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 Set 1.1: X 1 ARG N :NH3+ 176:sc= -0.005 (180deg=-0.0284) USER MOD Set 1.2: X 11 TYR OH : rot 15:sc= 0.706 USER MOD Single : X 8 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 12.886 -4.013 -6.542 1.00 0.00 N ATOM 2 CA ARG X 1 12.059 -5.235 -6.813 1.00 0.00 C ATOM 3 C ARG X 1 12.914 -6.521 -6.765 1.00 0.00 C ATOM 4 O ARG X 1 12.612 -7.489 -7.442 1.00 0.00 O ATOM 5 CB ARG X 1 11.479 -5.025 -8.220 1.00 0.00 C ATOM 6 CG ARG X 1 9.949 -5.099 -8.171 1.00 0.00 C ATOM 7 CD ARG X 1 9.361 -4.684 -9.525 1.00 0.00 C ATOM 8 NE ARG X 1 9.527 -3.201 -9.603 1.00 0.00 N ATOM 9 CZ ARG X 1 9.788 -2.630 -10.751 1.00 0.00 C ATOM 10 NH1 ARG X 1 8.808 -2.240 -11.525 1.00 0.00 N ATOM 11 NH2 ARG X 1 11.033 -2.456 -11.116 1.00 0.00 N ATOM 0 H1 ARG X 1 12.296 -3.164 -6.649 1.00 0.00 H new ATOM 0 H2 ARG X 1 13.260 -4.055 -5.573 1.00 0.00 H new ATOM 0 H3 ARG X 1 13.676 -3.972 -7.217 1.00 0.00 H new ATOM 0 HA ARG X 1 11.281 -5.362 -6.060 1.00 0.00 H new ATOM 0 HB2 ARG X 1 11.792 -4.057 -8.611 1.00 0.00 H new ATOM 0 HB3 ARG X 1 11.867 -5.784 -8.899 1.00 0.00 H new ATOM 0 HG2 ARG X 1 9.633 -6.112 -7.923 1.00 0.00 H new ATOM 0 HG3 ARG X 1 9.570 -4.446 -7.385 1.00 0.00 H new ATOM 0 HD2 ARG X 1 9.880 -5.179 -10.345 1.00 0.00 H new ATOM 0 HD3 ARG X 1 8.310 -4.964 -9.598 1.00 0.00 H new ATOM 0 HE ARG X 1 9.437 -2.633 -8.760 1.00 0.00 H new ATOM 0 HH11 ARG X 1 7.841 -2.381 -11.233 1.00 0.00 H new ATOM 0 HH12 ARG X 1 9.011 -1.795 -12.420 1.00 0.00 H new ATOM 0 HH21 ARG X 1 11.791 -2.765 -10.507 1.00 0.00 H new ATOM 0 HH22 ARG X 1 11.245 -2.012 -12.009 1.00 0.00 H new ATOM 27 N LEU X 2 13.970 -6.545 -5.975 1.00 0.00 N ATOM 28 CA LEU X 2 14.834 -7.771 -5.889 1.00 0.00 C ATOM 29 C LEU X 2 15.548 -7.860 -4.523 1.00 0.00 C ATOM 30 O LEU X 2 16.700 -8.250 -4.446 1.00 0.00 O ATOM 31 CB LEU X 2 15.849 -7.617 -7.033 1.00 0.00 C ATOM 32 CG LEU X 2 15.422 -8.471 -8.232 1.00 0.00 C ATOM 33 CD1 LEU X 2 15.269 -7.585 -9.471 1.00 0.00 C ATOM 34 CD2 LEU X 2 16.485 -9.538 -8.503 1.00 0.00 C ATOM 0 H LEU X 2 14.269 -5.767 -5.387 1.00 0.00 H new ATOM 0 HA LEU X 2 14.250 -8.687 -5.978 1.00 0.00 H new ATOM 0 HB2 LEU X 2 15.920 -6.570 -7.329 1.00 0.00 H new ATOM 0 HB3 LEU X 2 16.840 -7.920 -6.694 1.00 0.00 H new ATOM 0 HG LEU X 2 14.469 -8.950 -8.009 1.00 0.00 H new ATOM 0 HD11 LEU X 2 14.965 -8.197 -10.321 1.00 0.00 H new ATOM 0 HD12 LEU X 2 14.512 -6.824 -9.283 1.00 0.00 H new ATOM 0 HD13 LEU X 2 16.221 -7.103 -9.693 1.00 0.00 H new ATOM 0 HD21 LEU X 2 16.182 -10.146 -9.356 1.00 0.00 H new ATOM 0 HD22 LEU X 2 17.437 -9.055 -8.722 1.00 0.00 H new ATOM 0 HD23 LEU X 2 16.594 -10.174 -7.625 1.00 0.00 H new ATOM 46 N VAL X 3 14.878 -7.512 -3.445 1.00 0.00 N ATOM 47 CA VAL X 3 15.519 -7.583 -2.089 1.00 0.00 C ATOM 48 C VAL X 3 14.548 -8.231 -1.083 1.00 0.00 C ATOM 49 O VAL X 3 13.378 -7.886 -1.048 1.00 0.00 O ATOM 50 CB VAL X 3 15.844 -6.143 -1.661 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.811 -6.171 -0.475 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.497 -5.362 -2.810 1.00 0.00 C ATOM 0 H VAL X 3 13.913 -7.181 -3.447 1.00 0.00 H new ATOM 0 HA VAL X 3 16.426 -8.187 -2.119 1.00 0.00 H new ATOM 0 HB VAL X 3 14.912 -5.651 -1.383 1.00 0.00 H new ATOM 0 HG11 VAL X 3 17.043 -5.150 -0.170 1.00 0.00 H new ATOM 0 HG12 VAL X 3 16.350 -6.703 0.358 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.730 -6.680 -0.767 1.00 0.00 H new ATOM 0 HG21 VAL X 3 16.717 -4.346 -2.481 1.00 0.00 H new ATOM 0 HG22 VAL X 3 17.423 -5.856 -3.106 1.00 0.00 H new ATOM 0 HG23 VAL X 3 15.816 -5.328 -3.660 1.00 0.00 H new ATOM 62 N PRO X 4 15.063 -9.151 -0.299 1.00 0.00 N ATOM 63 CA PRO X 4 14.237 -9.861 0.712 1.00 0.00 C ATOM 64 C PRO X 4 14.119 -9.045 2.010 1.00 0.00 C ATOM 65 O PRO X 4 15.031 -9.006 2.817 1.00 0.00 O ATOM 66 CB PRO X 4 15.000 -11.168 0.926 1.00 0.00 C ATOM 67 CG PRO X 4 16.423 -10.879 0.557 1.00 0.00 C ATOM 68 CD PRO X 4 16.454 -9.621 -0.272 1.00 0.00 C ATOM 0 HA PRO X 4 13.208 -10.022 0.392 1.00 0.00 H new ATOM 0 HB2 PRO X 4 14.925 -11.499 1.962 1.00 0.00 H new ATOM 0 HB3 PRO X 4 14.590 -11.965 0.306 1.00 0.00 H new ATOM 0 HG2 PRO X 4 17.030 -10.757 1.454 1.00 0.00 H new ATOM 0 HG3 PRO X 4 16.846 -11.713 -0.003 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.115 -8.874 0.168 1.00 0.00 H new ATOM 0 HD3 PRO X 4 16.823 -9.820 -1.278 1.00 0.00 H new ATOM 76 N GLY X 5 12.993 -8.397 2.206 1.00 0.00 N ATOM 77 CA GLY X 5 12.774 -7.576 3.437 1.00 0.00 C ATOM 78 C GLY X 5 12.782 -6.089 3.076 1.00 0.00 C ATOM 79 O GLY X 5 11.825 -5.380 3.335 1.00 0.00 O ATOM 0 H GLY X 5 12.208 -8.404 1.555 1.00 0.00 H new ATOM 0 HA2 GLY X 5 11.823 -7.843 3.899 1.00 0.00 H new ATOM 0 HA3 GLY X 5 13.554 -7.786 4.169 1.00 0.00 H new ATOM 83 N ALA X 6 13.854 -5.622 2.479 1.00 0.00 N ATOM 84 CA ALA X 6 13.947 -4.175 2.087 1.00 0.00 C ATOM 85 C ALA X 6 12.962 -3.866 0.959 1.00 0.00 C ATOM 86 O ALA X 6 12.264 -2.869 0.993 1.00 0.00 O ATOM 87 CB ALA X 6 15.391 -3.946 1.630 1.00 0.00 C ATOM 0 H ALA X 6 14.673 -6.183 2.245 1.00 0.00 H new ATOM 0 HA ALA X 6 13.693 -3.518 2.919 1.00 0.00 H new ATOM 0 HB1 ALA X 6 15.517 -2.905 1.332 1.00 0.00 H new ATOM 0 HB2 ALA X 6 16.072 -4.174 2.450 1.00 0.00 H new ATOM 0 HB3 ALA X 6 15.612 -4.596 0.783 1.00 0.00 H new ATOM 93 N ALA X 7 12.899 -4.722 -0.026 1.00 0.00 N ATOM 94 CA ALA X 7 11.955 -4.507 -1.168 1.00 0.00 C ATOM 95 C ALA X 7 10.651 -5.296 -0.946 1.00 0.00 C ATOM 96 O ALA X 7 9.921 -5.560 -1.883 1.00 0.00 O ATOM 97 CB ALA X 7 12.701 -5.010 -2.407 1.00 0.00 C ATOM 0 H ALA X 7 13.465 -5.568 -0.091 1.00 0.00 H new ATOM 0 HA ALA X 7 11.667 -3.461 -1.272 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.070 -4.885 -3.287 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.620 -4.439 -2.535 1.00 0.00 H new ATOM 0 HB3 ALA X 7 12.944 -6.065 -2.282 1.00 0.00 H new ATOM 103 N TYR X 8 10.349 -5.662 0.281 1.00 0.00 N ATOM 104 CA TYR X 8 9.098 -6.422 0.583 1.00 0.00 C ATOM 105 C TYR X 8 8.132 -5.499 1.324 1.00 0.00 C ATOM 106 O TYR X 8 7.013 -5.302 0.900 1.00 0.00 O ATOM 107 CB TYR X 8 9.525 -7.604 1.465 1.00 0.00 C ATOM 108 CG TYR X 8 9.347 -8.905 0.716 1.00 0.00 C ATOM 109 CD1 TYR X 8 10.285 -9.298 -0.247 1.00 0.00 C ATOM 110 CD2 TYR X 8 8.240 -9.721 0.989 1.00 0.00 C ATOM 111 CE1 TYR X 8 10.116 -10.506 -0.936 1.00 0.00 C ATOM 112 CE2 TYR X 8 8.073 -10.927 0.299 1.00 0.00 C ATOM 113 CZ TYR X 8 9.010 -11.320 -0.662 1.00 0.00 C ATOM 114 OH TYR X 8 8.845 -12.509 -1.342 1.00 0.00 O ATOM 0 H TYR X 8 10.929 -5.461 1.096 1.00 0.00 H new ATOM 0 HA TYR X 8 8.593 -6.781 -0.314 1.00 0.00 H new ATOM 0 HB2 TYR X 8 10.567 -7.487 1.763 1.00 0.00 H new ATOM 0 HB3 TYR X 8 8.932 -7.618 2.379 1.00 0.00 H new ATOM 0 HD1 TYR X 8 11.138 -8.670 -0.458 1.00 0.00 H new ATOM 0 HD2 TYR X 8 7.516 -9.419 1.732 1.00 0.00 H new ATOM 0 HE1 TYR X 8 10.839 -10.810 -1.679 1.00 0.00 H new ATOM 0 HE2 TYR X 8 7.220 -11.555 0.509 1.00 0.00 H new ATOM 0 HH TYR X 8 8.028 -12.953 -1.032 1.00 0.00 H new ATOM 124 N ALA X 9 8.575 -4.931 2.419 1.00 0.00 N ATOM 125 CA ALA X 9 7.706 -3.999 3.208 1.00 0.00 C ATOM 126 C ALA X 9 7.391 -2.761 2.362 1.00 0.00 C ATOM 127 O ALA X 9 6.274 -2.280 2.348 1.00 0.00 O ATOM 128 CB ALA X 9 8.507 -3.620 4.458 1.00 0.00 C ATOM 0 H ALA X 9 9.509 -5.074 2.804 1.00 0.00 H new ATOM 0 HA ALA X 9 6.757 -4.458 3.486 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.920 -2.939 5.074 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.736 -4.519 5.030 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.435 -3.132 4.161 1.00 0.00 H new ATOM 134 N LEU X 10 8.379 -2.266 1.656 1.00 0.00 N ATOM 135 CA LEU X 10 8.195 -1.063 0.777 1.00 0.00 C ATOM 136 C LEU X 10 7.102 -1.347 -0.263 1.00 0.00 C ATOM 137 O LEU X 10 6.162 -0.587 -0.416 1.00 0.00 O ATOM 138 CB LEU X 10 9.546 -0.861 0.075 1.00 0.00 C ATOM 139 CG LEU X 10 9.857 0.633 -0.045 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.373 0.840 -0.009 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.300 1.165 -1.371 1.00 0.00 C ATOM 0 H LEU X 10 9.324 -2.651 1.651 1.00 0.00 H new ATOM 0 HA LEU X 10 7.896 -0.181 1.343 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.335 -1.361 0.637 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.522 -1.316 -0.915 1.00 0.00 H new ATOM 0 HG LEU X 10 9.396 1.170 0.784 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.597 1.903 -0.094 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.770 0.460 0.932 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.833 0.304 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.521 2.229 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.762 0.630 -2.201 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.221 1.015 -1.399 1.00 0.00 H new ATOM 153 N TYR X 11 7.233 -2.447 -0.969 1.00 0.00 N ATOM 154 CA TYR X 11 6.224 -2.828 -2.010 1.00 0.00 C ATOM 155 C TYR X 11 4.900 -3.291 -1.375 1.00 0.00 C ATOM 156 O TYR X 11 3.894 -3.382 -2.052 1.00 0.00 O ATOM 157 CB TYR X 11 6.875 -3.963 -2.811 1.00 0.00 C ATOM 158 CG TYR X 11 7.669 -3.378 -3.957 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.954 -2.867 -3.731 1.00 0.00 C ATOM 160 CD2 TYR X 11 7.120 -3.345 -5.245 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.687 -2.323 -4.792 1.00 0.00 C ATOM 162 CE2 TYR X 11 7.853 -2.801 -6.304 1.00 0.00 C ATOM 163 CZ TYR X 11 9.137 -2.290 -6.079 1.00 0.00 C ATOM 164 OH TYR X 11 9.858 -1.753 -7.127 1.00 0.00 O ATOM 0 H TYR X 11 8.006 -3.105 -0.866 1.00 0.00 H new ATOM 0 HA TYR X 11 5.967 -1.978 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR X 11 7.527 -4.551 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR X 11 6.110 -4.639 -3.192 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.379 -2.893 -2.738 1.00 0.00 H new ATOM 0 HD2 TYR X 11 6.130 -3.740 -5.420 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.677 -1.929 -4.618 1.00 0.00 H new ATOM 0 HE2 TYR X 11 7.428 -2.775 -7.297 1.00 0.00 H new ATOM 0 HH TYR X 11 10.798 -1.663 -6.865 1.00 0.00 H new ATOM 174 N GLY X 12 4.894 -3.579 -0.096 1.00 0.00 N ATOM 175 CA GLY X 12 3.648 -4.034 0.591 1.00 0.00 C ATOM 176 C GLY X 12 2.838 -2.844 1.134 1.00 0.00 C ATOM 177 O GLY X 12 1.682 -3.004 1.472 1.00 0.00 O ATOM 0 H GLY X 12 5.713 -3.517 0.509 1.00 0.00 H new ATOM 0 HA2 GLY X 12 3.035 -4.605 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY X 12 3.907 -4.704 1.411 1.00 0.00 H new ATOM 181 N VAL X 13 3.415 -1.661 1.230 1.00 0.00 N ATOM 182 CA VAL X 13 2.647 -0.483 1.760 1.00 0.00 C ATOM 183 C VAL X 13 2.330 0.542 0.661 1.00 0.00 C ATOM 184 O VAL X 13 1.341 1.244 0.749 1.00 0.00 O ATOM 185 CB VAL X 13 3.498 0.152 2.879 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.753 -0.864 3.998 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.847 0.651 2.338 1.00 0.00 C ATOM 0 H VAL X 13 4.380 -1.463 0.965 1.00 0.00 H new ATOM 0 HA VAL X 13 1.683 -0.815 2.146 1.00 0.00 H new ATOM 0 HB VAL X 13 2.940 1.002 3.273 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.355 -0.401 4.780 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.801 -1.190 4.418 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.285 -1.725 3.593 1.00 0.00 H new ATOM 0 HG21 VAL X 13 5.424 1.093 3.150 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.401 -0.186 1.914 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.674 1.401 1.566 1.00 0.00 H new ATOM 197 N TRP X 14 3.149 0.635 -0.360 1.00 0.00 N ATOM 198 CA TRP X 14 2.892 1.623 -1.461 1.00 0.00 C ATOM 199 C TRP X 14 1.523 1.386 -2.129 1.00 0.00 C ATOM 200 O TRP X 14 0.729 2.305 -2.182 1.00 0.00 O ATOM 201 CB TRP X 14 4.051 1.473 -2.461 1.00 0.00 C ATOM 202 CG TRP X 14 3.975 2.546 -3.508 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.152 2.342 -4.834 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.705 3.974 -3.350 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.009 3.546 -5.498 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.734 4.581 -4.630 1.00 0.00 C ATOM 207 CE3 TRP X 14 3.443 4.794 -2.238 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.509 5.949 -4.796 1.00 0.00 C ATOM 209 CZ3 TRP X 14 3.217 6.168 -2.402 1.00 0.00 C ATOM 210 CH2 TRP X 14 3.249 6.745 -3.677 1.00 0.00 C ATOM 0 H TRP X 14 3.988 0.068 -0.480 1.00 0.00 H new ATOM 0 HA TRP X 14 2.851 2.639 -1.070 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.004 1.534 -1.936 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.009 0.491 -2.933 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.370 1.392 -5.299 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.096 3.655 -6.508 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.416 4.361 -1.249 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.536 6.389 -5.782 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 3.017 6.785 -1.539 1.00 0.00 H new ATOM 0 HH2 TRP X 14 3.073 7.804 -3.796 1.00 0.00 H new ATOM 221 N PRO X 15 1.269 0.186 -2.619 1.00 0.00 N ATOM 222 CA PRO X 15 -0.040 -0.097 -3.275 1.00 0.00 C ATOM 223 C PRO X 15 -1.160 -0.208 -2.232 1.00 0.00 C ATOM 224 O PRO X 15 -2.274 0.199 -2.497 1.00 0.00 O ATOM 225 CB PRO X 15 0.190 -1.423 -3.997 1.00 0.00 C ATOM 226 CG PRO X 15 1.297 -2.088 -3.247 1.00 0.00 C ATOM 227 CD PRO X 15 2.135 -1.007 -2.617 1.00 0.00 C ATOM 0 HA PRO X 15 -0.354 0.694 -3.956 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.712 -2.035 -3.994 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.462 -1.262 -5.040 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.896 -2.755 -2.484 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.901 -2.699 -3.918 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.434 -1.277 -1.604 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.050 -0.834 -3.184 1.00 0.00 H new ATOM 235 N LEU X 16 -0.880 -0.745 -1.060 1.00 0.00 N ATOM 236 CA LEU X 16 -1.941 -0.872 -0.006 1.00 0.00 C ATOM 237 C LEU X 16 -2.385 0.512 0.466 1.00 0.00 C ATOM 238 O LEU X 16 -3.566 0.760 0.595 1.00 0.00 O ATOM 239 CB LEU X 16 -1.325 -1.684 1.139 1.00 0.00 C ATOM 240 CG LEU X 16 -1.731 -3.156 1.001 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.988 -3.793 -0.177 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.380 -3.906 2.289 1.00 0.00 C ATOM 0 H LEU X 16 0.038 -1.100 -0.791 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.830 -1.372 -0.390 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.239 -1.592 1.120 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.661 -1.292 2.099 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.805 -3.216 0.823 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.281 -4.839 -0.269 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.240 -3.263 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.087 -3.731 -0.006 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.669 -4.952 2.191 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.307 -3.841 2.467 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.915 -3.459 3.127 1.00 0.00 H new ATOM 254 N LEU X 17 -1.455 1.404 0.701 1.00 0.00 N ATOM 255 CA LEU X 17 -1.820 2.792 1.143 1.00 0.00 C ATOM 256 C LEU X 17 -2.613 3.449 0.013 1.00 0.00 C ATOM 257 O LEU X 17 -3.608 4.108 0.246 1.00 0.00 O ATOM 258 CB LEU X 17 -0.492 3.519 1.401 1.00 0.00 C ATOM 259 CG LEU X 17 -0.752 4.912 1.990 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.142 5.131 3.214 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.437 5.978 0.936 1.00 0.00 C ATOM 0 H LEU X 17 -0.454 1.233 0.606 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.433 2.814 2.044 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.122 2.936 2.087 1.00 0.00 H new ATOM 0 HB3 LEU X 17 0.068 3.609 0.470 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.798 4.987 2.287 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.046 6.121 3.629 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.079 4.374 3.966 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.188 5.054 2.919 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.621 6.968 1.353 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.609 5.898 0.639 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.074 5.827 0.064 1.00 0.00 H new ATOM 273 N LEU X 18 -2.180 3.239 -1.206 1.00 0.00 N ATOM 274 CA LEU X 18 -2.896 3.807 -2.392 1.00 0.00 C ATOM 275 C LEU X 18 -4.299 3.182 -2.432 1.00 0.00 C ATOM 276 O LEU X 18 -5.282 3.857 -2.683 1.00 0.00 O ATOM 277 CB LEU X 18 -2.060 3.389 -3.612 1.00 0.00 C ATOM 278 CG LEU X 18 -1.427 4.622 -4.265 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.355 5.215 -3.344 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.779 4.216 -5.592 1.00 0.00 C ATOM 0 H LEU X 18 -1.350 2.691 -1.433 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.008 4.891 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.282 2.690 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.690 2.869 -4.334 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.202 5.368 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.088 6.091 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.809 5.506 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.420 4.470 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.328 5.091 -6.059 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.010 3.466 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.538 3.801 -6.256 1.00 0.00 H new ATOM 292 N LEU X 19 -4.386 1.893 -2.161 1.00 0.00 N ATOM 293 CA LEU X 19 -5.706 1.190 -2.149 1.00 0.00 C ATOM 294 C LEU X 19 -6.531 1.697 -0.964 1.00 0.00 C ATOM 295 O LEU X 19 -7.727 1.845 -1.060 1.00 0.00 O ATOM 296 CB LEU X 19 -5.395 -0.306 -1.985 1.00 0.00 C ATOM 297 CG LEU X 19 -5.979 -1.098 -3.159 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.337 -2.486 -3.203 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.493 -1.244 -2.981 1.00 0.00 C ATOM 0 H LEU X 19 -3.586 1.298 -1.946 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.276 1.370 -3.061 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.317 -0.458 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.812 -0.671 -1.047 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.774 -0.569 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.751 -3.052 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.259 -2.385 -3.332 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.543 -3.012 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.905 -1.808 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.701 -1.772 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.952 -0.256 -2.948 1.00 0.00 H new ATOM 311 N LEU X 20 -5.881 1.963 0.143 1.00 0.00 N ATOM 312 CA LEU X 20 -6.582 2.472 1.366 1.00 0.00 C ATOM 313 C LEU X 20 -7.116 3.890 1.108 1.00 0.00 C ATOM 314 O LEU X 20 -8.213 4.220 1.517 1.00 0.00 O ATOM 315 CB LEU X 20 -5.517 2.483 2.479 1.00 0.00 C ATOM 316 CG LEU X 20 -5.837 1.444 3.565 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.237 1.679 4.136 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.755 0.031 2.977 1.00 0.00 C ATOM 0 H LEU X 20 -4.874 1.847 0.253 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.435 1.852 1.641 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.537 2.274 2.050 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.465 3.476 2.926 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.106 1.547 4.367 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.447 0.934 4.904 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.289 2.676 4.574 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -7.974 1.595 3.338 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -5.983 -0.700 3.753 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.474 -0.067 2.164 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.749 -0.147 2.596 1.00 0.00 H new ATOM 330 N LEU X 21 -6.347 4.721 0.428 1.00 0.00 N ATOM 331 CA LEU X 21 -6.789 6.125 0.119 1.00 0.00 C ATOM 332 C LEU X 21 -8.134 6.120 -0.628 1.00 0.00 C ATOM 333 O LEU X 21 -8.932 7.030 -0.495 1.00 0.00 O ATOM 334 CB LEU X 21 -5.675 6.721 -0.750 1.00 0.00 C ATOM 335 CG LEU X 21 -5.800 8.249 -0.782 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.884 8.859 0.281 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.388 8.765 -2.162 1.00 0.00 C ATOM 0 H LEU X 21 -5.422 4.481 0.071 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.945 6.711 1.025 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.701 6.435 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.738 6.321 -1.762 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.833 8.532 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.973 9.945 0.258 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.174 8.492 1.265 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.851 8.575 0.078 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.477 9.851 -2.186 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.355 8.481 -2.363 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.038 8.331 -2.922 1.00 0.00 H new ATOM 349 N ALA X 22 -8.375 5.088 -1.396 1.00 0.00 N ATOM 350 CA ALA X 22 -9.648 4.949 -2.165 1.00 0.00 C ATOM 351 C ALA X 22 -10.087 3.478 -2.080 1.00 0.00 C ATOM 352 O ALA X 22 -10.311 2.819 -3.082 1.00 0.00 O ATOM 353 CB ALA X 22 -9.297 5.356 -3.602 1.00 0.00 C ATOM 0 H ALA X 22 -7.723 4.314 -1.525 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.465 5.564 -1.788 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.185 5.279 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.934 6.384 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.522 4.694 -3.988 1.00 0.00 H new ATOM 359 N LEU X 23 -10.192 2.960 -0.872 1.00 0.00 N ATOM 360 CA LEU X 23 -10.592 1.532 -0.675 1.00 0.00 C ATOM 361 C LEU X 23 -12.101 1.324 -0.890 1.00 0.00 C ATOM 362 O LEU X 23 -12.909 2.108 -0.427 1.00 0.00 O ATOM 363 CB LEU X 23 -10.142 1.157 0.754 1.00 0.00 C ATOM 364 CG LEU X 23 -11.128 1.659 1.820 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.101 0.540 2.207 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.351 2.090 3.064 1.00 0.00 C ATOM 0 H LEU X 23 -10.015 3.475 -0.010 1.00 0.00 H new ATOM 0 HA LEU X 23 -10.117 0.883 -1.411 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.046 0.074 0.831 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -9.155 1.579 0.946 1.00 0.00 H new ATOM 0 HG LEU X 23 -11.688 2.502 1.415 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.795 0.907 2.963 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.659 0.222 1.326 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -11.542 -0.306 2.607 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.048 2.447 3.823 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -9.792 1.241 3.456 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.659 2.890 2.802 1.00 0.00 H new ATOM 378 N PRO X 24 -12.423 0.262 -1.593 1.00 0.00 N ATOM 379 CA PRO X 24 -13.835 -0.086 -1.890 1.00 0.00 C ATOM 380 C PRO X 24 -14.409 -1.018 -0.804 1.00 0.00 C ATOM 381 O PRO X 24 -13.662 -1.709 -0.130 1.00 0.00 O ATOM 382 CB PRO X 24 -13.724 -0.806 -3.233 1.00 0.00 C ATOM 383 CG PRO X 24 -12.327 -1.352 -3.294 1.00 0.00 C ATOM 384 CD PRO X 24 -11.514 -0.720 -2.190 1.00 0.00 C ATOM 0 HA PRO X 24 -14.502 0.775 -1.916 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.460 -1.607 -3.309 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -13.912 -0.121 -4.060 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -12.339 -2.436 -3.182 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -11.879 -1.137 -4.264 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -11.192 -1.461 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -10.614 -0.244 -2.580 1.00 0.00 H new ATOM 392 N PRO X 25 -15.718 -1.018 -0.669 1.00 0.00 N ATOM 393 CA PRO X 25 -16.381 -1.883 0.343 1.00 0.00 C ATOM 394 C PRO X 25 -16.270 -3.360 -0.062 1.00 0.00 C ATOM 395 O PRO X 25 -16.205 -3.693 -1.234 1.00 0.00 O ATOM 396 CB PRO X 25 -17.832 -1.403 0.340 1.00 0.00 C ATOM 397 CG PRO X 25 -18.030 -0.798 -1.009 1.00 0.00 C ATOM 398 CD PRO X 25 -16.702 -0.232 -1.428 1.00 0.00 C ATOM 0 HA PRO X 25 -15.930 -1.814 1.333 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.522 -2.229 0.508 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -18.009 -0.674 1.131 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -18.374 -1.547 -1.722 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -18.790 -0.017 -0.975 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -16.548 -0.332 -2.502 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.630 0.830 -1.193 1.00 0.00 H new ATOM 406 N ARG X 26 -16.246 -4.237 0.909 1.00 0.00 N ATOM 407 CA ARG X 26 -16.137 -5.701 0.620 1.00 0.00 C ATOM 408 C ARG X 26 -17.064 -6.497 1.549 1.00 0.00 C ATOM 409 O ARG X 26 -18.006 -7.113 1.089 1.00 0.00 O ATOM 410 CB ARG X 26 -14.663 -6.054 0.867 1.00 0.00 C ATOM 411 CG ARG X 26 -13.983 -6.414 -0.458 1.00 0.00 C ATOM 412 CD ARG X 26 -12.558 -5.843 -0.489 1.00 0.00 C ATOM 413 NE ARG X 26 -12.612 -4.668 -1.411 1.00 0.00 N ATOM 414 CZ ARG X 26 -12.574 -4.845 -2.706 1.00 0.00 C ATOM 415 NH1 ARG X 26 -11.433 -5.089 -3.300 1.00 0.00 N ATOM 416 NH2 ARG X 26 -13.682 -4.774 -3.400 1.00 0.00 N ATOM 0 H ARG X 26 -16.298 -4.000 1.900 1.00 0.00 H new ATOM 0 HA ARG X 26 -16.438 -5.945 -0.399 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -14.151 -5.211 1.331 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -14.592 -6.891 1.561 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -13.952 -7.497 -0.578 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -14.561 -6.017 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -12.235 -5.544 0.508 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -11.846 -6.587 -0.845 1.00 0.00 H new ATOM 0 HE ARG X 26 -12.679 -3.725 -1.029 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -10.574 -5.141 -2.753 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -11.403 -5.227 -4.310 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -14.567 -4.582 -2.930 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -13.660 -4.911 -4.411 1.00 0.00 H new ATOM 430 N ALA X 27 -16.797 -6.484 2.842 1.00 0.00 N ATOM 431 CA ALA X 27 -17.637 -7.231 3.843 1.00 0.00 C ATOM 432 C ALA X 27 -17.790 -8.715 3.460 1.00 0.00 C ATOM 433 O ALA X 27 -18.867 -9.281 3.537 1.00 0.00 O ATOM 434 CB ALA X 27 -18.991 -6.516 3.865 1.00 0.00 C ATOM 0 H ALA X 27 -16.014 -5.975 3.252 1.00 0.00 H new ATOM 0 HA ALA X 27 -17.171 -7.231 4.828 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -19.652 -7.011 4.576 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -18.849 -5.477 4.164 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -19.437 -6.550 2.871 1.00 0.00 H new ATOM 440 N TYR X 28 -16.711 -9.346 3.055 1.00 0.00 N ATOM 441 CA TYR X 28 -16.765 -10.796 2.669 1.00 0.00 C ATOM 442 C TYR X 28 -16.854 -11.687 3.925 1.00 0.00 C ATOM 443 O TYR X 28 -17.392 -12.778 3.872 1.00 0.00 O ATOM 444 CB TYR X 28 -15.486 -11.070 1.852 1.00 0.00 C ATOM 445 CG TYR X 28 -14.256 -11.072 2.737 1.00 0.00 C ATOM 446 CD1 TYR X 28 -13.849 -12.254 3.364 1.00 0.00 C ATOM 447 CD2 TYR X 28 -13.524 -9.892 2.931 1.00 0.00 C ATOM 448 CE1 TYR X 28 -12.717 -12.259 4.184 1.00 0.00 C ATOM 449 CE2 TYR X 28 -12.391 -9.897 3.750 1.00 0.00 C ATOM 450 CZ TYR X 28 -11.988 -11.081 4.377 1.00 0.00 C ATOM 451 OH TYR X 28 -10.872 -11.087 5.186 1.00 0.00 O ATOM 0 H TYR X 28 -15.789 -8.916 2.975 1.00 0.00 H new ATOM 0 HA TYR X 28 -17.650 -11.027 2.076 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -15.574 -12.032 1.346 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -15.378 -10.311 1.077 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -14.410 -13.164 3.214 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -13.836 -8.978 2.447 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -12.405 -13.172 4.669 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -11.827 -8.988 3.899 1.00 0.00 H new ATOM 0 HH TYR X 28 -10.482 -10.188 5.212 1.00 0.00 H new ATOM 461 N ALA X 29 -16.336 -11.226 5.044 1.00 0.00 N ATOM 462 CA ALA X 29 -16.385 -12.023 6.308 1.00 0.00 C ATOM 463 C ALA X 29 -17.094 -11.214 7.404 1.00 0.00 C ATOM 464 O ALA X 29 -17.954 -11.777 8.059 1.00 0.00 O ATOM 465 CB ALA X 29 -14.925 -12.290 6.683 1.00 0.00 C ATOM 466 OXT ALA X 29 -16.768 -10.046 7.569 1.00 0.00 O ATOM 0 H ALA X 29 -15.877 -10.319 5.131 1.00 0.00 H new ATOM 0 HA ALA X 29 -16.937 -12.955 6.189 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -14.886 -12.872 7.604 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -14.439 -12.846 5.881 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -14.408 -11.342 6.831 1.00 0.00 H new TER 472 ALA X 29