USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 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 12 CYS SG : rot 163:sc= 0.0638 USER MOD Set 1.2: A 15 CYS SG : rot -92:sc= -2.08 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -7.41 K(o=-16,f=-18) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -6.59! C(o=-16!,f=-16!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.284 USER MOD Single : A 19 CYS SG : rot 112:sc= -0.985 USER MOD Single : A 21 SER OG : rot -4:sc= 1.01 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-2.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.769 -2.615 1.614 1.00 0.00 N ATOM 124 CA ALA A 11 4.546 -2.617 0.821 1.00 0.00 C ATOM 125 C ALA A 11 3.365 -3.135 1.635 1.00 0.00 C ATOM 126 O ALA A 11 3.515 -4.035 2.462 1.00 0.00 O ATOM 127 CB ALA A 11 4.732 -3.456 -0.435 1.00 0.00 C ATOM 0 HA ALA A 11 4.330 -1.589 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.811 -3.448 -1.017 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.543 -3.041 -1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.976 -4.481 -0.155 1.00 0.00 H new ATOM 133 N CYS A 12 2.191 -2.560 1.397 1.00 0.00 N ATOM 134 CA CYS A 12 0.984 -2.963 2.108 1.00 0.00 C ATOM 135 C CYS A 12 0.694 -4.445 1.893 1.00 0.00 C ATOM 136 O CYS A 12 0.973 -4.995 0.827 1.00 0.00 O ATOM 137 CB CYS A 12 -0.210 -2.126 1.644 1.00 0.00 C ATOM 138 SG CYS A 12 -1.830 -2.829 2.091 1.00 0.00 S ATOM 0 H CYS A 12 2.050 -1.813 0.717 1.00 0.00 H new ATOM 0 HA CYS A 12 1.147 -2.794 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.129 -1.127 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.162 -2.013 0.561 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.744 -1.910 1.991 1.00 0.00 H new ATOM 143 N ASP A 13 0.132 -5.087 2.912 1.00 0.00 N ATOM 144 CA ASP A 13 -0.197 -6.505 2.834 1.00 0.00 C ATOM 145 C ASP A 13 -1.602 -6.707 2.276 1.00 0.00 C ATOM 146 O ASP A 13 -1.800 -7.458 1.321 1.00 0.00 O ATOM 147 CB ASP A 13 -0.085 -7.153 4.216 1.00 0.00 C ATOM 148 CG ASP A 13 1.353 -7.416 4.617 1.00 0.00 C ATOM 149 OD1 ASP A 13 2.240 -6.653 4.181 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.591 -8.384 5.368 1.00 0.00 O ATOM 0 H ASP A 13 -0.105 -4.647 3.801 1.00 0.00 H new ATOM 0 HA ASP A 13 0.514 -6.981 2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.553 -6.505 4.957 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.638 -8.092 4.220 1.00 0.00 H new ATOM 155 N TYR A 14 -2.575 -6.033 2.880 1.00 0.00 N ATOM 156 CA TYR A 14 -3.963 -6.141 2.445 1.00 0.00 C ATOM 157 C TYR A 14 -4.051 -6.261 0.927 1.00 0.00 C ATOM 158 O TYR A 14 -4.734 -7.140 0.400 1.00 0.00 O ATOM 159 CB TYR A 14 -4.764 -4.927 2.920 1.00 0.00 C ATOM 160 CG TYR A 14 -4.972 -4.887 4.417 1.00 0.00 C ATOM 161 CD1 TYR A 14 -6.070 -5.504 5.003 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.069 -4.231 5.245 1.00 0.00 C ATOM 163 CE1 TYR A 14 -6.264 -5.468 6.370 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.255 -4.191 6.614 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.354 -4.811 7.171 1.00 0.00 C ATOM 166 OH TYR A 14 -5.543 -4.775 8.534 1.00 0.00 O ATOM 0 H TYR A 14 -2.428 -5.407 3.672 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.387 -7.043 2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.249 -4.018 2.609 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.736 -4.928 2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.784 -6.021 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.208 -3.744 4.812 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.124 -5.952 6.809 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.544 -3.677 7.244 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.812 -4.274 8.952 1.00 0.00 H new ATOM 176 N CYS A 15 -3.354 -5.371 0.229 1.00 0.00 N ATOM 177 CA CYS A 15 -3.351 -5.375 -1.229 1.00 0.00 C ATOM 178 C CYS A 15 -1.925 -5.318 -1.771 1.00 0.00 C ATOM 179 O CYS A 15 -0.964 -5.214 -1.008 1.00 0.00 O ATOM 180 CB CYS A 15 -4.159 -4.191 -1.764 1.00 0.00 C ATOM 181 SG CYS A 15 -3.341 -2.577 -1.554 1.00 0.00 S ATOM 0 H CYS A 15 -2.784 -4.637 0.650 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.812 -6.304 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.358 -4.350 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.124 -4.166 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.716 -2.043 -0.430 1.00 0.00 H new ATOM 186 N SER A 16 -1.797 -5.387 -3.092 1.00 0.00 N ATOM 187 CA SER A 16 -0.489 -5.348 -3.736 1.00 0.00 C ATOM 188 C SER A 16 -0.092 -3.914 -4.072 1.00 0.00 C ATOM 189 O SER A 16 0.320 -3.618 -5.193 1.00 0.00 O ATOM 190 CB SER A 16 -0.498 -6.198 -5.008 1.00 0.00 C ATOM 191 OG SER A 16 -0.465 -7.580 -4.697 1.00 0.00 O ATOM 0 H SER A 16 -2.583 -5.470 -3.737 1.00 0.00 H new ATOM 0 HA SER A 16 0.244 -5.756 -3.040 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.391 -5.975 -5.592 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.361 -5.941 -5.627 1.00 0.00 H new ATOM 0 HG SER A 16 -0.473 -8.102 -5.526 1.00 0.00 H new ATOM 197 N PHE A 17 -0.220 -3.026 -3.091 1.00 0.00 N ATOM 198 CA PHE A 17 0.124 -1.622 -3.281 1.00 0.00 C ATOM 199 C PHE A 17 1.467 -1.298 -2.633 1.00 0.00 C ATOM 200 O PHE A 17 1.806 -1.834 -1.577 1.00 0.00 O ATOM 201 CB PHE A 17 -0.967 -0.723 -2.696 1.00 0.00 C ATOM 202 CG PHE A 17 -0.590 0.730 -2.655 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.871 1.562 -3.727 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.045 1.264 -1.545 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.523 2.900 -3.692 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.394 2.600 -1.505 1.00 0.00 C ATOM 207 CZ PHE A 17 0.108 3.420 -2.579 1.00 0.00 C ATOM 0 H PHE A 17 -0.559 -3.254 -2.157 1.00 0.00 H new ATOM 0 HA PHE A 17 0.203 -1.436 -4.352 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.876 -0.837 -3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.199 -1.058 -1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.367 1.161 -4.599 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.270 0.628 -0.701 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.745 3.538 -4.535 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.890 3.003 -0.634 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.377 4.465 -2.548 1.00 0.00 H new ATOM 217 N THR A 18 2.230 -0.418 -3.274 1.00 0.00 N ATOM 218 CA THR A 18 3.536 -0.023 -2.762 1.00 0.00 C ATOM 219 C THR A 18 3.750 1.480 -2.901 1.00 0.00 C ATOM 220 O THR A 18 3.034 2.152 -3.645 1.00 0.00 O ATOM 221 CB THR A 18 4.672 -0.762 -3.494 1.00 0.00 C ATOM 222 OG1 THR A 18 5.942 -0.284 -3.036 1.00 0.00 O ATOM 223 CG2 THR A 18 4.564 -0.565 -4.999 1.00 0.00 C ATOM 0 H THR A 18 1.966 0.035 -4.149 1.00 0.00 H new ATOM 0 HA THR A 18 3.557 -0.293 -1.706 1.00 0.00 H new ATOM 0 HB THR A 18 4.584 -1.826 -3.275 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.659 -0.760 -3.505 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.377 -1.096 -5.495 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.609 -0.955 -5.349 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.629 0.498 -5.232 1.00 0.00 H new ATOM 231 N CYS A 19 4.738 2.001 -2.183 1.00 0.00 N ATOM 232 CA CYS A 19 5.046 3.426 -2.226 1.00 0.00 C ATOM 233 C CYS A 19 6.491 3.683 -1.809 1.00 0.00 C ATOM 234 O CYS A 19 7.171 2.789 -1.305 1.00 0.00 O ATOM 235 CB CYS A 19 4.094 4.203 -1.316 1.00 0.00 C ATOM 236 SG CYS A 19 4.215 3.756 0.432 1.00 0.00 S ATOM 0 H CYS A 19 5.340 1.458 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 19 4.916 3.769 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.296 5.269 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.071 4.037 -1.652 1.00 0.00 H new ATOM 0 HG CYS A 19 4.713 4.753 1.101 1.00 0.00 H new ATOM 242 N LEU A 20 6.954 4.909 -2.024 1.00 0.00 N ATOM 243 CA LEU A 20 8.319 5.285 -1.672 1.00 0.00 C ATOM 244 C LEU A 20 8.326 6.338 -0.569 1.00 0.00 C ATOM 245 O LEU A 20 9.127 7.273 -0.595 1.00 0.00 O ATOM 246 CB LEU A 20 9.057 5.813 -2.903 1.00 0.00 C ATOM 247 CG LEU A 20 9.577 4.757 -3.879 1.00 0.00 C ATOM 248 CD1 LEU A 20 8.420 3.999 -4.511 1.00 0.00 C ATOM 249 CD2 LEU A 20 10.444 5.401 -4.950 1.00 0.00 C ATOM 0 H LEU A 20 6.404 5.660 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 20 8.831 4.396 -1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.387 6.481 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.901 6.414 -2.565 1.00 0.00 H new ATOM 0 HG LEU A 20 10.189 4.047 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.809 3.252 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.840 3.505 -3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.781 4.696 -5.052 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.805 4.634 -5.635 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.856 6.134 -5.502 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.293 5.897 -4.481 1.00 0.00 H new ATOM 261 N SER A 21 7.431 6.179 0.401 1.00 0.00 N ATOM 262 CA SER A 21 7.334 7.117 1.513 1.00 0.00 C ATOM 263 C SER A 21 6.552 6.507 2.672 1.00 0.00 C ATOM 264 O SER A 21 5.377 6.165 2.532 1.00 0.00 O ATOM 265 CB SER A 21 6.662 8.414 1.056 1.00 0.00 C ATOM 266 OG SER A 21 7.504 9.143 0.179 1.00 0.00 O ATOM 0 H SER A 21 6.763 5.409 0.439 1.00 0.00 H new ATOM 0 HA SER A 21 8.344 7.340 1.857 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.722 8.183 0.555 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.418 9.026 1.924 1.00 0.00 H new ATOM 0 HG SER A 21 8.371 8.691 0.107 1.00 0.00 H new ATOM 272 N LYS A 22 7.212 6.372 3.817 1.00 0.00 N ATOM 273 CA LYS A 22 6.581 5.805 5.002 1.00 0.00 C ATOM 274 C LYS A 22 5.192 6.399 5.217 1.00 0.00 C ATOM 275 O LYS A 22 4.264 5.701 5.624 1.00 0.00 O ATOM 276 CB LYS A 22 7.450 6.054 6.237 1.00 0.00 C ATOM 277 CG LYS A 22 7.739 7.523 6.491 1.00 0.00 C ATOM 278 CD LYS A 22 8.296 7.749 7.886 1.00 0.00 C ATOM 279 CE LYS A 22 9.814 7.651 7.903 1.00 0.00 C ATOM 280 NZ LYS A 22 10.357 7.680 9.289 1.00 0.00 N ATOM 0 H LYS A 22 8.185 6.648 3.949 1.00 0.00 H new ATOM 0 HA LYS A 22 6.478 4.731 4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.953 5.634 7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.394 5.522 6.120 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.451 7.888 5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.824 8.102 6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.990 8.731 8.246 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.875 7.013 8.571 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.124 6.729 7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.237 8.476 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.394 7.611 9.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.083 8.571 9.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.973 6.878 9.829 1.00 0.00 H new ATOM 294 N GLY A 23 5.057 7.692 4.939 1.00 0.00 N ATOM 295 CA GLY A 23 3.778 8.357 5.107 1.00 0.00 C ATOM 296 C GLY A 23 2.752 7.907 4.086 1.00 0.00 C ATOM 297 O GLY A 23 1.596 7.656 4.426 1.00 0.00 O ATOM 0 H GLY A 23 5.810 8.291 4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.399 8.160 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.919 9.435 5.025 1.00 0.00 H new ATOM 301 N HIS A 24 3.175 7.805 2.829 1.00 0.00 N ATOM 302 CA HIS A 24 2.284 7.383 1.755 1.00 0.00 C ATOM 303 C HIS A 24 1.562 6.090 2.124 1.00 0.00 C ATOM 304 O HIS A 24 0.353 5.964 1.926 1.00 0.00 O ATOM 305 CB HIS A 24 3.070 7.189 0.458 1.00 0.00 C ATOM 306 CG HIS A 24 3.258 8.453 -0.323 1.00 0.00 C ATOM 307 ND1 HIS A 24 4.252 8.615 -1.265 1.00 0.00 N ATOM 308 CD2 HIS A 24 2.571 9.619 -0.300 1.00 0.00 C ATOM 309 CE1 HIS A 24 4.170 9.826 -1.786 1.00 0.00 C ATOM 310 NE2 HIS A 24 3.157 10.455 -1.217 1.00 0.00 N ATOM 0 H HIS A 24 4.129 8.009 2.530 1.00 0.00 H new ATOM 0 HA HIS A 24 1.539 8.165 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.048 6.769 0.695 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.552 6.460 -0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.720 9.849 0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.820 10.232 -2.547 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.859 11.408 -1.426 1.00 0.00 H new ATOM 318 N LEU A 25 2.310 5.133 2.660 1.00 0.00 N ATOM 319 CA LEU A 25 1.742 3.849 3.056 1.00 0.00 C ATOM 320 C LEU A 25 0.685 4.033 4.140 1.00 0.00 C ATOM 321 O LEU A 25 -0.403 3.461 4.066 1.00 0.00 O ATOM 322 CB LEU A 25 2.844 2.914 3.557 1.00 0.00 C ATOM 323 CG LEU A 25 2.376 1.606 4.196 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.658 0.739 3.173 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.554 0.856 4.800 1.00 0.00 C ATOM 0 H LEU A 25 3.312 5.221 2.831 1.00 0.00 H new ATOM 0 HA LEU A 25 1.267 3.405 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.497 2.672 2.718 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.448 3.455 4.285 1.00 0.00 H new ATOM 0 HG LEU A 25 1.675 1.845 4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.332 -0.187 3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.790 1.274 2.787 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.336 0.508 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.202 -0.072 5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.279 0.628 4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.026 1.474 5.564 1.00 0.00 H new ATOM 337 N LYS A 26 1.010 4.837 5.147 1.00 0.00 N ATOM 338 CA LYS A 26 0.089 5.100 6.246 1.00 0.00 C ATOM 339 C LYS A 26 -1.261 5.580 5.720 1.00 0.00 C ATOM 340 O LYS A 26 -2.311 5.099 6.146 1.00 0.00 O ATOM 341 CB LYS A 26 0.679 6.145 7.195 1.00 0.00 C ATOM 342 CG LYS A 26 -0.243 6.513 8.345 1.00 0.00 C ATOM 343 CD LYS A 26 0.254 7.743 9.086 1.00 0.00 C ATOM 344 CE LYS A 26 -0.021 9.016 8.300 1.00 0.00 C ATOM 345 NZ LYS A 26 0.334 10.235 9.078 1.00 0.00 N ATOM 0 H LYS A 26 1.906 5.318 5.224 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.063 4.168 6.791 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.618 5.767 7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.916 7.045 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.247 6.698 7.963 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.315 5.674 9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.232 7.803 10.060 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.325 7.651 9.269 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.549 8.999 7.371 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.076 9.054 8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.132 11.081 8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.228 10.264 9.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.346 10.212 9.317 1.00 0.00 H new ATOM 359 N VAL A 27 -1.225 6.531 4.792 1.00 0.00 N ATOM 360 CA VAL A 27 -2.445 7.074 4.206 1.00 0.00 C ATOM 361 C VAL A 27 -3.083 6.078 3.244 1.00 0.00 C ATOM 362 O VAL A 27 -4.308 5.984 3.152 1.00 0.00 O ATOM 363 CB VAL A 27 -2.170 8.391 3.457 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.445 8.917 2.815 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.572 9.425 4.399 1.00 0.00 C ATOM 0 H VAL A 27 -0.364 6.941 4.430 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.132 7.270 5.029 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.448 8.194 2.665 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.231 9.848 2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.826 8.181 2.107 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.193 9.099 3.587 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.384 10.349 3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.269 9.620 5.214 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.634 9.047 4.806 1.00 0.00 H new ATOM 375 N HIS A 28 -2.245 5.335 2.528 1.00 0.00 N ATOM 376 CA HIS A 28 -2.728 4.344 1.572 1.00 0.00 C ATOM 377 C HIS A 28 -3.761 3.425 2.217 1.00 0.00 C ATOM 378 O HIS A 28 -4.687 2.956 1.555 1.00 0.00 O ATOM 379 CB HIS A 28 -1.561 3.518 1.029 1.00 0.00 C ATOM 380 CG HIS A 28 -1.958 2.147 0.575 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.804 1.924 -0.491 1.00 0.00 N ATOM 382 CD2 HIS A 28 -1.619 0.925 1.047 1.00 0.00 C ATOM 383 CE1 HIS A 28 -2.970 0.623 -0.653 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.260 -0.005 0.267 1.00 0.00 N ATOM 0 H HIS A 28 -1.229 5.400 2.591 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.204 4.873 0.747 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.107 4.051 0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.798 3.429 1.803 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.966 0.720 1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.582 0.153 -1.409 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.198 -1.017 0.380 1.00 0.00 H new ATOM 392 N ILE A 29 -3.594 3.172 3.511 1.00 0.00 N ATOM 393 CA ILE A 29 -4.512 2.309 4.244 1.00 0.00 C ATOM 394 C ILE A 29 -5.666 3.112 4.835 1.00 0.00 C ATOM 395 O ILE A 29 -6.834 2.779 4.634 1.00 0.00 O ATOM 396 CB ILE A 29 -3.792 1.555 5.378 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.711 0.638 4.803 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.792 0.755 6.200 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.554 0.402 5.748 1.00 0.00 C ATOM 0 H ILE A 29 -2.832 3.552 4.073 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.904 1.585 3.530 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.313 2.283 6.033 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.160 -0.321 4.544 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.331 1.073 3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.268 0.228 6.997 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.529 1.430 6.635 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.296 0.033 5.558 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.826 -0.257 5.275 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.080 1.354 5.988 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.921 -0.061 6.664 1.00 0.00 H new ATOM 411 N GLU A 30 -5.331 4.171 5.565 1.00 0.00 N ATOM 412 CA GLU A 30 -6.340 5.022 6.184 1.00 0.00 C ATOM 413 C GLU A 30 -7.402 5.435 5.169 1.00 0.00 C ATOM 414 O GLU A 30 -8.515 5.810 5.537 1.00 0.00 O ATOM 415 CB GLU A 30 -5.688 6.266 6.791 1.00 0.00 C ATOM 416 CG GLU A 30 -5.556 7.422 5.814 1.00 0.00 C ATOM 417 CD GLU A 30 -4.667 8.532 6.340 1.00 0.00 C ATOM 418 OE1 GLU A 30 -3.824 8.252 7.218 1.00 0.00 O ATOM 419 OE2 GLU A 30 -4.815 9.681 5.874 1.00 0.00 O ATOM 0 H GLU A 30 -4.369 4.460 5.742 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.823 4.450 6.976 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.276 6.592 7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.699 6.002 7.164 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.150 7.052 4.872 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.545 7.825 5.598 1.00 0.00 H new ATOM 426 N ARG A 31 -7.048 5.363 3.890 1.00 0.00 N ATOM 427 CA ARG A 31 -7.969 5.730 2.821 1.00 0.00 C ATOM 428 C ARG A 31 -8.545 4.488 2.148 1.00 0.00 C ATOM 429 O ARG A 31 -9.709 4.469 1.748 1.00 0.00 O ATOM 430 CB ARG A 31 -7.258 6.601 1.783 1.00 0.00 C ATOM 431 CG ARG A 31 -8.171 7.094 0.673 1.00 0.00 C ATOM 432 CD ARG A 31 -8.827 8.417 1.036 1.00 0.00 C ATOM 433 NE ARG A 31 -9.860 8.797 0.077 1.00 0.00 N ATOM 434 CZ ARG A 31 -11.075 8.259 0.054 1.00 0.00 C ATOM 435 NH1 ARG A 31 -11.406 7.324 0.932 1.00 0.00 N ATOM 436 NH2 ARG A 31 -11.961 8.658 -0.850 1.00 0.00 N ATOM 0 H ARG A 31 -6.130 5.054 3.569 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.789 6.297 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.814 7.461 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.440 6.031 1.343 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.597 7.212 -0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.940 6.348 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.266 8.343 2.031 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.068 9.198 1.080 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.637 9.514 -0.613 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.728 7.015 1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.339 6.913 0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.710 9.378 -1.527 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.893 8.245 -0.867 1.00 0.00 H new ATOM 450 N VAL A 32 -7.722 3.451 2.027 1.00 0.00 N ATOM 451 CA VAL A 32 -8.150 2.204 1.404 1.00 0.00 C ATOM 452 C VAL A 32 -8.707 1.235 2.440 1.00 0.00 C ATOM 453 O VAL A 32 -9.908 0.965 2.471 1.00 0.00 O ATOM 454 CB VAL A 32 -6.989 1.525 0.654 1.00 0.00 C ATOM 455 CG1 VAL A 32 -7.426 0.177 0.100 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.473 2.426 -0.458 1.00 0.00 C ATOM 0 H VAL A 32 -6.755 3.450 2.352 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.934 2.459 0.691 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.175 1.354 1.359 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.592 -0.288 -0.427 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.742 -0.468 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.257 0.320 -0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.653 1.930 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.278 2.631 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.118 3.364 -0.031 1.00 0.00 H new ATOM 466 N HIS A 33 -7.827 0.713 3.288 1.00 0.00 N ATOM 467 CA HIS A 33 -8.231 -0.227 4.328 1.00 0.00 C ATOM 468 C HIS A 33 -8.574 0.508 5.621 1.00 0.00 C ATOM 469 O HIS A 33 -7.812 0.475 6.587 1.00 0.00 O ATOM 470 CB HIS A 33 -7.120 -1.244 4.586 1.00 0.00 C ATOM 471 CG HIS A 33 -6.378 -1.647 3.349 1.00 0.00 C ATOM 472 ND1 HIS A 33 -6.802 -2.658 2.512 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.233 -1.168 2.807 1.00 0.00 C ATOM 474 CE1 HIS A 33 -5.950 -2.784 1.510 1.00 0.00 C ATOM 475 NE2 HIS A 33 -4.989 -1.891 1.666 1.00 0.00 N ATOM 0 H HIS A 33 -6.829 0.925 3.276 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.121 -0.753 3.982 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.414 -0.825 5.303 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.552 -2.133 5.046 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.642 -3.221 2.646 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.625 -0.366 3.200 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.026 -3.496 0.701 1.00 0.00 H new