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= -0.0232 X(o=-0.023,f=-0.023) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= 0.0916 (180deg=-0.183) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.436 2.411 2.224 1.00 0.00 N ATOM 57 CA PRO A 5 17.217 2.674 2.979 1.00 0.00 C ATOM 58 C PRO A 5 16.060 3.200 2.133 1.00 0.00 C ATOM 59 O PRO A 5 14.912 2.890 2.438 1.00 0.00 O ATOM 60 CB PRO A 5 17.611 3.616 4.123 1.00 0.00 C ATOM 61 CG PRO A 5 18.960 4.194 3.696 1.00 0.00 C ATOM 62 CD PRO A 5 19.567 3.079 2.848 1.00 0.00 C ATOM 0 HA PRO A 5 16.814 1.740 3.370 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.869 4.402 4.263 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.690 3.080 5.069 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.841 5.114 3.124 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.586 4.432 4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.248 3.482 2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.142 2.387 3.462 1.00 0.00 H new ATOM 70 N VAL A 6 16.322 3.949 1.058 1.00 0.00 N ATOM 71 CA VAL A 6 15.263 4.475 0.199 1.00 0.00 C ATOM 72 C VAL A 6 14.474 3.338 -0.470 1.00 0.00 C ATOM 73 O VAL A 6 13.257 3.456 -0.627 1.00 0.00 O ATOM 74 CB VAL A 6 15.843 5.481 -0.821 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.321 6.750 -0.098 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.009 4.922 -1.656 1.00 0.00 C ATOM 0 H VAL A 6 17.264 4.204 0.763 1.00 0.00 H new ATOM 0 HA VAL A 6 14.549 5.021 0.816 1.00 0.00 H new ATOM 0 HB VAL A 6 15.029 5.702 -1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.728 7.452 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 6 15.481 7.211 0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.094 6.488 0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.361 5.687 -2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.824 4.630 -0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.669 4.053 -2.219 1.00 0.00 H new ATOM 86 N HIS A 7 15.131 2.238 -0.858 1.00 0.00 N ATOM 87 CA HIS A 7 14.453 1.108 -1.485 1.00 0.00 C ATOM 88 C HIS A 7 13.619 0.410 -0.418 1.00 0.00 C ATOM 89 O HIS A 7 12.455 0.104 -0.661 1.00 0.00 O ATOM 90 CB HIS A 7 15.452 0.134 -2.126 1.00 0.00 C ATOM 91 CG HIS A 7 16.494 0.795 -2.992 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.289 1.642 -4.061 1.00 0.00 N ATOM 93 CD2 HIS A 7 17.843 0.677 -2.816 1.00 0.00 C ATOM 94 CE1 HIS A 7 17.497 2.042 -4.499 1.00 0.00 C ATOM 95 NE2 HIS A 7 18.471 1.501 -3.750 1.00 0.00 N ATOM 0 H HIS A 7 16.137 2.111 -0.746 1.00 0.00 H new ATOM 0 HA HIS A 7 13.812 1.467 -2.290 1.00 0.00 H new ATOM 0 HB2 HIS A 7 15.954 -0.425 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.901 -0.589 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.336 0.056 -2.083 1.00 0.00 H new ATOM 0 HE1 HIS A 7 17.660 2.705 -5.336 1.00 0.00 H new ATOM 0 HE2 HIS A 7 19.474 1.661 -3.845 1.00 0.00 H new ATOM 103 N LEU A 8 14.191 0.197 0.775 1.00 0.00 N ATOM 104 CA LEU A 8 13.489 -0.443 1.886 1.00 0.00 C ATOM 105 C LEU A 8 12.230 0.377 2.193 1.00 0.00 C ATOM 106 O LEU A 8 11.145 -0.185 2.345 1.00 0.00 O ATOM 107 CB LEU A 8 14.401 -0.576 3.121 1.00 0.00 C ATOM 108 CG LEU A 8 15.703 -1.373 2.889 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.521 -1.412 4.183 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.440 -2.807 2.411 1.00 0.00 C ATOM 0 H LEU A 8 15.151 0.464 0.993 1.00 0.00 H new ATOM 0 HA LEU A 8 13.202 -1.457 1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.662 0.423 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.837 -1.056 3.920 1.00 0.00 H new ATOM 0 HG LEU A 8 16.256 -0.862 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.439 -1.975 4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.769 -0.395 4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.938 -1.893 4.968 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.390 -3.321 2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.852 -3.338 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.891 -2.782 1.470 1.00 0.00 H new ATOM 122 N LYS A 9 12.356 1.710 2.221 1.00 0.00 N ATOM 123 CA LYS A 9 11.255 2.628 2.470 1.00 0.00 C ATOM 124 C LYS A 9 10.200 2.423 1.390 1.00 0.00 C ATOM 125 O LYS A 9 9.041 2.216 1.729 1.00 0.00 O ATOM 126 CB LYS A 9 11.765 4.085 2.497 1.00 0.00 C ATOM 127 CG LYS A 9 10.842 5.035 3.276 1.00 0.00 C ATOM 128 CD LYS A 9 11.180 5.015 4.774 1.00 0.00 C ATOM 129 CE LYS A 9 10.197 5.883 5.574 1.00 0.00 C ATOM 130 NZ LYS A 9 10.542 5.933 7.015 1.00 0.00 N ATOM 0 H LYS A 9 13.247 2.182 2.067 1.00 0.00 H new ATOM 0 HA LYS A 9 10.809 2.427 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.759 4.107 2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.867 4.446 1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.945 6.049 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.803 4.742 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.149 3.990 5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.197 5.378 4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.193 6.894 5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.188 5.489 5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.853 6.529 7.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.521 4.971 7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.495 6.334 7.130 1.00 0.00 H new ATOM 144 N ARG A 10 10.569 2.450 0.105 1.00 0.00 N ATOM 145 CA ARG A 10 9.633 2.258 -0.995 1.00 0.00 C ATOM 146 C ARG A 10 8.940 0.896 -0.932 1.00 0.00 C ATOM 147 O ARG A 10 7.771 0.820 -1.298 1.00 0.00 O ATOM 148 CB ARG A 10 10.372 2.451 -2.333 1.00 0.00 C ATOM 149 CG ARG A 10 10.376 3.925 -2.776 1.00 0.00 C ATOM 150 CD ARG A 10 10.879 4.130 -4.214 1.00 0.00 C ATOM 151 NE ARG A 10 9.921 3.633 -5.226 1.00 0.00 N ATOM 152 CZ ARG A 10 9.871 3.986 -6.522 1.00 0.00 C ATOM 153 NH1 ARG A 10 10.744 4.857 -7.027 1.00 0.00 N ATOM 154 NH2 ARG A 10 8.939 3.460 -7.316 1.00 0.00 N ATOM 0 H ARG A 10 11.531 2.607 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 10 8.844 3.005 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.399 2.098 -2.235 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.897 1.842 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.365 4.324 -2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.003 4.500 -2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.063 5.191 -4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.833 3.617 -4.338 1.00 0.00 H new ATOM 0 HE ARG A 10 9.229 2.954 -4.908 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.462 5.265 -6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.694 5.116 -8.012 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.266 2.792 -6.940 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.898 3.726 -8.300 1.00 0.00 H new ATOM 168 N LEU A 11 9.609 -0.164 -0.473 1.00 0.00 N ATOM 169 CA LEU A 11 9.028 -1.504 -0.389 1.00 0.00 C ATOM 170 C LEU A 11 8.007 -1.549 0.737 1.00 0.00 C ATOM 171 O LEU A 11 7.101 -2.382 0.737 1.00 0.00 O ATOM 172 CB LEU A 11 10.130 -2.556 -0.164 1.00 0.00 C ATOM 173 CG LEU A 11 10.979 -2.841 -1.420 1.00 0.00 C ATOM 174 CD1 LEU A 11 12.258 -3.587 -1.023 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.205 -3.672 -2.451 1.00 0.00 C ATOM 0 H LEU A 11 10.574 -0.116 -0.148 1.00 0.00 H new ATOM 0 HA LEU A 11 8.527 -1.735 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.786 -2.217 0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.670 -3.485 0.172 1.00 0.00 H new ATOM 0 HG LEU A 11 11.230 -1.883 -1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.854 -3.786 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.835 -2.976 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.995 -4.530 -0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.836 -3.852 -3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.917 -4.625 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.310 -3.130 -2.758 1.00 0.00 H new ATOM 187 N LYS A 12 8.190 -0.735 1.774 1.00 0.00 N ATOM 188 CA LYS A 12 7.256 -0.670 2.890 1.00 0.00 C ATOM 189 C LYS A 12 6.113 0.292 2.568 1.00 0.00 C ATOM 190 O LYS A 12 4.978 0.005 2.927 1.00 0.00 O ATOM 191 CB LYS A 12 8.014 -0.376 4.188 1.00 0.00 C ATOM 192 CG LYS A 12 8.323 -1.676 4.963 1.00 0.00 C ATOM 193 CD LYS A 12 9.244 -2.682 4.232 1.00 0.00 C ATOM 194 CE LYS A 12 8.632 -4.072 3.951 1.00 0.00 C ATOM 195 NZ LYS A 12 7.437 -4.061 3.068 1.00 0.00 N ATOM 0 H LYS A 12 8.987 -0.105 1.862 1.00 0.00 H new ATOM 0 HA LYS A 12 6.774 -1.634 3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.944 0.143 3.959 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.422 0.292 4.814 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.785 -1.411 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.381 -2.174 5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.550 -2.242 3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.147 -2.817 4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.395 -4.704 3.498 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.360 -4.532 4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.186 -5.037 2.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.640 -3.619 3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.648 -3.519 2.206 1.00 0.00 H new ATOM 209 N LEU A 13 6.396 1.384 1.859 1.00 0.00 N ATOM 210 CA LEU A 13 5.420 2.387 1.459 1.00 0.00 C ATOM 211 C LEU A 13 4.425 1.748 0.501 1.00 0.00 C ATOM 212 O LEU A 13 3.232 1.941 0.673 1.00 0.00 O ATOM 213 CB LEU A 13 6.121 3.592 0.810 1.00 0.00 C ATOM 214 CG LEU A 13 5.149 4.675 0.293 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.286 5.273 1.411 1.00 0.00 C ATOM 216 CD2 LEU A 13 5.965 5.791 -0.371 1.00 0.00 C ATOM 0 H LEU A 13 7.341 1.598 1.539 1.00 0.00 H new ATOM 0 HA LEU A 13 4.887 2.754 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.798 4.042 1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.733 3.240 -0.020 1.00 0.00 H new ATOM 0 HG LEU A 13 4.472 4.204 -0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.621 6.029 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.693 4.484 1.874 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.930 5.732 2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.291 6.564 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.649 6.225 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.536 5.379 -1.203 1.00 0.00 H new ATOM 228 N LEU A 14 4.907 0.971 -0.476 1.00 0.00 N ATOM 229 CA LEU A 14 4.050 0.293 -1.443 1.00 0.00 C ATOM 230 C LEU A 14 3.069 -0.625 -0.717 1.00 0.00 C ATOM 231 O LEU A 14 1.901 -0.671 -1.083 1.00 0.00 O ATOM 232 CB LEU A 14 4.927 -0.467 -2.453 1.00 0.00 C ATOM 233 CG LEU A 14 4.128 -1.169 -3.576 1.00 0.00 C ATOM 234 CD1 LEU A 14 4.974 -1.185 -4.856 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.761 -2.620 -3.231 1.00 0.00 C ATOM 0 H LEU A 14 5.903 0.798 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 14 3.457 1.020 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.632 0.231 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.515 -1.213 -1.919 1.00 0.00 H new ATOM 0 HG LEU A 14 3.202 -0.609 -3.706 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.418 -1.678 -5.653 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.204 -0.162 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.902 -1.726 -4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.202 -3.060 -4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.671 -3.195 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.149 -2.636 -2.329 1.00 0.00 H new ATOM 247 N LEU A 15 3.535 -1.351 0.307 1.00 0.00 N ATOM 248 CA LEU A 15 2.692 -2.254 1.076 1.00 0.00 C ATOM 249 C LEU A 15 1.626 -1.459 1.829 1.00 0.00 C ATOM 250 O LEU A 15 0.457 -1.831 1.804 1.00 0.00 O ATOM 251 CB LEU A 15 3.604 -3.072 1.999 1.00 0.00 C ATOM 252 CG LEU A 15 2.946 -4.182 2.834 1.00 0.00 C ATOM 253 CD1 LEU A 15 2.230 -3.681 4.093 1.00 0.00 C ATOM 254 CD2 LEU A 15 2.036 -5.101 2.015 1.00 0.00 C ATOM 0 H LEU A 15 4.506 -1.324 0.619 1.00 0.00 H new ATOM 0 HA LEU A 15 2.150 -2.946 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.383 -3.527 1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.098 -2.382 2.683 1.00 0.00 H new ATOM 0 HG LEU A 15 3.790 -4.780 3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.794 -4.527 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.945 -3.175 4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.441 -2.984 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.605 -5.861 2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.236 -4.513 1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.618 -5.584 1.230 1.00 0.00 H new ATOM 266 N LEU A 16 2.023 -0.366 2.491 1.00 0.00 N ATOM 267 CA LEU A 16 1.100 0.484 3.237 1.00 0.00 C ATOM 268 C LEU A 16 0.051 1.054 2.281 1.00 0.00 C ATOM 269 O LEU A 16 -1.133 1.030 2.594 1.00 0.00 O ATOM 270 CB LEU A 16 1.894 1.576 3.980 1.00 0.00 C ATOM 271 CG LEU A 16 1.112 2.455 4.982 1.00 0.00 C ATOM 272 CD1 LEU A 16 0.255 3.546 4.329 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.276 1.631 5.967 1.00 0.00 C ATOM 0 H LEU A 16 2.992 -0.050 2.522 1.00 0.00 H new ATOM 0 HA LEU A 16 0.567 -0.093 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.710 1.094 4.518 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.346 2.232 3.236 1.00 0.00 H new ATOM 0 HG LEU A 16 1.891 2.970 5.544 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.260 4.116 5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.894 4.213 3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.480 3.085 3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.251 2.301 6.646 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.447 1.030 5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.931 0.975 6.540 1.00 0.00 H new ATOM 285 N LEU A 17 0.472 1.536 1.108 1.00 0.00 N ATOM 286 CA LEU A 17 -0.414 2.096 0.100 1.00 0.00 C ATOM 287 C LEU A 17 -1.402 1.039 -0.383 1.00 0.00 C ATOM 288 O LEU A 17 -2.575 1.353 -0.536 1.00 0.00 O ATOM 289 CB LEU A 17 0.403 2.685 -1.062 1.00 0.00 C ATOM 290 CG LEU A 17 -0.465 3.268 -2.198 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.354 4.426 -1.725 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.456 3.768 -3.319 1.00 0.00 C ATOM 0 H LEU A 17 1.454 1.545 0.834 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.990 2.908 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.055 3.469 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.048 1.908 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.123 2.475 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.943 4.798 -2.563 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.023 4.074 -0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.729 5.229 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.147 4.182 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.119 4.540 -2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.051 2.937 -3.699 1.00 0.00 H new ATOM 304 N LEU A 18 -0.952 -0.196 -0.629 1.00 0.00 N ATOM 305 CA LEU A 18 -1.812 -1.278 -1.071 1.00 0.00 C ATOM 306 C LEU A 18 -2.896 -1.494 -0.010 1.00 0.00 C ATOM 307 O LEU A 18 -4.070 -1.602 -0.353 1.00 0.00 O ATOM 308 CB LEU A 18 -0.949 -2.525 -1.331 1.00 0.00 C ATOM 309 CG LEU A 18 -1.765 -3.810 -1.528 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.688 -3.746 -2.751 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.809 -5.001 -1.673 1.00 0.00 C ATOM 0 H LEU A 18 0.026 -0.466 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.317 -1.045 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.337 -2.354 -2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.265 -2.664 -0.493 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.400 -3.928 -0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.240 -4.682 -2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.390 -2.921 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.091 -3.590 -3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.386 -5.915 -1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.161 -4.845 -2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.200 -5.090 -0.773 1.00 0.00 H new ATOM 323 N LEU A 19 -2.506 -1.545 1.269 1.00 0.00 N ATOM 324 CA LEU A 19 -3.439 -1.722 2.376 1.00 0.00 C ATOM 325 C LEU A 19 -4.421 -0.550 2.430 1.00 0.00 C ATOM 326 O LEU A 19 -5.608 -0.770 2.652 1.00 0.00 O ATOM 327 CB LEU A 19 -2.678 -1.938 3.680 1.00 0.00 C ATOM 328 CG LEU A 19 -3.576 -2.144 4.923 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.853 -3.051 5.927 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.916 -0.830 5.644 1.00 0.00 C ATOM 0 H LEU A 19 -1.532 -1.464 1.561 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.037 -2.620 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.030 -2.808 3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.030 -1.079 3.854 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.505 -2.588 4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.483 -3.198 6.804 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.646 -4.015 5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.915 -2.585 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.548 -1.041 6.507 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.996 -0.349 5.977 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.445 -0.166 4.960 1.00 0.00 H new ATOM 342 N LEU A 20 -3.948 0.683 2.221 1.00 0.00 N ATOM 343 CA LEU A 20 -4.782 1.880 2.235 1.00 0.00 C ATOM 344 C LEU A 20 -5.826 1.784 1.125 1.00 0.00 C ATOM 345 O LEU A 20 -7.004 2.000 1.388 1.00 0.00 O ATOM 346 CB LEU A 20 -3.896 3.136 2.122 1.00 0.00 C ATOM 347 CG LEU A 20 -4.601 4.509 2.169 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.268 4.917 0.848 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.594 4.631 3.332 1.00 0.00 C ATOM 0 H LEU A 20 -2.964 0.876 2.036 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.321 1.960 3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.164 3.105 2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.341 3.074 1.186 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.789 5.215 2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.740 5.892 0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.515 4.970 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.023 4.178 0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.058 5.617 3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.364 3.866 3.235 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.067 4.497 4.276 1.00 0.00 H new ATOM 361 N ILE A 21 -5.418 1.461 -0.104 1.00 0.00 N ATOM 362 CA ILE A 21 -6.334 1.333 -1.233 1.00 0.00 C ATOM 363 C ILE A 21 -7.338 0.209 -0.945 1.00 0.00 C ATOM 364 O ILE A 21 -8.520 0.379 -1.232 1.00 0.00 O ATOM 365 CB ILE A 21 -5.537 1.154 -2.547 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.714 2.417 -2.906 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.430 0.758 -3.736 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.522 3.688 -3.211 1.00 0.00 C ATOM 0 H ILE A 21 -4.443 1.281 -0.342 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.919 2.243 -1.367 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.848 0.331 -2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.037 2.631 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.095 2.188 -3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.817 0.646 -4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.929 -0.186 -3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.178 1.533 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.840 4.505 -3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.180 3.506 -4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.120 3.956 -2.340 1.00 0.00 H new ATOM 380 N LEU A 22 -6.906 -0.913 -0.357 1.00 0.00 N ATOM 381 CA LEU A 22 -7.802 -2.020 -0.028 1.00 0.00 C ATOM 382 C LEU A 22 -8.866 -1.532 0.952 1.00 0.00 C ATOM 383 O LEU A 22 -10.050 -1.789 0.761 1.00 0.00 O ATOM 384 CB LEU A 22 -7.005 -3.184 0.577 1.00 0.00 C ATOM 385 CG LEU A 22 -7.865 -4.417 0.920 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.583 -5.002 -0.303 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.966 -5.496 1.536 1.00 0.00 C ATOM 0 H LEU A 22 -5.933 -1.075 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.289 -2.377 -0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.225 -3.481 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.506 -2.838 1.482 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.633 -4.093 1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.172 -5.867 0.000 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.241 -4.248 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.846 -5.307 -1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.566 -6.372 1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.191 -5.775 0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.501 -5.108 2.443 1.00 0.00 H new ATOM 399 N LEU A 23 -8.433 -0.826 1.998 1.00 0.00 N ATOM 400 CA LEU A 23 -9.297 -0.264 3.026 1.00 0.00 C ATOM 401 C LEU A 23 -10.280 0.735 2.400 1.00 0.00 C ATOM 402 O LEU A 23 -11.435 0.786 2.812 1.00 0.00 O ATOM 403 CB LEU A 23 -8.420 0.373 4.116 1.00 0.00 C ATOM 404 CG LEU A 23 -9.215 1.110 5.207 1.00 0.00 C ATOM 405 CD1 LEU A 23 -10.156 0.178 5.982 1.00 0.00 C ATOM 406 CD2 LEU A 23 -8.236 1.768 6.187 1.00 0.00 C ATOM 0 H LEU A 23 -7.445 -0.627 2.153 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.899 -1.045 3.491 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.817 -0.405 4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.729 1.074 3.648 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.833 1.859 4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.692 0.750 6.739 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -10.871 -0.272 5.293 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.574 -0.607 6.465 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.795 2.292 6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.610 1.002 6.645 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.607 2.478 5.651 1.00 0.00 H new ATOM 418 N LEU A 24 -9.838 1.510 1.406 1.00 0.00 N ATOM 419 CA LEU A 24 -10.653 2.491 0.696 1.00 0.00 C ATOM 420 C LEU A 24 -11.779 1.744 -0.022 1.00 0.00 C ATOM 421 O LEU A 24 -12.951 2.085 0.127 1.00 0.00 O ATOM 422 CB LEU A 24 -9.759 3.278 -0.284 1.00 0.00 C ATOM 423 CG LEU A 24 -10.277 4.677 -0.655 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.170 5.428 -1.408 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.537 4.661 -1.527 1.00 0.00 C ATOM 0 H LEU A 24 -8.877 1.469 1.066 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.099 3.212 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.766 3.379 0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.646 2.695 -1.198 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.546 5.169 0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.524 6.423 -1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.291 5.516 -0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.908 4.879 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.841 5.685 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.327 4.137 -2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.340 4.150 -0.996 1.00 0.00 H new ATOM 437 N ILE A 25 -11.423 0.704 -0.781 1.00 0.00 N ATOM 438 CA ILE A 25 -12.374 -0.121 -1.524 1.00 0.00 C ATOM 439 C ILE A 25 -13.327 -0.818 -0.551 1.00 0.00 C ATOM 440 O ILE A 25 -14.491 -1.025 -0.889 1.00 0.00 O ATOM 441 CB ILE A 25 -11.615 -1.084 -2.472 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.859 -0.280 -3.560 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.556 -2.101 -3.147 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.774 -1.090 -4.280 1.00 0.00 C ATOM 0 H ILE A 25 -10.453 0.409 -0.897 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.999 0.498 -2.167 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.905 -1.640 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.577 0.084 -4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.402 0.596 -3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.978 -2.753 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.052 -2.700 -2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.305 -1.570 -3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.287 -0.463 -5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.034 -1.432 -3.556 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.228 -1.952 -4.769 1.00 0.00 H new