USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 227 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 : A 7 HIS : no HD1:sc=-0.000519 X(o=-0.00052,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.491) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.588 1.970 2.142 1.00 0.00 N ATOM 57 CA PRO A 5 17.383 2.036 2.963 1.00 0.00 C ATOM 58 C PRO A 5 16.181 2.617 2.213 1.00 0.00 C ATOM 59 O PRO A 5 15.042 2.297 2.550 1.00 0.00 O ATOM 60 CB PRO A 5 17.762 2.833 4.216 1.00 0.00 C ATOM 61 CG PRO A 5 19.009 3.613 3.801 1.00 0.00 C ATOM 62 CD PRO A 5 19.678 2.689 2.785 1.00 0.00 C ATOM 0 HA PRO A 5 17.046 1.036 3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.957 3.502 4.521 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.967 2.174 5.060 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.753 4.577 3.361 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.660 3.814 4.652 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.257 3.258 2.057 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.368 2.001 3.274 1.00 0.00 H new ATOM 70 N VAL A 6 16.396 3.438 1.181 1.00 0.00 N ATOM 71 CA VAL A 6 15.309 4.016 0.399 1.00 0.00 C ATOM 72 C VAL A 6 14.515 2.913 -0.318 1.00 0.00 C ATOM 73 O VAL A 6 13.310 3.073 -0.508 1.00 0.00 O ATOM 74 CB VAL A 6 15.847 5.090 -0.571 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.346 6.311 0.217 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.986 4.592 -1.479 1.00 0.00 C ATOM 0 H VAL A 6 17.326 3.717 0.868 1.00 0.00 H new ATOM 0 HA VAL A 6 14.615 4.520 1.071 1.00 0.00 H new ATOM 0 HB VAL A 6 15.009 5.353 -1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.723 7.062 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.523 6.732 0.795 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.146 6.006 0.892 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.311 5.402 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.824 4.263 -0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.630 3.758 -2.085 1.00 0.00 H new ATOM 86 N HIS A 7 15.148 1.796 -0.703 1.00 0.00 N ATOM 87 CA HIS A 7 14.468 0.687 -1.367 1.00 0.00 C ATOM 88 C HIS A 7 13.547 0.033 -0.338 1.00 0.00 C ATOM 89 O HIS A 7 12.369 -0.192 -0.613 1.00 0.00 O ATOM 90 CB HIS A 7 15.489 -0.314 -1.930 1.00 0.00 C ATOM 91 CG HIS A 7 16.507 0.296 -2.861 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.275 1.093 -3.964 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.857 0.139 -2.745 1.00 0.00 C ATOM 94 CE1 HIS A 7 17.473 1.425 -4.481 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.465 0.886 -3.755 1.00 0.00 N ATOM 0 H HIS A 7 16.146 1.641 -0.561 1.00 0.00 H new ATOM 0 HA HIS A 7 13.882 1.043 -2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.012 -0.788 -1.099 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.954 -1.101 -2.461 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.366 -0.458 -2.003 1.00 0.00 H new ATOM 0 HE1 HIS A 7 17.616 2.039 -5.358 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.467 1.000 -3.911 1.00 0.00 H new ATOM 103 N LEU A 8 14.063 -0.222 0.872 1.00 0.00 N ATOM 104 CA LEU A 8 13.291 -0.819 1.957 1.00 0.00 C ATOM 105 C LEU A 8 12.108 0.102 2.261 1.00 0.00 C ATOM 106 O LEU A 8 10.989 -0.383 2.444 1.00 0.00 O ATOM 107 CB LEU A 8 14.154 -1.040 3.218 1.00 0.00 C ATOM 108 CG LEU A 8 15.086 -2.270 3.222 1.00 0.00 C ATOM 109 CD1 LEU A 8 14.299 -3.586 3.146 1.00 0.00 C ATOM 110 CD2 LEU A 8 16.147 -2.226 2.119 1.00 0.00 C ATOM 0 H LEU A 8 15.031 -0.017 1.121 1.00 0.00 H new ATOM 0 HA LEU A 8 12.935 -1.802 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.766 -0.151 3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.486 -1.118 4.076 1.00 0.00 H new ATOM 0 HG LEU A 8 15.610 -2.231 4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.993 -4.426 3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 8 13.632 -3.661 4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.712 -3.606 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.769 -3.119 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.658 -2.187 1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.770 -1.341 2.248 1.00 0.00 H new ATOM 122 N LYS A 9 12.335 1.423 2.281 1.00 0.00 N ATOM 123 CA LYS A 9 11.302 2.414 2.531 1.00 0.00 C ATOM 124 C LYS A 9 10.248 2.317 1.435 1.00 0.00 C ATOM 125 O LYS A 9 9.072 2.246 1.768 1.00 0.00 O ATOM 126 CB LYS A 9 11.928 3.821 2.627 1.00 0.00 C ATOM 127 CG LYS A 9 11.049 4.835 3.376 1.00 0.00 C ATOM 128 CD LYS A 9 11.129 4.626 4.898 1.00 0.00 C ATOM 129 CE LYS A 9 10.185 5.552 5.681 1.00 0.00 C ATOM 130 NZ LYS A 9 10.611 6.971 5.636 1.00 0.00 N ATOM 0 H LYS A 9 13.257 1.829 2.121 1.00 0.00 H new ATOM 0 HA LYS A 9 10.813 2.223 3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.892 3.747 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.121 4.193 1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.367 5.848 3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.015 4.736 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.887 3.589 5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.153 4.796 5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.178 5.466 5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.138 5.223 6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.941 7.552 6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.561 7.061 6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.630 7.297 4.648 1.00 0.00 H new ATOM 144 N ARG A 10 10.631 2.283 0.152 1.00 0.00 N ATOM 145 CA ARG A 10 9.683 2.170 -0.952 1.00 0.00 C ATOM 146 C ARG A 10 8.863 0.887 -0.861 1.00 0.00 C ATOM 147 O ARG A 10 7.727 0.902 -1.318 1.00 0.00 O ATOM 148 CB ARG A 10 10.405 2.237 -2.314 1.00 0.00 C ATOM 149 CG ARG A 10 10.261 3.620 -2.965 1.00 0.00 C ATOM 150 CD ARG A 10 10.657 3.587 -4.447 1.00 0.00 C ATOM 151 NE ARG A 10 10.488 4.913 -5.070 1.00 0.00 N ATOM 152 CZ ARG A 10 10.120 5.172 -6.338 1.00 0.00 C ATOM 153 NH1 ARG A 10 9.889 4.181 -7.200 1.00 0.00 N ATOM 154 NH2 ARG A 10 9.983 6.434 -6.742 1.00 0.00 N ATOM 0 H ARG A 10 11.606 2.333 -0.144 1.00 0.00 H new ATOM 0 HA ARG A 10 9.001 3.017 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.462 2.007 -2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.997 1.477 -2.980 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.231 3.963 -2.870 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.886 4.339 -2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.694 3.266 -4.543 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.047 2.854 -4.974 1.00 0.00 H new ATOM 0 HE ARG A 10 10.670 5.721 -4.475 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.991 3.211 -6.901 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.611 4.393 -8.158 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.157 7.200 -6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.704 6.635 -7.702 1.00 0.00 H new ATOM 168 N LEU A 11 9.397 -0.204 -0.303 1.00 0.00 N ATOM 169 CA LEU A 11 8.670 -1.462 -0.190 1.00 0.00 C ATOM 170 C LEU A 11 7.573 -1.234 0.840 1.00 0.00 C ATOM 171 O LEU A 11 6.405 -1.517 0.600 1.00 0.00 O ATOM 172 CB LEU A 11 9.653 -2.587 0.191 1.00 0.00 C ATOM 173 CG LEU A 11 9.141 -4.019 -0.068 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.298 -4.996 0.178 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.963 -4.428 0.824 1.00 0.00 C ATOM 0 H LEU A 11 10.342 -0.235 0.080 1.00 0.00 H new ATOM 0 HA LEU A 11 8.210 -1.776 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.579 -2.443 -0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.898 -2.491 1.249 1.00 0.00 H new ATOM 0 HG LEU A 11 8.782 -4.047 -1.097 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.957 -6.016 0.000 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.120 -4.765 -0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.640 -4.902 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.660 -5.447 0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.264 -4.378 1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.126 -3.751 0.654 1.00 0.00 H new ATOM 187 N LYS A 12 7.955 -0.704 2.005 1.00 0.00 N ATOM 188 CA LYS A 12 6.986 -0.425 3.063 1.00 0.00 C ATOM 189 C LYS A 12 5.952 0.615 2.615 1.00 0.00 C ATOM 190 O LYS A 12 4.790 0.487 2.977 1.00 0.00 O ATOM 191 CB LYS A 12 7.722 -0.033 4.354 1.00 0.00 C ATOM 192 CG LYS A 12 7.744 -1.176 5.384 1.00 0.00 C ATOM 193 CD LYS A 12 8.256 -2.539 4.882 1.00 0.00 C ATOM 194 CE LYS A 12 9.731 -2.532 4.473 1.00 0.00 C ATOM 195 NZ LYS A 12 10.179 -3.872 4.025 1.00 0.00 N ATOM 0 H LYS A 12 8.919 -0.462 2.236 1.00 0.00 H new ATOM 0 HA LYS A 12 6.416 -1.329 3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.745 0.256 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.240 0.840 4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.364 -0.866 6.225 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.732 -1.311 5.767 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.109 -3.283 5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.653 -2.851 4.029 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.883 -1.810 3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.341 -2.206 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.883 -4.244 4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.363 -4.516 3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.605 -3.797 3.079 1.00 0.00 H new ATOM 209 N LEU A 13 6.350 1.615 1.826 1.00 0.00 N ATOM 210 CA LEU A 13 5.448 2.647 1.327 1.00 0.00 C ATOM 211 C LEU A 13 4.442 2.011 0.373 1.00 0.00 C ATOM 212 O LEU A 13 3.260 2.313 0.463 1.00 0.00 O ATOM 213 CB LEU A 13 6.239 3.767 0.632 1.00 0.00 C ATOM 214 CG LEU A 13 5.349 4.861 0.004 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.474 5.577 1.041 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.250 5.883 -0.699 1.00 0.00 C ATOM 0 H LEU A 13 7.315 1.729 1.515 1.00 0.00 H new ATOM 0 HA LEU A 13 4.911 3.096 2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.910 4.229 1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.864 3.329 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 13 4.675 4.379 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.869 6.336 0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.821 4.853 1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.110 6.052 1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.635 6.663 -1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.929 6.330 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.828 5.384 -1.477 1.00 0.00 H new ATOM 228 N LEU A 14 4.904 1.140 -0.530 1.00 0.00 N ATOM 229 CA LEU A 14 4.044 0.453 -1.485 1.00 0.00 C ATOM 230 C LEU A 14 2.998 -0.353 -0.722 1.00 0.00 C ATOM 231 O LEU A 14 1.824 -0.288 -1.066 1.00 0.00 O ATOM 232 CB LEU A 14 4.909 -0.412 -2.416 1.00 0.00 C ATOM 233 CG LEU A 14 4.130 -1.111 -3.551 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.090 -1.331 -4.729 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.555 -2.476 -3.141 1.00 0.00 C ATOM 0 H LEU A 14 5.890 0.894 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 14 3.509 1.163 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.684 0.215 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.415 -1.171 -1.819 1.00 0.00 H new ATOM 0 HG LEU A 14 3.290 -0.468 -3.812 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.560 -1.824 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.470 -0.369 -5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.923 -1.956 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.020 -2.913 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.368 -3.139 -2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.869 -2.345 -2.304 1.00 0.00 H new ATOM 247 N LEU A 15 3.412 -1.082 0.322 1.00 0.00 N ATOM 248 CA LEU A 15 2.487 -1.879 1.126 1.00 0.00 C ATOM 249 C LEU A 15 1.468 -0.974 1.817 1.00 0.00 C ATOM 250 O LEU A 15 0.292 -1.317 1.857 1.00 0.00 O ATOM 251 CB LEU A 15 3.236 -2.729 2.166 1.00 0.00 C ATOM 252 CG LEU A 15 4.013 -3.916 1.564 1.00 0.00 C ATOM 253 CD1 LEU A 15 4.892 -4.546 2.653 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.090 -4.992 0.980 1.00 0.00 C ATOM 0 H LEU A 15 4.384 -1.134 0.627 1.00 0.00 H new ATOM 0 HA LEU A 15 1.961 -2.558 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.933 -2.090 2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.519 -3.109 2.894 1.00 0.00 H new ATOM 0 HG LEU A 15 4.620 -3.527 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.445 -5.387 2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.594 -3.802 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.263 -4.897 3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.691 -5.804 0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.442 -5.381 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.479 -4.557 0.189 1.00 0.00 H new ATOM 266 N LEU A 16 1.902 0.171 2.355 1.00 0.00 N ATOM 267 CA LEU A 16 1.018 1.120 3.027 1.00 0.00 C ATOM 268 C LEU A 16 -0.021 1.643 2.038 1.00 0.00 C ATOM 269 O LEU A 16 -1.203 1.673 2.360 1.00 0.00 O ATOM 270 CB LEU A 16 1.850 2.249 3.663 1.00 0.00 C ATOM 271 CG LEU A 16 1.014 3.286 4.450 1.00 0.00 C ATOM 272 CD1 LEU A 16 1.882 3.888 5.565 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.512 4.448 3.577 1.00 0.00 C ATOM 0 H LEU A 16 2.879 0.463 2.335 1.00 0.00 H new ATOM 0 HA LEU A 16 0.478 0.625 3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.587 1.808 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.402 2.765 2.878 1.00 0.00 H new ATOM 0 HG LEU A 16 0.146 2.754 4.840 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.300 4.620 6.124 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.211 3.096 6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.752 4.376 5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.067 5.139 4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.364 4.973 3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.117 4.057 2.778 1.00 0.00 H new ATOM 285 N LEU A 17 0.405 2.052 0.840 1.00 0.00 N ATOM 286 CA LEU A 17 -0.482 2.565 -0.191 1.00 0.00 C ATOM 287 C LEU A 17 -1.463 1.485 -0.632 1.00 0.00 C ATOM 288 O LEU A 17 -2.639 1.782 -0.813 1.00 0.00 O ATOM 289 CB LEU A 17 0.317 3.106 -1.389 1.00 0.00 C ATOM 290 CG LEU A 17 1.083 4.409 -1.089 1.00 0.00 C ATOM 291 CD1 LEU A 17 2.063 4.709 -2.230 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.143 5.607 -0.905 1.00 0.00 C ATOM 0 H LEU A 17 1.386 2.034 0.562 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.050 3.395 0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.027 2.345 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.366 3.280 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 17 1.621 4.259 -0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.602 5.631 -2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.773 3.887 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.511 4.822 -3.163 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.730 6.501 -0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.436 5.758 -1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.534 5.414 -0.073 1.00 0.00 H new ATOM 304 N LEU A 18 -1.000 0.243 -0.803 1.00 0.00 N ATOM 305 CA LEU A 18 -1.831 -0.876 -1.195 1.00 0.00 C ATOM 306 C LEU A 18 -2.904 -1.065 -0.121 1.00 0.00 C ATOM 307 O LEU A 18 -4.075 -1.199 -0.457 1.00 0.00 O ATOM 308 CB LEU A 18 -0.938 -2.112 -1.390 1.00 0.00 C ATOM 309 CG LEU A 18 -1.722 -3.422 -1.549 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.630 -3.425 -2.785 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.740 -4.596 -1.640 1.00 0.00 C ATOM 0 H LEU A 18 -0.020 -0.007 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.339 -0.703 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.314 -1.963 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.267 -2.202 -0.536 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.364 -3.521 -0.674 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.159 -4.376 -2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.352 -2.612 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.025 -3.289 -3.681 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.295 -5.527 -1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.086 -4.457 -2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.140 -4.640 -0.731 1.00 0.00 H new ATOM 323 N LEU A 19 -2.513 -1.059 1.158 1.00 0.00 N ATOM 324 CA LEU A 19 -3.432 -1.208 2.281 1.00 0.00 C ATOM 325 C LEU A 19 -4.445 -0.065 2.288 1.00 0.00 C ATOM 326 O LEU A 19 -5.619 -0.311 2.543 1.00 0.00 O ATOM 327 CB LEU A 19 -2.658 -1.337 3.587 1.00 0.00 C ATOM 328 CG LEU A 19 -3.539 -1.513 4.845 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.790 -2.369 5.876 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.901 -0.180 5.518 1.00 0.00 C ATOM 0 H LEU A 19 -1.539 -0.949 1.441 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.003 -2.130 2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.983 -2.189 3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.038 -0.450 3.715 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.462 -1.989 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.410 -2.494 6.764 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.570 -3.346 5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.858 -1.875 6.151 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.520 -0.371 6.394 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.989 0.333 5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.451 0.445 4.815 1.00 0.00 H new ATOM 342 N LEU A 20 -4.015 1.169 2.002 1.00 0.00 N ATOM 343 CA LEU A 20 -4.894 2.333 1.966 1.00 0.00 C ATOM 344 C LEU A 20 -5.956 2.129 0.887 1.00 0.00 C ATOM 345 O LEU A 20 -7.138 2.314 1.157 1.00 0.00 O ATOM 346 CB LEU A 20 -4.058 3.608 1.753 1.00 0.00 C ATOM 347 CG LEU A 20 -4.866 4.923 1.817 1.00 0.00 C ATOM 348 CD1 LEU A 20 -3.930 6.064 2.241 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.502 5.316 0.474 1.00 0.00 C ATOM 0 H LEU A 20 -3.041 1.385 1.788 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.416 2.452 2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.272 3.642 2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.565 3.546 0.783 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.671 4.758 2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.492 6.997 2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.509 5.843 3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.124 6.163 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.054 6.248 0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.720 5.449 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.184 4.529 0.150 1.00 0.00 H new ATOM 361 N ILE A 21 -5.549 1.744 -0.326 1.00 0.00 N ATOM 362 CA ILE A 21 -6.464 1.506 -1.442 1.00 0.00 C ATOM 363 C ILE A 21 -7.404 0.349 -1.075 1.00 0.00 C ATOM 364 O ILE A 21 -8.602 0.439 -1.336 1.00 0.00 O ATOM 365 CB ILE A 21 -5.654 1.260 -2.739 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.888 2.544 -3.147 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.558 0.815 -3.905 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.740 2.287 -4.133 1.00 0.00 C ATOM 0 H ILE A 21 -4.569 1.588 -0.561 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.088 2.379 -1.634 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.947 0.457 -2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.589 3.249 -3.594 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.487 3.018 -2.251 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.950 0.653 -4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.065 -0.112 -3.639 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.299 1.589 -4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.249 3.230 -4.374 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.018 1.607 -3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.137 1.841 -5.045 1.00 0.00 H new ATOM 380 N LEU A 22 -6.889 -0.719 -0.458 1.00 0.00 N ATOM 381 CA LEU A 22 -7.683 -1.873 -0.046 1.00 0.00 C ATOM 382 C LEU A 22 -8.771 -1.408 0.913 1.00 0.00 C ATOM 383 O LEU A 22 -9.935 -1.741 0.722 1.00 0.00 O ATOM 384 CB LEU A 22 -6.769 -2.938 0.583 1.00 0.00 C ATOM 385 CG LEU A 22 -7.466 -4.287 0.868 1.00 0.00 C ATOM 386 CD1 LEU A 22 -6.413 -5.404 0.866 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.188 -4.329 2.223 1.00 0.00 C ATOM 0 H LEU A 22 -5.899 -0.804 -0.230 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.166 -2.333 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.923 -3.113 -0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.365 -2.547 1.517 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.214 -4.420 0.087 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.896 -6.360 1.066 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.924 -5.442 -0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.670 -5.205 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.655 -5.305 2.357 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.469 -4.158 3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.954 -3.554 2.251 1.00 0.00 H new ATOM 399 N LEU A 23 -8.396 -0.635 1.934 1.00 0.00 N ATOM 400 CA LEU A 23 -9.304 -0.095 2.934 1.00 0.00 C ATOM 401 C LEU A 23 -10.353 0.808 2.275 1.00 0.00 C ATOM 402 O LEU A 23 -11.503 0.810 2.702 1.00 0.00 O ATOM 403 CB LEU A 23 -8.476 0.645 3.998 1.00 0.00 C ATOM 404 CG LEU A 23 -9.321 1.345 5.076 1.00 0.00 C ATOM 405 CD1 LEU A 23 -10.185 0.363 5.879 1.00 0.00 C ATOM 406 CD2 LEU A 23 -8.391 2.098 6.035 1.00 0.00 C ATOM 0 H LEU A 23 -7.425 -0.363 2.088 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.854 -0.899 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.806 -0.066 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.849 1.387 3.504 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.996 2.032 4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.760 0.911 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -10.866 -0.157 5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.543 -0.363 6.377 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.985 2.596 6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.707 1.393 6.507 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.819 2.841 5.479 1.00 0.00 H new ATOM 418 N LEU A 24 -9.972 1.563 1.240 1.00 0.00 N ATOM 419 CA LEU A 24 -10.865 2.452 0.506 1.00 0.00 C ATOM 420 C LEU A 24 -11.970 1.601 -0.122 1.00 0.00 C ATOM 421 O LEU A 24 -13.155 1.842 0.116 1.00 0.00 O ATOM 422 CB LEU A 24 -10.059 3.236 -0.550 1.00 0.00 C ATOM 423 CG LEU A 24 -10.689 4.570 -0.982 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.693 5.327 -1.872 1.00 0.00 C ATOM 425 CD2 LEU A 24 -12.011 4.419 -1.744 1.00 0.00 C ATOM 0 H LEU A 24 -9.016 1.570 0.886 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.326 3.186 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.063 3.432 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.934 2.607 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.915 5.115 -0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.131 6.275 -2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.777 5.517 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.463 4.727 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.390 5.405 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.845 3.835 -2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.739 3.910 -1.112 1.00 0.00 H new ATOM 437 N ILE A 25 -11.587 0.585 -0.900 1.00 0.00 N ATOM 438 CA ILE A 25 -12.546 -0.300 -1.555 1.00 0.00 C ATOM 439 C ILE A 25 -13.320 -1.113 -0.523 1.00 0.00 C ATOM 440 O ILE A 25 -14.492 -1.398 -0.743 1.00 0.00 O ATOM 441 CB ILE A 25 -11.860 -1.144 -2.656 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.145 -0.273 -3.719 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.841 -2.103 -3.356 1.00 0.00 C ATOM 444 CD1 ILE A 25 -12.041 0.724 -4.469 1.00 0.00 C ATOM 0 H ILE A 25 -10.611 0.356 -1.091 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.294 0.296 -2.078 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.107 -1.734 -2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.344 0.282 -3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.676 -0.933 -4.449 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.311 -2.672 -4.120 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.266 -2.788 -2.622 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.641 -1.528 -3.822 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.442 1.282 -5.188 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.828 0.182 -4.995 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.491 1.416 -3.757 1.00 0.00 H new