USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=0 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= -0.01 X(o=-0.01,f=-0.01) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.379 2.296 2.882 1.00 0.00 N ATOM 57 CA PRO A 5 17.130 2.302 3.637 1.00 0.00 C ATOM 58 C PRO A 5 15.963 2.853 2.815 1.00 0.00 C ATOM 59 O PRO A 5 14.817 2.470 3.049 1.00 0.00 O ATOM 60 CB PRO A 5 17.405 3.115 4.908 1.00 0.00 C ATOM 61 CG PRO A 5 18.625 3.964 4.552 1.00 0.00 C ATOM 62 CD PRO A 5 19.394 3.076 3.576 1.00 0.00 C ATOM 0 HA PRO A 5 16.819 1.290 3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.551 3.737 5.176 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.606 2.466 5.760 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.337 4.911 4.094 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.220 4.204 5.433 1.00 0.00 H new ATOM 0 HD2 PRO A 5 19.977 3.674 2.876 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.095 2.429 4.103 1.00 0.00 H new ATOM 70 N VAL A 6 16.222 3.713 1.825 1.00 0.00 N ATOM 71 CA VAL A 6 15.173 4.268 0.980 1.00 0.00 C ATOM 72 C VAL A 6 14.477 3.152 0.186 1.00 0.00 C ATOM 73 O VAL A 6 13.279 3.258 -0.056 1.00 0.00 O ATOM 74 CB VAL A 6 15.725 5.394 0.080 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.101 6.615 0.932 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.950 4.976 -0.753 1.00 0.00 C ATOM 0 H VAL A 6 17.160 4.039 1.592 1.00 0.00 H new ATOM 0 HA VAL A 6 14.413 4.728 1.612 1.00 0.00 H new ATOM 0 HB VAL A 6 14.924 5.635 -0.619 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.489 7.403 0.287 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.218 6.978 1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 6 16.863 6.332 1.658 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.282 5.818 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.756 4.669 -0.086 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.681 4.144 -1.403 1.00 0.00 H new ATOM 86 N HIS A 7 15.169 2.070 -0.197 1.00 0.00 N ATOM 87 CA HIS A 7 14.546 0.968 -0.932 1.00 0.00 C ATOM 88 C HIS A 7 13.622 0.219 0.037 1.00 0.00 C ATOM 89 O HIS A 7 12.516 -0.180 -0.325 1.00 0.00 O ATOM 90 CB HIS A 7 15.613 0.007 -1.482 1.00 0.00 C ATOM 91 CG HIS A 7 16.788 0.649 -2.178 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.770 1.640 -3.138 1.00 0.00 N ATOM 93 CD2 HIS A 7 18.092 0.290 -1.979 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.047 1.882 -3.492 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.886 1.100 -2.791 1.00 0.00 N ATOM 0 H HIS A 7 16.163 1.937 -0.008 1.00 0.00 H new ATOM 0 HA HIS A 7 13.982 1.361 -1.778 1.00 0.00 H new ATOM 0 HB2 HIS A 7 15.991 -0.596 -0.656 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.132 -0.677 -2.181 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.445 -0.483 -1.312 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.354 2.603 -4.235 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.905 1.099 -2.843 1.00 0.00 H new ATOM 103 N LEU A 8 14.053 0.037 1.292 1.00 0.00 N ATOM 104 CA LEU A 8 13.244 -0.637 2.306 1.00 0.00 C ATOM 105 C LEU A 8 11.983 0.209 2.517 1.00 0.00 C ATOM 106 O LEU A 8 10.876 -0.334 2.573 1.00 0.00 O ATOM 107 CB LEU A 8 14.023 -0.834 3.622 1.00 0.00 C ATOM 108 CG LEU A 8 14.976 -2.049 3.637 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.138 -1.940 2.641 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.551 -2.219 5.048 1.00 0.00 C ATOM 0 H LEU A 8 14.964 0.351 1.627 1.00 0.00 H new ATOM 0 HA LEU A 8 12.977 -1.639 1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.603 0.067 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.308 -0.941 4.438 1.00 0.00 H new ATOM 0 HG LEU A 8 14.381 -2.911 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.762 -2.831 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.743 -1.853 1.629 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.736 -1.059 2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.225 -3.076 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.100 -1.320 5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.738 -2.383 5.755 1.00 0.00 H new ATOM 122 N LYS A 9 12.139 1.538 2.590 1.00 0.00 N ATOM 123 CA LYS A 9 11.054 2.496 2.762 1.00 0.00 C ATOM 124 C LYS A 9 10.119 2.395 1.564 1.00 0.00 C ATOM 125 O LYS A 9 8.916 2.299 1.760 1.00 0.00 O ATOM 126 CB LYS A 9 11.645 3.917 2.902 1.00 0.00 C ATOM 127 CG LYS A 9 10.696 4.961 3.516 1.00 0.00 C ATOM 128 CD LYS A 9 10.716 4.898 5.050 1.00 0.00 C ATOM 129 CE LYS A 9 9.935 6.043 5.724 1.00 0.00 C ATOM 130 NZ LYS A 9 8.475 6.005 5.468 1.00 0.00 N ATOM 0 H LYS A 9 13.055 1.983 2.528 1.00 0.00 H new ATOM 0 HA LYS A 9 10.485 2.278 3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.544 3.861 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.953 4.264 1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.987 5.959 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.682 4.790 3.156 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.297 3.945 5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.750 4.923 5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.107 6.003 6.800 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.331 6.996 5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.017 6.804 5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.300 6.073 4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.083 5.111 5.827 1.00 0.00 H new ATOM 144 N ARG A 10 10.646 2.371 0.338 1.00 0.00 N ATOM 145 CA ARG A 10 9.906 2.263 -0.908 1.00 0.00 C ATOM 146 C ARG A 10 9.045 1.007 -0.931 1.00 0.00 C ATOM 147 O ARG A 10 7.950 1.074 -1.493 1.00 0.00 O ATOM 148 CB ARG A 10 10.949 2.269 -2.039 1.00 0.00 C ATOM 149 CG ARG A 10 10.430 2.026 -3.453 1.00 0.00 C ATOM 150 CD ARG A 10 9.523 3.155 -3.931 1.00 0.00 C ATOM 151 NE ARG A 10 8.090 2.828 -3.774 1.00 0.00 N ATOM 152 CZ ARG A 10 7.060 3.320 -4.478 1.00 0.00 C ATOM 153 NH1 ARG A 10 7.263 4.197 -5.461 1.00 0.00 N ATOM 154 NH2 ARG A 10 5.821 2.932 -4.183 1.00 0.00 N ATOM 0 H ARG A 10 11.653 2.430 0.187 1.00 0.00 H new ATOM 0 HA ARG A 10 9.213 3.095 -1.028 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.460 3.232 -2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.697 1.508 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 10 11.273 1.925 -4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.882 1.084 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.750 4.062 -3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.732 3.367 -4.980 1.00 0.00 H new ATOM 0 HE ARG A 10 7.858 2.151 -3.047 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.210 4.501 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.471 4.564 -5.989 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.662 2.266 -3.427 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.031 3.301 -4.713 1.00 0.00 H new ATOM 168 N LEU A 11 9.510 -0.114 -0.370 1.00 0.00 N ATOM 169 CA LEU A 11 8.745 -1.350 -0.351 1.00 0.00 C ATOM 170 C LEU A 11 7.622 -1.160 0.652 1.00 0.00 C ATOM 171 O LEU A 11 6.467 -1.414 0.336 1.00 0.00 O ATOM 172 CB LEU A 11 9.654 -2.545 -0.017 1.00 0.00 C ATOM 173 CG LEU A 11 8.890 -3.871 0.177 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.031 -4.261 -1.031 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.900 -4.989 0.459 1.00 0.00 C ATOM 0 H LEU A 11 10.423 -0.183 0.080 1.00 0.00 H new ATOM 0 HA LEU A 11 8.319 -1.574 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.383 -2.670 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.213 -2.322 0.892 1.00 0.00 H new ATOM 0 HG LEU A 11 8.208 -3.728 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.522 -5.203 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.292 -3.482 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.668 -4.376 -1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.370 -5.931 0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.587 -5.079 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.462 -4.752 1.362 1.00 0.00 H new ATOM 187 N LYS A 12 7.950 -0.693 1.861 1.00 0.00 N ATOM 188 CA LYS A 12 6.925 -0.457 2.878 1.00 0.00 C ATOM 189 C LYS A 12 5.876 0.548 2.394 1.00 0.00 C ATOM 190 O LYS A 12 4.709 0.378 2.704 1.00 0.00 O ATOM 191 CB LYS A 12 7.584 -0.030 4.201 1.00 0.00 C ATOM 192 CG LYS A 12 7.563 -1.142 5.262 1.00 0.00 C ATOM 193 CD LYS A 12 8.039 -2.530 4.804 1.00 0.00 C ATOM 194 CE LYS A 12 9.489 -2.581 4.320 1.00 0.00 C ATOM 195 NZ LYS A 12 9.872 -3.958 3.933 1.00 0.00 N ATOM 0 H LYS A 12 8.902 -0.474 2.155 1.00 0.00 H new ATOM 0 HA LYS A 12 6.390 -1.389 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.616 0.264 4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.070 0.848 4.591 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.184 -0.827 6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.544 -1.237 5.638 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.921 -3.230 5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.389 -2.875 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.616 -1.912 3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.152 -2.223 5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.860 -3.965 3.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.772 -4.590 4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.253 -4.288 3.165 1.00 0.00 H new ATOM 209 N LEU A 13 6.270 1.560 1.622 1.00 0.00 N ATOM 210 CA LEU A 13 5.377 2.578 1.082 1.00 0.00 C ATOM 211 C LEU A 13 4.448 1.939 0.057 1.00 0.00 C ATOM 212 O LEU A 13 3.269 2.259 0.030 1.00 0.00 O ATOM 213 CB LEU A 13 6.199 3.715 0.448 1.00 0.00 C ATOM 214 CG LEU A 13 5.344 4.815 -0.215 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.458 5.550 0.798 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.276 5.821 -0.902 1.00 0.00 C ATOM 0 H LEU A 13 7.244 1.696 1.350 1.00 0.00 H new ATOM 0 HA LEU A 13 4.774 3.004 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.824 4.169 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.870 3.291 -0.299 1.00 0.00 H new ATOM 0 HG LEU A 13 4.685 4.338 -0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.875 6.315 0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.783 4.839 1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.085 6.020 1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.682 6.603 -1.374 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.940 6.267 -0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.869 5.309 -1.659 1.00 0.00 H new ATOM 228 N LEU A 14 4.986 1.077 -0.813 1.00 0.00 N ATOM 229 CA LEU A 14 4.204 0.387 -1.832 1.00 0.00 C ATOM 230 C LEU A 14 3.155 -0.486 -1.147 1.00 0.00 C ATOM 231 O LEU A 14 1.989 -0.435 -1.521 1.00 0.00 O ATOM 232 CB LEU A 14 5.154 -0.424 -2.732 1.00 0.00 C ATOM 233 CG LEU A 14 4.480 -1.048 -3.973 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.544 -1.194 -5.069 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.866 -2.427 -3.698 1.00 0.00 C ATOM 0 H LEU A 14 5.978 0.841 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 14 3.675 1.095 -2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.965 0.226 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.605 -1.220 -2.140 1.00 0.00 H new ATOM 0 HG LEU A 14 3.665 -0.389 -4.273 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.092 -1.634 -5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.950 -0.213 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.347 -1.840 -4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.409 -2.810 -4.610 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.646 -3.113 -3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.107 -2.339 -2.921 1.00 0.00 H new ATOM 247 N LEU A 15 3.571 -1.257 -0.138 1.00 0.00 N ATOM 248 CA LEU A 15 2.676 -2.140 0.608 1.00 0.00 C ATOM 249 C LEU A 15 1.611 -1.320 1.337 1.00 0.00 C ATOM 250 O LEU A 15 0.444 -1.698 1.325 1.00 0.00 O ATOM 251 CB LEU A 15 3.475 -3.010 1.592 1.00 0.00 C ATOM 252 CG LEU A 15 4.356 -4.070 0.898 1.00 0.00 C ATOM 253 CD1 LEU A 15 5.359 -4.647 1.904 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.529 -5.210 0.292 1.00 0.00 C ATOM 0 H LEU A 15 4.539 -1.285 0.183 1.00 0.00 H new ATOM 0 HA LEU A 15 2.172 -2.805 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.108 -2.366 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.782 -3.511 2.268 1.00 0.00 H new ATOM 0 HG LEU A 15 4.880 -3.573 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.980 -5.395 1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.992 -3.846 2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.820 -5.110 2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.195 -5.929 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.962 -5.707 1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.841 -4.806 -0.450 1.00 0.00 H new ATOM 266 N LEU A 16 2.004 -0.199 1.952 1.00 0.00 N ATOM 267 CA LEU A 16 1.089 0.683 2.667 1.00 0.00 C ATOM 268 C LEU A 16 0.039 1.206 1.697 1.00 0.00 C ATOM 269 O LEU A 16 -1.136 1.196 2.037 1.00 0.00 O ATOM 270 CB LEU A 16 1.868 1.818 3.355 1.00 0.00 C ATOM 271 CG LEU A 16 0.985 2.786 4.175 1.00 0.00 C ATOM 272 CD1 LEU A 16 1.816 3.368 5.328 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.449 3.968 3.351 1.00 0.00 C ATOM 0 H LEU A 16 2.973 0.119 1.965 1.00 0.00 H new ATOM 0 HA LEU A 16 0.575 0.132 3.455 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.618 1.381 4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.404 2.388 2.596 1.00 0.00 H new ATOM 0 HG LEU A 16 0.133 2.204 4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.200 4.052 5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.166 2.559 5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.673 3.907 4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.163 4.608 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.285 4.544 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.156 3.592 2.526 1.00 0.00 H new ATOM 285 N LEU A 17 0.443 1.651 0.501 1.00 0.00 N ATOM 286 CA LEU A 17 -0.483 2.161 -0.496 1.00 0.00 C ATOM 287 C LEU A 17 -1.450 1.073 -0.938 1.00 0.00 C ATOM 288 O LEU A 17 -2.633 1.359 -1.070 1.00 0.00 O ATOM 289 CB LEU A 17 0.251 2.769 -1.709 1.00 0.00 C ATOM 290 CG LEU A 17 0.180 4.304 -1.794 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.251 4.805 -2.032 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.792 4.982 -0.562 1.00 0.00 C ATOM 0 H LEU A 17 1.419 1.664 0.206 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.053 2.964 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.298 2.468 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.170 2.347 -2.621 1.00 0.00 H new ATOM 0 HG LEU A 17 0.780 4.586 -2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.251 5.894 -2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.628 4.396 -2.969 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.891 4.481 -1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.719 6.064 -0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.253 4.668 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.840 4.697 -0.473 1.00 0.00 H new ATOM 304 N LEU A 18 -0.966 -0.153 -1.159 1.00 0.00 N ATOM 305 CA LEU A 18 -1.793 -1.278 -1.565 1.00 0.00 C ATOM 306 C LEU A 18 -2.898 -1.458 -0.524 1.00 0.00 C ATOM 307 O LEU A 18 -4.077 -1.465 -0.869 1.00 0.00 O ATOM 308 CB LEU A 18 -0.896 -2.520 -1.724 1.00 0.00 C ATOM 309 CG LEU A 18 -1.563 -3.662 -2.506 1.00 0.00 C ATOM 310 CD1 LEU A 18 -0.479 -4.633 -2.996 1.00 0.00 C ATOM 311 CD2 LEU A 18 -2.593 -4.462 -1.697 1.00 0.00 C ATOM 0 H LEU A 18 0.021 -0.388 -1.058 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.274 -1.109 -2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.024 -2.231 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.614 -2.883 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.101 -3.191 -3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.944 -5.447 -3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.219 -4.103 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.059 -5.040 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.016 -5.248 -2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.107 -4.910 -0.831 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.389 -3.797 -1.363 1.00 0.00 H new ATOM 323 N LEU A 19 -2.508 -1.571 0.748 1.00 0.00 N ATOM 324 CA LEU A 19 -3.429 -1.733 1.867 1.00 0.00 C ATOM 325 C LEU A 19 -4.390 -0.547 1.957 1.00 0.00 C ATOM 326 O LEU A 19 -5.585 -0.757 2.141 1.00 0.00 O ATOM 327 CB LEU A 19 -2.636 -1.966 3.151 1.00 0.00 C ATOM 328 CG LEU A 19 -3.416 -2.225 4.460 1.00 0.00 C ATOM 329 CD1 LEU A 19 -3.993 -0.963 5.115 1.00 0.00 C ATOM 330 CD2 LEU A 19 -4.501 -3.298 4.304 1.00 0.00 C ATOM 0 H LEU A 19 -1.528 -1.552 1.030 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.054 -2.612 1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.976 -2.817 2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.999 -1.096 3.311 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.657 -2.606 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.524 -1.237 6.027 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.182 -0.277 5.359 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.683 -0.478 4.425 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.015 -3.437 5.255 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.218 -2.983 3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.042 -4.238 3.999 1.00 0.00 H new ATOM 342 N LEU A 20 -3.896 0.686 1.812 1.00 0.00 N ATOM 343 CA LEU A 20 -4.716 1.888 1.887 1.00 0.00 C ATOM 344 C LEU A 20 -5.795 1.874 0.809 1.00 0.00 C ATOM 345 O LEU A 20 -6.955 2.116 1.120 1.00 0.00 O ATOM 346 CB LEU A 20 -3.830 3.141 1.790 1.00 0.00 C ATOM 347 CG LEU A 20 -4.614 4.469 1.833 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.409 4.641 3.134 1.00 0.00 C ATOM 349 CD2 LEU A 20 -3.626 5.633 1.695 1.00 0.00 C ATOM 0 H LEU A 20 -2.909 0.874 1.638 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.223 1.911 2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.111 3.129 2.609 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.258 3.098 0.863 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.329 4.457 1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.942 5.592 3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.126 3.826 3.233 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.725 4.628 3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.170 6.577 1.724 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.910 5.601 2.516 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.095 5.549 0.747 1.00 0.00 H new ATOM 361 N ILE A 21 -5.431 1.610 -0.447 1.00 0.00 N ATOM 362 CA ILE A 21 -6.383 1.565 -1.554 1.00 0.00 C ATOM 363 C ILE A 21 -7.367 0.410 -1.333 1.00 0.00 C ATOM 364 O ILE A 21 -8.553 0.580 -1.605 1.00 0.00 O ATOM 365 CB ILE A 21 -5.621 1.500 -2.900 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.803 2.790 -3.170 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.547 1.214 -4.095 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.616 4.084 -3.329 1.00 0.00 C ATOM 0 H ILE A 21 -4.467 1.422 -0.724 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.981 2.475 -1.593 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.931 0.662 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.097 2.927 -2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.215 2.640 -4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.958 1.180 -5.012 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.045 0.256 -3.948 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.294 2.004 -4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.939 4.918 -3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.303 3.981 -4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.183 4.272 -2.417 1.00 0.00 H new ATOM 380 N LEU A 22 -6.911 -0.741 -0.825 1.00 0.00 N ATOM 381 CA LEU A 22 -7.781 -1.885 -0.560 1.00 0.00 C ATOM 382 C LEU A 22 -8.842 -1.473 0.458 1.00 0.00 C ATOM 383 O LEU A 22 -10.030 -1.697 0.243 1.00 0.00 O ATOM 384 CB LEU A 22 -6.950 -3.070 -0.045 1.00 0.00 C ATOM 385 CG LEU A 22 -7.782 -4.329 0.271 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.519 -4.873 -0.959 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.851 -5.416 0.822 1.00 0.00 C ATOM 0 H LEU A 22 -5.932 -0.902 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.275 -2.200 -1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.196 -3.323 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.418 -2.763 0.855 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.537 -4.049 1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.089 -5.759 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.198 -4.111 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.795 -5.136 -1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.431 -6.311 1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.091 -5.655 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.369 -5.056 1.731 1.00 0.00 H new ATOM 399 N LEU A 23 -8.402 -0.858 1.557 1.00 0.00 N ATOM 400 CA LEU A 23 -9.248 -0.372 2.637 1.00 0.00 C ATOM 401 C LEU A 23 -10.237 0.662 2.096 1.00 0.00 C ATOM 402 O LEU A 23 -11.410 0.629 2.456 1.00 0.00 O ATOM 403 CB LEU A 23 -8.348 0.179 3.756 1.00 0.00 C ATOM 404 CG LEU A 23 -9.124 0.596 5.019 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.251 0.370 6.261 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.552 2.071 5.002 1.00 0.00 C ATOM 0 H LEU A 23 -7.411 -0.681 1.721 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.847 -1.178 3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.612 -0.578 4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.797 1.040 3.377 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.024 -0.019 5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.803 0.666 7.153 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.986 -0.685 6.332 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.343 0.968 6.181 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.094 2.303 5.919 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.668 2.705 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.197 2.253 4.143 1.00 0.00 H new ATOM 418 N LEU A 24 -9.781 1.561 1.219 1.00 0.00 N ATOM 419 CA LEU A 24 -10.600 2.597 0.600 1.00 0.00 C ATOM 420 C LEU A 24 -11.736 1.926 -0.169 1.00 0.00 C ATOM 421 O LEU A 24 -12.903 2.243 0.043 1.00 0.00 O ATOM 422 CB LEU A 24 -9.714 3.460 -0.322 1.00 0.00 C ATOM 423 CG LEU A 24 -10.256 4.869 -0.617 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.154 5.686 -1.307 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.502 4.883 -1.510 1.00 0.00 C ATOM 0 H LEU A 24 -8.808 1.586 0.915 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.036 3.254 1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.728 3.555 0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.580 2.934 -1.267 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.550 5.297 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.525 6.688 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.286 5.753 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.868 5.197 -2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.822 5.912 -1.671 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.267 4.421 -2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.303 4.325 -1.025 1.00 0.00 H new ATOM 437 N ILE A 25 -11.396 0.975 -1.041 1.00 0.00 N ATOM 438 CA ILE A 25 -12.362 0.242 -1.855 1.00 0.00 C ATOM 439 C ILE A 25 -13.298 -0.582 -0.970 1.00 0.00 C ATOM 440 O ILE A 25 -14.462 -0.758 -1.328 1.00 0.00 O ATOM 441 CB ILE A 25 -11.625 -0.571 -2.950 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.930 0.391 -3.947 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.569 -1.514 -3.722 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.905 -0.295 -4.859 1.00 0.00 C ATOM 0 H ILE A 25 -10.430 0.690 -1.202 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.012 0.937 -2.387 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.884 -1.189 -2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.690 0.869 -4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.431 1.182 -3.386 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.002 -2.059 -4.476 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.024 -2.221 -3.028 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.350 -0.929 -4.208 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.462 0.443 -5.528 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.123 -0.749 -4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.401 -1.067 -5.448 1.00 0.00 H new