USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 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 161:sc= 0.225 USER MOD Set 1.2: A 18 CYS SG : rot -31:sc= -0.305 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.0579 K(o=-0.14,f=-0.76) 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 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0216 (180deg=-0.218) 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= -0.276 X(o=-0.28,f=-0.28) USER MOD Single : A 32 GLN : amide:sc= -0.693 K(o=-0.69,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.824 13.451 -4.908 1.00 0.00 N ATOM 126 CA PRO A 12 -1.019 13.016 -3.763 1.00 0.00 C ATOM 127 C PRO A 12 -1.300 11.568 -3.373 1.00 0.00 C ATOM 128 O PRO A 12 -0.665 11.025 -2.469 1.00 0.00 O ATOM 129 CB PRO A 12 -1.454 13.965 -2.643 1.00 0.00 C ATOM 130 CG PRO A 12 -2.829 14.393 -3.022 1.00 0.00 C ATOM 131 CD PRO A 12 -2.851 14.434 -4.525 1.00 0.00 C ATOM 0 HA PRO A 12 0.049 13.050 -3.979 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.448 13.464 -1.675 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.781 14.819 -2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.574 13.695 -2.640 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.063 15.371 -2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.831 14.166 -4.920 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.616 15.429 -4.903 1.00 0.00 H new ATOM 139 N TYR A 13 -2.253 10.950 -4.061 1.00 0.00 N ATOM 140 CA TYR A 13 -2.618 9.566 -3.785 1.00 0.00 C ATOM 141 C TYR A 13 -2.232 8.658 -4.949 1.00 0.00 C ATOM 142 O TYR A 13 -2.863 8.681 -6.005 1.00 0.00 O ATOM 143 CB TYR A 13 -4.120 9.457 -3.516 1.00 0.00 C ATOM 144 CG TYR A 13 -4.631 10.468 -2.514 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.627 10.190 -1.153 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.116 11.702 -2.930 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.094 11.111 -0.235 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.583 12.630 -2.019 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.570 12.330 -0.673 1.00 0.00 C ATOM 150 OH TYR A 13 -6.034 13.250 0.239 1.00 0.00 O ATOM 0 H TYR A 13 -2.787 11.385 -4.814 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.072 9.243 -2.899 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.659 9.584 -4.455 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.344 8.454 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.253 9.238 -0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.128 11.940 -3.983 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.087 10.878 0.820 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.956 13.585 -2.359 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.332 14.056 -0.232 1.00 0.00 H new ATOM 160 N GLY A 14 -1.189 7.858 -4.746 1.00 0.00 N ATOM 161 CA GLY A 14 -0.736 6.953 -5.785 1.00 0.00 C ATOM 162 C GLY A 14 -0.711 5.508 -5.326 1.00 0.00 C ATOM 163 O GLY A 14 -0.907 5.221 -4.145 1.00 0.00 O ATOM 0 H GLY A 14 -0.650 7.821 -3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.390 7.044 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.263 7.246 -6.107 1.00 0.00 H new ATOM 167 N CYS A 15 -0.471 4.596 -6.262 1.00 0.00 N ATOM 168 CA CYS A 15 -0.423 3.173 -5.948 1.00 0.00 C ATOM 169 C CYS A 15 1.006 2.644 -6.035 1.00 0.00 C ATOM 170 O CYS A 15 1.791 3.083 -6.875 1.00 0.00 O ATOM 171 CB CYS A 15 -1.327 2.388 -6.902 1.00 0.00 C ATOM 172 SG CYS A 15 -1.714 0.700 -6.339 1.00 0.00 S ATOM 0 H CYS A 15 -0.307 4.817 -7.244 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.780 3.040 -4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.259 2.937 -7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.846 2.332 -7.878 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.773 0.268 -6.958 1.00 0.00 H new ATOM 177 N SER A 16 1.335 1.699 -5.160 1.00 0.00 N ATOM 178 CA SER A 16 2.670 1.113 -5.134 1.00 0.00 C ATOM 179 C SER A 16 2.736 -0.127 -6.021 1.00 0.00 C ATOM 180 O SER A 16 3.627 -0.256 -6.859 1.00 0.00 O ATOM 181 CB SER A 16 3.064 0.751 -3.701 1.00 0.00 C ATOM 182 OG SER A 16 4.468 0.828 -3.523 1.00 0.00 O ATOM 0 H SER A 16 0.696 1.323 -4.460 1.00 0.00 H new ATOM 0 HA SER A 16 3.372 1.852 -5.520 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.568 1.425 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.720 -0.257 -3.469 1.00 0.00 H new ATOM 0 HG SER A 16 4.694 0.594 -2.599 1.00 0.00 H new ATOM 188 N GLN A 17 1.785 -1.035 -5.828 1.00 0.00 N ATOM 189 CA GLN A 17 1.735 -2.266 -6.609 1.00 0.00 C ATOM 190 C GLN A 17 1.959 -1.980 -8.090 1.00 0.00 C ATOM 191 O GLN A 17 2.677 -2.711 -8.773 1.00 0.00 O ATOM 192 CB GLN A 17 0.390 -2.967 -6.410 1.00 0.00 C ATOM 193 CG GLN A 17 0.146 -3.420 -4.980 1.00 0.00 C ATOM 194 CD GLN A 17 -1.241 -3.999 -4.780 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.515 -5.134 -5.172 1.00 0.00 O ATOM 196 NE2 GLN A 17 -2.125 -3.222 -4.166 1.00 0.00 N ATOM 0 H GLN A 17 1.039 -0.942 -5.138 1.00 0.00 H new ATOM 0 HA GLN A 17 2.533 -2.921 -6.260 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.411 -2.291 -6.710 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.340 -3.833 -7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.891 -4.168 -4.708 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.283 -2.574 -4.306 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.856 -2.288 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.074 -3.559 -4.003 1.00 0.00 H new ATOM 205 N CYS A 18 1.339 -0.912 -8.582 1.00 0.00 N ATOM 206 CA CYS A 18 1.469 -0.529 -9.982 1.00 0.00 C ATOM 207 C CYS A 18 1.773 0.961 -10.113 1.00 0.00 C ATOM 208 O CYS A 18 1.868 1.675 -9.115 1.00 0.00 O ATOM 209 CB CYS A 18 0.187 -0.868 -10.746 1.00 0.00 C ATOM 210 SG CYS A 18 -1.311 -0.084 -10.070 1.00 0.00 S ATOM 0 H CYS A 18 0.741 -0.296 -8.031 1.00 0.00 H new ATOM 0 HA CYS A 18 2.299 -1.090 -10.411 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.305 -0.564 -11.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.051 -1.949 -10.744 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.181 0.063 -8.785 1.00 0.00 H new ATOM 215 N ALA A 19 1.924 1.422 -11.350 1.00 0.00 N ATOM 216 CA ALA A 19 2.215 2.826 -11.612 1.00 0.00 C ATOM 217 C ALA A 19 0.944 3.595 -11.958 1.00 0.00 C ATOM 218 O ALA A 19 0.539 3.654 -13.119 1.00 0.00 O ATOM 219 CB ALA A 19 3.234 2.954 -12.734 1.00 0.00 C ATOM 0 H ALA A 19 1.850 0.843 -12.187 1.00 0.00 H new ATOM 0 HA ALA A 19 2.635 3.260 -10.704 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.441 4.008 -12.919 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.156 2.447 -12.448 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.836 2.498 -13.641 1.00 0.00 H new ATOM 225 N LYS A 20 0.318 4.181 -10.944 1.00 0.00 N ATOM 226 CA LYS A 20 -0.907 4.947 -11.140 1.00 0.00 C ATOM 227 C LYS A 20 -1.023 6.063 -10.107 1.00 0.00 C ATOM 228 O LYS A 20 -0.389 6.016 -9.052 1.00 0.00 O ATOM 229 CB LYS A 20 -2.128 4.028 -11.052 1.00 0.00 C ATOM 230 CG LYS A 20 -2.131 2.919 -12.091 1.00 0.00 C ATOM 231 CD LYS A 20 -3.539 2.425 -12.375 1.00 0.00 C ATOM 232 CE LYS A 20 -3.587 1.569 -13.631 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.378 2.379 -14.863 1.00 0.00 N ATOM 0 H LYS A 20 0.639 4.140 -9.977 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.869 5.397 -12.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.166 3.583 -10.058 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.032 4.626 -11.169 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.679 3.283 -13.014 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.517 2.089 -11.741 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.901 1.846 -11.525 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.209 3.277 -12.489 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.823 0.794 -13.572 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.550 1.062 -13.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.681 1.832 -15.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.937 3.254 -14.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.370 2.618 -14.955 1.00 0.00 H new ATOM 247 N THR A 21 -1.837 7.068 -10.416 1.00 0.00 N ATOM 248 CA THR A 21 -2.036 8.195 -9.514 1.00 0.00 C ATOM 249 C THR A 21 -3.516 8.535 -9.377 1.00 0.00 C ATOM 250 O THR A 21 -4.324 8.195 -10.241 1.00 0.00 O ATOM 251 CB THR A 21 -1.277 9.444 -10.001 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.532 9.660 -11.394 1.00 0.00 O ATOM 253 CG2 THR A 21 0.219 9.292 -9.772 1.00 0.00 C ATOM 0 H THR A 21 -2.369 7.124 -11.284 1.00 0.00 H new ATOM 0 HA THR A 21 -1.643 7.896 -8.542 1.00 0.00 H new ATOM 0 HB THR A 21 -1.630 10.302 -9.430 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.047 10.457 -11.696 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.734 10.186 -10.124 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.412 9.157 -8.708 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.585 8.424 -10.320 1.00 0.00 H new ATOM 261 N PHE A 22 -3.864 9.209 -8.286 1.00 0.00 N ATOM 262 CA PHE A 22 -5.248 9.595 -8.035 1.00 0.00 C ATOM 263 C PHE A 22 -5.315 10.904 -7.255 1.00 0.00 C ATOM 264 O PHE A 22 -4.434 11.205 -6.449 1.00 0.00 O ATOM 265 CB PHE A 22 -5.976 8.491 -7.265 1.00 0.00 C ATOM 266 CG PHE A 22 -5.858 7.137 -7.902 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.714 6.760 -8.924 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.890 6.240 -7.480 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.608 5.514 -9.513 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.778 4.993 -8.065 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.639 4.629 -9.082 1.00 0.00 C ATOM 0 H PHE A 22 -3.207 9.499 -7.562 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.738 9.741 -8.997 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.577 8.443 -6.252 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.031 8.753 -7.181 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.473 7.448 -9.265 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.215 6.519 -6.684 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.282 5.233 -10.309 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.018 4.304 -7.727 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.555 3.654 -9.539 1.00 0.00 H new ATOM 281 N SER A 23 -6.365 11.680 -7.502 1.00 0.00 N ATOM 282 CA SER A 23 -6.546 12.960 -6.826 1.00 0.00 C ATOM 283 C SER A 23 -7.198 12.767 -5.461 1.00 0.00 C ATOM 284 O SER A 23 -6.756 13.335 -4.462 1.00 0.00 O ATOM 285 CB SER A 23 -7.398 13.898 -7.684 1.00 0.00 C ATOM 286 OG SER A 23 -7.060 15.253 -7.448 1.00 0.00 O ATOM 0 H SER A 23 -7.104 11.445 -8.165 1.00 0.00 H new ATOM 0 HA SER A 23 -5.563 13.407 -6.679 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.254 13.662 -8.738 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.454 13.740 -7.463 1.00 0.00 H new ATOM 0 HG SER A 23 -7.617 15.832 -8.009 1.00 0.00 H new ATOM 292 N LEU A 24 -8.253 11.961 -5.426 1.00 0.00 N ATOM 293 CA LEU A 24 -8.969 11.691 -4.184 1.00 0.00 C ATOM 294 C LEU A 24 -8.525 10.364 -3.577 1.00 0.00 C ATOM 295 O LEU A 24 -8.265 9.397 -4.293 1.00 0.00 O ATOM 296 CB LEU A 24 -10.478 11.670 -4.435 1.00 0.00 C ATOM 297 CG LEU A 24 -11.100 12.988 -4.896 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.413 12.735 -5.619 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.312 13.920 -3.711 1.00 0.00 C ATOM 0 H LEU A 24 -8.632 11.483 -6.243 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.736 12.489 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.691 10.909 -5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.975 11.359 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.413 13.468 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.841 13.685 -5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.233 12.106 -6.490 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.108 12.233 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.756 14.854 -4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.979 13.447 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.353 14.128 -3.236 1.00 0.00 H new ATOM 311 N LYS A 25 -8.442 10.323 -2.251 1.00 0.00 N ATOM 312 CA LYS A 25 -8.032 9.115 -1.546 1.00 0.00 C ATOM 313 C LYS A 25 -8.968 7.954 -1.868 1.00 0.00 C ATOM 314 O LYS A 25 -8.532 6.907 -2.347 1.00 0.00 O ATOM 315 CB LYS A 25 -8.011 9.363 -0.036 1.00 0.00 C ATOM 316 CG LYS A 25 -7.135 8.386 0.729 1.00 0.00 C ATOM 317 CD LYS A 25 -7.466 8.383 2.212 1.00 0.00 C ATOM 318 CE LYS A 25 -6.924 9.623 2.906 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.477 9.776 4.281 1.00 0.00 N ATOM 0 H LYS A 25 -8.654 11.114 -1.643 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.028 8.853 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.659 10.377 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.029 9.302 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.268 7.383 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.087 8.650 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.547 8.334 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.047 7.491 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.837 9.565 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.169 10.506 2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.083 10.633 4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.513 9.857 4.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.222 8.945 4.852 1.00 0.00 H new ATOM 333 N SER A 26 -10.256 8.147 -1.603 1.00 0.00 N ATOM 334 CA SER A 26 -11.253 7.115 -1.862 1.00 0.00 C ATOM 335 C SER A 26 -10.962 6.397 -3.177 1.00 0.00 C ATOM 336 O SER A 26 -10.973 5.168 -3.240 1.00 0.00 O ATOM 337 CB SER A 26 -12.654 7.728 -1.902 1.00 0.00 C ATOM 338 OG SER A 26 -12.701 8.837 -2.783 1.00 0.00 O ATOM 0 H SER A 26 -10.634 9.009 -1.209 1.00 0.00 H new ATOM 0 HA SER A 26 -11.206 6.387 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.375 6.975 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.945 8.043 -0.900 1.00 0.00 H new ATOM 0 HG SER A 26 -13.607 9.210 -2.792 1.00 0.00 H new ATOM 344 N GLN A 27 -10.703 7.174 -4.223 1.00 0.00 N ATOM 345 CA GLN A 27 -10.410 6.613 -5.537 1.00 0.00 C ATOM 346 C GLN A 27 -9.291 5.580 -5.450 1.00 0.00 C ATOM 347 O GLN A 27 -9.413 4.471 -5.973 1.00 0.00 O ATOM 348 CB GLN A 27 -10.020 7.723 -6.514 1.00 0.00 C ATOM 349 CG GLN A 27 -11.173 8.644 -6.879 1.00 0.00 C ATOM 350 CD GLN A 27 -12.418 7.885 -7.294 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.369 7.023 -8.172 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.543 8.203 -6.664 1.00 0.00 N ATOM 0 H GLN A 27 -10.690 8.193 -4.187 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.310 6.118 -5.902 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.217 8.316 -6.076 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.624 7.272 -7.424 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.408 9.281 -6.026 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.865 9.301 -7.692 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.537 8.924 -5.943 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.413 7.726 -6.902 1.00 0.00 H new ATOM 361 N LEU A 28 -8.201 5.950 -4.787 1.00 0.00 N ATOM 362 CA LEU A 28 -7.059 5.056 -4.632 1.00 0.00 C ATOM 363 C LEU A 28 -7.409 3.877 -3.730 1.00 0.00 C ATOM 364 O LEU A 28 -7.136 2.724 -4.064 1.00 0.00 O ATOM 365 CB LEU A 28 -5.865 5.817 -4.054 1.00 0.00 C ATOM 366 CG LEU A 28 -4.662 4.967 -3.642 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.743 4.731 -4.830 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.904 5.632 -2.502 1.00 0.00 C ATOM 0 H LEU A 28 -8.084 6.863 -4.348 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.795 4.671 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.533 6.547 -4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.204 6.377 -3.183 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.027 4.001 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.893 4.125 -4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.291 4.211 -5.616 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.386 5.688 -5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.051 5.013 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.551 6.612 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.566 5.748 -1.644 1.00 0.00 H new ATOM 380 N ILE A 29 -8.018 4.174 -2.587 1.00 0.00 N ATOM 381 CA ILE A 29 -8.409 3.138 -1.638 1.00 0.00 C ATOM 382 C ILE A 29 -9.186 2.023 -2.331 1.00 0.00 C ATOM 383 O ILE A 29 -8.922 0.840 -2.114 1.00 0.00 O ATOM 384 CB ILE A 29 -9.268 3.714 -0.497 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.495 4.801 0.253 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.696 2.607 0.455 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.351 5.596 1.214 1.00 0.00 C ATOM 0 H ILE A 29 -8.251 5.123 -2.295 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.489 2.731 -1.219 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.164 4.162 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.677 4.339 0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.047 5.482 -0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.302 3.030 1.256 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.280 1.865 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.812 2.132 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.738 6.348 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.154 6.087 0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.778 4.926 1.960 1.00 0.00 H new ATOM 399 N VAL A 30 -10.144 2.409 -3.168 1.00 0.00 N ATOM 400 CA VAL A 30 -10.957 1.442 -3.896 1.00 0.00 C ATOM 401 C VAL A 30 -10.135 0.721 -4.958 1.00 0.00 C ATOM 402 O VAL A 30 -10.113 -0.509 -5.012 1.00 0.00 O ATOM 403 CB VAL A 30 -12.165 2.120 -4.570 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.960 1.110 -5.383 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.048 2.792 -3.529 1.00 0.00 C ATOM 0 H VAL A 30 -10.376 3.384 -3.359 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.317 0.717 -3.166 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.796 2.887 -5.250 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.809 1.608 -5.851 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.321 0.680 -6.154 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.320 0.318 -4.727 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.896 3.266 -4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.410 2.045 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.471 3.547 -2.995 1.00 0.00 H new ATOM 415 N HIS A 31 -9.459 1.494 -5.802 1.00 0.00 N ATOM 416 CA HIS A 31 -8.634 0.929 -6.863 1.00 0.00 C ATOM 417 C HIS A 31 -7.778 -0.217 -6.333 1.00 0.00 C ATOM 418 O HIS A 31 -7.699 -1.280 -6.949 1.00 0.00 O ATOM 419 CB HIS A 31 -7.740 2.009 -7.473 1.00 0.00 C ATOM 420 CG HIS A 31 -6.483 1.471 -8.084 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.467 0.740 -9.253 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.193 1.564 -7.683 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.223 0.404 -9.543 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.430 0.892 -8.606 1.00 0.00 N ATOM 0 H HIS A 31 -9.467 2.514 -5.771 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.296 0.538 -7.635 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.303 2.547 -8.235 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.478 2.732 -6.700 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.288 0.497 -9.807 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.831 2.072 -6.801 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.908 -0.172 -10.401 1.00 0.00 H new ATOM 432 N GLN A 32 -7.139 0.007 -5.190 1.00 0.00 N ATOM 433 CA GLN A 32 -6.288 -1.007 -4.579 1.00 0.00 C ATOM 434 C GLN A 32 -6.943 -2.382 -4.650 1.00 0.00 C ATOM 435 O GLN A 32 -6.291 -3.374 -4.978 1.00 0.00 O ATOM 436 CB GLN A 32 -5.992 -0.645 -3.122 1.00 0.00 C ATOM 437 CG GLN A 32 -4.896 0.397 -2.965 1.00 0.00 C ATOM 438 CD GLN A 32 -4.644 0.764 -1.516 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.365 -0.099 -0.683 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.742 2.052 -1.206 1.00 0.00 N ATOM 0 H GLN A 32 -7.194 0.882 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.351 -1.042 -5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.905 -0.273 -2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.704 -1.548 -2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.974 0.018 -3.406 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.170 1.294 -3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.975 2.734 -1.928 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.584 2.359 -0.246 1.00 0.00 H new ATOM 449 N ARG A 33 -8.234 -2.434 -4.341 1.00 0.00 N ATOM 450 CA ARG A 33 -8.977 -3.688 -4.369 1.00 0.00 C ATOM 451 C ARG A 33 -8.704 -4.453 -5.661 1.00 0.00 C ATOM 452 O ARG A 33 -8.436 -5.655 -5.638 1.00 0.00 O ATOM 453 CB ARG A 33 -10.477 -3.421 -4.229 1.00 0.00 C ATOM 454 CG ARG A 33 -10.846 -2.672 -2.960 1.00 0.00 C ATOM 455 CD ARG A 33 -12.248 -3.027 -2.491 1.00 0.00 C ATOM 456 NE ARG A 33 -13.264 -2.654 -3.471 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.465 -3.219 -3.537 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.797 -4.178 -2.684 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.335 -2.825 -4.457 1.00 0.00 N ATOM 0 H ARG A 33 -8.788 -1.622 -4.068 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.644 -4.297 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.817 -2.848 -5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.010 -4.372 -4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.128 -2.908 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.782 -1.599 -3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.306 -4.098 -2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.453 -2.523 -1.547 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.040 -1.919 -4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.130 -4.484 -1.975 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.719 -4.610 -2.736 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -15.083 -2.088 -5.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.257 -3.259 -4.507 1.00 0.00 H new