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 19 CYS SG : rot -147:sc= 0.455 USER MOD Set 1.2: A 21 SER OG : rot 150:sc= 0.0371 USER MOD Set 1.3: A 24 HIS : no HD1:sc= -0.133 K(o=0.36,f=-1.5) USER MOD Set 2.1: A 12 CYS SG : rot 60:sc= 0.275 USER MOD Set 2.2: A 15 CYS SG : rot -44:sc= 0.333 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -9.1! C(o=-14!,f=-15!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -5.19! C(o=-14!,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 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.134 (180deg=-0.513) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.618 -2.300 1.916 1.00 0.00 N ATOM 124 CA ALA A 11 4.477 -2.334 1.010 1.00 0.00 C ATOM 125 C ALA A 11 3.239 -2.888 1.707 1.00 0.00 C ATOM 126 O ALA A 11 3.328 -3.824 2.502 1.00 0.00 O ATOM 127 CB ALA A 11 4.805 -3.162 -0.223 1.00 0.00 C ATOM 0 HA ALA A 11 4.261 -1.312 0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.943 -3.178 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.657 -2.721 -0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.050 -4.181 0.077 1.00 0.00 H new ATOM 133 N CYS A 12 2.084 -2.303 1.405 1.00 0.00 N ATOM 134 CA CYS A 12 0.827 -2.737 2.003 1.00 0.00 C ATOM 135 C CYS A 12 0.650 -4.246 1.863 1.00 0.00 C ATOM 136 O CYS A 12 1.043 -4.837 0.857 1.00 0.00 O ATOM 137 CB CYS A 12 -0.350 -2.011 1.349 1.00 0.00 C ATOM 138 SG CYS A 12 -1.943 -2.264 2.196 1.00 0.00 S ATOM 0 H CYS A 12 1.993 -1.527 0.749 1.00 0.00 H new ATOM 0 HA CYS A 12 0.854 -2.490 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.133 -0.943 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.442 -2.348 0.316 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.857 -1.832 3.419 1.00 0.00 H new ATOM 143 N ASP A 13 0.057 -4.863 2.879 1.00 0.00 N ATOM 144 CA ASP A 13 -0.173 -6.303 2.870 1.00 0.00 C ATOM 145 C ASP A 13 -1.524 -6.633 2.241 1.00 0.00 C ATOM 146 O ASP A 13 -1.597 -7.354 1.246 1.00 0.00 O ATOM 147 CB ASP A 13 -0.109 -6.861 4.292 1.00 0.00 C ATOM 148 CG ASP A 13 1.296 -7.263 4.694 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.905 -8.085 3.978 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.787 -6.756 5.724 1.00 0.00 O ATOM 0 H ASP A 13 -0.273 -4.388 3.719 1.00 0.00 H new ATOM 0 HA ASP A 13 0.610 -6.767 2.271 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.483 -6.112 4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.767 -7.726 4.370 1.00 0.00 H new ATOM 155 N TYR A 14 -2.590 -6.101 2.829 1.00 0.00 N ATOM 156 CA TYR A 14 -3.938 -6.342 2.328 1.00 0.00 C ATOM 157 C TYR A 14 -3.966 -6.317 0.803 1.00 0.00 C ATOM 158 O TYR A 14 -4.598 -7.161 0.168 1.00 0.00 O ATOM 159 CB TYR A 14 -4.905 -5.296 2.884 1.00 0.00 C ATOM 160 CG TYR A 14 -4.940 -5.245 4.395 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.773 -6.088 5.120 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.138 -4.354 5.098 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.808 -6.045 6.500 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.165 -4.304 6.478 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.002 -5.151 7.175 1.00 0.00 C ATOM 166 OH TYR A 14 -5.033 -5.106 8.550 1.00 0.00 O ATOM 0 H TYR A 14 -2.547 -5.501 3.652 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.251 -7.331 2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.624 -4.314 2.502 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.908 -5.507 2.513 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.404 -6.789 4.595 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.482 -3.689 4.556 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.462 -6.707 7.048 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.535 -3.606 7.009 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.406 -4.424 8.869 1.00 0.00 H new ATOM 176 N CYS A 15 -3.274 -5.343 0.221 1.00 0.00 N ATOM 177 CA CYS A 15 -3.218 -5.206 -1.229 1.00 0.00 C ATOM 178 C CYS A 15 -1.785 -4.965 -1.697 1.00 0.00 C ATOM 179 O CYS A 15 -0.934 -4.528 -0.923 1.00 0.00 O ATOM 180 CB CYS A 15 -4.116 -4.056 -1.689 1.00 0.00 C ATOM 181 SG CYS A 15 -3.427 -2.400 -1.369 1.00 0.00 S ATOM 0 H CYS A 15 -2.744 -4.637 0.732 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.575 -6.136 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.302 -4.160 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.080 -4.140 -1.188 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.931 -2.361 -0.168 1.00 0.00 H new ATOM 186 N SER A 16 -1.528 -5.253 -2.969 1.00 0.00 N ATOM 187 CA SER A 16 -0.198 -5.072 -3.540 1.00 0.00 C ATOM 188 C SER A 16 -0.001 -3.634 -4.011 1.00 0.00 C ATOM 189 O SER A 16 -0.006 -3.355 -5.210 1.00 0.00 O ATOM 190 CB SER A 16 0.014 -6.037 -4.708 1.00 0.00 C ATOM 191 OG SER A 16 1.393 -6.198 -4.991 1.00 0.00 O ATOM 0 H SER A 16 -2.223 -5.612 -3.624 1.00 0.00 H new ATOM 0 HA SER A 16 0.537 -5.286 -2.764 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.427 -7.005 -4.469 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.501 -5.662 -5.592 1.00 0.00 H new ATOM 0 HG SER A 16 1.503 -6.820 -5.740 1.00 0.00 H new ATOM 197 N PHE A 17 0.172 -2.724 -3.058 1.00 0.00 N ATOM 198 CA PHE A 17 0.370 -1.314 -3.373 1.00 0.00 C ATOM 199 C PHE A 17 1.836 -0.922 -3.214 1.00 0.00 C ATOM 200 O PHE A 17 2.409 -1.043 -2.131 1.00 0.00 O ATOM 201 CB PHE A 17 -0.505 -0.440 -2.472 1.00 0.00 C ATOM 202 CG PHE A 17 -0.114 1.010 -2.481 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.485 1.834 -3.531 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.625 1.548 -1.440 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.126 3.169 -3.542 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.987 2.883 -1.445 1.00 0.00 C ATOM 207 CZ PHE A 17 0.610 3.694 -2.497 1.00 0.00 C ATOM 0 H PHE A 17 0.179 -2.938 -2.061 1.00 0.00 H new ATOM 0 HA PHE A 17 0.081 -1.155 -4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.544 -0.530 -2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.451 -0.816 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.061 1.429 -4.350 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.922 0.918 -0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.421 3.801 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.563 3.290 -0.628 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.890 4.737 -2.503 1.00 0.00 H new ATOM 217 N THR A 18 2.438 -0.451 -4.302 1.00 0.00 N ATOM 218 CA THR A 18 3.837 -0.043 -4.285 1.00 0.00 C ATOM 219 C THR A 18 3.969 1.470 -4.418 1.00 0.00 C ATOM 220 O THR A 18 3.310 2.089 -5.254 1.00 0.00 O ATOM 221 CB THR A 18 4.633 -0.718 -5.417 1.00 0.00 C ATOM 222 OG1 THR A 18 4.114 -0.315 -6.689 1.00 0.00 O ATOM 223 CG2 THR A 18 4.570 -2.233 -5.295 1.00 0.00 C ATOM 0 H THR A 18 1.978 -0.343 -5.206 1.00 0.00 H new ATOM 0 HA THR A 18 4.247 -0.358 -3.325 1.00 0.00 H new ATOM 0 HB THR A 18 5.674 -0.406 -5.334 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.627 -0.747 -7.403 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.140 -2.687 -6.106 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.993 -2.539 -4.338 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.532 -2.560 -5.353 1.00 0.00 H new ATOM 231 N CYS A 19 4.825 2.059 -3.590 1.00 0.00 N ATOM 232 CA CYS A 19 5.044 3.501 -3.615 1.00 0.00 C ATOM 233 C CYS A 19 6.418 3.852 -3.056 1.00 0.00 C ATOM 234 O CYS A 19 7.163 2.976 -2.613 1.00 0.00 O ATOM 235 CB CYS A 19 3.956 4.217 -2.814 1.00 0.00 C ATOM 236 SG CYS A 19 3.581 5.884 -3.404 1.00 0.00 S ATOM 0 H CYS A 19 5.379 1.560 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 19 4.999 3.832 -4.652 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.045 3.619 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.266 4.274 -1.771 1.00 0.00 H new ATOM 0 HG CYS A 19 3.248 6.636 -2.397 1.00 0.00 H new ATOM 242 N LEU A 20 6.750 5.138 -3.080 1.00 0.00 N ATOM 243 CA LEU A 20 8.037 5.606 -2.577 1.00 0.00 C ATOM 244 C LEU A 20 7.846 6.647 -1.478 1.00 0.00 C ATOM 245 O LEU A 20 8.128 7.829 -1.674 1.00 0.00 O ATOM 246 CB LEU A 20 8.868 6.198 -3.717 1.00 0.00 C ATOM 247 CG LEU A 20 9.118 5.278 -4.913 1.00 0.00 C ATOM 248 CD1 LEU A 20 7.908 5.261 -5.834 1.00 0.00 C ATOM 249 CD2 LEU A 20 10.362 5.716 -5.672 1.00 0.00 C ATOM 0 H LEU A 20 6.146 5.876 -3.442 1.00 0.00 H new ATOM 0 HA LEU A 20 8.567 4.752 -2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.368 7.098 -4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.832 6.507 -3.314 1.00 0.00 H new ATOM 0 HG LEU A 20 9.281 4.266 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.104 4.601 -6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.038 4.900 -5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.714 6.270 -6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.524 5.050 -6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.228 6.736 -6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.226 5.676 -5.009 1.00 0.00 H new ATOM 261 N SER A 21 7.368 6.198 -0.322 1.00 0.00 N ATOM 262 CA SER A 21 7.138 7.091 0.808 1.00 0.00 C ATOM 263 C SER A 21 6.709 6.305 2.043 1.00 0.00 C ATOM 264 O SER A 21 5.942 5.346 1.948 1.00 0.00 O ATOM 265 CB SER A 21 6.072 8.131 0.455 1.00 0.00 C ATOM 266 OG SER A 21 5.670 8.858 1.603 1.00 0.00 O ATOM 0 H SER A 21 7.133 5.222 -0.143 1.00 0.00 H new ATOM 0 HA SER A 21 8.074 7.603 1.032 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.464 8.818 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.208 7.635 0.013 1.00 0.00 H new ATOM 0 HG SER A 21 5.400 9.762 1.339 1.00 0.00 H new ATOM 272 N LYS A 22 7.209 6.718 3.202 1.00 0.00 N ATOM 273 CA LYS A 22 6.878 6.055 4.458 1.00 0.00 C ATOM 274 C LYS A 22 5.490 6.464 4.940 1.00 0.00 C ATOM 275 O LYS A 22 4.627 5.617 5.168 1.00 0.00 O ATOM 276 CB LYS A 22 7.920 6.392 5.527 1.00 0.00 C ATOM 277 CG LYS A 22 8.040 5.338 6.614 1.00 0.00 C ATOM 278 CD LYS A 22 9.313 5.515 7.424 1.00 0.00 C ATOM 279 CE LYS A 22 10.528 4.990 6.675 1.00 0.00 C ATOM 280 NZ LYS A 22 10.448 3.520 6.449 1.00 0.00 N ATOM 0 H LYS A 22 7.845 7.509 3.298 1.00 0.00 H new ATOM 0 HA LYS A 22 6.881 4.979 4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.891 6.520 5.048 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.662 7.347 5.985 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.176 5.396 7.276 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.030 4.346 6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.455 6.571 7.655 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.216 4.991 8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.612 5.501 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.431 5.222 7.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.405 3.138 6.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.014 3.065 7.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.869 3.329 5.606 1.00 0.00 H new ATOM 294 N GLY A 23 5.281 7.768 5.092 1.00 0.00 N ATOM 295 CA GLY A 23 3.995 8.266 5.544 1.00 0.00 C ATOM 296 C GLY A 23 2.852 7.806 4.661 1.00 0.00 C ATOM 297 O GLY A 23 1.774 7.470 5.153 1.00 0.00 O ATOM 0 H GLY A 23 5.980 8.489 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.818 7.931 6.566 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.018 9.356 5.565 1.00 0.00 H new ATOM 301 N HIS A 24 3.085 7.791 3.353 1.00 0.00 N ATOM 302 CA HIS A 24 2.066 7.369 2.399 1.00 0.00 C ATOM 303 C HIS A 24 1.405 6.070 2.849 1.00 0.00 C ATOM 304 O HIS A 24 0.180 5.990 2.959 1.00 0.00 O ATOM 305 CB HIS A 24 2.680 7.187 1.010 1.00 0.00 C ATOM 306 CG HIS A 24 2.674 8.437 0.185 1.00 0.00 C ATOM 307 ND1 HIS A 24 2.612 8.428 -1.193 1.00 0.00 N ATOM 308 CD2 HIS A 24 2.720 9.739 0.550 1.00 0.00 C ATOM 309 CE1 HIS A 24 2.622 9.671 -1.640 1.00 0.00 C ATOM 310 NE2 HIS A 24 2.687 10.486 -0.602 1.00 0.00 N ATOM 0 H HIS A 24 3.971 8.066 2.929 1.00 0.00 H new ATOM 0 HA HIS A 24 1.304 8.147 2.352 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.707 6.838 1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.133 6.408 0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.773 10.120 1.559 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.584 9.970 -2.677 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.709 11.505 -0.649 1.00 0.00 H new ATOM 318 N LEU A 25 2.221 5.055 3.108 1.00 0.00 N ATOM 319 CA LEU A 25 1.716 3.758 3.546 1.00 0.00 C ATOM 320 C LEU A 25 0.529 3.927 4.489 1.00 0.00 C ATOM 321 O LEU A 25 -0.560 3.412 4.233 1.00 0.00 O ATOM 322 CB LEU A 25 2.824 2.964 4.240 1.00 0.00 C ATOM 323 CG LEU A 25 2.390 1.675 4.938 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.968 0.631 3.916 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.512 1.141 5.816 1.00 0.00 C ATOM 0 H LEU A 25 3.236 5.105 3.022 1.00 0.00 H new ATOM 0 HA LEU A 25 1.382 3.209 2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.583 2.714 3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.299 3.611 4.978 1.00 0.00 H new ATOM 0 HG LEU A 25 1.533 1.899 5.573 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.662 -0.280 4.431 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.133 1.013 3.329 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.806 0.410 3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.186 0.223 6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.388 0.933 5.201 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.768 1.884 6.572 1.00 0.00 H new ATOM 337 N LYS A 26 0.746 4.653 5.581 1.00 0.00 N ATOM 338 CA LYS A 26 -0.306 4.894 6.562 1.00 0.00 C ATOM 339 C LYS A 26 -1.541 5.493 5.898 1.00 0.00 C ATOM 340 O LYS A 26 -2.631 4.923 5.962 1.00 0.00 O ATOM 341 CB LYS A 26 0.200 5.829 7.662 1.00 0.00 C ATOM 342 CG LYS A 26 1.371 5.266 8.449 1.00 0.00 C ATOM 343 CD LYS A 26 0.910 4.268 9.498 1.00 0.00 C ATOM 344 CE LYS A 26 0.601 4.953 10.821 1.00 0.00 C ATOM 345 NZ LYS A 26 0.367 3.969 11.914 1.00 0.00 N ATOM 0 H LYS A 26 1.642 5.085 5.809 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.582 3.937 7.006 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.497 6.777 7.213 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.618 6.044 8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.070 4.782 7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.911 6.080 8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.022 3.747 9.141 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.683 3.514 9.649 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.429 5.608 11.093 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.280 5.584 10.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.160 4.475 12.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.439 3.360 11.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.217 3.383 12.041 1.00 0.00 H new ATOM 359 N VAL A 27 -1.365 6.647 5.261 1.00 0.00 N ATOM 360 CA VAL A 27 -2.465 7.322 4.584 1.00 0.00 C ATOM 361 C VAL A 27 -3.267 6.346 3.731 1.00 0.00 C ATOM 362 O VAL A 27 -4.490 6.262 3.848 1.00 0.00 O ATOM 363 CB VAL A 27 -1.955 8.469 3.690 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.115 9.147 2.978 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.163 9.473 4.514 1.00 0.00 C ATOM 0 H VAL A 27 -0.471 7.133 5.200 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.109 7.735 5.361 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.291 8.050 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.736 9.954 2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.636 8.419 2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.806 9.555 3.716 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.810 10.276 3.868 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.802 9.888 5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.309 8.974 4.972 1.00 0.00 H new ATOM 375 N HIS A 28 -2.571 5.608 2.872 1.00 0.00 N ATOM 376 CA HIS A 28 -3.218 4.636 1.999 1.00 0.00 C ATOM 377 C HIS A 28 -4.231 3.799 2.774 1.00 0.00 C ATOM 378 O HIS A 28 -5.438 3.904 2.551 1.00 0.00 O ATOM 379 CB HIS A 28 -2.174 3.724 1.353 1.00 0.00 C ATOM 380 CG HIS A 28 -2.755 2.483 0.749 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.206 2.419 -0.553 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.956 1.252 1.276 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.660 1.203 -0.800 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.520 0.476 0.293 1.00 0.00 N ATOM 0 H HIS A 28 -1.559 5.665 2.762 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.746 5.182 1.217 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.645 4.281 0.580 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.436 3.442 2.104 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.717 0.939 2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.075 0.862 -1.737 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.787 -0.503 0.392 1.00 0.00 H new ATOM 392 N ILE A 29 -3.733 2.970 3.685 1.00 0.00 N ATOM 393 CA ILE A 29 -4.595 2.116 4.493 1.00 0.00 C ATOM 394 C ILE A 29 -5.662 2.935 5.212 1.00 0.00 C ATOM 395 O ILE A 29 -6.748 2.436 5.505 1.00 0.00 O ATOM 396 CB ILE A 29 -3.785 1.322 5.534 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.674 0.524 4.848 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.699 0.398 6.324 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.681 -0.083 5.814 1.00 0.00 C ATOM 0 H ILE A 29 -2.737 2.871 3.882 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.076 1.417 3.809 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.325 2.025 6.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.123 -0.272 4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.143 1.177 4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.111 -0.156 7.056 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.456 0.989 6.839 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.185 -0.302 5.644 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.922 -0.634 5.258 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.204 0.709 6.391 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.200 -0.762 6.490 1.00 0.00 H new ATOM 411 N GLU A 30 -5.344 4.195 5.491 1.00 0.00 N ATOM 412 CA GLU A 30 -6.277 5.084 6.175 1.00 0.00 C ATOM 413 C GLU A 30 -7.505 5.353 5.311 1.00 0.00 C ATOM 414 O GLU A 30 -8.610 5.533 5.822 1.00 0.00 O ATOM 415 CB GLU A 30 -5.590 6.404 6.531 1.00 0.00 C ATOM 416 CG GLU A 30 -6.162 7.073 7.770 1.00 0.00 C ATOM 417 CD GLU A 30 -6.324 6.110 8.930 1.00 0.00 C ATOM 418 OE1 GLU A 30 -5.392 5.319 9.180 1.00 0.00 O ATOM 419 OE2 GLU A 30 -7.385 6.150 9.588 1.00 0.00 O ATOM 0 H GLU A 30 -4.449 4.623 5.255 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.601 4.593 7.092 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.527 6.220 6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.676 7.088 5.687 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.508 7.892 8.071 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.130 7.511 7.528 1.00 0.00 H new ATOM 426 N ARG A 31 -7.302 5.381 3.997 1.00 0.00 N ATOM 427 CA ARG A 31 -8.392 5.630 3.061 1.00 0.00 C ATOM 428 C ARG A 31 -8.482 4.515 2.023 1.00 0.00 C ATOM 429 O ARG A 31 -8.918 4.739 0.893 1.00 0.00 O ATOM 430 CB ARG A 31 -8.194 6.977 2.363 1.00 0.00 C ATOM 431 CG ARG A 31 -6.803 7.162 1.779 1.00 0.00 C ATOM 432 CD ARG A 31 -6.728 6.655 0.348 1.00 0.00 C ATOM 433 NE ARG A 31 -7.652 7.363 -0.533 1.00 0.00 N ATOM 434 CZ ARG A 31 -7.498 7.441 -1.850 1.00 0.00 C ATOM 435 NH1 ARG A 31 -6.462 6.857 -2.436 1.00 0.00 N ATOM 436 NH2 ARG A 31 -8.383 8.104 -2.585 1.00 0.00 N ATOM 0 H ARG A 31 -6.393 5.234 3.557 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.325 5.654 3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.930 7.075 1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.389 7.778 3.076 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.533 8.218 1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.076 6.631 2.393 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.710 6.772 -0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.954 5.589 0.329 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.460 7.823 -0.114 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.780 6.346 -1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.347 6.919 -3.448 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.182 8.554 -2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.264 8.163 -3.596 1.00 0.00 H new ATOM 450 N VAL A 32 -8.067 3.315 2.414 1.00 0.00 N ATOM 451 CA VAL A 32 -8.102 2.165 1.518 1.00 0.00 C ATOM 452 C VAL A 32 -8.666 0.936 2.222 1.00 0.00 C ATOM 453 O VAL A 32 -9.449 0.181 1.645 1.00 0.00 O ATOM 454 CB VAL A 32 -6.698 1.833 0.976 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.664 0.422 0.410 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.281 2.849 -0.077 1.00 0.00 C ATOM 0 H VAL A 32 -7.703 3.113 3.345 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.752 2.433 0.685 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.987 1.885 1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.665 0.206 0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.918 -0.291 1.195 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.385 0.339 -0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.287 2.600 -0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.993 2.831 -0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.264 3.845 0.365 1.00 0.00 H new ATOM 466 N HIS A 33 -8.263 0.741 3.474 1.00 0.00 N ATOM 467 CA HIS A 33 -8.730 -0.396 4.258 1.00 0.00 C ATOM 468 C HIS A 33 -9.374 0.069 5.560 1.00 0.00 C ATOM 469 O HIS A 33 -10.545 -0.208 5.820 1.00 0.00 O ATOM 470 CB HIS A 33 -7.569 -1.345 4.561 1.00 0.00 C ATOM 471 CG HIS A 33 -6.814 -1.775 3.341 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.422 -2.330 2.236 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.491 -1.727 3.057 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.507 -2.607 1.324 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.327 -2.250 1.798 1.00 0.00 N ATOM 0 H HIS A 33 -7.615 1.355 3.966 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.480 -0.926 3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.881 -0.856 5.251 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.956 -2.228 5.069 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.711 -1.348 3.700 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.692 -3.050 0.356 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.438 -2.347 1.308 1.00 0.00 H new