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 23.677 -3.675 -7.309 1.00 0.00 N ATOM 2 CA ARG X 1 22.374 -4.387 -7.123 1.00 0.00 C ATOM 3 C ARG X 1 21.288 -3.403 -6.656 1.00 0.00 C ATOM 4 O ARG X 1 21.584 -2.293 -6.250 1.00 0.00 O ATOM 5 CB ARG X 1 22.636 -5.457 -6.051 1.00 0.00 C ATOM 6 CG ARG X 1 22.030 -6.798 -6.482 1.00 0.00 C ATOM 7 CD ARG X 1 22.919 -7.454 -7.546 1.00 0.00 C ATOM 8 NE ARG X 1 22.751 -8.923 -7.351 1.00 0.00 N ATOM 9 CZ ARG X 1 23.791 -9.672 -7.091 1.00 0.00 C ATOM 10 NH1 ARG X 1 24.506 -10.154 -8.075 1.00 0.00 N ATOM 11 NH2 ARG X 1 24.111 -9.937 -5.851 1.00 0.00 N ATOM 0 H1 ARG X 1 24.401 -4.352 -7.624 1.00 0.00 H new ATOM 0 H2 ARG X 1 23.566 -2.929 -8.025 1.00 0.00 H new ATOM 0 H3 ARG X 1 23.971 -3.249 -6.407 1.00 0.00 H new ATOM 0 HA ARG X 1 22.019 -4.832 -8.053 1.00 0.00 H new ATOM 0 HB2 ARG X 1 23.709 -5.569 -5.893 1.00 0.00 H new ATOM 0 HB3 ARG X 1 22.204 -5.143 -5.101 1.00 0.00 H new ATOM 0 HG2 ARG X 1 21.933 -7.457 -5.619 1.00 0.00 H new ATOM 0 HG3 ARG X 1 21.027 -6.643 -6.879 1.00 0.00 H new ATOM 0 HD2 ARG X 1 22.617 -7.154 -8.550 1.00 0.00 H new ATOM 0 HD3 ARG X 1 23.961 -7.158 -7.424 1.00 0.00 H new ATOM 0 HE ARG X 1 21.824 -9.344 -7.420 1.00 0.00 H new ATOM 0 HH11 ARG X 1 24.251 -9.945 -9.040 1.00 0.00 H new ATOM 0 HH12 ARG X 1 25.318 -10.739 -7.877 1.00 0.00 H new ATOM 0 HH21 ARG X 1 23.550 -9.560 -5.088 1.00 0.00 H new ATOM 0 HH22 ARG X 1 24.922 -10.521 -5.647 1.00 0.00 H new ATOM 27 N LEU X 2 20.039 -3.809 -6.713 1.00 0.00 N ATOM 28 CA LEU X 2 18.917 -2.914 -6.274 1.00 0.00 C ATOM 29 C LEU X 2 18.769 -2.966 -4.744 1.00 0.00 C ATOM 30 O LEU X 2 19.627 -3.489 -4.054 1.00 0.00 O ATOM 31 CB LEU X 2 17.662 -3.466 -6.966 1.00 0.00 C ATOM 32 CG LEU X 2 16.824 -2.311 -7.527 1.00 0.00 C ATOM 33 CD1 LEU X 2 17.187 -2.079 -8.996 1.00 0.00 C ATOM 34 CD2 LEU X 2 15.337 -2.662 -7.421 1.00 0.00 C ATOM 0 H LEU X 2 19.747 -4.728 -7.047 1.00 0.00 H new ATOM 0 HA LEU X 2 19.092 -1.871 -6.539 1.00 0.00 H new ATOM 0 HB2 LEU X 2 17.948 -4.143 -7.771 1.00 0.00 H new ATOM 0 HB3 LEU X 2 17.070 -4.045 -6.257 1.00 0.00 H new ATOM 0 HG LEU X 2 17.028 -1.406 -6.955 1.00 0.00 H new ATOM 0 HD11 LEU X 2 16.590 -1.258 -9.393 1.00 0.00 H new ATOM 0 HD12 LEU X 2 18.245 -1.830 -9.074 1.00 0.00 H new ATOM 0 HD13 LEU X 2 16.984 -2.984 -9.568 1.00 0.00 H new ATOM 0 HD21 LEU X 2 14.740 -1.842 -7.820 1.00 0.00 H new ATOM 0 HD22 LEU X 2 15.135 -3.568 -7.992 1.00 0.00 H new ATOM 0 HD23 LEU X 2 15.076 -2.826 -6.376 1.00 0.00 H new ATOM 46 N VAL X 3 17.692 -2.430 -4.207 1.00 0.00 N ATOM 47 CA VAL X 3 17.493 -2.449 -2.718 1.00 0.00 C ATOM 48 C VAL X 3 17.440 -3.904 -2.211 1.00 0.00 C ATOM 49 O VAL X 3 16.711 -4.715 -2.751 1.00 0.00 O ATOM 50 CB VAL X 3 16.175 -1.702 -2.425 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.286 -0.241 -2.881 1.00 0.00 C ATOM 52 CG2 VAL X 3 14.988 -2.368 -3.141 1.00 0.00 C ATOM 0 H VAL X 3 16.944 -1.981 -4.736 1.00 0.00 H new ATOM 0 HA VAL X 3 18.319 -1.960 -2.202 1.00 0.00 H new ATOM 0 HB VAL X 3 16.000 -1.741 -1.350 1.00 0.00 H new ATOM 0 HG11 VAL X 3 15.351 0.278 -2.670 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.101 0.246 -2.345 1.00 0.00 H new ATOM 0 HG13 VAL X 3 16.485 -0.208 -3.952 1.00 0.00 H new ATOM 0 HG21 VAL X 3 14.073 -1.820 -2.916 1.00 0.00 H new ATOM 0 HG22 VAL X 3 15.161 -2.359 -4.217 1.00 0.00 H new ATOM 0 HG23 VAL X 3 14.888 -3.398 -2.798 1.00 0.00 H new ATOM 62 N PRO X 4 18.223 -4.197 -1.194 1.00 0.00 N ATOM 63 CA PRO X 4 18.265 -5.576 -0.625 1.00 0.00 C ATOM 64 C PRO X 4 17.067 -5.848 0.308 1.00 0.00 C ATOM 65 O PRO X 4 17.234 -6.093 1.490 1.00 0.00 O ATOM 66 CB PRO X 4 19.592 -5.601 0.132 1.00 0.00 C ATOM 67 CG PRO X 4 19.890 -4.177 0.479 1.00 0.00 C ATOM 68 CD PRO X 4 19.138 -3.292 -0.480 1.00 0.00 C ATOM 0 HA PRO X 4 18.197 -6.352 -1.388 1.00 0.00 H new ATOM 0 HB2 PRO X 4 19.519 -6.215 1.030 1.00 0.00 H new ATOM 0 HB3 PRO X 4 20.385 -6.028 -0.482 1.00 0.00 H new ATOM 0 HG2 PRO X 4 19.591 -3.965 1.506 1.00 0.00 H new ATOM 0 HG3 PRO X 4 20.961 -3.986 0.413 1.00 0.00 H new ATOM 0 HD2 PRO X 4 18.590 -2.513 0.049 1.00 0.00 H new ATOM 0 HD3 PRO X 4 19.817 -2.791 -1.170 1.00 0.00 H new ATOM 76 N GLY X 5 15.862 -5.812 -0.215 1.00 0.00 N ATOM 77 CA GLY X 5 14.654 -6.073 0.631 1.00 0.00 C ATOM 78 C GLY X 5 14.101 -4.778 1.247 1.00 0.00 C ATOM 79 O GLY X 5 12.903 -4.656 1.427 1.00 0.00 O ATOM 0 H GLY X 5 15.664 -5.612 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.881 -6.547 0.026 1.00 0.00 H new ATOM 0 HA3 GLY X 5 14.911 -6.773 1.426 1.00 0.00 H new ATOM 83 N ALA X 6 14.953 -3.824 1.574 1.00 0.00 N ATOM 84 CA ALA X 6 14.499 -2.528 2.190 1.00 0.00 C ATOM 85 C ALA X 6 13.304 -1.918 1.444 1.00 0.00 C ATOM 86 O ALA X 6 12.298 -1.590 2.044 1.00 0.00 O ATOM 87 CB ALA X 6 15.710 -1.593 2.118 1.00 0.00 C ATOM 0 H ALA X 6 15.961 -3.892 1.437 1.00 0.00 H new ATOM 0 HA ALA X 6 14.158 -2.687 3.213 1.00 0.00 H new ATOM 0 HB1 ALA X 6 15.450 -0.627 2.551 1.00 0.00 H new ATOM 0 HB2 ALA X 6 16.540 -2.029 2.675 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.003 -1.457 1.077 1.00 0.00 H new ATOM 93 N ALA X 7 13.415 -1.775 0.151 1.00 0.00 N ATOM 94 CA ALA X 7 12.293 -1.191 -0.653 1.00 0.00 C ATOM 95 C ALA X 7 11.482 -2.299 -1.349 1.00 0.00 C ATOM 96 O ALA X 7 10.896 -2.080 -2.395 1.00 0.00 O ATOM 97 CB ALA X 7 12.962 -0.261 -1.674 1.00 0.00 C ATOM 0 H ALA X 7 14.239 -2.038 -0.390 1.00 0.00 H new ATOM 0 HA ALA X 7 11.584 -0.649 -0.027 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.199 0.203 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.521 0.514 -1.149 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.642 -0.838 -2.300 1.00 0.00 H new ATOM 103 N TYR X 8 11.436 -3.481 -0.778 1.00 0.00 N ATOM 104 CA TYR X 8 10.658 -4.597 -1.396 1.00 0.00 C ATOM 105 C TYR X 8 9.423 -4.861 -0.538 1.00 0.00 C ATOM 106 O TYR X 8 8.308 -4.752 -1.006 1.00 0.00 O ATOM 107 CB TYR X 8 11.596 -5.811 -1.425 1.00 0.00 C ATOM 108 CG TYR X 8 12.235 -5.923 -2.790 1.00 0.00 C ATOM 109 CD1 TYR X 8 11.524 -6.492 -3.852 1.00 0.00 C ATOM 110 CD2 TYR X 8 13.539 -5.458 -2.991 1.00 0.00 C ATOM 111 CE1 TYR X 8 12.116 -6.595 -5.116 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.131 -5.562 -4.254 1.00 0.00 C ATOM 113 CZ TYR X 8 13.421 -6.131 -5.317 1.00 0.00 C ATOM 114 OH TYR X 8 14.010 -6.231 -6.562 1.00 0.00 O ATOM 0 H TYR X 8 11.908 -3.719 0.095 1.00 0.00 H new ATOM 0 HA TYR X 8 10.317 -4.368 -2.406 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.365 -5.708 -0.659 1.00 0.00 H new ATOM 0 HB3 TYR X 8 11.039 -6.720 -1.197 1.00 0.00 H new ATOM 0 HD1 TYR X 8 10.518 -6.852 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR X 8 14.088 -5.019 -2.171 1.00 0.00 H new ATOM 0 HE1 TYR X 8 11.566 -7.032 -5.936 1.00 0.00 H new ATOM 0 HE2 TYR X 8 15.138 -5.203 -4.409 1.00 0.00 H new ATOM 0 HH TYR X 8 14.916 -5.860 -6.526 1.00 0.00 H new ATOM 124 N ALA X 9 9.626 -5.189 0.714 1.00 0.00 N ATOM 125 CA ALA X 9 8.474 -5.450 1.637 1.00 0.00 C ATOM 126 C ALA X 9 7.691 -4.149 1.847 1.00 0.00 C ATOM 127 O ALA X 9 6.472 -4.138 1.855 1.00 0.00 O ATOM 128 CB ALA X 9 9.090 -5.937 2.952 1.00 0.00 C ATOM 0 H ALA X 9 10.547 -5.288 1.141 1.00 0.00 H new ATOM 0 HA ALA X 9 7.781 -6.190 1.238 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.297 -6.145 3.670 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.663 -6.846 2.771 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.749 -5.167 3.352 1.00 0.00 H new ATOM 134 N LEU X 10 8.403 -3.058 2.001 1.00 0.00 N ATOM 135 CA LEU X 10 7.756 -1.719 2.200 1.00 0.00 C ATOM 136 C LEU X 10 6.905 -1.371 0.972 1.00 0.00 C ATOM 137 O LEU X 10 5.781 -0.926 1.099 1.00 0.00 O ATOM 138 CB LEU X 10 8.911 -0.718 2.348 1.00 0.00 C ATOM 139 CG LEU X 10 8.706 0.139 3.599 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.055 0.687 4.067 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.769 1.307 3.274 1.00 0.00 C ATOM 0 H LEU X 10 9.423 -3.038 1.997 1.00 0.00 H new ATOM 0 HA LEU X 10 7.101 -1.705 3.071 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.859 -1.252 2.415 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.965 -0.080 1.466 1.00 0.00 H new ATOM 0 HG LEU X 10 8.265 -0.472 4.387 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.910 1.298 4.958 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.723 -0.142 4.300 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.494 1.296 3.277 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.624 1.916 4.166 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.209 1.917 2.485 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.807 0.919 2.939 1.00 0.00 H new ATOM 153 N TYR X 11 7.440 -1.584 -0.213 1.00 0.00 N ATOM 154 CA TYR X 11 6.671 -1.278 -1.466 1.00 0.00 C ATOM 155 C TYR X 11 5.578 -2.331 -1.737 1.00 0.00 C ATOM 156 O TYR X 11 4.826 -2.203 -2.683 1.00 0.00 O ATOM 157 CB TYR X 11 7.707 -1.239 -2.595 1.00 0.00 C ATOM 158 CG TYR X 11 8.296 0.151 -2.678 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.353 0.514 -1.834 1.00 0.00 C ATOM 160 CD2 TYR X 11 7.787 1.079 -3.596 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.900 1.798 -1.905 1.00 0.00 C ATOM 162 CE2 TYR X 11 8.334 2.365 -3.668 1.00 0.00 C ATOM 163 CZ TYR X 11 9.391 2.726 -2.823 1.00 0.00 C ATOM 164 OH TYR X 11 9.929 3.994 -2.895 1.00 0.00 O ATOM 0 H TYR X 11 8.377 -1.957 -0.365 1.00 0.00 H new ATOM 0 HA TYR X 11 6.143 -0.328 -1.380 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.494 -1.970 -2.409 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.240 -1.507 -3.543 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.747 -0.200 -1.126 1.00 0.00 H new ATOM 0 HD2 TYR X 11 6.972 0.802 -4.248 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.715 2.075 -1.252 1.00 0.00 H new ATOM 0 HE2 TYR X 11 7.941 3.080 -4.376 1.00 0.00 H new ATOM 0 HH TYR X 11 9.461 4.509 -3.584 1.00 0.00 H new ATOM 174 N GLY X 12 5.478 -3.349 -0.913 1.00 0.00 N ATOM 175 CA GLY X 12 4.431 -4.398 -1.098 1.00 0.00 C ATOM 176 C GLY X 12 3.190 -4.008 -0.280 1.00 0.00 C ATOM 177 O GLY X 12 2.081 -4.371 -0.622 1.00 0.00 O ATOM 0 H GLY X 12 6.088 -3.496 -0.109 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.173 -4.492 -2.153 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.807 -5.368 -0.774 1.00 0.00 H new ATOM 181 N VAL X 13 3.377 -3.268 0.795 1.00 0.00 N ATOM 182 CA VAL X 13 2.221 -2.839 1.648 1.00 0.00 C ATOM 183 C VAL X 13 1.889 -1.351 1.440 1.00 0.00 C ATOM 184 O VAL X 13 0.811 -0.915 1.791 1.00 0.00 O ATOM 185 CB VAL X 13 2.624 -3.120 3.109 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.968 -4.601 3.285 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.843 -2.278 3.522 1.00 0.00 C ATOM 0 H VAL X 13 4.288 -2.943 1.117 1.00 0.00 H new ATOM 0 HA VAL X 13 1.319 -3.389 1.379 1.00 0.00 H new ATOM 0 HB VAL X 13 1.777 -2.854 3.741 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.251 -4.788 4.321 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.100 -5.209 3.031 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.798 -4.862 2.629 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.103 -2.498 4.557 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.687 -2.519 2.876 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.603 -1.219 3.425 1.00 0.00 H new ATOM 197 N TRP X 14 2.792 -0.575 0.880 1.00 0.00 N ATOM 198 CA TRP X 14 2.523 0.885 0.655 1.00 0.00 C ATOM 199 C TRP X 14 1.405 1.102 -0.386 1.00 0.00 C ATOM 200 O TRP X 14 0.453 1.801 -0.090 1.00 0.00 O ATOM 201 CB TRP X 14 3.855 1.498 0.193 1.00 0.00 C ATOM 202 CG TRP X 14 3.746 2.991 0.077 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.368 3.729 -0.870 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.995 3.938 0.902 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.052 5.061 -0.684 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.208 5.243 0.393 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.159 3.800 2.027 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.615 6.364 0.979 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.562 4.923 2.616 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.789 6.202 2.094 1.00 0.00 C ATOM 0 H TRP X 14 3.709 -0.893 0.567 1.00 0.00 H new ATOM 0 HA TRP X 14 2.168 1.364 1.568 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.643 1.241 0.901 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.140 1.074 -0.770 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.009 3.340 -1.647 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.400 5.819 -1.272 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.976 2.819 2.440 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.794 7.349 0.573 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.923 4.801 3.478 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.326 7.063 2.553 1.00 0.00 H new ATOM 221 N PRO X 15 1.533 0.511 -1.561 1.00 0.00 N ATOM 222 CA PRO X 15 0.487 0.678 -2.609 1.00 0.00 C ATOM 223 C PRO X 15 -0.780 -0.099 -2.223 1.00 0.00 C ATOM 224 O PRO X 15 -1.875 0.322 -2.540 1.00 0.00 O ATOM 225 CB PRO X 15 1.139 0.127 -3.875 1.00 0.00 C ATOM 226 CG PRO X 15 2.177 -0.829 -3.391 1.00 0.00 C ATOM 227 CD PRO X 15 2.627 -0.355 -2.034 1.00 0.00 C ATOM 0 HA PRO X 15 0.166 1.711 -2.742 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.408 -0.373 -4.510 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.584 0.925 -4.469 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.771 -1.839 -3.330 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.018 -0.866 -4.083 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.791 -1.192 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.567 0.193 -2.097 1.00 0.00 H new ATOM 235 N LEU X 16 -0.640 -1.213 -1.532 1.00 0.00 N ATOM 236 CA LEU X 16 -1.839 -2.009 -1.110 1.00 0.00 C ATOM 237 C LEU X 16 -2.637 -1.194 -0.093 1.00 0.00 C ATOM 238 O LEU X 16 -3.846 -1.099 -0.184 1.00 0.00 O ATOM 239 CB LEU X 16 -1.300 -3.305 -0.484 1.00 0.00 C ATOM 240 CG LEU X 16 -1.210 -4.431 -1.527 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.606 -4.778 -2.054 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.318 -4.005 -2.699 1.00 0.00 C ATOM 0 H LEU X 16 0.257 -1.603 -1.243 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.501 -2.242 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.314 -3.123 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.950 -3.615 0.334 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.776 -5.308 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.528 -5.577 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.235 -5.108 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.049 -3.897 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.265 -4.813 -3.428 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.738 -3.117 -3.172 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.684 -3.782 -2.331 1.00 0.00 H new ATOM 254 N LEU X 17 -1.957 -0.591 0.854 1.00 0.00 N ATOM 255 CA LEU X 17 -2.654 0.251 1.878 1.00 0.00 C ATOM 256 C LEU X 17 -3.279 1.449 1.159 1.00 0.00 C ATOM 257 O LEU X 17 -4.376 1.862 1.472 1.00 0.00 O ATOM 258 CB LEU X 17 -1.579 0.697 2.877 1.00 0.00 C ATOM 259 CG LEU X 17 -2.237 1.245 4.148 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.464 0.106 5.146 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.320 2.296 4.780 1.00 0.00 C ATOM 0 H LEU X 17 -0.944 -0.647 0.962 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.446 -0.283 2.403 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.932 -0.144 3.127 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.947 1.462 2.426 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.195 1.697 3.892 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.932 0.500 6.048 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.115 -0.646 4.699 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.507 -0.349 5.403 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.785 2.688 5.685 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.363 1.839 5.033 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.158 3.110 4.073 1.00 0.00 H new ATOM 273 N LEU X 18 -2.585 1.979 0.179 1.00 0.00 N ATOM 274 CA LEU X 18 -3.116 3.134 -0.613 1.00 0.00 C ATOM 275 C LEU X 18 -4.358 2.641 -1.368 1.00 0.00 C ATOM 276 O LEU X 18 -5.357 3.332 -1.451 1.00 0.00 O ATOM 277 CB LEU X 18 -1.994 3.529 -1.585 1.00 0.00 C ATOM 278 CG LEU X 18 -1.487 4.936 -1.258 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.706 4.919 0.060 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.563 5.415 -2.381 1.00 0.00 C ATOM 0 H LEU X 18 -1.661 1.656 -0.109 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.399 3.991 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.174 2.814 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.362 3.496 -2.610 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.339 5.609 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.349 5.924 0.284 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.357 4.577 0.864 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.145 4.244 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.200 6.417 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.284 4.734 -2.471 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.114 5.435 -3.321 1.00 0.00 H new ATOM 292 N LEU X 19 -4.291 1.432 -1.896 1.00 0.00 N ATOM 293 CA LEU X 19 -5.451 0.842 -2.633 1.00 0.00 C ATOM 294 C LEU X 19 -6.595 0.633 -1.639 1.00 0.00 C ATOM 295 O LEU X 19 -7.740 0.892 -1.947 1.00 0.00 O ATOM 296 CB LEU X 19 -4.955 -0.497 -3.203 1.00 0.00 C ATOM 297 CG LEU X 19 -5.150 -0.520 -4.723 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.784 -0.503 -5.413 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.907 -1.787 -5.131 1.00 0.00 C ATOM 0 H LEU X 19 -3.470 0.829 -1.843 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.816 1.481 -3.437 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.902 -0.638 -2.960 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.501 -1.322 -2.745 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.725 0.356 -5.023 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -3.922 -0.519 -6.494 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.245 0.401 -5.130 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.211 -1.378 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.043 -1.798 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.337 -2.665 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.882 -1.802 -4.643 1.00 0.00 H new ATOM 311 N LEU X 20 -6.274 0.183 -0.449 1.00 0.00 N ATOM 312 CA LEU X 20 -7.312 -0.040 0.608 1.00 0.00 C ATOM 313 C LEU X 20 -7.875 1.319 1.046 1.00 0.00 C ATOM 314 O LEU X 20 -9.069 1.472 1.218 1.00 0.00 O ATOM 315 CB LEU X 20 -6.584 -0.736 1.773 1.00 0.00 C ATOM 316 CG LEU X 20 -7.246 -2.081 2.111 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.704 -1.870 2.535 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.197 -3.009 0.891 1.00 0.00 C ATOM 0 H LEU X 20 -5.322 -0.043 -0.161 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.146 -0.648 0.257 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.539 -0.897 1.509 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.595 -0.090 2.651 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.700 -2.537 2.937 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -9.157 -2.833 2.771 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.738 -1.228 3.415 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.255 -1.399 1.721 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.668 -3.960 1.138 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.729 -2.546 0.060 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -6.159 -3.181 0.606 1.00 0.00 H new ATOM 330 N LEU X 21 -7.014 2.304 1.212 1.00 0.00 N ATOM 331 CA LEU X 21 -7.467 3.672 1.623 1.00 0.00 C ATOM 332 C LEU X 21 -8.411 4.238 0.555 1.00 0.00 C ATOM 333 O LEU X 21 -9.388 4.894 0.865 1.00 0.00 O ATOM 334 CB LEU X 21 -6.181 4.512 1.736 1.00 0.00 C ATOM 335 CG LEU X 21 -6.371 5.736 2.650 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.282 6.769 1.980 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.978 5.311 3.994 1.00 0.00 C ATOM 0 H LEU X 21 -6.007 2.213 1.078 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.015 3.670 2.565 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.375 3.890 2.125 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.876 4.844 0.744 1.00 0.00 H new ATOM 0 HG LEU X 21 -5.393 6.185 2.825 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.406 7.628 2.640 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.834 7.094 1.041 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -8.256 6.321 1.781 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.106 6.188 4.629 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -7.947 4.842 3.823 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.313 4.601 4.486 1.00 0.00 H new ATOM 349 N ALA X 22 -8.121 3.969 -0.693 1.00 0.00 N ATOM 350 CA ALA X 22 -8.983 4.459 -1.810 1.00 0.00 C ATOM 351 C ALA X 22 -9.981 3.363 -2.225 1.00 0.00 C ATOM 352 O ALA X 22 -10.262 3.183 -3.396 1.00 0.00 O ATOM 353 CB ALA X 22 -8.011 4.787 -2.949 1.00 0.00 C ATOM 0 H ALA X 22 -7.312 3.423 -0.989 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.576 5.330 -1.531 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.570 5.155 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.308 5.552 -2.619 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.463 3.888 -3.230 1.00 0.00 H new ATOM 359 N LEU X 23 -10.515 2.629 -1.270 1.00 0.00 N ATOM 360 CA LEU X 23 -11.497 1.538 -1.580 1.00 0.00 C ATOM 361 C LEU X 23 -12.743 1.662 -0.677 1.00 0.00 C ATOM 362 O LEU X 23 -12.949 0.891 0.243 1.00 0.00 O ATOM 363 CB LEU X 23 -10.737 0.256 -1.297 1.00 0.00 C ATOM 364 CG LEU X 23 -10.879 -0.752 -2.449 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.355 -1.096 -2.676 1.00 0.00 C ATOM 366 CD2 LEU X 23 -10.283 -0.165 -3.735 1.00 0.00 C ATOM 0 H LEU X 23 -10.308 2.743 -0.278 1.00 0.00 H new ATOM 0 HA LEU X 23 -11.863 1.577 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.683 0.484 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -11.107 -0.191 -0.374 1.00 0.00 H new ATOM 0 HG LEU X 23 -10.340 -1.662 -2.184 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.440 -1.811 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.771 -1.533 -1.768 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -12.905 -0.189 -2.927 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -10.388 -0.885 -4.546 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.810 0.753 -3.994 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -9.227 0.055 -3.579 1.00 0.00 H new ATOM 378 N PRO X 24 -13.529 2.653 -0.998 1.00 0.00 N ATOM 379 CA PRO X 24 -14.789 2.958 -0.262 1.00 0.00 C ATOM 380 C PRO X 24 -15.879 1.861 -0.375 1.00 0.00 C ATOM 381 O PRO X 24 -16.528 1.602 0.622 1.00 0.00 O ATOM 382 CB PRO X 24 -15.208 4.314 -0.835 1.00 0.00 C ATOM 383 CG PRO X 24 -14.564 4.396 -2.181 1.00 0.00 C ATOM 384 CD PRO X 24 -13.295 3.586 -2.099 1.00 0.00 C ATOM 0 HA PRO X 24 -14.638 2.988 0.817 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.293 4.388 -0.914 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.879 5.130 -0.192 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.226 4.003 -2.952 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.347 5.431 -2.445 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.100 3.058 -3.032 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.430 4.221 -1.905 1.00 0.00 H new ATOM 392 N PRO X 25 -16.071 1.238 -1.531 1.00 0.00 N ATOM 393 CA PRO X 25 -17.113 0.170 -1.643 1.00 0.00 C ATOM 394 C PRO X 25 -16.673 -1.089 -0.874 1.00 0.00 C ATOM 395 O PRO X 25 -15.566 -1.160 -0.368 1.00 0.00 O ATOM 396 CB PRO X 25 -17.185 -0.114 -3.144 1.00 0.00 C ATOM 397 CG PRO X 25 -15.851 0.290 -3.669 1.00 0.00 C ATOM 398 CD PRO X 25 -15.386 1.436 -2.818 1.00 0.00 C ATOM 0 HA PRO X 25 -18.074 0.468 -1.224 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -17.385 -1.168 -3.339 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.986 0.455 -3.617 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -15.147 -0.541 -3.619 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -15.920 0.587 -4.715 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.303 1.427 -2.697 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -15.649 2.395 -3.265 1.00 0.00 H new ATOM 406 N ARG X 26 -17.528 -2.083 -0.786 1.00 0.00 N ATOM 407 CA ARG X 26 -17.158 -3.340 -0.053 1.00 0.00 C ATOM 408 C ARG X 26 -16.105 -4.118 -0.859 1.00 0.00 C ATOM 409 O ARG X 26 -14.962 -4.211 -0.454 1.00 0.00 O ATOM 410 CB ARG X 26 -18.458 -4.149 0.096 1.00 0.00 C ATOM 411 CG ARG X 26 -18.750 -4.388 1.581 1.00 0.00 C ATOM 412 CD ARG X 26 -19.771 -5.522 1.734 1.00 0.00 C ATOM 413 NE ARG X 26 -19.007 -6.790 1.526 1.00 0.00 N ATOM 414 CZ ARG X 26 -19.630 -7.876 1.149 1.00 0.00 C ATOM 415 NH1 ARG X 26 -19.938 -8.049 -0.112 1.00 0.00 N ATOM 416 NH2 ARG X 26 -19.942 -8.785 2.036 1.00 0.00 N ATOM 0 H ARG X 26 -18.465 -2.079 -1.189 1.00 0.00 H new ATOM 0 HA ARG X 26 -16.724 -3.132 0.925 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -19.287 -3.612 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -18.366 -5.102 -0.425 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -17.829 -4.642 2.106 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -19.135 -3.476 2.037 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -20.233 -5.501 2.721 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -20.575 -5.426 1.004 1.00 0.00 H new ATOM 0 HE ARG X 26 -17.999 -6.808 1.678 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -19.692 -7.337 -0.799 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -20.424 -8.896 -0.407 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -19.699 -8.645 3.017 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -20.428 -9.634 1.747 1.00 0.00 H new ATOM 430 N ALA X 27 -16.487 -4.666 -1.995 1.00 0.00 N ATOM 431 CA ALA X 27 -15.525 -5.441 -2.852 1.00 0.00 C ATOM 432 C ALA X 27 -16.090 -5.648 -4.272 1.00 0.00 C ATOM 433 O ALA X 27 -15.863 -6.675 -4.889 1.00 0.00 O ATOM 434 CB ALA X 27 -15.349 -6.787 -2.140 1.00 0.00 C ATOM 0 H ALA X 27 -17.435 -4.608 -2.368 1.00 0.00 H new ATOM 0 HA ALA X 27 -14.579 -4.914 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -14.658 -7.411 -2.707 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -14.950 -6.620 -1.140 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -16.314 -7.289 -2.066 1.00 0.00 H new ATOM 440 N TYR X 28 -16.821 -4.685 -4.797 1.00 0.00 N ATOM 441 CA TYR X 28 -17.400 -4.827 -6.177 1.00 0.00 C ATOM 442 C TYR X 28 -17.750 -3.457 -6.797 1.00 0.00 C ATOM 443 O TYR X 28 -17.501 -3.251 -7.970 1.00 0.00 O ATOM 444 CB TYR X 28 -18.648 -5.721 -6.028 1.00 0.00 C ATOM 445 CG TYR X 28 -19.745 -5.018 -5.254 1.00 0.00 C ATOM 446 CD1 TYR X 28 -19.719 -4.999 -3.853 1.00 0.00 C ATOM 447 CD2 TYR X 28 -20.784 -4.380 -5.944 1.00 0.00 C ATOM 448 CE1 TYR X 28 -20.730 -4.343 -3.145 1.00 0.00 C ATOM 449 CE2 TYR X 28 -21.795 -3.725 -5.235 1.00 0.00 C ATOM 450 CZ TYR X 28 -21.768 -3.705 -3.836 1.00 0.00 C ATOM 451 OH TYR X 28 -22.764 -3.055 -3.140 1.00 0.00 O ATOM 0 H TYR X 28 -17.041 -3.806 -4.328 1.00 0.00 H new ATOM 0 HA TYR X 28 -16.676 -5.274 -6.859 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -19.018 -5.999 -7.015 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -18.376 -6.645 -5.518 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -18.918 -5.491 -3.321 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -20.804 -4.394 -7.024 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -20.711 -4.328 -2.065 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -22.597 -3.234 -5.767 1.00 0.00 H new ATOM 0 HH TYR X 28 -23.404 -2.666 -3.772 1.00 0.00 H new ATOM 461 N ALA X 29 -18.317 -2.540 -6.029 1.00 0.00 N ATOM 462 CA ALA X 29 -18.695 -1.181 -6.542 1.00 0.00 C ATOM 463 C ALA X 29 -19.735 -1.289 -7.676 1.00 0.00 C ATOM 464 O ALA X 29 -20.904 -1.422 -7.351 1.00 0.00 O ATOM 465 CB ALA X 29 -17.383 -0.521 -6.997 1.00 0.00 C ATOM 466 OXT ALA X 29 -19.366 -1.241 -8.841 1.00 0.00 O ATOM 0 H ALA X 29 -18.536 -2.688 -5.044 1.00 0.00 H new ATOM 0 HA ALA X 29 -19.175 -0.573 -5.775 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -17.592 0.477 -7.383 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -16.700 -0.447 -6.150 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -16.925 -1.124 -7.781 1.00 0.00 H new TER 472 ALA X 29