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 HE2:sc= -0.199 K(o=-0.2,f=-2.1) 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 18.310 0.944 2.297 1.00 0.00 N ATOM 57 CA PRO A 5 17.375 1.605 3.207 1.00 0.00 C ATOM 58 C PRO A 5 16.228 2.268 2.439 1.00 0.00 C ATOM 59 O PRO A 5 15.058 2.056 2.758 1.00 0.00 O ATOM 60 CB PRO A 5 18.211 2.577 4.050 1.00 0.00 C ATOM 61 CG PRO A 5 19.525 2.722 3.279 1.00 0.00 C ATOM 62 CD PRO A 5 19.670 1.384 2.555 1.00 0.00 C ATOM 0 HA PRO A 5 16.874 0.898 3.868 1.00 0.00 H new ATOM 0 HB2 PRO A 5 17.709 3.538 4.162 1.00 0.00 H new ATOM 0 HB3 PRO A 5 18.381 2.187 5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 5 19.488 3.555 2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 5 20.364 2.908 3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.231 1.497 1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 5 20.209 0.661 3.167 1.00 0.00 H new ATOM 70 N VAL A 6 16.540 3.015 1.377 1.00 0.00 N ATOM 71 CA VAL A 6 15.523 3.678 0.568 1.00 0.00 C ATOM 72 C VAL A 6 14.635 2.651 -0.151 1.00 0.00 C ATOM 73 O VAL A 6 13.455 2.919 -0.352 1.00 0.00 O ATOM 74 CB VAL A 6 16.178 4.678 -0.410 1.00 0.00 C ATOM 75 CG1 VAL A 6 16.837 5.828 0.367 1.00 0.00 C ATOM 76 CG2 VAL A 6 17.227 4.036 -1.337 1.00 0.00 C ATOM 0 H VAL A 6 17.496 3.174 1.059 1.00 0.00 H new ATOM 0 HA VAL A 6 14.869 4.250 1.226 1.00 0.00 H new ATOM 0 HB VAL A 6 15.371 5.049 -1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 6 17.295 6.526 -0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 6 16.082 6.349 0.956 1.00 0.00 H new ATOM 0 HG13 VAL A 6 17.602 5.427 1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.645 4.797 -1.996 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.024 3.599 -0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 6 16.755 3.257 -1.936 1.00 0.00 H new ATOM 86 N HIS A 7 15.156 1.484 -0.551 1.00 0.00 N ATOM 87 CA HIS A 7 14.345 0.470 -1.218 1.00 0.00 C ATOM 88 C HIS A 7 13.407 -0.160 -0.196 1.00 0.00 C ATOM 89 O HIS A 7 12.226 -0.338 -0.488 1.00 0.00 O ATOM 90 CB HIS A 7 15.209 -0.534 -1.989 1.00 0.00 C ATOM 91 CG HIS A 7 15.691 0.079 -3.279 1.00 0.00 C ATOM 92 ND1 HIS A 7 16.995 0.313 -3.657 1.00 0.00 N ATOM 93 CD2 HIS A 7 14.876 0.621 -4.237 1.00 0.00 C ATOM 94 CE1 HIS A 7 16.958 1.017 -4.804 1.00 0.00 C ATOM 95 NE2 HIS A 7 15.685 1.251 -5.181 1.00 0.00 N ATOM 0 H HIS A 7 16.134 1.223 -0.423 1.00 0.00 H new ATOM 0 HA HIS A 7 13.725 0.930 -1.987 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.061 -0.835 -1.380 1.00 0.00 H new ATOM 0 HB3 HIS A 7 14.633 -1.435 -2.199 1.00 0.00 H new ATOM 0 HD1 HIS A 7 17.833 0.009 -3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 7 13.797 0.569 -4.257 1.00 0.00 H new ATOM 0 HE1 HIS A 7 17.830 1.349 -5.348 1.00 0.00 H new ATOM 103 N LEU A 8 13.887 -0.428 1.021 1.00 0.00 N ATOM 104 CA LEU A 8 13.058 -0.983 2.081 1.00 0.00 C ATOM 105 C LEU A 8 11.943 0.033 2.351 1.00 0.00 C ATOM 106 O LEU A 8 10.784 -0.365 2.485 1.00 0.00 O ATOM 107 CB LEU A 8 13.899 -1.280 3.336 1.00 0.00 C ATOM 108 CG LEU A 8 14.850 -2.483 3.168 1.00 0.00 C ATOM 109 CD1 LEU A 8 15.856 -2.513 4.321 1.00 0.00 C ATOM 110 CD2 LEU A 8 14.084 -3.814 3.138 1.00 0.00 C ATOM 0 H LEU A 8 14.857 -0.266 1.293 1.00 0.00 H new ATOM 0 HA LEU A 8 12.623 -1.938 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.485 -0.396 3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.230 -1.470 4.175 1.00 0.00 H new ATOM 0 HG LEU A 8 15.367 -2.363 2.216 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.525 -3.364 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.438 -1.591 4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.322 -2.605 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.789 -4.637 3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.535 -3.939 4.071 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.384 -3.812 2.303 1.00 0.00 H new ATOM 122 N LYS A 9 12.267 1.335 2.371 1.00 0.00 N ATOM 123 CA LYS A 9 11.317 2.422 2.581 1.00 0.00 C ATOM 124 C LYS A 9 10.289 2.424 1.451 1.00 0.00 C ATOM 125 O LYS A 9 9.101 2.469 1.744 1.00 0.00 O ATOM 126 CB LYS A 9 12.070 3.768 2.657 1.00 0.00 C ATOM 127 CG LYS A 9 11.254 4.921 3.267 1.00 0.00 C ATOM 128 CD LYS A 9 11.279 4.860 4.800 1.00 0.00 C ATOM 129 CE LYS A 9 10.559 6.040 5.481 1.00 0.00 C ATOM 130 NZ LYS A 9 9.091 6.067 5.261 1.00 0.00 N ATOM 0 H LYS A 9 13.224 1.662 2.237 1.00 0.00 H new ATOM 0 HA LYS A 9 10.790 2.277 3.524 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.977 3.630 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.383 4.052 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.659 5.876 2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.224 4.869 2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.817 3.928 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.315 4.836 5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.754 6.000 6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.987 6.973 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.682 6.889 5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.894 6.137 4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.668 5.194 5.636 1.00 0.00 H new ATOM 144 N ARG A 10 10.711 2.363 0.182 1.00 0.00 N ATOM 145 CA ARG A 10 9.831 2.347 -0.979 1.00 0.00 C ATOM 146 C ARG A 10 8.899 1.140 -0.937 1.00 0.00 C ATOM 147 O ARG A 10 7.760 1.269 -1.366 1.00 0.00 O ATOM 148 CB ARG A 10 10.681 2.319 -2.263 1.00 0.00 C ATOM 149 CG ARG A 10 11.268 3.685 -2.666 1.00 0.00 C ATOM 150 CD ARG A 10 12.237 3.577 -3.859 1.00 0.00 C ATOM 151 NE ARG A 10 11.533 3.376 -5.142 1.00 0.00 N ATOM 152 CZ ARG A 10 12.087 3.086 -6.332 1.00 0.00 C ATOM 153 NH1 ARG A 10 13.379 2.773 -6.446 1.00 0.00 N ATOM 154 NH2 ARG A 10 11.328 3.107 -7.426 1.00 0.00 N ATOM 0 H ARG A 10 11.700 2.323 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 10 9.217 3.247 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.499 1.611 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.068 1.945 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.456 4.366 -2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 10 11.791 4.119 -1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 10 12.840 4.483 -3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 10 12.924 2.748 -3.691 1.00 0.00 H new ATOM 0 HE ARG A 10 10.517 3.467 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.973 2.749 -5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.773 2.557 -7.362 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.338 3.341 -7.355 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.737 2.889 -8.335 1.00 0.00 H new ATOM 168 N LEU A 11 9.351 -0.018 -0.446 1.00 0.00 N ATOM 169 CA LEU A 11 8.523 -1.215 -0.379 1.00 0.00 C ATOM 170 C LEU A 11 7.472 -0.985 0.688 1.00 0.00 C ATOM 171 O LEU A 11 6.303 -1.275 0.475 1.00 0.00 O ATOM 172 CB LEU A 11 9.371 -2.462 -0.068 1.00 0.00 C ATOM 173 CG LEU A 11 10.180 -2.966 -1.279 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.259 -3.947 -0.806 1.00 0.00 C ATOM 175 CD2 LEU A 11 9.286 -3.661 -2.313 1.00 0.00 C ATOM 0 H LEU A 11 10.297 -0.147 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 11 8.047 -1.398 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.056 -2.233 0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.716 -3.261 0.281 1.00 0.00 H new ATOM 0 HG LEU A 11 10.638 -2.099 -1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.830 -4.302 -1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.928 -3.443 -0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.787 -4.794 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.895 -4.001 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.793 -4.517 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.533 -2.960 -2.673 1.00 0.00 H new ATOM 187 N LYS A 12 7.883 -0.466 1.848 1.00 0.00 N ATOM 188 CA LYS A 12 6.929 -0.195 2.921 1.00 0.00 C ATOM 189 C LYS A 12 5.926 0.880 2.497 1.00 0.00 C ATOM 190 O LYS A 12 4.766 0.785 2.875 1.00 0.00 O ATOM 191 CB LYS A 12 7.666 0.124 4.233 1.00 0.00 C ATOM 192 CG LYS A 12 7.598 -1.063 5.211 1.00 0.00 C ATOM 193 CD LYS A 12 8.196 -2.382 4.685 1.00 0.00 C ATOM 194 CE LYS A 12 9.727 -2.401 4.737 1.00 0.00 C ATOM 195 NZ LYS A 12 10.277 -3.619 4.098 1.00 0.00 N ATOM 0 H LYS A 12 8.851 -0.230 2.064 1.00 0.00 H new ATOM 0 HA LYS A 12 6.340 -1.091 3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.708 0.364 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.224 1.006 4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.118 -0.787 6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.555 -1.236 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.807 -3.213 5.274 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.870 -2.539 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.120 -1.517 4.235 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.057 -2.352 5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.315 -3.600 4.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.921 -4.462 4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.981 -3.652 3.101 1.00 0.00 H new ATOM 209 N LEU A 13 6.346 1.879 1.717 1.00 0.00 N ATOM 210 CA LEU A 13 5.463 2.938 1.238 1.00 0.00 C ATOM 211 C LEU A 13 4.440 2.327 0.281 1.00 0.00 C ATOM 212 O LEU A 13 3.257 2.618 0.397 1.00 0.00 O ATOM 213 CB LEU A 13 6.277 4.049 0.555 1.00 0.00 C ATOM 214 CG LEU A 13 5.408 5.175 -0.046 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.567 5.895 1.016 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.325 6.192 -0.737 1.00 0.00 C ATOM 0 H LEU A 13 7.311 1.974 1.401 1.00 0.00 H new ATOM 0 HA LEU A 13 4.937 3.393 2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.965 4.482 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.884 3.609 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 13 4.718 4.721 -0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.974 6.677 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.902 5.180 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.226 6.340 1.761 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.722 6.993 -1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.019 6.611 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.886 5.696 -1.529 1.00 0.00 H new ATOM 228 N LEU A 14 4.896 1.478 -0.646 1.00 0.00 N ATOM 229 CA LEU A 14 4.040 0.805 -1.617 1.00 0.00 C ATOM 230 C LEU A 14 3.003 -0.035 -0.877 1.00 0.00 C ATOM 231 O LEU A 14 1.823 0.040 -1.199 1.00 0.00 O ATOM 232 CB LEU A 14 4.922 -0.027 -2.565 1.00 0.00 C ATOM 233 CG LEU A 14 4.168 -0.695 -3.735 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.164 -0.911 -4.883 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.559 -2.056 -3.369 1.00 0.00 C ATOM 0 H LEU A 14 5.883 1.239 -0.741 1.00 0.00 H new ATOM 0 HA LEU A 14 3.492 1.523 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.700 0.618 -2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.423 -0.802 -1.985 1.00 0.00 H new ATOM 0 HG LEU A 14 3.346 -0.035 -4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.654 -1.383 -5.723 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.570 0.050 -5.198 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.976 -1.554 -4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.044 -2.469 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.351 -2.737 -3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.849 -1.929 -2.552 1.00 0.00 H new ATOM 247 N LEU A 15 3.432 -0.808 0.127 1.00 0.00 N ATOM 248 CA LEU A 15 2.536 -1.648 0.918 1.00 0.00 C ATOM 249 C LEU A 15 1.513 -0.785 1.658 1.00 0.00 C ATOM 250 O LEU A 15 0.350 -1.166 1.725 1.00 0.00 O ATOM 251 CB LEU A 15 3.332 -2.516 1.907 1.00 0.00 C ATOM 252 CG LEU A 15 4.083 -3.680 1.231 1.00 0.00 C ATOM 253 CD1 LEU A 15 5.125 -4.254 2.200 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.135 -4.800 0.785 1.00 0.00 C ATOM 0 H LEU A 15 4.410 -0.866 0.411 1.00 0.00 H new ATOM 0 HA LEU A 15 2.001 -2.313 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.050 -1.888 2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.650 -2.919 2.656 1.00 0.00 H new ATOM 0 HG LEU A 15 4.570 -3.281 0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.654 -5.077 1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.837 -3.475 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.625 -4.619 3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.710 -5.598 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.607 -5.196 1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.413 -4.403 0.071 1.00 0.00 H new ATOM 266 N LEU A 16 1.926 0.361 2.209 1.00 0.00 N ATOM 267 CA LEU A 16 1.026 1.267 2.920 1.00 0.00 C ATOM 268 C LEU A 16 -0.024 1.797 1.946 1.00 0.00 C ATOM 269 O LEU A 16 -1.204 1.817 2.279 1.00 0.00 O ATOM 270 CB LEU A 16 1.832 2.391 3.594 1.00 0.00 C ATOM 271 CG LEU A 16 0.968 3.369 4.423 1.00 0.00 C ATOM 272 CD1 LEU A 16 1.806 3.925 5.584 1.00 0.00 C ATOM 273 CD2 LEU A 16 0.458 4.567 3.606 1.00 0.00 C ATOM 0 H LEU A 16 2.893 0.684 2.173 1.00 0.00 H new ATOM 0 HA LEU A 16 0.502 0.737 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.585 1.946 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.365 2.953 2.827 1.00 0.00 H new ATOM 0 HG LEU A 16 0.105 2.801 4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.201 4.615 6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.139 3.104 6.219 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.674 4.451 5.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.141 5.215 4.246 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.307 5.128 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.153 4.209 2.778 1.00 0.00 H new ATOM 285 N LEU A 17 0.390 2.220 0.748 1.00 0.00 N ATOM 286 CA LEU A 17 -0.515 2.733 -0.267 1.00 0.00 C ATOM 287 C LEU A 17 -1.493 1.640 -0.694 1.00 0.00 C ATOM 288 O LEU A 17 -2.681 1.913 -0.830 1.00 0.00 O ATOM 289 CB LEU A 17 0.284 3.295 -1.454 1.00 0.00 C ATOM 290 CG LEU A 17 -0.600 3.810 -2.609 1.00 0.00 C ATOM 291 CD1 LEU A 17 -1.540 4.942 -2.175 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.302 4.314 -3.743 1.00 0.00 C ATOM 0 H LEU A 17 1.369 2.213 0.460 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.101 3.554 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.917 4.110 -1.101 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.947 2.518 -1.834 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.222 2.979 -2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.138 5.265 -3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.199 4.584 -1.384 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.952 5.782 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.315 4.680 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.932 5.123 -3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.931 3.497 -4.098 1.00 0.00 H new ATOM 304 N LEU A 18 -1.013 0.411 -0.900 1.00 0.00 N ATOM 305 CA LEU A 18 -1.836 -0.718 -1.284 1.00 0.00 C ATOM 306 C LEU A 18 -2.879 -0.945 -0.187 1.00 0.00 C ATOM 307 O LEU A 18 -4.049 -1.145 -0.497 1.00 0.00 O ATOM 308 CB LEU A 18 -0.921 -1.931 -1.518 1.00 0.00 C ATOM 309 CG LEU A 18 -1.683 -3.252 -1.687 1.00 0.00 C ATOM 310 CD1 LEU A 18 -2.613 -3.249 -2.906 1.00 0.00 C ATOM 311 CD2 LEU A 18 -0.679 -4.404 -1.814 1.00 0.00 C ATOM 0 H LEU A 18 -0.025 0.178 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.376 -0.541 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.317 -1.753 -2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.232 -2.023 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.309 -3.380 -0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.125 -4.209 -2.975 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.349 -2.452 -2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.027 -3.085 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.217 -5.344 -1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.042 -4.237 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.063 -4.451 -0.916 1.00 0.00 H new ATOM 323 N LEU A 19 -2.468 -0.897 1.085 1.00 0.00 N ATOM 324 CA LEU A 19 -3.363 -1.071 2.223 1.00 0.00 C ATOM 325 C LEU A 19 -4.413 0.039 2.230 1.00 0.00 C ATOM 326 O LEU A 19 -5.575 -0.247 2.490 1.00 0.00 O ATOM 327 CB LEU A 19 -2.570 -1.165 3.522 1.00 0.00 C ATOM 328 CG LEU A 19 -3.432 -1.369 4.789 1.00 0.00 C ATOM 329 CD1 LEU A 19 -2.638 -2.181 5.822 1.00 0.00 C ATOM 330 CD2 LEU A 19 -3.848 -0.047 5.455 1.00 0.00 C ATOM 0 H LEU A 19 -1.497 -0.735 1.350 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.901 -2.015 2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.864 -1.991 3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.983 -0.254 3.641 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.335 -1.888 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.245 -2.325 6.716 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.377 -3.151 5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.727 -1.643 6.085 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.451 -0.258 6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.957 0.509 5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.431 0.547 4.751 1.00 0.00 H new ATOM 342 N LEU A 20 -4.029 1.287 1.939 1.00 0.00 N ATOM 343 CA LEU A 20 -4.953 2.418 1.902 1.00 0.00 C ATOM 344 C LEU A 20 -5.995 2.200 0.801 1.00 0.00 C ATOM 345 O LEU A 20 -7.180 2.436 1.023 1.00 0.00 O ATOM 346 CB LEU A 20 -4.155 3.724 1.736 1.00 0.00 C ATOM 347 CG LEU A 20 -5.039 4.988 1.658 1.00 0.00 C ATOM 348 CD1 LEU A 20 -4.339 6.162 2.355 1.00 0.00 C ATOM 349 CD2 LEU A 20 -5.323 5.400 0.207 1.00 0.00 C ATOM 0 H LEU A 20 -3.064 1.538 1.722 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.503 2.498 2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.464 3.826 2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.551 3.658 0.831 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.981 4.748 2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.970 7.049 2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.163 5.912 3.401 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.386 6.360 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.948 6.293 0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.382 5.610 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.841 4.590 -0.307 1.00 0.00 H new ATOM 361 N ILE A 21 -5.566 1.747 -0.380 1.00 0.00 N ATOM 362 CA ILE A 21 -6.454 1.479 -1.508 1.00 0.00 C ATOM 363 C ILE A 21 -7.408 0.344 -1.107 1.00 0.00 C ATOM 364 O ILE A 21 -8.611 0.446 -1.346 1.00 0.00 O ATOM 365 CB ILE A 21 -5.616 1.185 -2.777 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.908 2.480 -3.247 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.481 0.622 -3.921 1.00 0.00 C ATOM 368 CD1 ILE A 21 -3.778 2.232 -4.254 1.00 0.00 C ATOM 0 H ILE A 21 -4.584 1.555 -0.579 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.067 2.345 -1.757 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.876 0.428 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.646 3.144 -3.698 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.502 2.998 -2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.853 0.430 -4.791 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.949 -0.308 -3.599 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.253 1.345 -4.183 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.328 3.183 -4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.020 1.594 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.181 1.742 -5.140 1.00 0.00 H new ATOM 380 N LEU A 22 -6.893 -0.721 -0.484 1.00 0.00 N ATOM 381 CA LEU A 22 -7.689 -1.860 -0.037 1.00 0.00 C ATOM 382 C LEU A 22 -8.750 -1.377 0.945 1.00 0.00 C ATOM 383 O LEU A 22 -9.922 -1.698 0.784 1.00 0.00 O ATOM 384 CB LEU A 22 -6.766 -2.923 0.587 1.00 0.00 C ATOM 385 CG LEU A 22 -7.410 -4.265 1.001 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.163 -4.210 2.337 1.00 0.00 C ATOM 387 CD2 LEU A 22 -8.309 -4.860 -0.090 1.00 0.00 C ATOM 0 H LEU A 22 -5.899 -0.814 -0.275 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.199 -2.323 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.968 -3.137 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.298 -2.487 1.469 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.559 -4.931 1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.586 -5.190 2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.473 -3.926 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.965 -3.475 2.272 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.732 -5.802 0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.115 -4.163 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.720 -5.039 -0.989 1.00 0.00 H new ATOM 399 N LEU A 23 -8.342 -0.585 1.938 1.00 0.00 N ATOM 400 CA LEU A 23 -9.202 -0.019 2.967 1.00 0.00 C ATOM 401 C LEU A 23 -10.348 0.774 2.349 1.00 0.00 C ATOM 402 O LEU A 23 -11.488 0.649 2.787 1.00 0.00 O ATOM 403 CB LEU A 23 -8.343 0.810 3.937 1.00 0.00 C ATOM 404 CG LEU A 23 -9.131 1.365 5.140 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.208 1.455 6.364 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.712 2.764 4.886 1.00 0.00 C ATOM 0 H LEU A 23 -7.365 -0.313 2.048 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.675 -0.816 3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.524 0.191 4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.895 1.641 3.393 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.960 0.677 5.308 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.767 1.848 7.213 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.828 0.463 6.607 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.372 2.119 6.142 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.255 3.098 5.770 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.902 3.461 4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.392 2.727 4.035 1.00 0.00 H new ATOM 418 N LEU A 24 -10.059 1.588 1.337 1.00 0.00 N ATOM 419 CA LEU A 24 -11.044 2.388 0.645 1.00 0.00 C ATOM 420 C LEU A 24 -12.028 1.467 -0.078 1.00 0.00 C ATOM 421 O LEU A 24 -13.237 1.676 0.012 1.00 0.00 O ATOM 422 CB LEU A 24 -10.305 3.309 -0.331 1.00 0.00 C ATOM 423 CG LEU A 24 -9.770 4.613 0.291 1.00 0.00 C ATOM 424 CD1 LEU A 24 -8.911 5.346 -0.746 1.00 0.00 C ATOM 425 CD2 LEU A 24 -10.892 5.554 0.752 1.00 0.00 C ATOM 0 H LEU A 24 -9.113 1.706 0.974 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.618 3.000 1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.469 2.760 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.978 3.563 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.187 4.337 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.528 6.270 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.076 4.711 -1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.517 5.579 -1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.457 6.456 1.182 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.515 5.823 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.502 5.052 1.503 1.00 0.00 H new ATOM 437 N ILE A 25 -11.534 0.437 -0.770 1.00 0.00 N ATOM 438 CA ILE A 25 -12.387 -0.509 -1.487 1.00 0.00 C ATOM 439 C ILE A 25 -13.238 -1.294 -0.489 1.00 0.00 C ATOM 440 O ILE A 25 -14.385 -1.613 -0.793 1.00 0.00 O ATOM 441 CB ILE A 25 -11.539 -1.388 -2.440 1.00 0.00 C ATOM 442 CG1 ILE A 25 -10.927 -0.517 -3.565 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.362 -2.531 -3.067 1.00 0.00 C ATOM 444 CD1 ILE A 25 -9.798 -1.214 -4.335 1.00 0.00 C ATOM 0 H ILE A 25 -10.537 0.238 -0.848 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.088 0.021 -2.132 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.746 -1.837 -1.842 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -11.714 -0.237 -4.265 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.543 0.406 -3.131 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.724 -3.119 -3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.756 -3.171 -2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.189 -2.112 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.417 -0.545 -5.107 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.992 -1.470 -3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.181 -2.123 -4.799 1.00 0.00 H new