USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 13 CYS SG : rot 83:sc= 0.829 USER MOD Set 1.2: A 16 CYS SG : rot -114:sc= -0.787 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.297 K(o=-4.6,f=-8.4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -4.3! C(o=-4.6!,f=-7.1!) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0984 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc=-0.00749 (180deg=-0.193) USER MOD Single : A 22 SER OG : rot -114:sc= 0.0969 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -157:sc= -0.387 (180deg=-1.57!) USER MOD Single : A 32 THR OG1 : rot -60:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.515 9.561 -6.003 1.00 0.00 N ATOM 105 CA PRO A 10 0.758 9.372 -7.437 1.00 0.00 C ATOM 106 C PRO A 10 0.398 7.967 -7.906 1.00 0.00 C ATOM 107 O PRO A 10 0.031 7.764 -9.064 1.00 0.00 O ATOM 108 CB PRO A 10 2.264 9.613 -7.575 1.00 0.00 C ATOM 109 CG PRO A 10 2.824 9.292 -6.232 1.00 0.00 C ATOM 110 CD PRO A 10 1.767 9.686 -5.238 1.00 0.00 C ATOM 0 HA PRO A 10 0.148 10.039 -8.046 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.698 8.977 -8.347 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.476 10.645 -7.856 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.060 8.231 -6.151 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.750 9.839 -6.054 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.772 9.032 -4.366 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.916 10.703 -4.875 1.00 0.00 H new ATOM 118 N TYR A 11 0.503 7.001 -7.000 1.00 0.00 N ATOM 119 CA TYR A 11 0.189 5.614 -7.323 1.00 0.00 C ATOM 120 C TYR A 11 -0.783 5.025 -6.306 1.00 0.00 C ATOM 121 O TYR A 11 -0.417 4.758 -5.162 1.00 0.00 O ATOM 122 CB TYR A 11 1.469 4.777 -7.366 1.00 0.00 C ATOM 123 CG TYR A 11 2.622 5.469 -8.056 1.00 0.00 C ATOM 124 CD1 TYR A 11 2.784 5.387 -9.434 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.551 6.205 -7.330 1.00 0.00 C ATOM 126 CE1 TYR A 11 3.837 6.017 -10.068 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.606 6.840 -7.957 1.00 0.00 C ATOM 128 CZ TYR A 11 4.745 6.743 -9.325 1.00 0.00 C ATOM 129 OH TYR A 11 5.795 7.373 -9.953 1.00 0.00 O ATOM 0 H TYR A 11 0.803 7.153 -6.037 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.284 5.594 -8.305 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.764 4.527 -6.347 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.262 3.837 -7.878 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.074 4.821 -10.019 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.447 6.282 -6.258 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.949 5.942 -11.140 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.318 7.409 -7.378 1.00 0.00 H new ATOM 0 HH TYR A 11 6.341 7.841 -9.287 1.00 0.00 H new ATOM 139 N GLY A 12 -2.026 4.824 -6.732 1.00 0.00 N ATOM 140 CA GLY A 12 -3.033 4.267 -5.848 1.00 0.00 C ATOM 141 C GLY A 12 -3.613 2.969 -6.374 1.00 0.00 C ATOM 142 O GLY A 12 -4.662 2.966 -7.021 1.00 0.00 O ATOM 0 H GLY A 12 -2.354 5.037 -7.674 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.594 4.093 -4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.836 4.992 -5.714 1.00 0.00 H new ATOM 146 N CYS A 13 -2.930 1.863 -6.099 1.00 0.00 N ATOM 147 CA CYS A 13 -3.382 0.553 -6.551 1.00 0.00 C ATOM 148 C CYS A 13 -4.904 0.456 -6.505 1.00 0.00 C ATOM 149 O CYS A 13 -5.537 0.919 -5.556 1.00 0.00 O ATOM 150 CB CYS A 13 -2.763 -0.548 -5.687 1.00 0.00 C ATOM 151 SG CYS A 13 -3.038 -2.234 -6.322 1.00 0.00 S ATOM 0 H CYS A 13 -2.061 1.848 -5.565 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.059 0.421 -7.584 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.690 -0.372 -5.606 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.174 -0.479 -4.680 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.147 -2.507 -7.229 1.00 0.00 H new ATOM 156 N SER A 14 -5.485 -0.149 -7.536 1.00 0.00 N ATOM 157 CA SER A 14 -6.933 -0.303 -7.615 1.00 0.00 C ATOM 158 C SER A 14 -7.351 -1.716 -7.220 1.00 0.00 C ATOM 159 O SER A 14 -8.398 -1.916 -6.605 1.00 0.00 O ATOM 160 CB SER A 14 -7.423 0.009 -9.030 1.00 0.00 C ATOM 161 OG SER A 14 -8.838 0.087 -9.074 1.00 0.00 O ATOM 0 H SER A 14 -4.975 -0.540 -8.328 1.00 0.00 H new ATOM 0 HA SER A 14 -7.388 0.400 -6.917 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.993 0.952 -9.368 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.077 -0.763 -9.717 1.00 0.00 H new ATOM 0 HG SER A 14 -9.126 0.289 -9.989 1.00 0.00 H new ATOM 167 N GLU A 15 -6.523 -2.693 -7.578 1.00 0.00 N ATOM 168 CA GLU A 15 -6.807 -4.088 -7.262 1.00 0.00 C ATOM 169 C GLU A 15 -7.307 -4.230 -5.827 1.00 0.00 C ATOM 170 O GLU A 15 -8.373 -4.796 -5.582 1.00 0.00 O ATOM 171 CB GLU A 15 -5.556 -4.945 -7.464 1.00 0.00 C ATOM 172 CG GLU A 15 -5.256 -5.249 -8.923 1.00 0.00 C ATOM 173 CD GLU A 15 -5.236 -4.003 -9.786 1.00 0.00 C ATOM 174 OE1 GLU A 15 -4.337 -3.159 -9.590 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.121 -3.872 -10.658 1.00 0.00 O ATOM 0 H GLU A 15 -5.651 -2.544 -8.086 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.589 -4.434 -7.937 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.700 -4.433 -7.025 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.678 -5.884 -6.923 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.291 -5.752 -8.995 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.005 -5.941 -9.308 1.00 0.00 H new ATOM 182 N CYS A 16 -6.530 -3.712 -4.882 1.00 0.00 N ATOM 183 CA CYS A 16 -6.891 -3.781 -3.471 1.00 0.00 C ATOM 184 C CYS A 16 -7.280 -2.403 -2.942 1.00 0.00 C ATOM 185 O CYS A 16 -8.275 -2.256 -2.234 1.00 0.00 O ATOM 186 CB CYS A 16 -5.729 -4.345 -2.652 1.00 0.00 C ATOM 187 SG CYS A 16 -4.217 -3.330 -2.710 1.00 0.00 S ATOM 0 H CYS A 16 -5.645 -3.239 -5.068 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.750 -4.445 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.046 -4.447 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.496 -5.346 -3.014 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.277 -3.986 -3.324 1.00 0.00 H new ATOM 192 N GLY A 17 -6.485 -1.396 -3.290 1.00 0.00 N ATOM 193 CA GLY A 17 -6.762 -0.043 -2.842 1.00 0.00 C ATOM 194 C GLY A 17 -5.703 0.480 -1.891 1.00 0.00 C ATOM 195 O GLY A 17 -6.013 0.902 -0.777 1.00 0.00 O ATOM 0 H GLY A 17 -5.654 -1.492 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.827 0.617 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.734 -0.018 -2.348 1.00 0.00 H new ATOM 199 N LYS A 18 -4.450 0.452 -2.331 1.00 0.00 N ATOM 200 CA LYS A 18 -3.341 0.927 -1.512 1.00 0.00 C ATOM 201 C LYS A 18 -2.595 2.060 -2.210 1.00 0.00 C ATOM 202 O LYS A 18 -2.902 2.408 -3.350 1.00 0.00 O ATOM 203 CB LYS A 18 -2.376 -0.221 -1.208 1.00 0.00 C ATOM 204 CG LYS A 18 -2.894 -1.190 -0.159 1.00 0.00 C ATOM 205 CD LYS A 18 -1.805 -2.142 0.308 1.00 0.00 C ATOM 206 CE LYS A 18 -1.002 -1.549 1.455 1.00 0.00 C ATOM 207 NZ LYS A 18 -1.791 -1.501 2.718 1.00 0.00 N ATOM 0 H LYS A 18 -4.177 0.105 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.751 1.307 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.175 -0.769 -2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.426 0.194 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.281 -0.632 0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.726 -1.761 -0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.254 -3.083 0.625 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.139 -2.371 -0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.101 -2.142 1.612 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.679 -0.542 1.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.146 -1.387 3.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.451 -0.698 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.328 -2.385 2.826 1.00 0.00 H new ATOM 221 N ALA A 19 -1.615 2.631 -1.518 1.00 0.00 N ATOM 222 CA ALA A 19 -0.823 3.722 -2.073 1.00 0.00 C ATOM 223 C ALA A 19 0.663 3.515 -1.804 1.00 0.00 C ATOM 224 O ALA A 19 1.042 2.842 -0.845 1.00 0.00 O ATOM 225 CB ALA A 19 -1.285 5.054 -1.500 1.00 0.00 C ATOM 0 H ALA A 19 -1.350 2.356 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.971 3.732 -3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.685 5.860 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.334 5.213 -1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.167 5.044 -0.416 1.00 0.00 H new ATOM 231 N PHE A 20 1.501 4.097 -2.655 1.00 0.00 N ATOM 232 CA PHE A 20 2.947 3.975 -2.510 1.00 0.00 C ATOM 233 C PHE A 20 3.641 5.291 -2.847 1.00 0.00 C ATOM 234 O PHE A 20 3.641 5.728 -3.998 1.00 0.00 O ATOM 235 CB PHE A 20 3.479 2.859 -3.411 1.00 0.00 C ATOM 236 CG PHE A 20 2.694 1.582 -3.312 1.00 0.00 C ATOM 237 CD1 PHE A 20 2.998 0.640 -2.342 1.00 0.00 C ATOM 238 CD2 PHE A 20 1.651 1.324 -4.187 1.00 0.00 C ATOM 239 CE1 PHE A 20 2.278 -0.536 -2.249 1.00 0.00 C ATOM 240 CE2 PHE A 20 0.927 0.150 -4.098 1.00 0.00 C ATOM 241 CZ PHE A 20 1.240 -0.781 -3.127 1.00 0.00 C ATOM 0 H PHE A 20 1.203 4.658 -3.453 1.00 0.00 H new ATOM 0 HA PHE A 20 3.163 3.727 -1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.469 3.203 -4.445 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.518 2.658 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.807 0.827 -1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.401 2.049 -4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.527 -1.263 -1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.117 -0.039 -4.787 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.675 -1.698 -3.054 1.00 0.00 H new ATOM 251 N ARG A 21 4.231 5.918 -1.835 1.00 0.00 N ATOM 252 CA ARG A 21 4.927 7.185 -2.023 1.00 0.00 C ATOM 253 C ARG A 21 5.737 7.174 -3.316 1.00 0.00 C ATOM 254 O ARG A 21 5.790 8.171 -4.036 1.00 0.00 O ATOM 255 CB ARG A 21 5.848 7.467 -0.834 1.00 0.00 C ATOM 256 CG ARG A 21 6.420 8.875 -0.827 1.00 0.00 C ATOM 257 CD ARG A 21 7.487 9.037 0.244 1.00 0.00 C ATOM 258 NE ARG A 21 8.809 8.641 -0.234 1.00 0.00 N ATOM 259 CZ ARG A 21 9.815 8.319 0.571 1.00 0.00 C ATOM 260 NH1 ARG A 21 9.652 8.346 1.886 1.00 0.00 N ATOM 261 NH2 ARG A 21 10.989 7.968 0.060 1.00 0.00 N ATOM 0 H ARG A 21 4.241 5.569 -0.876 1.00 0.00 H new ATOM 0 HA ARG A 21 4.179 7.975 -2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.294 7.305 0.090 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.669 6.750 -0.843 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.847 9.100 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.619 9.594 -0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.517 10.076 0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.221 8.436 1.114 1.00 0.00 H new ATOM 0 HE ARG A 21 8.968 8.610 -1.241 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.752 8.615 2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.427 8.098 2.501 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.119 7.946 -0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.761 7.721 0.679 1.00 0.00 H new ATOM 275 N SER A 22 6.366 6.039 -3.604 1.00 0.00 N ATOM 276 CA SER A 22 7.177 5.899 -4.809 1.00 0.00 C ATOM 277 C SER A 22 6.549 4.898 -5.773 1.00 0.00 C ATOM 278 O SER A 22 5.496 4.325 -5.493 1.00 0.00 O ATOM 279 CB SER A 22 8.595 5.454 -4.445 1.00 0.00 C ATOM 280 OG SER A 22 8.611 4.105 -4.012 1.00 0.00 O ATOM 0 H SER A 22 6.330 5.203 -3.020 1.00 0.00 H new ATOM 0 HA SER A 22 7.224 6.870 -5.301 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.249 5.569 -5.309 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.990 6.096 -3.658 1.00 0.00 H new ATOM 0 HG SER A 22 8.865 4.068 -3.066 1.00 0.00 H new ATOM 286 N LYS A 23 7.203 4.692 -6.911 1.00 0.00 N ATOM 287 CA LYS A 23 6.712 3.759 -7.918 1.00 0.00 C ATOM 288 C LYS A 23 7.219 2.347 -7.645 1.00 0.00 C ATOM 289 O LYS A 23 6.438 1.397 -7.588 1.00 0.00 O ATOM 290 CB LYS A 23 7.149 4.208 -9.315 1.00 0.00 C ATOM 291 CG LYS A 23 6.533 3.391 -10.437 1.00 0.00 C ATOM 292 CD LYS A 23 7.437 3.350 -11.658 1.00 0.00 C ATOM 293 CE LYS A 23 7.353 4.642 -12.456 1.00 0.00 C ATOM 294 NZ LYS A 23 7.934 4.490 -13.819 1.00 0.00 N ATOM 0 H LYS A 23 8.075 5.159 -7.159 1.00 0.00 H new ATOM 0 HA LYS A 23 5.623 3.751 -7.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.881 5.256 -9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.235 4.145 -9.385 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.345 2.376 -10.088 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.568 3.817 -10.712 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.467 3.181 -11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.155 2.510 -12.293 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.311 4.951 -12.538 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.880 5.433 -11.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.858 5.392 -14.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.935 4.219 -13.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.415 3.753 -14.337 1.00 0.00 H new ATOM 308 N SER A 24 8.531 2.216 -7.477 1.00 0.00 N ATOM 309 CA SER A 24 9.142 0.918 -7.212 1.00 0.00 C ATOM 310 C SER A 24 8.327 0.132 -6.190 1.00 0.00 C ATOM 311 O SER A 24 8.058 -1.055 -6.374 1.00 0.00 O ATOM 312 CB SER A 24 10.575 1.099 -6.708 1.00 0.00 C ATOM 313 OG SER A 24 11.096 -0.118 -6.204 1.00 0.00 O ATOM 0 H SER A 24 9.191 2.992 -7.520 1.00 0.00 H new ATOM 0 HA SER A 24 9.161 0.356 -8.146 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.206 1.460 -7.520 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.596 1.858 -5.926 1.00 0.00 H new ATOM 0 HG SER A 24 12.013 0.024 -5.890 1.00 0.00 H new ATOM 319 N TYR A 25 7.936 0.804 -5.112 1.00 0.00 N ATOM 320 CA TYR A 25 7.154 0.169 -4.058 1.00 0.00 C ATOM 321 C TYR A 25 5.905 -0.494 -4.631 1.00 0.00 C ATOM 322 O TYR A 25 5.615 -1.656 -4.340 1.00 0.00 O ATOM 323 CB TYR A 25 6.757 1.198 -2.998 1.00 0.00 C ATOM 324 CG TYR A 25 7.767 1.337 -1.881 1.00 0.00 C ATOM 325 CD1 TYR A 25 9.037 1.845 -2.126 1.00 0.00 C ATOM 326 CD2 TYR A 25 7.451 0.960 -0.582 1.00 0.00 C ATOM 327 CE1 TYR A 25 9.963 1.973 -1.109 1.00 0.00 C ATOM 328 CE2 TYR A 25 8.370 1.085 0.442 1.00 0.00 C ATOM 329 CZ TYR A 25 9.625 1.592 0.173 1.00 0.00 C ATOM 330 OH TYR A 25 10.544 1.719 1.190 1.00 0.00 O ATOM 0 H TYR A 25 8.148 1.788 -4.946 1.00 0.00 H new ATOM 0 HA TYR A 25 7.772 -0.600 -3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.622 2.168 -3.477 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.794 0.916 -2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.305 2.145 -3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.470 0.562 -0.369 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.946 2.369 -1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.108 0.788 1.447 1.00 0.00 H new ATOM 0 HH TYR A 25 10.147 1.407 2.030 1.00 0.00 H new ATOM 340 N LEU A 26 5.169 0.251 -5.448 1.00 0.00 N ATOM 341 CA LEU A 26 3.951 -0.263 -6.064 1.00 0.00 C ATOM 342 C LEU A 26 4.204 -1.611 -6.730 1.00 0.00 C ATOM 343 O LEU A 26 3.536 -2.600 -6.426 1.00 0.00 O ATOM 344 CB LEU A 26 3.417 0.735 -7.094 1.00 0.00 C ATOM 345 CG LEU A 26 2.318 0.216 -8.023 1.00 0.00 C ATOM 346 CD1 LEU A 26 1.083 -0.171 -7.225 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.971 1.262 -9.073 1.00 0.00 C ATOM 0 H LEU A 26 5.395 1.213 -5.699 1.00 0.00 H new ATOM 0 HA LEU A 26 3.207 -0.400 -5.279 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.034 1.606 -6.562 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.252 1.077 -7.706 1.00 0.00 H new ATOM 0 HG LEU A 26 2.689 -0.673 -8.533 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.312 -0.538 -7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.341 -0.954 -6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.709 0.701 -6.688 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.188 0.877 -9.726 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.620 2.169 -8.581 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.857 1.491 -9.666 1.00 0.00 H new ATOM 359 N ILE A 27 5.174 -1.645 -7.637 1.00 0.00 N ATOM 360 CA ILE A 27 5.518 -2.873 -8.343 1.00 0.00 C ATOM 361 C ILE A 27 5.767 -4.017 -7.366 1.00 0.00 C ATOM 362 O ILE A 27 5.260 -5.124 -7.549 1.00 0.00 O ATOM 363 CB ILE A 27 6.767 -2.685 -9.224 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.540 -1.559 -10.235 1.00 0.00 C ATOM 365 CG2 ILE A 27 7.111 -3.983 -9.939 1.00 0.00 C ATOM 366 CD1 ILE A 27 6.931 -0.193 -9.715 1.00 0.00 C ATOM 0 H ILE A 27 5.736 -0.836 -7.901 1.00 0.00 H new ATOM 0 HA ILE A 27 4.668 -3.120 -8.979 1.00 0.00 H new ATOM 0 HB ILE A 27 7.606 -2.411 -8.585 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.111 -1.772 -11.139 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.488 -1.543 -10.519 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.996 -3.834 -10.558 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.310 -4.762 -9.203 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.274 -4.284 -10.569 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.743 0.556 -10.484 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.342 0.041 -8.828 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.990 -0.191 -9.457 1.00 0.00 H new ATOM 378 N ILE A 28 6.549 -3.741 -6.327 1.00 0.00 N ATOM 379 CA ILE A 28 6.862 -4.747 -5.319 1.00 0.00 C ATOM 380 C ILE A 28 5.591 -5.337 -4.718 1.00 0.00 C ATOM 381 O ILE A 28 5.624 -6.389 -4.079 1.00 0.00 O ATOM 382 CB ILE A 28 7.727 -4.160 -4.188 1.00 0.00 C ATOM 383 CG1 ILE A 28 9.044 -3.621 -4.752 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.992 -5.213 -3.123 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.808 -2.754 -3.776 1.00 0.00 C ATOM 0 H ILE A 28 6.977 -2.830 -6.161 1.00 0.00 H new ATOM 0 HA ILE A 28 7.422 -5.535 -5.822 1.00 0.00 H new ATOM 0 HB ILE A 28 7.185 -3.334 -3.727 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.673 -4.460 -5.050 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.835 -3.043 -5.653 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.605 -4.783 -2.331 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.045 -5.554 -2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.517 -6.058 -3.569 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.730 -2.407 -4.242 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.197 -1.896 -3.497 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.048 -3.334 -2.885 1.00 0.00 H new ATOM 397 N HIS A 29 4.470 -4.653 -4.928 1.00 0.00 N ATOM 398 CA HIS A 29 3.187 -5.110 -4.408 1.00 0.00 C ATOM 399 C HIS A 29 2.306 -5.648 -5.532 1.00 0.00 C ATOM 400 O HIS A 29 1.544 -6.594 -5.337 1.00 0.00 O ATOM 401 CB HIS A 29 2.470 -3.970 -3.685 1.00 0.00 C ATOM 402 CG HIS A 29 0.989 -4.165 -3.578 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.400 -4.939 -2.601 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.025 -3.680 -4.333 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.912 -4.924 -2.760 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.195 -4.166 -3.805 1.00 0.00 N ATOM 0 H HIS A 29 4.425 -3.781 -5.455 1.00 0.00 H new ATOM 0 HA HIS A 29 3.377 -5.917 -3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.888 -3.867 -2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.668 -3.036 -4.211 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.899 -5.445 -1.869 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.069 -3.031 -5.191 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.630 -5.442 -2.142 1.00 0.00 H new ATOM 414 N MET A 30 2.417 -5.039 -6.707 1.00 0.00 N ATOM 415 CA MET A 30 1.631 -5.458 -7.862 1.00 0.00 C ATOM 416 C MET A 30 2.056 -6.844 -8.335 1.00 0.00 C ATOM 417 O MET A 30 1.264 -7.578 -8.926 1.00 0.00 O ATOM 418 CB MET A 30 1.782 -4.448 -9.002 1.00 0.00 C ATOM 419 CG MET A 30 1.148 -3.099 -8.707 1.00 0.00 C ATOM 420 SD MET A 30 -0.650 -3.134 -8.833 1.00 0.00 S ATOM 421 CE MET A 30 -0.861 -3.718 -10.513 1.00 0.00 C ATOM 0 H MET A 30 3.043 -4.254 -6.885 1.00 0.00 H new ATOM 0 HA MET A 30 0.584 -5.502 -7.561 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.842 -4.304 -9.211 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.333 -4.862 -9.905 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.432 -2.780 -7.704 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.543 -2.357 -9.401 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.841 -3.417 -10.883 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.086 -3.288 -11.148 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.784 -4.805 -10.533 1.00 0.00 H new ATOM 431 N ARG A 31 3.311 -7.195 -8.072 1.00 0.00 N ATOM 432 CA ARG A 31 3.841 -8.493 -8.473 1.00 0.00 C ATOM 433 C ARG A 31 2.943 -9.623 -7.978 1.00 0.00 C ATOM 434 O ARG A 31 2.794 -10.649 -8.643 1.00 0.00 O ATOM 435 CB ARG A 31 5.259 -8.678 -7.929 1.00 0.00 C ATOM 436 CG ARG A 31 5.301 -9.073 -6.462 1.00 0.00 C ATOM 437 CD ARG A 31 6.675 -9.591 -6.064 1.00 0.00 C ATOM 438 NE ARG A 31 6.911 -10.947 -6.552 1.00 0.00 N ATOM 439 CZ ARG A 31 7.958 -11.684 -6.197 1.00 0.00 C ATOM 440 NH1 ARG A 31 8.859 -11.199 -5.354 1.00 0.00 N ATOM 441 NH2 ARG A 31 8.104 -12.909 -6.685 1.00 0.00 N ATOM 0 H ARG A 31 3.979 -6.599 -7.583 1.00 0.00 H new ATOM 0 HA ARG A 31 3.870 -8.526 -9.562 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.768 -9.442 -8.517 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.815 -7.750 -8.063 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.042 -8.213 -5.845 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.552 -9.841 -6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.442 -8.925 -6.459 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.768 -9.575 -4.978 1.00 0.00 H new ATOM 0 HE ARG A 31 6.235 -11.350 -7.201 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.749 -10.258 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.662 -11.767 -5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.412 -13.286 -7.333 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.908 -13.474 -6.412 1.00 0.00 H new ATOM 455 N THR A 32 2.347 -9.429 -6.806 1.00 0.00 N ATOM 456 CA THR A 32 1.465 -10.431 -6.221 1.00 0.00 C ATOM 457 C THR A 32 0.078 -10.377 -6.851 1.00 0.00 C ATOM 458 O THR A 32 -0.656 -11.366 -6.845 1.00 0.00 O ATOM 459 CB THR A 32 1.333 -10.244 -4.698 1.00 0.00 C ATOM 460 OG1 THR A 32 0.755 -8.966 -4.410 1.00 0.00 O ATOM 461 CG2 THR A 32 2.690 -10.356 -4.020 1.00 0.00 C ATOM 0 H THR A 32 2.459 -8.586 -6.243 1.00 0.00 H new ATOM 0 HA THR A 32 1.915 -11.403 -6.422 1.00 0.00 H new ATOM 0 HB THR A 32 0.685 -11.031 -4.312 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.331 -8.258 -4.768 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.572 -10.221 -2.945 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.115 -11.340 -4.217 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.357 -9.588 -4.411 1.00 0.00 H new ATOM 469 N HIS A 33 -0.276 -9.217 -7.393 1.00 0.00 N ATOM 470 CA HIS A 33 -1.577 -9.035 -8.028 1.00 0.00 C ATOM 471 C HIS A 33 -1.640 -9.777 -9.359 1.00 0.00 C ATOM 472 O HIS A 33 -2.584 -10.523 -9.623 1.00 0.00 O ATOM 473 CB HIS A 33 -1.858 -7.548 -8.246 1.00 0.00 C ATOM 474 CG HIS A 33 -2.553 -6.894 -7.092 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.622 -7.466 -6.435 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.325 -5.710 -6.476 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.022 -6.662 -5.466 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.251 -5.589 -5.470 1.00 0.00 N ATOM 0 H HIS A 33 0.319 -8.389 -7.406 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.338 -9.448 -7.366 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.916 -7.032 -8.432 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.468 -7.429 -9.141 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.039 -8.369 -6.662 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.557 -4.994 -6.729 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.840 -6.850 -4.786 1.00 0.00 H new