063 0.392 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -8.359 6.423 0.352 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.662 6.663 0.831 1.00 0.00 H new ATOM 349 N ALA X 22 -8.751 3.659 -3.284 1.00 0.00 N ATOM 350 CA ALA X 22 -9.770 3.510 -4.367 1.00 0.00 C ATOM 351 C ALA X 22 -10.622 2.249 -4.111 1.00 0.00 C ATOM 352 O ALA X 22 -11.101 1.621 -5.038 1.00 0.00 O ATOM 353 CB ALA X 22 -8.954 3.375 -5.657 1.00 0.00 C ATOM 0 H ALA X 22 -7.887 3.141 -3.441 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.461 4.351 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.630 3.261 -6.505 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.344 4.267 -5.797 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.307 2.500 -5.588 1.00 0.00 H new ATOM 359 N LEU X 23 -10.815 1.879 -2.859 1.00 0.00 N ATOM 360 CA LEU X 23 -11.627 0.674 -2.516 1.00 0.00 C ATOM 361 C LEU X 23 -12.520 0.979 -1.300 1.00 0.00 C ATOM 362 O LEU X 23 -12.070 1.586 -0.343 1.00 0.00 O ATOM 363 CB LEU X 23 -10.609 -0.417 -2.172 1.00 0.00 C ATOM 364 CG LEU X 23 -11.314 -1.761 -1.951 1.00 0.00 C ATOM 365 CD1 LEU X 23 -11.555 -2.452 -3.296 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.433 -2.655 -1.073 1.00 0.00 C ATOM 0 H LEU X 23 -10.434 2.375 -2.053 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.281 0.369 -3.333 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.881 -0.510 -2.978 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.057 -0.137 -1.275 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.272 -1.588 -1.461 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.056 -3.406 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.181 -1.818 -3.924 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -10.600 -2.625 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.930 -3.612 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -9.476 -2.822 -1.568 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -10.265 -2.169 -0.112 1.00 0.00 H new ATOM 378 N PRO X 24 -13.759 0.549 -1.377 1.00 0.00 N ATOM 379 CA PRO X 24 -14.736 0.772 -0.281 1.00 0.00 C ATOM 380 C PRO X 24 -14.656 -0.364 0.759 1.00 0.00 C ATOM 381 O PRO X 24 -14.944 -1.504 0.440 1.00 0.00 O ATOM 382 CB PRO X 24 -16.076 0.773 -1.018 1.00 0.00 C ATOM 383 CG PRO X 24 -15.860 -0.025 -2.270 1.00 0.00 C ATOM 384 CD PRO X 24 -14.375 -0.184 -2.487 1.00 0.00 C ATOM 0 HA PRO X 24 -14.564 1.689 0.283 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.860 0.330 -0.403 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -16.391 1.790 -1.253 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -16.337 -1.001 -2.184 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -16.316 0.478 -3.123 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -14.083 -1.234 -2.479 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -14.069 0.224 -3.450 1.00 0.00 H new ATOM 392 N PRO X 25 -14.266 -0.022 1.972 1.00 0.00 N ATOM 393 CA PRO X 25 -14.153 -1.038 3.057 1.00 0.00 C ATOM 394 C PRO X 25 -15.540 -1.438 3.591 1.00 0.00 C ATOM 395 O PRO X 25 -16.549 -0.850 3.242 1.00 0.00 O ATOM 396 CB PRO X 25 -13.339 -0.325 4.135 1.00 0.00 C ATOM 397 CG PRO X 25 -13.577 1.132 3.909 1.00 0.00 C ATOM 398 CD PRO X 25 -13.895 1.320 2.451 1.00 0.00 C ATOM 0 HA PRO X 25 -13.690 -1.965 2.718 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -13.659 -0.626 5.133 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -12.280 -0.568 4.053 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -14.400 1.486 4.529 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -12.697 1.711 4.187 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.711 2.029 2.312 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -13.036 1.711 1.906 1.00 0.00 H new ATOM 406 N ARG X 26 -15.582 -2.439 4.438 1.00 0.00 N ATOM 407 CA ARG X 26 -16.883 -2.900 5.017 1.00 0.00 C ATOM 408 C ARG X 26 -16.758 -3.083 6.536 1.00 0.00 C ATOM 409 O ARG X 26 -17.534 -2.520 7.287 1.00 0.00 O ATOM 410 CB ARG X 26 -17.194 -4.232 4.322 1.00 0.00 C ATOM 411 CG ARG X 26 -18.678 -4.572 4.493 1.00 0.00 C ATOM 412 CD ARG X 26 -19.519 -3.750 3.507 1.00 0.00 C ATOM 413 NE ARG X 26 -20.730 -3.334 4.274 1.00 0.00 N ATOM 414 CZ ARG X 26 -20.965 -2.067 4.492 1.00 0.00 C ATOM 415 NH1 ARG X 26 -20.462 -1.486 5.552 1.00 0.00 N ATOM 416 NH2 ARG X 26 -21.701 -1.388 3.649 1.00 0.00 N ATOM 0 H ARG X 26 -14.764 -2.960 4.755 1.00 0.00 H new ATOM 0 HA ARG X 26 -17.681 -2.175 4.857 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -16.946 -4.167 3.263 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -16.578 -5.026 4.745 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -18.838 -5.636 4.322 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -18.993 -4.363 5.515 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -18.966 -2.883 3.145 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -19.791 -4.342 2.633 1.00 0.00 H new ATOM 0 HE ARG X 26 -21.375 -4.040 4.629 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -19.889 -2.022 6.204 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -20.643 -0.497 5.726 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -22.089 -1.848 2.825 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -21.887 -0.399 3.816 1.00 0.00 H new ATOM 430 N ALA X 27 -15.796 -3.856 6.987 1.00 0.00 N ATOM 431 CA ALA X 27 -15.612 -4.079 8.456 1.00 0.00 C ATOM 432 C ALA X 27 -14.115 -4.186 8.796 1.00 0.00 C ATOM 433 O ALA X 27 -13.688 -5.129 9.435 1.00 0.00 O ATOM 434 CB ALA X 27 -16.347 -5.391 8.757 1.00 0.00 C ATOM 0 H ALA X 27 -15.126 -4.345 6.394 1.00 0.00 H new ATOM 0 HA ALA X 27 -16.005 -3.257 9.054 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -16.257 -5.623 9.818 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -17.400 -5.286 8.496 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -15.907 -6.198 8.171 1.00 0.00 H new ATOM 440 N TYR X 28 -13.327 -3.218 8.360 1.00 0.00 N ATOM 441 CA TYR X 28 -11.839 -3.176 8.604 1.00 0.00 C ATOM 442 C TYR X 28 -11.081 -4.181 7.712 1.00 0.00 C ATOM 443 O TYR X 28 -10.020 -3.864 7.207 1.00 0.00 O ATOM 444 CB TYR X 28 -11.621 -3.400 10.123 1.00 0.00 C ATOM 445 CG TYR X 28 -10.625 -4.508 10.413 1.00 0.00 C ATOM 446 CD1 TYR X 28 -9.251 -4.272 10.273 1.00 0.00 C ATOM 447 CD2 TYR X 28 -11.079 -5.769 10.819 1.00 0.00 C ATOM 448 CE1 TYR X 28 -8.334 -5.295 10.541 1.00 0.00 C ATOM 449 CE2 TYR X 28 -10.162 -6.791 11.086 1.00 0.00 C ATOM 450 CZ TYR X 28 -8.790 -6.555 10.947 1.00 0.00 C ATOM 451 OH TYR X 28 -7.887 -7.564 11.210 1.00 0.00 O ATOM 0 H TYR X 28 -13.672 -2.423 7.822 1.00 0.00 H new ATOM 0 HA TYR X 28 -11.423 -2.209 8.323 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -11.270 -2.473 10.576 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -12.575 -3.642 10.591 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -8.899 -3.301 9.958 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -12.138 -5.953 10.926 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -7.275 -5.112 10.435 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -10.513 -7.763 11.400 1.00 0.00 H new ATOM 0 HH TYR X 28 -8.370 -8.373 11.481 1.00 0.00 H new ATOM 461 N ALA X 29 -11.603 -5.370 7.515 1.00 0.00 N ATOM 462 CA ALA X 29 -10.910 -6.385 6.660 1.00 0.00 C ATOM 463 C ALA X 29 -11.874 -6.943 5.601 1.00 0.00 C ATOM 464 O ALA X 29 -11.423 -7.176 4.492 1.00 0.00 O ATOM 465 CB ALA X 29 -10.464 -7.484 7.626 1.00 0.00 C ATOM 466 OXT ALA X 29 -13.042 -7.130 5.913 1.00 0.00 O ATOM 0 H ALA X 29 -12.488 -5.682 7.915 1.00 0.00 H new ATOM 0 HA ALA X 29 -10.066 -5.959 6.117 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -9.946 -8.267 7.072 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -9.791 -7.062 8.372 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -11.337 -7.908 8.123 1.00 0.00 H new TER 472 ALA X 29