USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 15 CYS SG : rot -139:sc= -0.626 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.218 USER MOD Set 1.3: A 31 HIS :FLIP no HE2:sc= -1.74 F(o=-2.9!,f=-2.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0648 K(o=-0.065,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.853 K(o=-0.85,f=-2!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.365 13.863 -4.741 1.00 0.00 N ATOM 126 CA PRO A 12 -1.180 13.638 -3.304 1.00 0.00 C ATOM 127 C PRO A 12 -1.217 12.158 -2.940 1.00 0.00 C ATOM 128 O PRO A 12 -0.699 11.751 -1.899 1.00 0.00 O ATOM 129 CB PRO A 12 -2.365 14.373 -2.674 1.00 0.00 C ATOM 130 CG PRO A 12 -3.407 14.396 -3.738 1.00 0.00 C ATOM 131 CD PRO A 12 -2.664 14.488 -5.042 1.00 0.00 C ATOM 0 HA PRO A 12 -0.209 13.992 -2.958 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.721 13.858 -1.782 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.088 15.382 -2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.022 13.497 -3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.077 15.246 -3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.187 13.962 -5.840 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.547 15.522 -5.365 1.00 0.00 H new ATOM 139 N TYR A 13 -1.831 11.356 -3.803 1.00 0.00 N ATOM 140 CA TYR A 13 -1.936 9.920 -3.571 1.00 0.00 C ATOM 141 C TYR A 13 -1.351 9.135 -4.740 1.00 0.00 C ATOM 142 O TYR A 13 -1.157 9.673 -5.829 1.00 0.00 O ATOM 143 CB TYR A 13 -3.398 9.524 -3.356 1.00 0.00 C ATOM 144 CG TYR A 13 -4.072 10.279 -2.233 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.927 9.875 -0.912 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.854 11.398 -2.494 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.541 10.562 0.117 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.471 12.092 -1.471 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.312 11.670 -0.167 1.00 0.00 C ATOM 150 OH TYR A 13 -5.925 12.358 0.855 1.00 0.00 O ATOM 0 H TYR A 13 -2.264 11.676 -4.670 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.365 9.679 -2.674 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.951 9.694 -4.280 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.449 8.456 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.324 9.008 -0.685 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.981 11.731 -3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.418 10.233 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.075 12.960 -1.691 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.429 13.113 0.485 1.00 0.00 H new ATOM 160 N GLY A 14 -1.072 7.856 -4.505 1.00 0.00 N ATOM 161 CA GLY A 14 -0.512 7.015 -5.546 1.00 0.00 C ATOM 162 C GLY A 14 -0.649 5.538 -5.236 1.00 0.00 C ATOM 163 O GLY A 14 -0.980 5.161 -4.111 1.00 0.00 O ATOM 0 H GLY A 14 -1.224 7.388 -3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.010 7.232 -6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.542 7.259 -5.678 1.00 0.00 H new ATOM 167 N CYS A 15 -0.396 4.699 -6.234 1.00 0.00 N ATOM 168 CA CYS A 15 -0.495 3.254 -6.064 1.00 0.00 C ATOM 169 C CYS A 15 0.890 2.619 -5.988 1.00 0.00 C ATOM 170 O CYS A 15 1.639 2.619 -6.966 1.00 0.00 O ATOM 171 CB CYS A 15 -1.289 2.637 -7.217 1.00 0.00 C ATOM 172 SG CYS A 15 -1.702 0.879 -6.977 1.00 0.00 S ATOM 0 H CYS A 15 -0.120 4.995 -7.170 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.017 3.058 -5.127 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.212 3.201 -7.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.714 2.742 -8.137 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.555 0.242 -8.100 1.00 0.00 H new ATOM 177 N SER A 16 1.225 2.079 -4.821 1.00 0.00 N ATOM 178 CA SER A 16 2.521 1.444 -4.616 1.00 0.00 C ATOM 179 C SER A 16 2.498 -0.005 -5.092 1.00 0.00 C ATOM 180 O SER A 16 3.163 -0.868 -4.521 1.00 0.00 O ATOM 181 CB SER A 16 2.913 1.500 -3.138 1.00 0.00 C ATOM 182 OG SER A 16 2.170 0.563 -2.378 1.00 0.00 O ATOM 0 H SER A 16 0.616 2.069 -4.003 1.00 0.00 H new ATOM 0 HA SER A 16 3.261 1.989 -5.202 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.978 1.295 -3.033 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.742 2.504 -2.751 1.00 0.00 H new ATOM 0 HG SER A 16 2.440 0.617 -1.437 1.00 0.00 H new ATOM 188 N GLN A 17 1.726 -0.263 -6.143 1.00 0.00 N ATOM 189 CA GLN A 17 1.614 -1.608 -6.696 1.00 0.00 C ATOM 190 C GLN A 17 1.848 -1.597 -8.203 1.00 0.00 C ATOM 191 O GLN A 17 2.345 -2.570 -8.772 1.00 0.00 O ATOM 192 CB GLN A 17 0.237 -2.197 -6.386 1.00 0.00 C ATOM 193 CG GLN A 17 0.105 -2.720 -4.965 1.00 0.00 C ATOM 194 CD GLN A 17 0.514 -4.175 -4.838 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.063 -4.761 -5.772 1.00 0.00 O ATOM 196 NE2 GLN A 17 0.247 -4.766 -3.680 1.00 0.00 N ATOM 0 H GLN A 17 1.169 0.441 -6.628 1.00 0.00 H new ATOM 0 HA GLN A 17 2.380 -2.230 -6.232 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.522 -1.433 -6.555 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.033 -3.009 -7.084 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.721 -2.114 -4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.928 -2.607 -4.635 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.209 -4.242 -2.933 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.498 -5.744 -3.537 1.00 0.00 H new ATOM 205 N CYS A 18 1.486 -0.492 -8.846 1.00 0.00 N ATOM 206 CA CYS A 18 1.655 -0.354 -10.287 1.00 0.00 C ATOM 207 C CYS A 18 1.761 1.116 -10.684 1.00 0.00 C ATOM 208 O CYS A 18 1.645 2.006 -9.843 1.00 0.00 O ATOM 209 CB CYS A 18 0.486 -1.010 -11.024 1.00 0.00 C ATOM 210 SG CYS A 18 -1.153 -0.553 -10.374 1.00 0.00 S ATOM 0 H CYS A 18 1.073 0.322 -8.391 1.00 0.00 H new ATOM 0 HA CYS A 18 2.581 -0.856 -10.569 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.536 -0.737 -12.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.598 -2.093 -10.969 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.076 -1.156 -11.063 1.00 0.00 H new ATOM 215 N ALA A 19 1.981 1.360 -11.972 1.00 0.00 N ATOM 216 CA ALA A 19 2.100 2.721 -12.482 1.00 0.00 C ATOM 217 C ALA A 19 0.734 3.392 -12.578 1.00 0.00 C ATOM 218 O ALA A 19 0.164 3.511 -13.663 1.00 0.00 O ATOM 219 CB ALA A 19 2.786 2.718 -13.840 1.00 0.00 C ATOM 0 H ALA A 19 2.080 0.633 -12.681 1.00 0.00 H new ATOM 0 HA ALA A 19 2.708 3.293 -11.782 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.868 3.741 -14.208 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.782 2.286 -13.743 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.200 2.125 -14.542 1.00 0.00 H new ATOM 225 N LYS A 20 0.213 3.829 -11.437 1.00 0.00 N ATOM 226 CA LYS A 20 -1.086 4.489 -11.392 1.00 0.00 C ATOM 227 C LYS A 20 -1.128 5.534 -10.281 1.00 0.00 C ATOM 228 O LYS A 20 -0.459 5.393 -9.256 1.00 0.00 O ATOM 229 CB LYS A 20 -2.198 3.459 -11.179 1.00 0.00 C ATOM 230 CG LYS A 20 -2.542 2.669 -12.430 1.00 0.00 C ATOM 231 CD LYS A 20 -3.960 2.126 -12.373 1.00 0.00 C ATOM 232 CE LYS A 20 -4.533 1.917 -13.767 1.00 0.00 C ATOM 233 NZ LYS A 20 -6.020 1.986 -13.771 1.00 0.00 N ATOM 0 H LYS A 20 0.671 3.738 -10.530 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.242 4.992 -12.346 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.895 2.766 -10.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.093 3.971 -10.825 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.431 3.307 -13.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.839 1.844 -12.545 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.967 1.181 -11.830 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.594 2.818 -11.818 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.132 2.674 -14.442 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.213 0.948 -14.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.372 1.839 -14.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.403 1.248 -13.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.325 2.920 -13.430 1.00 0.00 H new ATOM 247 N THR A 21 -1.918 6.583 -10.490 1.00 0.00 N ATOM 248 CA THR A 21 -2.046 7.650 -9.506 1.00 0.00 C ATOM 249 C THR A 21 -3.497 8.096 -9.365 1.00 0.00 C ATOM 250 O THR A 21 -4.360 7.693 -10.146 1.00 0.00 O ATOM 251 CB THR A 21 -1.182 8.868 -9.883 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.525 9.325 -11.196 1.00 0.00 O ATOM 253 CG2 THR A 21 0.298 8.518 -9.833 1.00 0.00 C ATOM 0 H THR A 21 -2.478 6.716 -11.332 1.00 0.00 H new ATOM 0 HA THR A 21 -1.698 7.247 -8.555 1.00 0.00 H new ATOM 0 HB THR A 21 -1.376 9.661 -9.161 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.972 10.101 -11.427 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.888 9.394 -10.103 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.563 8.199 -8.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.505 7.710 -10.535 1.00 0.00 H new ATOM 261 N PHE A 22 -3.761 8.929 -8.363 1.00 0.00 N ATOM 262 CA PHE A 22 -5.109 9.429 -8.119 1.00 0.00 C ATOM 263 C PHE A 22 -5.068 10.772 -7.396 1.00 0.00 C ATOM 264 O PHE A 22 -4.062 11.127 -6.781 1.00 0.00 O ATOM 265 CB PHE A 22 -5.910 8.417 -7.297 1.00 0.00 C ATOM 266 CG PHE A 22 -5.772 7.004 -7.787 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.450 6.580 -8.918 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.966 6.099 -7.115 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.326 5.280 -9.371 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.838 4.799 -7.564 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.519 4.388 -8.692 1.00 0.00 C ATOM 0 H PHE A 22 -3.059 9.272 -7.707 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.598 9.571 -9.083 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.585 8.466 -6.258 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.963 8.698 -7.315 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.083 7.273 -9.452 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.432 6.414 -6.230 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.859 4.962 -10.255 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.205 4.104 -7.032 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.421 3.371 -9.043 1.00 0.00 H new ATOM 281 N SER A 23 -6.168 11.513 -7.474 1.00 0.00 N ATOM 282 CA SER A 23 -6.258 12.818 -6.830 1.00 0.00 C ATOM 283 C SER A 23 -6.905 12.702 -5.453 1.00 0.00 C ATOM 284 O SER A 23 -6.438 13.301 -4.483 1.00 0.00 O ATOM 285 CB SER A 23 -7.060 13.786 -7.702 1.00 0.00 C ATOM 286 OG SER A 23 -7.195 15.048 -7.072 1.00 0.00 O ATOM 0 H SER A 23 -7.010 11.232 -7.977 1.00 0.00 H new ATOM 0 HA SER A 23 -5.246 13.204 -6.705 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.565 13.908 -8.665 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.047 13.368 -7.902 1.00 0.00 H new ATOM 0 HG SER A 23 -7.710 15.649 -7.650 1.00 0.00 H new ATOM 292 N LEU A 24 -7.981 11.928 -5.376 1.00 0.00 N ATOM 293 CA LEU A 24 -8.693 11.731 -4.118 1.00 0.00 C ATOM 294 C LEU A 24 -8.209 10.470 -3.409 1.00 0.00 C ATOM 295 O LEU A 24 -7.477 9.664 -3.983 1.00 0.00 O ATOM 296 CB LEU A 24 -10.199 11.642 -4.371 1.00 0.00 C ATOM 297 CG LEU A 24 -10.834 12.841 -5.075 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.300 12.569 -5.376 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.685 14.097 -4.229 1.00 0.00 C ATOM 0 H LEU A 24 -8.380 11.426 -6.169 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.488 12.587 -3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.395 10.751 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.700 11.501 -3.413 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.314 13.000 -6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.735 13.434 -5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.383 11.695 -6.022 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.834 12.383 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.143 14.940 -4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.178 13.949 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.627 14.302 -4.066 1.00 0.00 H new ATOM 311 N LYS A 25 -8.625 10.305 -2.158 1.00 0.00 N ATOM 312 CA LYS A 25 -8.237 9.141 -1.370 1.00 0.00 C ATOM 313 C LYS A 25 -9.166 7.963 -1.647 1.00 0.00 C ATOM 314 O LYS A 25 -8.714 6.829 -1.809 1.00 0.00 O ATOM 315 CB LYS A 25 -8.257 9.479 0.122 1.00 0.00 C ATOM 316 CG LYS A 25 -8.198 8.259 1.024 1.00 0.00 C ATOM 317 CD LYS A 25 -7.889 8.642 2.461 1.00 0.00 C ATOM 318 CE LYS A 25 -7.471 7.432 3.283 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.031 7.817 4.653 1.00 0.00 N ATOM 0 H LYS A 25 -9.231 10.963 -1.668 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.224 8.859 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.413 10.130 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.163 10.042 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.150 7.730 0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.436 7.571 0.658 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.093 9.387 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.767 9.104 2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.306 6.734 3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.660 6.910 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.754 6.965 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.218 8.463 4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.812 8.292 5.148 1.00 0.00 H new ATOM 333 N SER A 26 -10.465 8.239 -1.702 1.00 0.00 N ATOM 334 CA SER A 26 -11.457 7.201 -1.958 1.00 0.00 C ATOM 335 C SER A 26 -11.109 6.416 -3.218 1.00 0.00 C ATOM 336 O SER A 26 -11.218 5.190 -3.248 1.00 0.00 O ATOM 337 CB SER A 26 -12.849 7.820 -2.097 1.00 0.00 C ATOM 338 OG SER A 26 -13.861 6.848 -1.902 1.00 0.00 O ATOM 0 H SER A 26 -10.855 9.173 -1.573 1.00 0.00 H new ATOM 0 HA SER A 26 -11.455 6.514 -1.111 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.967 8.624 -1.370 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.955 8.266 -3.086 1.00 0.00 H new ATOM 0 HG SER A 26 -14.741 7.269 -1.994 1.00 0.00 H new ATOM 344 N GLN A 27 -10.690 7.131 -4.257 1.00 0.00 N ATOM 345 CA GLN A 27 -10.327 6.502 -5.521 1.00 0.00 C ATOM 346 C GLN A 27 -9.262 5.430 -5.309 1.00 0.00 C ATOM 347 O GLN A 27 -9.388 4.308 -5.802 1.00 0.00 O ATOM 348 CB GLN A 27 -9.820 7.552 -6.511 1.00 0.00 C ATOM 349 CG GLN A 27 -10.879 8.563 -6.920 1.00 0.00 C ATOM 350 CD GLN A 27 -12.196 7.911 -7.291 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.227 6.782 -7.780 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.294 8.621 -7.060 1.00 0.00 N ATOM 0 H GLN A 27 -10.594 8.146 -4.248 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.219 6.027 -5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.977 8.081 -6.067 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.447 7.048 -7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.043 9.263 -6.101 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.514 9.143 -7.767 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.222 9.553 -6.653 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.209 8.234 -7.290 1.00 0.00 H new ATOM 361 N LEU A 28 -8.214 5.782 -4.573 1.00 0.00 N ATOM 362 CA LEU A 28 -7.126 4.851 -4.296 1.00 0.00 C ATOM 363 C LEU A 28 -7.635 3.629 -3.537 1.00 0.00 C ATOM 364 O LEU A 28 -7.278 2.495 -3.857 1.00 0.00 O ATOM 365 CB LEU A 28 -6.027 5.544 -3.489 1.00 0.00 C ATOM 366 CG LEU A 28 -4.948 4.634 -2.903 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.113 4.013 -4.012 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.064 5.408 -1.937 1.00 0.00 C ATOM 0 H LEU A 28 -8.095 6.706 -4.157 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.714 4.519 -5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.543 6.281 -4.130 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.495 6.092 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.437 3.831 -2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.350 3.368 -3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.756 3.423 -4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.633 4.802 -4.592 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.302 4.744 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.583 6.232 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.673 5.803 -1.124 1.00 0.00 H new ATOM 380 N ILE A 29 -8.473 3.869 -2.534 1.00 0.00 N ATOM 381 CA ILE A 29 -9.034 2.788 -1.733 1.00 0.00 C ATOM 382 C ILE A 29 -9.718 1.748 -2.614 1.00 0.00 C ATOM 383 O ILE A 29 -9.509 0.546 -2.451 1.00 0.00 O ATOM 384 CB ILE A 29 -10.048 3.319 -0.703 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.352 4.238 0.303 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.730 2.162 0.013 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.306 4.918 1.260 1.00 0.00 C ATOM 0 H ILE A 29 -8.778 4.802 -2.257 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.202 2.322 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.809 3.896 -1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.629 3.656 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.791 4.999 -0.240 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.444 2.553 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.254 1.542 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.981 1.561 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.744 5.554 1.944 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.013 5.527 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.849 4.164 1.829 1.00 0.00 H new ATOM 399 N VAL A 30 -10.535 2.220 -3.550 1.00 0.00 N ATOM 400 CA VAL A 30 -11.249 1.332 -4.460 1.00 0.00 C ATOM 401 C VAL A 30 -10.280 0.578 -5.365 1.00 0.00 C ATOM 402 O VAL A 30 -10.320 -0.650 -5.449 1.00 0.00 O ATOM 403 CB VAL A 30 -12.250 2.110 -5.335 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.947 1.175 -6.310 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.263 2.839 -4.464 1.00 0.00 C ATOM 0 H VAL A 30 -10.719 3.212 -3.698 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.795 0.619 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.700 2.853 -5.913 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.650 1.743 -6.919 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.206 0.704 -6.955 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.486 0.407 -5.755 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.963 3.384 -5.098 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.809 2.116 -3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.744 3.540 -3.811 1.00 0.00 H new ATOM 415 N HIS A 31 -9.409 1.322 -6.040 1.00 0.00 N ATOM 416 CA HIS A 31 -8.428 0.723 -6.938 1.00 0.00 C ATOM 417 C HIS A 31 -7.651 -0.385 -6.234 1.00 0.00 C ATOM 418 O HIS A 31 -7.598 -1.518 -6.712 1.00 0.00 O ATOM 419 CB HIS A 31 -7.462 1.789 -7.455 1.00 0.00 C ATOM 420 CG HIS A 31 -6.355 1.236 -8.299 1.00 0.00 C ATOM 421 ND1 HIS A 31 -5.032 1.102 -8.046 1.00 0.00 N flip ATOM 422 CD2 HIS A 31 -6.553 0.742 -9.571 1.00 0.00 C flip ATOM 423 CE1 HIS A 31 -4.460 0.534 -9.159 1.00 0.00 C flip ATOM 424 NE2 HIS A 31 -5.400 0.326 -10.064 1.00 0.00 N flip ATOM 0 H HIS A 31 -9.363 2.339 -5.982 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.963 0.287 -7.782 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.020 2.522 -8.037 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.030 2.319 -6.606 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.550 1.372 -7.189 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.502 0.701 -10.084 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.413 0.296 -9.275 1.00 0.00 H new ATOM 432 N GLN A 32 -7.051 -0.050 -5.096 1.00 0.00 N ATOM 433 CA GLN A 32 -6.277 -1.017 -4.328 1.00 0.00 C ATOM 434 C GLN A 32 -6.963 -2.379 -4.317 1.00 0.00 C ATOM 435 O GLN A 32 -6.315 -3.413 -4.477 1.00 0.00 O ATOM 436 CB GLN A 32 -6.079 -0.521 -2.894 1.00 0.00 C ATOM 437 CG GLN A 32 -4.904 0.430 -2.736 1.00 0.00 C ATOM 438 CD GLN A 32 -4.352 0.446 -1.325 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.999 0.932 -0.397 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.148 -0.088 -1.154 1.00 0.00 N ATOM 0 H GLN A 32 -7.086 0.883 -4.686 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.303 -1.125 -4.805 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.988 -0.020 -2.563 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.932 -1.379 -2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.113 0.142 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.217 1.437 -3.011 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.646 -0.480 -1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.725 -0.106 -0.226 1.00 0.00 H new ATOM 449 N ARG A 33 -8.279 -2.372 -4.127 1.00 0.00 N ATOM 450 CA ARG A 33 -9.053 -3.607 -4.093 1.00 0.00 C ATOM 451 C ARG A 33 -8.872 -4.396 -5.387 1.00 0.00 C ATOM 452 O ARG A 33 -8.637 -5.604 -5.360 1.00 0.00 O ATOM 453 CB ARG A 33 -10.535 -3.298 -3.874 1.00 0.00 C ATOM 454 CG ARG A 33 -10.828 -2.638 -2.537 1.00 0.00 C ATOM 455 CD ARG A 33 -12.284 -2.815 -2.135 1.00 0.00 C ATOM 456 NE ARG A 33 -12.559 -2.258 -0.814 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.768 -1.881 -0.412 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.808 -2.001 -1.225 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.938 -1.383 0.806 1.00 0.00 N ATOM 0 H ARG A 33 -8.831 -1.525 -3.994 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.689 -4.213 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.884 -2.647 -4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.105 -4.224 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.183 -3.066 -1.770 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.592 -1.575 -2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.925 -2.332 -2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.535 -3.876 -2.141 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.780 -2.152 -0.164 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.681 -2.384 -2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.735 -1.711 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.140 -1.289 1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.866 -1.094 1.114 1.00 0.00 H new