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 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+ -153:sc= 0 (180deg=-0.384) USER MOD ----------------------------------------------------------------- ATOM 56 N PRO A 5 18.412 2.187 3.043 1.00 0.00 N ATOM 57 CA PRO A 5 17.109 2.229 3.705 1.00 0.00 C ATOM 58 C PRO A 5 15.983 2.852 2.877 1.00 0.00 C ATOM 59 O PRO A 5 14.826 2.475 3.056 1.00 0.00 O ATOM 60 CB PRO A 5 17.324 2.923 5.055 1.00 0.00 C ATOM 61 CG PRO A 5 18.690 3.598 4.927 1.00 0.00 C ATOM 62 CD PRO A 5 19.435 2.708 3.936 1.00 0.00 C ATOM 0 HA PRO A 5 16.747 1.210 3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.539 3.652 5.256 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.311 2.206 5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 5 18.600 4.620 4.559 1.00 0.00 H new ATOM 0 HG3 PRO A 5 19.204 3.649 5.887 1.00 0.00 H new ATOM 0 HD2 PRO A 5 20.186 3.275 3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 5 19.958 1.901 4.449 1.00 0.00 H new ATOM 70 N VAL A 6 16.281 3.754 1.938 1.00 0.00 N ATOM 71 CA VAL A 6 15.259 4.371 1.096 1.00 0.00 C ATOM 72 C VAL A 6 14.555 3.279 0.267 1.00 0.00 C ATOM 73 O VAL A 6 13.352 3.382 0.026 1.00 0.00 O ATOM 74 CB VAL A 6 15.895 5.474 0.217 1.00 0.00 C ATOM 75 CG1 VAL A 6 14.836 6.244 -0.585 1.00 0.00 C ATOM 76 CG2 VAL A 6 16.689 6.487 1.062 1.00 0.00 C ATOM 0 H VAL A 6 17.230 4.073 1.743 1.00 0.00 H new ATOM 0 HA VAL A 6 14.500 4.856 1.710 1.00 0.00 H new ATOM 0 HB VAL A 6 16.569 4.960 -0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 6 15.323 7.010 -1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.300 5.554 -1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 6 14.132 6.716 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 6 17.121 7.246 0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 6 16.022 6.963 1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 6 17.487 5.970 1.595 1.00 0.00 H new ATOM 86 N HIS A 7 15.267 2.224 -0.156 1.00 0.00 N ATOM 87 CA HIS A 7 14.685 1.129 -0.927 1.00 0.00 C ATOM 88 C HIS A 7 13.700 0.379 -0.031 1.00 0.00 C ATOM 89 O HIS A 7 12.578 0.086 -0.439 1.00 0.00 O ATOM 90 CB HIS A 7 15.766 0.149 -1.410 1.00 0.00 C ATOM 91 CG HIS A 7 16.765 0.732 -2.371 1.00 0.00 C ATOM 92 ND1 HIS A 7 17.930 1.373 -2.025 1.00 0.00 N ATOM 93 CD2 HIS A 7 16.712 0.665 -3.739 1.00 0.00 C ATOM 94 CE1 HIS A 7 18.553 1.718 -3.163 1.00 0.00 C ATOM 95 NE2 HIS A 7 17.870 1.274 -4.238 1.00 0.00 N ATOM 0 H HIS A 7 16.264 2.111 0.030 1.00 0.00 H new ATOM 0 HA HIS A 7 14.185 1.543 -1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 7 16.301 -0.236 -0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 7 15.278 -0.701 -1.887 1.00 0.00 H new ATOM 0 HD2 HIS A 7 15.921 0.223 -4.326 1.00 0.00 H new ATOM 0 HE1 HIS A 7 19.477 2.276 -3.211 1.00 0.00 H new ATOM 0 HE2 HIS A 7 18.142 1.364 -5.217 1.00 0.00 H new ATOM 103 N LEU A 8 14.119 0.074 1.205 1.00 0.00 N ATOM 104 CA LEU A 8 13.295 -0.626 2.185 1.00 0.00 C ATOM 105 C LEU A 8 12.036 0.209 2.423 1.00 0.00 C ATOM 106 O LEU A 8 10.935 -0.346 2.473 1.00 0.00 O ATOM 107 CB LEU A 8 14.069 -0.874 3.495 1.00 0.00 C ATOM 108 CG LEU A 8 15.060 -2.058 3.461 1.00 0.00 C ATOM 109 CD1 LEU A 8 16.198 -1.890 2.446 1.00 0.00 C ATOM 110 CD2 LEU A 8 15.664 -2.240 4.857 1.00 0.00 C ATOM 0 H LEU A 8 15.049 0.311 1.550 1.00 0.00 H new ATOM 0 HA LEU A 8 13.018 -1.610 1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.619 0.032 3.750 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.350 -1.046 4.296 1.00 0.00 H new ATOM 0 HG LEU A 8 14.489 -2.932 3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.850 -2.762 2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.780 -1.792 1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.773 -0.996 2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.366 -3.074 4.844 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.188 -1.330 5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.869 -2.446 5.573 1.00 0.00 H new ATOM 122 N LYS A 9 12.185 1.536 2.532 1.00 0.00 N ATOM 123 CA LYS A 9 11.084 2.467 2.731 1.00 0.00 C ATOM 124 C LYS A 9 10.153 2.359 1.530 1.00 0.00 C ATOM 125 O LYS A 9 8.959 2.210 1.741 1.00 0.00 O ATOM 126 CB LYS A 9 11.615 3.904 2.923 1.00 0.00 C ATOM 127 CG LYS A 9 10.636 4.849 3.646 1.00 0.00 C ATOM 128 CD LYS A 9 10.755 4.722 5.174 1.00 0.00 C ATOM 129 CE LYS A 9 9.907 5.746 5.955 1.00 0.00 C ATOM 130 NZ LYS A 9 8.443 5.519 5.864 1.00 0.00 N ATOM 0 H LYS A 9 13.095 1.994 2.482 1.00 0.00 H new ATOM 0 HA LYS A 9 10.531 2.218 3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.546 3.863 3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.853 4.325 1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.836 5.878 3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.615 4.621 3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.455 3.716 5.469 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.801 4.839 5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.203 5.721 7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.132 6.746 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.944 6.247 6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.145 5.572 4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.213 4.579 6.245 1.00 0.00 H new ATOM 144 N ARG A 10 10.664 2.379 0.293 1.00 0.00 N ATOM 145 CA ARG A 10 9.861 2.257 -0.920 1.00 0.00 C ATOM 146 C ARG A 10 9.032 0.978 -0.937 1.00 0.00 C ATOM 147 O ARG A 10 7.930 1.013 -1.470 1.00 0.00 O ATOM 148 CB ARG A 10 10.786 2.281 -2.159 1.00 0.00 C ATOM 149 CG ARG A 10 10.308 3.232 -3.262 1.00 0.00 C ATOM 150 CD ARG A 10 10.415 4.685 -2.779 1.00 0.00 C ATOM 151 NE ARG A 10 10.274 5.664 -3.867 1.00 0.00 N ATOM 152 CZ ARG A 10 9.165 6.017 -4.542 1.00 0.00 C ATOM 153 NH1 ARG A 10 7.999 5.417 -4.305 1.00 0.00 N ATOM 154 NH2 ARG A 10 9.230 6.977 -5.463 1.00 0.00 N ATOM 0 H ARG A 10 11.662 2.482 0.109 1.00 0.00 H new ATOM 0 HA ARG A 10 9.172 3.101 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.789 2.573 -1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.860 1.273 -2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.909 3.093 -4.160 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.277 3.003 -3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.646 4.870 -2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.378 4.830 -2.290 1.00 0.00 H new ATOM 0 HE ARG A 10 11.132 6.139 -4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.939 4.679 -3.604 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.167 5.696 -4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.118 7.441 -5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.392 7.248 -5.977 1.00 0.00 H new ATOM 168 N LEU A 11 9.544 -0.131 -0.395 1.00 0.00 N ATOM 169 CA LEU A 11 8.839 -1.404 -0.377 1.00 0.00 C ATOM 170 C LEU A 11 7.692 -1.262 0.610 1.00 0.00 C ATOM 171 O LEU A 11 6.545 -1.552 0.292 1.00 0.00 O ATOM 172 CB LEU A 11 9.833 -2.524 -0.013 1.00 0.00 C ATOM 173 CG LEU A 11 9.371 -3.953 -0.368 1.00 0.00 C ATOM 174 CD1 LEU A 11 10.547 -4.912 -0.140 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.181 -4.441 0.463 1.00 0.00 C ATOM 0 H LEU A 11 10.464 -0.165 0.044 1.00 0.00 H new ATOM 0 HA LEU A 11 8.422 -1.672 -1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.778 -2.328 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.031 -2.479 1.058 1.00 0.00 H new ATOM 0 HG LEU A 11 9.045 -3.933 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.240 -5.929 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.382 -4.621 -0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.855 -4.868 0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.914 -5.452 0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.450 -4.441 1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.331 -3.777 0.305 1.00 0.00 H new ATOM 187 N LYS A 12 8.005 -0.799 1.823 1.00 0.00 N ATOM 188 CA LYS A 12 6.972 -0.616 2.842 1.00 0.00 C ATOM 189 C LYS A 12 5.924 0.412 2.403 1.00 0.00 C ATOM 190 O LYS A 12 4.757 0.244 2.727 1.00 0.00 O ATOM 191 CB LYS A 12 7.625 -0.290 4.195 1.00 0.00 C ATOM 192 CG LYS A 12 7.612 -1.495 5.152 1.00 0.00 C ATOM 193 CD LYS A 12 8.210 -2.803 4.599 1.00 0.00 C ATOM 194 CE LYS A 12 9.719 -2.735 4.348 1.00 0.00 C ATOM 195 NZ LYS A 12 10.241 -4.021 3.828 1.00 0.00 N ATOM 0 H LYS A 12 8.948 -0.548 2.119 1.00 0.00 H new ATOM 0 HA LYS A 12 6.422 -1.548 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.654 0.031 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.100 0.545 4.658 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.158 -1.222 6.055 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.581 -1.687 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.004 -3.611 5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.707 -3.056 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.935 -1.939 3.636 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.232 -2.481 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.243 -4.120 4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.697 -4.807 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.150 -4.039 2.792 1.00 0.00 H new ATOM 209 N LEU A 13 6.318 1.451 1.669 1.00 0.00 N ATOM 210 CA LEU A 13 5.425 2.489 1.172 1.00 0.00 C ATOM 211 C LEU A 13 4.472 1.874 0.154 1.00 0.00 C ATOM 212 O LEU A 13 3.283 2.156 0.204 1.00 0.00 O ATOM 213 CB LEU A 13 6.240 3.636 0.552 1.00 0.00 C ATOM 214 CG LEU A 13 5.378 4.746 -0.088 1.00 0.00 C ATOM 215 CD1 LEU A 13 4.464 5.437 0.930 1.00 0.00 C ATOM 216 CD2 LEU A 13 6.312 5.788 -0.718 1.00 0.00 C ATOM 0 H LEU A 13 7.291 1.595 1.398 1.00 0.00 H new ATOM 0 HA LEU A 13 4.842 2.906 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.870 4.079 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.907 3.225 -0.206 1.00 0.00 H new ATOM 0 HG LEU A 13 4.737 4.284 -0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.880 6.209 0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.791 4.702 1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.070 5.892 1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.718 6.580 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.954 6.215 0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.928 5.311 -1.480 1.00 0.00 H new ATOM 228 N LEU A 14 4.992 1.049 -0.762 1.00 0.00 N ATOM 229 CA LEU A 14 4.193 0.382 -1.782 1.00 0.00 C ATOM 230 C LEU A 14 3.141 -0.490 -1.101 1.00 0.00 C ATOM 231 O LEU A 14 1.975 -0.435 -1.478 1.00 0.00 O ATOM 232 CB LEU A 14 5.129 -0.404 -2.715 1.00 0.00 C ATOM 233 CG LEU A 14 4.427 -1.046 -3.930 1.00 0.00 C ATOM 234 CD1 LEU A 14 5.437 -1.142 -5.080 1.00 0.00 C ATOM 235 CD2 LEU A 14 3.897 -2.455 -3.633 1.00 0.00 C ATOM 0 H LEU A 14 5.986 0.828 -0.812 1.00 0.00 H new ATOM 0 HA LEU A 14 3.655 1.100 -2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.910 0.266 -3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.621 -1.188 -2.139 1.00 0.00 H new ATOM 0 HG LEU A 14 3.574 -0.418 -4.187 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.958 -1.594 -5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.790 -0.144 -5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.283 -1.757 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.413 -2.857 -4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.726 -3.103 -3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.175 -2.408 -2.818 1.00 0.00 H new ATOM 247 N LEU A 15 3.538 -1.264 -0.083 1.00 0.00 N ATOM 248 CA LEU A 15 2.605 -2.123 0.647 1.00 0.00 C ATOM 249 C LEU A 15 1.531 -1.271 1.323 1.00 0.00 C ATOM 250 O LEU A 15 0.357 -1.624 1.264 1.00 0.00 O ATOM 251 CB LEU A 15 3.335 -2.988 1.688 1.00 0.00 C ATOM 252 CG LEU A 15 4.206 -4.104 1.082 1.00 0.00 C ATOM 253 CD1 LEU A 15 5.039 -4.753 2.196 1.00 0.00 C ATOM 254 CD2 LEU A 15 3.378 -5.186 0.379 1.00 0.00 C ATOM 0 H LEU A 15 4.500 -1.311 0.252 1.00 0.00 H new ATOM 0 HA LEU A 15 2.132 -2.795 -0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.965 -2.344 2.302 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.597 -3.438 2.352 1.00 0.00 H new ATOM 0 HG LEU A 15 4.847 -3.644 0.330 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.658 -5.544 1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.678 -4.000 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.374 -5.176 2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.044 -5.946 -0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.698 -5.646 1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.803 -4.736 -0.430 1.00 0.00 H new ATOM 266 N LEU A 16 1.918 -0.156 1.953 1.00 0.00 N ATOM 267 CA LEU A 16 0.969 0.736 2.617 1.00 0.00 C ATOM 268 C LEU A 16 -0.010 1.320 1.601 1.00 0.00 C ATOM 269 O LEU A 16 -1.183 1.467 1.922 1.00 0.00 O ATOM 270 CB LEU A 16 1.693 1.861 3.387 1.00 0.00 C ATOM 271 CG LEU A 16 1.687 1.698 4.919 1.00 0.00 C ATOM 272 CD1 LEU A 16 0.278 1.824 5.509 1.00 0.00 C ATOM 273 CD2 LEU A 16 2.341 0.387 5.376 1.00 0.00 C ATOM 0 H LEU A 16 2.889 0.149 2.015 1.00 0.00 H new ATOM 0 HA LEU A 16 0.410 0.148 3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.727 1.911 3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.227 2.814 3.135 1.00 0.00 H new ATOM 0 HG LEU A 16 2.291 2.520 5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.324 1.702 6.591 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.129 2.807 5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.365 1.053 5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.309 0.324 6.464 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.801 -0.458 4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.378 0.362 5.041 1.00 0.00 H new ATOM 285 N LEU A 17 0.449 1.652 0.390 1.00 0.00 N ATOM 286 CA LEU A 17 -0.397 2.195 -0.658 1.00 0.00 C ATOM 287 C LEU A 17 -1.424 1.144 -1.055 1.00 0.00 C ATOM 288 O LEU A 17 -2.606 1.465 -1.132 1.00 0.00 O ATOM 289 CB LEU A 17 0.453 2.689 -1.841 1.00 0.00 C ATOM 290 CG LEU A 17 -0.376 3.372 -2.953 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.496 4.419 -3.660 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.886 2.391 -4.020 1.00 0.00 C ATOM 0 H LEU A 17 1.426 1.548 0.115 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.938 3.069 -0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.201 3.391 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.993 1.844 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.242 3.818 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.083 4.904 -4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.825 5.166 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.366 3.931 -4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.460 2.935 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.038 1.900 -4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.522 1.641 -3.550 1.00 0.00 H new ATOM 304 N LEU A 18 -0.993 -0.101 -1.291 1.00 0.00 N ATOM 305 CA LEU A 18 -1.899 -1.181 -1.655 1.00 0.00 C ATOM 306 C LEU A 18 -2.946 -1.343 -0.554 1.00 0.00 C ATOM 307 O LEU A 18 -4.129 -1.461 -0.856 1.00 0.00 O ATOM 308 CB LEU A 18 -1.151 -2.505 -1.890 1.00 0.00 C ATOM 309 CG LEU A 18 -0.289 -2.545 -3.165 1.00 0.00 C ATOM 310 CD1 LEU A 18 0.497 -3.862 -3.199 1.00 0.00 C ATOM 311 CD2 LEU A 18 -1.121 -2.427 -4.449 1.00 0.00 C ATOM 0 H LEU A 18 -0.014 -0.380 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.386 -0.923 -2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.511 -2.701 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.880 -3.314 -1.936 1.00 0.00 H new ATOM 0 HG LEU A 18 0.381 -1.686 -3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.110 -3.897 -4.100 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.139 -3.925 -2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.199 -4.701 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.460 -2.461 -5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.830 -3.253 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.665 -1.482 -4.445 1.00 0.00 H new ATOM 323 N LEU A 19 -2.518 -1.324 0.713 1.00 0.00 N ATOM 324 CA LEU A 19 -3.412 -1.448 1.857 1.00 0.00 C ATOM 325 C LEU A 19 -4.403 -0.282 1.895 1.00 0.00 C ATOM 326 O LEU A 19 -5.569 -0.502 2.207 1.00 0.00 O ATOM 327 CB LEU A 19 -2.614 -1.574 3.150 1.00 0.00 C ATOM 328 CG LEU A 19 -3.470 -1.673 4.430 1.00 0.00 C ATOM 329 CD1 LEU A 19 -4.382 -2.907 4.433 1.00 0.00 C ATOM 330 CD2 LEU A 19 -2.541 -1.737 5.648 1.00 0.00 C ATOM 0 H LEU A 19 -1.536 -1.221 0.969 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.997 -2.362 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.980 -2.458 3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.952 -0.712 3.238 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.109 -0.791 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.962 -2.928 5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.059 -2.861 3.580 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.774 -3.809 4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.138 -1.807 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.897 -2.612 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.927 -0.837 5.685 1.00 0.00 H new ATOM 342 N LEU A 20 -3.969 0.944 1.577 1.00 0.00 N ATOM 343 CA LEU A 20 -4.845 2.110 1.574 1.00 0.00 C ATOM 344 C LEU A 20 -5.923 1.939 0.505 1.00 0.00 C ATOM 345 O LEU A 20 -7.093 2.183 0.785 1.00 0.00 O ATOM 346 CB LEU A 20 -4.028 3.396 1.361 1.00 0.00 C ATOM 347 CG LEU A 20 -4.888 4.675 1.291 1.00 0.00 C ATOM 348 CD1 LEU A 20 -5.685 4.921 2.579 1.00 0.00 C ATOM 349 CD2 LEU A 20 -3.975 5.878 1.028 1.00 0.00 C ATOM 0 H LEU A 20 -3.004 1.149 1.316 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.338 2.197 2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.308 3.497 2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.456 3.303 0.438 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.607 4.543 0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.272 5.833 2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.353 4.079 2.760 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.997 5.026 3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.575 6.786 0.977 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.249 5.968 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.450 5.737 0.083 1.00 0.00 H new ATOM 361 N ILE A 21 -5.550 1.527 -0.710 1.00 0.00 N ATOM 362 CA ILE A 21 -6.506 1.318 -1.796 1.00 0.00 C ATOM 363 C ILE A 21 -7.459 0.181 -1.401 1.00 0.00 C ATOM 364 O ILE A 21 -8.661 0.289 -1.644 1.00 0.00 O ATOM 365 CB ILE A 21 -5.761 1.068 -3.129 1.00 0.00 C ATOM 366 CG1 ILE A 21 -4.907 2.283 -3.570 1.00 0.00 C ATOM 367 CG2 ILE A 21 -6.718 0.668 -4.268 1.00 0.00 C ATOM 368 CD1 ILE A 21 -5.678 3.583 -3.845 1.00 0.00 C ATOM 0 H ILE A 21 -4.582 1.331 -0.966 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.111 2.210 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.090 0.232 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.165 2.481 -2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.361 2.010 -4.473 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.147 0.504 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.242 -0.249 -3.998 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.443 1.466 -4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.979 4.364 -4.146 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.401 3.415 -4.644 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.202 3.894 -2.941 1.00 0.00 H new ATOM 380 N LEU A 22 -6.954 -0.889 -0.776 1.00 0.00 N ATOM 381 CA LEU A 22 -7.776 -2.013 -0.339 1.00 0.00 C ATOM 382 C LEU A 22 -8.824 -1.504 0.644 1.00 0.00 C ATOM 383 O LEU A 22 -10.006 -1.789 0.483 1.00 0.00 O ATOM 384 CB LEU A 22 -6.898 -3.096 0.307 1.00 0.00 C ATOM 385 CG LEU A 22 -7.685 -4.326 0.801 1.00 0.00 C ATOM 386 CD1 LEU A 22 -8.436 -5.042 -0.330 1.00 0.00 C ATOM 387 CD2 LEU A 22 -6.714 -5.312 1.462 1.00 0.00 C ATOM 0 H LEU A 22 -5.963 -0.996 -0.561 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.277 -2.460 -1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.150 -3.422 -0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.360 -2.659 1.148 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.430 -3.972 1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.972 -5.900 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.146 -4.354 -0.788 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.724 -5.382 -1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.265 -6.184 1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.963 -5.625 0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.223 -4.828 2.306 1.00 0.00 H new ATOM 399 N LEU A 23 -8.384 -0.739 1.646 1.00 0.00 N ATOM 400 CA LEU A 23 -9.227 -0.145 2.673 1.00 0.00 C ATOM 401 C LEU A 23 -10.285 0.761 2.037 1.00 0.00 C ATOM 402 O LEU A 23 -11.428 0.754 2.482 1.00 0.00 O ATOM 403 CB LEU A 23 -8.332 0.596 3.681 1.00 0.00 C ATOM 404 CG LEU A 23 -9.113 1.184 4.871 1.00 0.00 C ATOM 405 CD1 LEU A 23 -8.257 1.125 6.144 1.00 0.00 C ATOM 406 CD2 LEU A 23 -9.528 2.647 4.646 1.00 0.00 C ATOM 0 H LEU A 23 -7.397 -0.512 1.764 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.773 -0.918 3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.574 -0.091 4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.806 1.401 3.167 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.015 0.581 4.973 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.818 1.543 6.980 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.000 0.088 6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.344 1.702 5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.075 3.008 5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.638 3.259 4.497 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.166 2.713 3.764 1.00 0.00 H new ATOM 418 N LEU A 24 -9.918 1.519 0.999 1.00 0.00 N ATOM 419 CA LEU A 24 -10.814 2.417 0.278 1.00 0.00 C ATOM 420 C LEU A 24 -11.964 1.592 -0.300 1.00 0.00 C ATOM 421 O LEU A 24 -13.131 1.878 -0.040 1.00 0.00 O ATOM 422 CB LEU A 24 -10.019 3.157 -0.818 1.00 0.00 C ATOM 423 CG LEU A 24 -10.632 4.488 -1.281 1.00 0.00 C ATOM 424 CD1 LEU A 24 -9.628 5.198 -2.200 1.00 0.00 C ATOM 425 CD2 LEU A 24 -11.959 4.335 -2.033 1.00 0.00 C ATOM 0 H LEU A 24 -8.967 1.522 0.631 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.235 3.172 0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.012 3.348 -0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.922 2.499 -1.682 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.846 5.063 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.050 6.145 -2.537 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.704 5.386 -1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.416 4.568 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.327 5.318 -2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.805 3.725 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.691 3.852 -1.385 1.00 0.00 H new ATOM 437 N ILE A 25 -11.636 0.545 -1.061 1.00 0.00 N ATOM 438 CA ILE A 25 -12.639 -0.325 -1.669 1.00 0.00 C ATOM 439 C ILE A 25 -13.425 -1.072 -0.592 1.00 0.00 C ATOM 440 O ILE A 25 -14.619 -1.309 -0.768 1.00 0.00 O ATOM 441 CB ILE A 25 -11.983 -1.234 -2.737 1.00 0.00 C ATOM 442 CG1 ILE A 25 -11.292 -0.426 -3.863 1.00 0.00 C ATOM 443 CG2 ILE A 25 -12.976 -2.235 -3.354 1.00 0.00 C ATOM 444 CD1 ILE A 25 -12.206 0.514 -4.665 1.00 0.00 C ATOM 0 H ILE A 25 -10.674 0.280 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.379 0.271 -2.204 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.219 -1.796 -2.200 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.491 0.166 -3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.826 -1.127 -4.555 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.463 -2.846 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.379 -2.877 -2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.790 -1.691 -3.833 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.620 1.029 -5.426 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.994 -0.067 -5.145 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.653 1.247 -3.994 1.00 0.00 H new