USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=11 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 175:sc= 0.833 USER MOD Set 1.2: A 15 CYS SG : rot -45:sc= -0.92 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -11.5! C(o=-12!,f=-18!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.55 K(o=-12,f=-14) 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 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.08 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0887 USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= -0.143 (180deg=-0.677) USER MOD Single : A 24 HIS : no HE2:sc= -5.66 K(o=-5.7,f=-7.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.578 -2.664 2.422 1.00 0.00 N ATOM 124 CA ALA A 11 4.549 -2.674 1.389 1.00 0.00 C ATOM 125 C ALA A 11 3.218 -3.171 1.944 1.00 0.00 C ATOM 126 O ALA A 11 3.184 -3.955 2.893 1.00 0.00 O ATOM 127 CB ALA A 11 4.988 -3.537 0.215 1.00 0.00 C ATOM 0 HA ALA A 11 4.409 -1.650 1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.210 -3.535 -0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.911 -3.137 -0.206 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.158 -4.558 0.557 1.00 0.00 H new ATOM 133 N CYS A 12 2.124 -2.708 1.348 1.00 0.00 N ATOM 134 CA CYS A 12 0.791 -3.104 1.783 1.00 0.00 C ATOM 135 C CYS A 12 0.527 -4.573 1.464 1.00 0.00 C ATOM 136 O CYS A 12 0.613 -4.993 0.310 1.00 0.00 O ATOM 137 CB CYS A 12 -0.269 -2.227 1.113 1.00 0.00 C ATOM 138 SG CYS A 12 -1.983 -2.743 1.450 1.00 0.00 S ATOM 0 H CYS A 12 2.135 -2.058 0.562 1.00 0.00 H new ATOM 0 HA CYS A 12 0.735 -2.970 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.138 -1.198 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.104 -2.235 0.036 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.806 -1.879 0.933 1.00 0.00 H new ATOM 143 N ASP A 13 0.206 -5.348 2.494 1.00 0.00 N ATOM 144 CA ASP A 13 -0.071 -6.770 2.323 1.00 0.00 C ATOM 145 C ASP A 13 -1.465 -6.985 1.741 1.00 0.00 C ATOM 146 O ASP A 13 -1.637 -7.734 0.779 1.00 0.00 O ATOM 147 CB ASP A 13 0.055 -7.499 3.661 1.00 0.00 C ATOM 148 CG ASP A 13 0.262 -8.991 3.490 1.00 0.00 C ATOM 149 OD1 ASP A 13 -0.377 -9.579 2.592 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.063 -9.571 4.253 1.00 0.00 O ATOM 0 H ASP A 13 0.131 -5.016 3.456 1.00 0.00 H new ATOM 0 HA ASP A 13 0.661 -7.178 1.626 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.891 -7.081 4.222 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.844 -7.325 4.252 1.00 0.00 H new ATOM 155 N TYR A 14 -2.455 -6.325 2.331 1.00 0.00 N ATOM 156 CA TYR A 14 -3.834 -6.447 1.873 1.00 0.00 C ATOM 157 C TYR A 14 -3.902 -6.472 0.349 1.00 0.00 C ATOM 158 O TYR A 14 -4.342 -7.454 -0.249 1.00 0.00 O ATOM 159 CB TYR A 14 -4.677 -5.292 2.414 1.00 0.00 C ATOM 160 CG TYR A 14 -4.603 -5.139 3.916 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.452 -5.856 4.750 1.00 0.00 C ATOM 162 CD2 TYR A 14 -3.682 -4.278 4.502 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.388 -5.719 6.123 1.00 0.00 C ATOM 164 CE2 TYR A 14 -3.610 -4.136 5.874 1.00 0.00 C ATOM 165 CZ TYR A 14 -4.465 -4.858 6.680 1.00 0.00 C ATOM 166 OH TYR A 14 -4.397 -4.720 8.048 1.00 0.00 O ATOM 0 H TYR A 14 -2.329 -5.700 3.127 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.234 -7.388 2.251 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.349 -4.364 1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.716 -5.445 2.124 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.174 -6.532 4.317 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.011 -3.711 3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.057 -6.283 6.757 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.888 -3.463 6.313 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.694 -4.077 8.277 1.00 0.00 H new ATOM 176 N CYS A 15 -3.463 -5.383 -0.274 1.00 0.00 N ATOM 177 CA CYS A 15 -3.472 -5.277 -1.728 1.00 0.00 C ATOM 178 C CYS A 15 -2.063 -5.048 -2.266 1.00 0.00 C ATOM 179 O CYS A 15 -1.119 -4.852 -1.500 1.00 0.00 O ATOM 180 CB CYS A 15 -4.391 -4.136 -2.171 1.00 0.00 C ATOM 181 SG CYS A 15 -3.619 -2.488 -2.092 1.00 0.00 S ATOM 0 H CYS A 15 -3.096 -4.561 0.206 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.848 -6.216 -2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.719 -4.324 -3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.283 -4.138 -1.545 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.982 -2.361 -0.966 1.00 0.00 H new ATOM 186 N SER A 16 -1.929 -5.073 -3.588 1.00 0.00 N ATOM 187 CA SER A 16 -0.634 -4.872 -4.229 1.00 0.00 C ATOM 188 C SER A 16 -0.398 -3.394 -4.523 1.00 0.00 C ATOM 189 O SER A 16 -0.218 -2.999 -5.675 1.00 0.00 O ATOM 190 CB SER A 16 -0.552 -5.681 -5.525 1.00 0.00 C ATOM 191 OG SER A 16 -0.090 -6.997 -5.276 1.00 0.00 O ATOM 0 H SER A 16 -2.701 -5.230 -4.236 1.00 0.00 H new ATOM 0 HA SER A 16 0.141 -5.217 -3.544 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.534 -5.720 -5.996 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.118 -5.184 -6.226 1.00 0.00 H new ATOM 0 HG SER A 16 -0.048 -7.494 -6.120 1.00 0.00 H new ATOM 197 N PHE A 17 -0.400 -2.580 -3.472 1.00 0.00 N ATOM 198 CA PHE A 17 -0.186 -1.145 -3.616 1.00 0.00 C ATOM 199 C PHE A 17 1.225 -0.759 -3.183 1.00 0.00 C ATOM 200 O PHE A 17 1.755 -1.290 -2.206 1.00 0.00 O ATOM 201 CB PHE A 17 -1.216 -0.370 -2.791 1.00 0.00 C ATOM 202 CG PHE A 17 -0.855 1.074 -2.586 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.857 1.960 -3.651 1.00 0.00 C ATOM 204 CD2 PHE A 17 -0.514 1.544 -1.328 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.525 3.289 -3.464 1.00 0.00 C ATOM 206 CE2 PHE A 17 -0.181 2.872 -1.135 1.00 0.00 C ATOM 207 CZ PHE A 17 -0.188 3.745 -2.205 1.00 0.00 C ATOM 0 H PHE A 17 -0.547 -2.890 -2.512 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.306 -0.888 -4.669 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.185 -0.427 -3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.327 -0.850 -1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.121 1.609 -4.638 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.508 0.865 -0.488 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.529 3.970 -4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.084 3.226 -0.150 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.070 4.783 -2.057 1.00 0.00 H new ATOM 217 N THR A 18 1.829 0.170 -3.917 1.00 0.00 N ATOM 218 CA THR A 18 3.179 0.628 -3.611 1.00 0.00 C ATOM 219 C THR A 18 3.395 2.060 -4.084 1.00 0.00 C ATOM 220 O THR A 18 2.784 2.501 -5.058 1.00 0.00 O ATOM 221 CB THR A 18 4.241 -0.281 -4.259 1.00 0.00 C ATOM 222 OG1 THR A 18 3.965 -0.436 -5.656 1.00 0.00 O ATOM 223 CG2 THR A 18 4.268 -1.646 -3.588 1.00 0.00 C ATOM 0 H THR A 18 1.405 0.620 -4.728 1.00 0.00 H new ATOM 0 HA THR A 18 3.288 0.587 -2.527 1.00 0.00 H new ATOM 0 HB THR A 18 5.217 0.188 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.645 -1.013 -6.062 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.025 -2.270 -4.063 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.506 -1.527 -2.531 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.292 -2.120 -3.689 1.00 0.00 H new ATOM 231 N CYS A 19 4.267 2.783 -3.390 1.00 0.00 N ATOM 232 CA CYS A 19 4.563 4.167 -3.740 1.00 0.00 C ATOM 233 C CYS A 19 6.044 4.474 -3.539 1.00 0.00 C ATOM 234 O CYS A 19 6.795 3.649 -3.018 1.00 0.00 O ATOM 235 CB CYS A 19 3.714 5.121 -2.898 1.00 0.00 C ATOM 236 SG CYS A 19 3.316 6.679 -3.724 1.00 0.00 S ATOM 0 H CYS A 19 4.781 2.433 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 19 4.320 4.309 -4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.786 4.619 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.243 5.339 -1.970 1.00 0.00 H new ATOM 0 HG CYS A 19 2.594 7.417 -2.934 1.00 0.00 H new ATOM 242 N LEU A 20 6.458 5.665 -3.958 1.00 0.00 N ATOM 243 CA LEU A 20 7.850 6.080 -3.826 1.00 0.00 C ATOM 244 C LEU A 20 8.110 6.685 -2.450 1.00 0.00 C ATOM 245 O LEU A 20 9.229 7.095 -2.142 1.00 0.00 O ATOM 246 CB LEU A 20 8.206 7.093 -4.916 1.00 0.00 C ATOM 247 CG LEU A 20 7.741 8.530 -4.675 1.00 0.00 C ATOM 248 CD1 LEU A 20 6.274 8.555 -4.272 1.00 0.00 C ATOM 249 CD2 LEU A 20 8.600 9.197 -3.611 1.00 0.00 C ATOM 0 H LEU A 20 5.850 6.360 -4.392 1.00 0.00 H new ATOM 0 HA LEU A 20 8.479 5.197 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.289 7.099 -5.039 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.780 6.748 -5.858 1.00 0.00 H new ATOM 0 HG LEU A 20 7.851 9.089 -5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.960 9.585 -4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.671 8.117 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.139 7.981 -3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.255 10.219 -3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.522 8.639 -2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.639 9.212 -3.939 1.00 0.00 H new ATOM 261 N SER A 21 7.069 6.735 -1.625 1.00 0.00 N ATOM 262 CA SER A 21 7.184 7.290 -0.282 1.00 0.00 C ATOM 263 C SER A 21 6.914 6.221 0.773 1.00 0.00 C ATOM 264 O SER A 21 6.251 5.220 0.504 1.00 0.00 O ATOM 265 CB SER A 21 6.208 8.456 -0.104 1.00 0.00 C ATOM 266 OG SER A 21 5.794 8.572 1.246 1.00 0.00 O ATOM 0 H SER A 21 6.136 6.398 -1.863 1.00 0.00 H new ATOM 0 HA SER A 21 8.203 7.655 -0.152 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.683 9.384 -0.423 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.338 8.307 -0.743 1.00 0.00 H new ATOM 0 HG SER A 21 5.173 9.325 1.334 1.00 0.00 H new ATOM 272 N LYS A 22 7.435 6.442 1.976 1.00 0.00 N ATOM 273 CA LYS A 22 7.251 5.500 3.073 1.00 0.00 C ATOM 274 C LYS A 22 5.919 5.738 3.778 1.00 0.00 C ATOM 275 O LYS A 22 5.144 4.807 3.992 1.00 0.00 O ATOM 276 CB LYS A 22 8.400 5.624 4.077 1.00 0.00 C ATOM 277 CG LYS A 22 9.764 5.328 3.479 1.00 0.00 C ATOM 278 CD LYS A 22 10.862 6.114 4.177 1.00 0.00 C ATOM 279 CE LYS A 22 10.902 7.558 3.702 1.00 0.00 C ATOM 280 NZ LYS A 22 11.157 7.653 2.238 1.00 0.00 N ATOM 0 H LYS A 22 7.988 7.265 2.215 1.00 0.00 H new ATOM 0 HA LYS A 22 7.247 4.493 2.656 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.404 6.633 4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.221 4.941 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.973 4.261 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.758 5.574 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.700 6.089 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.826 5.641 3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.956 8.044 3.938 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.681 8.097 4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.525 8.599 2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.854 6.933 1.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.269 7.493 1.720 1.00 0.00 H new ATOM 294 N GLY A 23 5.659 6.993 4.134 1.00 0.00 N ATOM 295 CA GLY A 23 4.420 7.330 4.809 1.00 0.00 C ATOM 296 C GLY A 23 3.196 6.894 4.028 1.00 0.00 C ATOM 297 O GLY A 23 2.088 6.860 4.563 1.00 0.00 O ATOM 0 H GLY A 23 6.284 7.781 3.967 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.406 6.860 5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.379 8.407 4.970 1.00 0.00 H new ATOM 301 N HIS A 24 3.396 6.561 2.756 1.00 0.00 N ATOM 302 CA HIS A 24 2.300 6.126 1.899 1.00 0.00 C ATOM 303 C HIS A 24 1.567 4.937 2.514 1.00 0.00 C ATOM 304 O HIS A 24 0.343 4.834 2.423 1.00 0.00 O ATOM 305 CB HIS A 24 2.825 5.753 0.512 1.00 0.00 C ATOM 306 CG HIS A 24 3.278 4.329 0.406 1.00 0.00 C ATOM 307 ND1 HIS A 24 4.251 3.786 1.219 1.00 0.00 N ATOM 308 CD2 HIS A 24 2.884 3.334 -0.422 1.00 0.00 C ATOM 309 CE1 HIS A 24 4.437 2.520 0.893 1.00 0.00 C ATOM 310 NE2 HIS A 24 3.619 2.220 -0.100 1.00 0.00 N ATOM 0 H HIS A 24 4.307 6.584 2.297 1.00 0.00 H new ATOM 0 HA HIS A 24 1.597 6.954 1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.042 5.932 -0.224 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.657 6.410 0.259 1.00 0.00 H new ATOM 0 HD1 HIS A 24 4.749 4.284 1.957 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.131 3.403 -1.193 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.139 1.844 1.359 1.00 0.00 H new ATOM 318 N LEU A 25 2.323 4.042 3.140 1.00 0.00 N ATOM 319 CA LEU A 25 1.746 2.860 3.770 1.00 0.00 C ATOM 320 C LEU A 25 0.806 3.253 4.906 1.00 0.00 C ATOM 321 O LEU A 25 -0.101 2.501 5.263 1.00 0.00 O ATOM 322 CB LEU A 25 2.854 1.949 4.302 1.00 0.00 C ATOM 323 CG LEU A 25 2.396 0.640 4.946 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.505 -0.140 3.992 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.595 -0.197 5.364 1.00 0.00 C ATOM 0 H LEU A 25 3.337 4.112 3.225 1.00 0.00 H new ATOM 0 HA LEU A 25 1.171 2.321 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.526 1.709 3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.435 2.508 5.036 1.00 0.00 H new ATOM 0 HG LEU A 25 1.817 0.879 5.838 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.188 -1.069 4.467 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.628 0.457 3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.059 -0.369 3.082 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.250 -1.125 5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.201 -0.427 4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.195 0.360 6.084 1.00 0.00 H new ATOM 337 N LYS A 26 1.027 4.436 5.468 1.00 0.00 N ATOM 338 CA LYS A 26 0.198 4.932 6.560 1.00 0.00 C ATOM 339 C LYS A 26 -1.115 5.500 6.032 1.00 0.00 C ATOM 340 O LYS A 26 -2.195 5.022 6.380 1.00 0.00 O ATOM 341 CB LYS A 26 0.950 6.005 7.351 1.00 0.00 C ATOM 342 CG LYS A 26 0.223 6.455 8.607 1.00 0.00 C ATOM 343 CD LYS A 26 0.483 5.513 9.770 1.00 0.00 C ATOM 344 CE LYS A 26 1.806 5.823 10.454 1.00 0.00 C ATOM 345 NZ LYS A 26 2.137 4.819 11.503 1.00 0.00 N ATOM 0 H LYS A 26 1.774 5.070 5.185 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.029 4.095 7.220 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.932 5.620 7.627 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.116 6.869 6.708 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.545 7.462 8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.848 6.505 8.410 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.329 5.593 10.493 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.490 4.484 9.411 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.602 5.847 9.710 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.759 6.815 10.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.045 5.066 11.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.390 4.814 12.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.207 3.876 11.071 1.00 0.00 H new ATOM 359 N VAL A 27 -1.015 6.523 5.189 1.00 0.00 N ATOM 360 CA VAL A 27 -2.195 7.155 4.611 1.00 0.00 C ATOM 361 C VAL A 27 -2.992 6.165 3.769 1.00 0.00 C ATOM 362 O VAL A 27 -4.138 6.426 3.402 1.00 0.00 O ATOM 363 CB VAL A 27 -1.812 8.364 3.736 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.106 7.904 2.470 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.045 9.188 3.399 1.00 0.00 C ATOM 0 H VAL A 27 -0.129 6.932 4.891 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.810 7.498 5.443 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.124 8.995 4.298 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.843 8.771 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.200 7.359 2.736 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.768 7.251 1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.757 10.038 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.759 8.569 2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.505 9.548 4.319 1.00 0.00 H new ATOM 375 N HIS A 28 -2.378 5.025 3.466 1.00 0.00 N ATOM 376 CA HIS A 28 -3.031 3.994 2.668 1.00 0.00 C ATOM 377 C HIS A 28 -4.145 3.316 3.461 1.00 0.00 C ATOM 378 O HIS A 28 -5.327 3.508 3.177 1.00 0.00 O ATOM 379 CB HIS A 28 -2.011 2.952 2.208 1.00 0.00 C ATOM 380 CG HIS A 28 -2.583 1.919 1.288 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.826 2.153 -0.049 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.959 0.639 1.518 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.328 1.063 -0.601 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.418 0.129 0.328 1.00 0.00 N ATOM 0 H HIS A 28 -1.430 4.793 3.761 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.471 4.472 1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.188 3.459 1.705 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.592 2.455 3.083 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.646 3.031 -0.536 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.908 0.116 2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.616 0.954 -1.636 1.00 0.00 H new ATOM 392 N ILE A 29 -3.758 2.524 4.456 1.00 0.00 N ATOM 393 CA ILE A 29 -4.724 1.819 5.289 1.00 0.00 C ATOM 394 C ILE A 29 -5.632 2.798 6.026 1.00 0.00 C ATOM 395 O ILE A 29 -6.769 2.470 6.364 1.00 0.00 O ATOM 396 CB ILE A 29 -4.023 0.913 6.319 1.00 0.00 C ATOM 397 CG1 ILE A 29 -3.298 -0.234 5.611 1.00 0.00 C ATOM 398 CG2 ILE A 29 -5.032 0.371 7.321 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.878 0.103 5.214 1.00 0.00 C ATOM 0 H ILE A 29 -2.783 2.355 4.704 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.325 1.201 4.622 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.285 1.505 6.860 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.287 -1.105 6.266 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.860 -0.513 4.719 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.522 -0.267 8.042 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.508 1.201 7.844 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.791 -0.209 6.796 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.426 -0.755 4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.883 0.955 4.534 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.301 0.353 6.104 1.00 0.00 H new ATOM 411 N GLU A 30 -5.123 4.002 6.268 1.00 0.00 N ATOM 412 CA GLU A 30 -5.890 5.029 6.963 1.00 0.00 C ATOM 413 C GLU A 30 -7.080 5.482 6.122 1.00 0.00 C ATOM 414 O GLU A 30 -8.078 5.971 6.652 1.00 0.00 O ATOM 415 CB GLU A 30 -4.998 6.228 7.292 1.00 0.00 C ATOM 416 CG GLU A 30 -5.432 6.986 8.535 1.00 0.00 C ATOM 417 CD GLU A 30 -6.929 6.919 8.767 1.00 0.00 C ATOM 418 OE1 GLU A 30 -7.653 7.771 8.212 1.00 0.00 O ATOM 419 OE2 GLU A 30 -7.375 6.014 9.503 1.00 0.00 O ATOM 0 H GLU A 30 -4.184 4.290 5.993 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.266 4.599 7.892 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.973 5.882 7.427 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.994 6.911 6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.915 6.578 9.404 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.129 8.029 8.444 1.00 0.00 H new ATOM 426 N ARG A 31 -6.966 5.316 4.809 1.00 0.00 N ATOM 427 CA ARG A 31 -8.031 5.709 3.894 1.00 0.00 C ATOM 428 C ARG A 31 -8.419 4.550 2.980 1.00 0.00 C ATOM 429 O ARG A 31 -9.544 4.053 3.033 1.00 0.00 O ATOM 430 CB ARG A 31 -7.593 6.910 3.053 1.00 0.00 C ATOM 431 CG ARG A 31 -7.829 8.249 3.734 1.00 0.00 C ATOM 432 CD ARG A 31 -6.731 8.565 4.737 1.00 0.00 C ATOM 433 NE ARG A 31 -7.219 9.383 5.844 1.00 0.00 N ATOM 434 CZ ARG A 31 -6.437 10.160 6.585 1.00 0.00 C ATOM 435 NH1 ARG A 31 -5.136 10.225 6.337 1.00 0.00 N ATOM 436 NH2 ARG A 31 -6.956 10.875 7.575 1.00 0.00 N ATOM 0 H ARG A 31 -6.147 4.912 4.355 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.901 5.988 4.488 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.533 6.812 2.820 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.131 6.894 2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.875 9.037 2.983 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.794 8.235 4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.319 7.635 5.128 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.918 9.087 4.232 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.215 9.356 6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.734 9.678 5.576 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.537 10.822 6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.957 10.828 7.768 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.354 11.471 8.143 1.00 0.00 H new ATOM 450 N VAL A 32 -7.479 4.124 2.142 1.00 0.00 N ATOM 451 CA VAL A 32 -7.722 3.023 1.217 1.00 0.00 C ATOM 452 C VAL A 32 -8.500 1.900 1.893 1.00 0.00 C ATOM 453 O VAL A 32 -9.660 1.650 1.566 1.00 0.00 O ATOM 454 CB VAL A 32 -6.402 2.457 0.661 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.673 1.278 -0.261 1.00 0.00 C ATOM 456 CG2 VAL A 32 -5.620 3.542 -0.064 1.00 0.00 C ATOM 0 H VAL A 32 -6.543 4.524 2.085 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.312 3.425 0.393 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.798 2.103 1.497 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.729 0.891 -0.644 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.188 0.494 0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.297 1.603 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.690 3.124 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.215 3.928 -0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.393 4.352 0.629 1.00 0.00 H new ATOM 466 N HIS A 33 -7.853 1.224 2.838 1.00 0.00 N ATOM 467 CA HIS A 33 -8.485 0.126 3.561 1.00 0.00 C ATOM 468 C HIS A 33 -9.160 0.631 4.832 1.00 0.00 C ATOM 469 O HIS A 33 -8.520 0.770 5.875 1.00 0.00 O ATOM 470 CB HIS A 33 -7.451 -0.945 3.909 1.00 0.00 C ATOM 471 CG HIS A 33 -6.747 -1.509 2.714 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.352 -2.369 1.821 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.483 -1.332 2.265 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.489 -2.697 0.876 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.347 -2.080 1.122 1.00 0.00 N ATOM 0 H HIS A 33 -6.892 1.417 3.121 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.247 -0.312 2.916 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.712 -0.518 4.588 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.946 -1.755 4.445 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.315 -2.700 1.881 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.722 -0.716 2.721 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.684 -3.357 0.044 1.00 0.00 H new