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 X(o=0,f=0) 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 18.513 2.636 2.051 1.00 0.00 N ATOM 57 CA PRO A 5 17.325 2.603 2.903 1.00 0.00 C ATOM 58 C PRO A 5 16.055 3.107 2.214 1.00 0.00 C ATOM 59 O PRO A 5 14.958 2.659 2.554 1.00 0.00 O ATOM 60 CB PRO A 5 17.679 3.384 4.175 1.00 0.00 C ATOM 61 CG PRO A 5 18.922 4.187 3.795 1.00 0.00 C ATOM 62 CD PRO A 5 19.599 3.315 2.741 1.00 0.00 C ATOM 0 HA PRO A 5 17.070 1.572 3.147 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.862 4.038 4.480 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.880 2.713 5.010 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.661 5.168 3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.571 4.354 4.655 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.188 3.918 2.050 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.281 2.600 3.201 1.00 0.00 H new ATOM 70 N VAL A 6 16.167 3.997 1.223 1.00 0.00 N ATOM 71 CA VAL A 6 15.003 4.499 0.501 1.00 0.00 C ATOM 72 C VAL A 6 14.285 3.343 -0.213 1.00 0.00 C ATOM 73 O VAL A 6 13.067 3.391 -0.346 1.00 0.00 O ATOM 74 CB VAL A 6 15.394 5.648 -0.453 1.00 0.00 C ATOM 75 CG1 VAL A 6 15.789 6.893 0.356 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.546 5.293 -1.407 1.00 0.00 C ATOM 0 H VAL A 6 17.056 4.383 0.905 1.00 0.00 H new ATOM 0 HA VAL A 6 14.296 4.925 1.213 1.00 0.00 H new ATOM 0 HB VAL A 6 14.513 5.841 -1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 6 16.063 7.698 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.947 7.210 0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 6 16.638 6.656 0.997 1.00 0.00 H new ATOM 0 HG21 VAL A 6 16.765 6.148 -2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.433 5.037 -0.827 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.258 4.442 -2.025 1.00 0.00 H new ATOM 86 N HIS A 7 14.987 2.281 -0.630 1.00 0.00 N ATOM 87 CA HIS A 7 14.379 1.129 -1.292 1.00 0.00 C ATOM 88 C HIS A 7 13.543 0.367 -0.260 1.00 0.00 C ATOM 89 O HIS A 7 12.430 -0.074 -0.541 1.00 0.00 O ATOM 90 CB HIS A 7 15.460 0.201 -1.853 1.00 0.00 C ATOM 91 CG HIS A 7 16.333 0.877 -2.863 1.00 0.00 C ATOM 92 ND1 HIS A 7 17.592 1.367 -2.621 1.00 0.00 N ATOM 93 CD2 HIS A 7 15.997 1.175 -4.155 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.010 1.957 -3.751 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.073 1.866 -4.705 1.00 0.00 N ATOM 0 H HIS A 7 15.997 2.201 -0.515 1.00 0.00 H new ATOM 0 HA HIS A 7 13.754 1.471 -2.117 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.077 -0.168 -1.034 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.986 -0.667 -2.311 1.00 0.00 H new ATOM 0 HD2 HIS A 7 15.073 0.922 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 7 18.969 2.439 -3.875 1.00 0.00 H new ATOM 0 HE2 HIS A 7 17.136 2.234 -5.654 1.00 0.00 H new ATOM 103 N LEU A 8 14.071 0.206 0.959 1.00 0.00 N ATOM 104 CA LEU A 8 13.372 -0.482 2.040 1.00 0.00 C ATOM 105 C LEU A 8 12.105 0.321 2.357 1.00 0.00 C ATOM 106 O LEU A 8 11.034 -0.262 2.550 1.00 0.00 O ATOM 107 CB LEU A 8 14.274 -0.641 3.279 1.00 0.00 C ATOM 108 CG LEU A 8 15.298 -1.795 3.197 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.321 -1.642 2.064 1.00 0.00 C ATOM 110 CD2 LEU A 8 16.045 -1.897 4.530 1.00 0.00 C ATOM 0 H LEU A 8 14.995 0.551 1.219 1.00 0.00 H new ATOM 0 HA LEU A 8 13.102 -1.493 1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.813 0.293 3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.641 -0.798 4.153 1.00 0.00 H new ATOM 0 HG LEU A 8 14.728 -2.699 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.004 -2.491 2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.801 -1.605 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.886 -0.721 2.206 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.770 -2.710 4.480 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.564 -0.959 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.333 -2.095 5.332 1.00 0.00 H new ATOM 122 N LYS A 9 12.218 1.656 2.375 1.00 0.00 N ATOM 123 CA LYS A 9 11.118 2.577 2.628 1.00 0.00 C ATOM 124 C LYS A 9 10.094 2.428 1.507 1.00 0.00 C ATOM 125 O LYS A 9 8.916 2.278 1.800 1.00 0.00 O ATOM 126 CB LYS A 9 11.667 4.019 2.713 1.00 0.00 C ATOM 127 CG LYS A 9 10.754 5.017 3.444 1.00 0.00 C ATOM 128 CD LYS A 9 10.924 4.920 4.969 1.00 0.00 C ATOM 129 CE LYS A 9 10.185 6.029 5.740 1.00 0.00 C ATOM 130 NZ LYS A 9 8.709 5.968 5.611 1.00 0.00 N ATOM 0 H LYS A 9 13.105 2.131 2.208 1.00 0.00 H new ATOM 0 HA LYS A 9 10.630 2.351 3.576 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.633 3.995 3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.845 4.385 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.983 6.031 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.715 4.823 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.560 3.949 5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.986 4.965 5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.451 5.964 6.795 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.531 6.999 5.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.281 6.744 6.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.444 6.060 4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.366 5.057 5.977 1.00 0.00 H new ATOM 144 N ARG A 10 10.521 2.424 0.242 1.00 0.00 N ATOM 145 CA ARG A 10 9.701 2.278 -0.950 1.00 0.00 C ATOM 146 C ARG A 10 8.904 0.981 -0.920 1.00 0.00 C ATOM 147 O ARG A 10 7.783 0.985 -1.429 1.00 0.00 O ATOM 148 CB ARG A 10 10.661 2.332 -2.153 1.00 0.00 C ATOM 149 CG ARG A 10 10.077 2.000 -3.525 1.00 0.00 C ATOM 150 CD ARG A 10 9.069 3.045 -3.996 1.00 0.00 C ATOM 151 NE ARG A 10 7.670 2.595 -3.830 1.00 0.00 N ATOM 152 CZ ARG A 10 6.617 2.935 -4.589 1.00 0.00 C ATOM 153 NH1 ARG A 10 6.760 3.753 -5.632 1.00 0.00 N ATOM 154 NH2 ARG A 10 5.411 2.454 -4.293 1.00 0.00 N ATOM 0 H ARG A 10 11.510 2.529 0.015 1.00 0.00 H new ATOM 0 HA ARG A 10 8.961 3.076 -1.015 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.088 3.334 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.484 1.644 -1.960 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.885 1.925 -4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.593 1.024 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.219 3.969 -3.437 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.252 3.275 -5.046 1.00 0.00 H new ATOM 0 HE ARG A 10 7.486 1.958 -3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.679 4.130 -5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.950 4.002 -6.200 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.292 1.831 -3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.606 2.708 -4.865 1.00 0.00 H new ATOM 168 N LEU A 11 9.454 -0.106 -0.370 1.00 0.00 N ATOM 169 CA LEU A 11 8.765 -1.386 -0.295 1.00 0.00 C ATOM 170 C LEU A 11 7.679 -1.243 0.754 1.00 0.00 C ATOM 171 O LEU A 11 6.532 -1.587 0.497 1.00 0.00 O ATOM 172 CB LEU A 11 9.747 -2.524 0.039 1.00 0.00 C ATOM 173 CG LEU A 11 10.627 -2.930 -1.161 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.819 -3.763 -0.676 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.838 -3.735 -2.202 1.00 0.00 C ATOM 0 H LEU A 11 10.390 -0.117 0.034 1.00 0.00 H new ATOM 0 HA LEU A 11 8.322 -1.649 -1.256 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.388 -2.213 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.185 -3.393 0.381 1.00 0.00 H new ATOM 0 HG LEU A 11 10.977 -2.013 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.436 -4.046 -1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.414 -3.175 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.456 -4.661 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.495 -4.001 -3.030 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.449 -4.643 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.009 -3.134 -2.575 1.00 0.00 H new ATOM 187 N LYS A 12 8.028 -0.715 1.935 1.00 0.00 N ATOM 188 CA LYS A 12 7.022 -0.526 2.984 1.00 0.00 C ATOM 189 C LYS A 12 5.923 0.434 2.521 1.00 0.00 C ATOM 190 O LYS A 12 4.766 0.215 2.844 1.00 0.00 O ATOM 191 CB LYS A 12 7.681 -0.075 4.300 1.00 0.00 C ATOM 192 CG LYS A 12 7.672 -1.204 5.343 1.00 0.00 C ATOM 193 CD LYS A 12 8.427 -2.473 4.915 1.00 0.00 C ATOM 194 CE LYS A 12 9.947 -2.288 4.954 1.00 0.00 C ATOM 195 NZ LYS A 12 10.646 -3.502 4.477 1.00 0.00 N ATOM 0 H LYS A 12 8.972 -0.419 2.182 1.00 0.00 H new ATOM 0 HA LYS A 12 6.542 -1.484 3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.707 0.237 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.153 0.793 4.695 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.110 -0.830 6.268 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.638 -1.469 5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.147 -3.298 5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.123 -2.751 3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.228 -1.436 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.262 -2.060 5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.674 -3.348 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.394 -4.308 5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.362 -3.704 3.497 1.00 0.00 H new ATOM 209 N LEU A 13 6.269 1.470 1.758 1.00 0.00 N ATOM 210 CA LEU A 13 5.328 2.452 1.236 1.00 0.00 C ATOM 211 C LEU A 13 4.387 1.749 0.266 1.00 0.00 C ATOM 212 O LEU A 13 3.190 1.989 0.315 1.00 0.00 O ATOM 213 CB LEU A 13 6.096 3.621 0.587 1.00 0.00 C ATOM 214 CG LEU A 13 5.263 4.801 0.035 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.693 4.550 -1.366 1.00 0.00 C ATOM 216 CD2 LEU A 13 4.166 5.268 0.997 1.00 0.00 C ATOM 0 H LEU A 13 7.234 1.651 1.481 1.00 0.00 H new ATOM 0 HA LEU A 13 4.726 2.884 2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.793 4.017 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.693 3.219 -0.231 1.00 0.00 H new ATOM 0 HG LEU A 13 5.982 5.615 -0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.121 5.420 -1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.510 4.375 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.042 3.676 -1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.619 6.098 0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.479 4.444 1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.618 5.595 1.933 1.00 0.00 H new ATOM 228 N LEU A 14 4.915 0.895 -0.618 1.00 0.00 N ATOM 229 CA LEU A 14 4.104 0.153 -1.579 1.00 0.00 C ATOM 230 C LEU A 14 3.099 -0.721 -0.828 1.00 0.00 C ATOM 231 O LEU A 14 1.929 -0.734 -1.191 1.00 0.00 O ATOM 232 CB LEU A 14 5.023 -0.667 -2.503 1.00 0.00 C ATOM 233 CG LEU A 14 4.307 -1.282 -3.725 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.326 -1.419 -4.865 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.702 -2.663 -3.443 1.00 0.00 C ATOM 0 H LEU A 14 5.914 0.702 -0.684 1.00 0.00 H new ATOM 0 HA LEU A 14 3.536 0.837 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.831 -0.026 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.481 -1.468 -1.923 1.00 0.00 H new ATOM 0 HG LEU A 14 3.483 -0.618 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.839 -1.852 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.721 -0.436 -5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.143 -2.067 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.214 -3.037 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.492 -3.352 -3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.969 -2.582 -2.640 1.00 0.00 H new ATOM 247 N LEU A 15 3.549 -1.418 0.221 1.00 0.00 N ATOM 248 CA LEU A 15 2.693 -2.281 1.023 1.00 0.00 C ATOM 249 C LEU A 15 1.594 -1.459 1.702 1.00 0.00 C ATOM 250 O LEU A 15 0.425 -1.822 1.623 1.00 0.00 O ATOM 251 CB LEU A 15 3.556 -3.049 2.038 1.00 0.00 C ATOM 252 CG LEU A 15 2.737 -3.901 3.025 1.00 0.00 C ATOM 253 CD1 LEU A 15 1.916 -4.990 2.325 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.692 -4.552 4.033 1.00 0.00 C ATOM 0 H LEU A 15 4.520 -1.396 0.534 1.00 0.00 H new ATOM 0 HA LEU A 15 2.194 -3.010 0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.247 -3.697 1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.160 -2.337 2.600 1.00 0.00 H new ATOM 0 HG LEU A 15 2.032 -3.238 3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.359 -5.560 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.220 -4.528 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.585 -5.658 1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.121 -5.158 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.404 -5.185 3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.231 -3.776 4.577 1.00 0.00 H new ATOM 266 N LEU A 16 1.960 -0.356 2.361 1.00 0.00 N ATOM 267 CA LEU A 16 0.998 0.508 3.040 1.00 0.00 C ATOM 268 C LEU A 16 0.006 1.096 2.039 1.00 0.00 C ATOM 269 O LEU A 16 -1.169 1.207 2.364 1.00 0.00 O ATOM 270 CB LEU A 16 1.707 1.621 3.834 1.00 0.00 C ATOM 271 CG LEU A 16 1.864 1.287 5.330 1.00 0.00 C ATOM 272 CD1 LEU A 16 2.724 0.042 5.592 1.00 0.00 C ATOM 273 CD2 LEU A 16 2.498 2.482 6.053 1.00 0.00 C ATOM 0 H LEU A 16 2.927 -0.040 2.437 1.00 0.00 H new ATOM 0 HA LEU A 16 0.444 -0.101 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.692 1.797 3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.143 2.548 3.732 1.00 0.00 H new ATOM 0 HG LEU A 16 0.864 1.075 5.708 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.792 -0.134 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.268 -0.823 5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.723 0.198 5.186 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.610 2.249 7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.477 2.691 5.621 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.858 3.357 5.940 1.00 0.00 H new ATOM 285 N LEU A 17 0.451 1.466 0.836 1.00 0.00 N ATOM 286 CA LEU A 17 -0.409 2.020 -0.194 1.00 0.00 C ATOM 287 C LEU A 17 -1.418 0.967 -0.643 1.00 0.00 C ATOM 288 O LEU A 17 -2.589 1.293 -0.805 1.00 0.00 O ATOM 289 CB LEU A 17 0.432 2.552 -1.366 1.00 0.00 C ATOM 290 CG LEU A 17 -0.407 3.111 -2.533 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.290 4.292 -2.109 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.542 3.564 -3.650 1.00 0.00 C ATOM 0 H LEU A 17 1.428 1.386 0.554 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.966 2.865 0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.094 3.336 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.066 1.748 -1.740 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.070 2.318 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.859 4.647 -2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.977 3.970 -1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.662 5.099 -1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.039 3.962 -4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.208 4.338 -3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.132 2.714 -3.993 1.00 0.00 H new ATOM 304 N LEU A 18 -0.984 -0.281 -0.850 1.00 0.00 N ATOM 305 CA LEU A 18 -1.855 -1.367 -1.251 1.00 0.00 C ATOM 306 C LEU A 18 -2.913 -1.556 -0.159 1.00 0.00 C ATOM 307 O LEU A 18 -4.095 -1.666 -0.469 1.00 0.00 O ATOM 308 CB LEU A 18 -1.002 -2.622 -1.499 1.00 0.00 C ATOM 309 CG LEU A 18 -1.830 -3.903 -1.675 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.768 -3.840 -2.886 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.886 -5.102 -1.824 1.00 0.00 C ATOM 0 H LEU A 18 -0.008 -0.558 -0.740 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.379 -1.153 -2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.394 -2.467 -2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.315 -2.755 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.454 -4.010 -0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.328 -4.772 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.462 -3.008 -2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.182 -3.695 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.472 -6.013 -1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.249 -4.957 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.265 -5.189 -0.932 1.00 0.00 H new ATOM 323 N LEU A 19 -2.493 -1.569 1.111 1.00 0.00 N ATOM 324 CA LEU A 19 -3.397 -1.718 2.246 1.00 0.00 C ATOM 325 C LEU A 19 -4.389 -0.551 2.293 1.00 0.00 C ATOM 326 O LEU A 19 -5.565 -0.769 2.566 1.00 0.00 O ATOM 327 CB LEU A 19 -2.603 -1.858 3.540 1.00 0.00 C ATOM 328 CG LEU A 19 -3.460 -1.950 4.819 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.371 -3.185 4.822 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.528 -2.007 6.036 1.00 0.00 C ATOM 0 H LEU A 19 -1.513 -1.476 1.376 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.980 -2.631 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.980 -2.750 3.472 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.930 -1.005 3.631 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.101 -1.069 4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.954 -3.205 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.045 -3.142 3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.762 -4.087 4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.123 -2.072 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.883 -2.883 5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.915 -1.107 6.067 1.00 0.00 H new ATOM 342 N LEU A 20 -3.934 0.677 2.018 1.00 0.00 N ATOM 343 CA LEU A 20 -4.783 1.862 2.014 1.00 0.00 C ATOM 344 C LEU A 20 -5.847 1.709 0.933 1.00 0.00 C ATOM 345 O LEU A 20 -7.016 1.954 1.204 1.00 0.00 O ATOM 346 CB LEU A 20 -3.926 3.128 1.829 1.00 0.00 C ATOM 347 CG LEU A 20 -4.733 4.445 1.859 1.00 0.00 C ATOM 348 CD1 LEU A 20 -3.836 5.574 2.385 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.250 4.872 0.475 1.00 0.00 C ATOM 0 H LEU A 20 -2.959 0.872 1.791 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.294 1.968 2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.170 3.160 2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.397 3.060 0.878 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.594 4.265 2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.400 6.506 2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.497 5.330 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.973 5.689 1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.808 5.804 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.406 5.019 -0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.903 4.096 0.075 1.00 0.00 H new ATOM 361 N ILE A 21 -5.461 1.306 -0.281 1.00 0.00 N ATOM 362 CA ILE A 21 -6.387 1.112 -1.394 1.00 0.00 C ATOM 363 C ILE A 21 -7.391 0.013 -1.020 1.00 0.00 C ATOM 364 O ILE A 21 -8.578 0.175 -1.286 1.00 0.00 O ATOM 365 CB ILE A 21 -5.594 0.824 -2.693 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.826 2.095 -3.133 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.508 0.348 -3.838 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.725 1.820 -4.166 1.00 0.00 C ATOM 0 H ILE A 21 -4.490 1.104 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.965 2.015 -1.590 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.891 0.020 -2.475 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.534 2.811 -3.551 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.380 2.562 -2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.908 0.159 -4.728 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.016 -0.570 -3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.248 1.118 -4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.230 2.755 -4.428 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.995 1.128 -3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.167 1.381 -5.060 1.00 0.00 H new ATOM 380 N LEU A 22 -6.945 -1.082 -0.392 1.00 0.00 N ATOM 381 CA LEU A 22 -7.826 -2.172 0.020 1.00 0.00 C ATOM 382 C LEU A 22 -8.881 -1.633 0.981 1.00 0.00 C ATOM 383 O LEU A 22 -10.069 -1.877 0.797 1.00 0.00 O ATOM 384 CB LEU A 22 -7.008 -3.294 0.676 1.00 0.00 C ATOM 385 CG LEU A 22 -7.859 -4.493 1.142 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.613 -5.169 -0.010 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.943 -5.522 1.815 1.00 0.00 C ATOM 0 H LEU A 22 -5.964 -1.233 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.327 -2.588 -0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.258 -3.646 -0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.471 -2.887 1.533 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.606 -4.113 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.195 -6.006 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.282 -4.448 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.899 -5.534 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.536 -6.374 2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.190 -5.860 1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.451 -5.065 2.673 1.00 0.00 H new ATOM 399 N LEU A 23 -8.435 -0.894 1.999 1.00 0.00 N ATOM 400 CA LEU A 23 -9.286 -0.280 3.008 1.00 0.00 C ATOM 401 C LEU A 23 -10.289 0.668 2.345 1.00 0.00 C ATOM 402 O LEU A 23 -11.459 0.666 2.717 1.00 0.00 O ATOM 403 CB LEU A 23 -8.393 0.422 4.046 1.00 0.00 C ATOM 404 CG LEU A 23 -9.182 0.999 5.236 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.325 0.936 6.509 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.604 2.462 5.025 1.00 0.00 C ATOM 0 H LEU A 23 -7.443 -0.704 2.144 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.875 -1.035 3.529 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.654 -0.287 4.418 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.844 1.227 3.558 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.083 0.392 5.328 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.888 1.346 7.347 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.063 -0.101 6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.415 1.518 6.364 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.156 2.811 5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.717 3.080 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.239 2.534 4.142 1.00 0.00 H new ATOM 418 N LEU A 24 -9.840 1.459 1.364 1.00 0.00 N ATOM 419 CA LEU A 24 -10.655 2.410 0.612 1.00 0.00 C ATOM 420 C LEU A 24 -11.790 1.648 -0.070 1.00 0.00 C ATOM 421 O LEU A 24 -12.957 2.003 0.078 1.00 0.00 O ATOM 422 CB LEU A 24 -9.764 3.145 -0.411 1.00 0.00 C ATOM 423 CG LEU A 24 -10.279 4.516 -0.878 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.188 5.190 -1.722 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.566 4.454 -1.707 1.00 0.00 C ATOM 0 H LEU A 24 -8.865 1.452 1.064 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.091 3.159 1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.774 3.279 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.643 2.506 -1.285 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.515 5.081 0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.540 6.165 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.289 5.318 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.960 4.567 -2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.861 5.463 -1.996 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.394 3.856 -2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.359 4.000 -1.114 1.00 0.00 H new ATOM 437 N ILE A 25 -11.447 0.583 -0.798 1.00 0.00 N ATOM 438 CA ILE A 25 -12.417 -0.247 -1.505 1.00 0.00 C ATOM 439 C ILE A 25 -13.367 -0.909 -0.511 1.00 0.00 C ATOM 440 O ILE A 25 -14.546 -1.060 -0.820 1.00 0.00 O ATOM 441 CB ILE A 25 -11.693 -1.231 -2.459 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.956 -0.452 -3.576 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.662 -2.246 -3.094 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.913 -1.294 -4.322 1.00 0.00 C ATOM 0 H ILE A 25 -10.482 0.273 -0.912 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.046 0.370 -2.147 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.973 -1.787 -1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.688 -0.078 -4.291 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.465 0.417 -3.139 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.108 -2.914 -3.754 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.144 -2.829 -2.309 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.420 -1.714 -3.669 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.436 -0.685 -5.090 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.159 -1.647 -3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.402 -2.149 -4.789 1.00 0.00 H new