USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 -126:sc= 0.0499 USER MOD Set 1.2: A 15 CYS SG : rot -109:sc= -1.68 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -8.82! C(o=-15!,f=-16!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -4.31! C(o=-15!,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 19 CYS SG : rot 19:sc= 0.00765 USER MOD Single : A 21 SER OG : rot 38:sc= 0.802 USER MOD Single : A 22 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.48!) USER MOD Single : A 24 HIS : no HD1:sc= -0.365 X(o=-0.37,f=-0.8) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.706 -2.675 2.077 1.00 0.00 N ATOM 124 CA ALA A 11 4.677 -2.828 1.057 1.00 0.00 C ATOM 125 C ALA A 11 3.395 -3.401 1.652 1.00 0.00 C ATOM 126 O ALA A 11 3.405 -4.473 2.257 1.00 0.00 O ATOM 127 CB ALA A 11 5.180 -3.716 -0.072 1.00 0.00 C ATOM 0 HA ALA A 11 4.450 -1.841 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.401 -3.821 -0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.064 -3.265 -0.523 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.436 -4.698 0.324 1.00 0.00 H new ATOM 133 N CYS A 12 2.293 -2.680 1.476 1.00 0.00 N ATOM 134 CA CYS A 12 1.003 -3.115 1.997 1.00 0.00 C ATOM 135 C CYS A 12 0.657 -4.514 1.494 1.00 0.00 C ATOM 136 O CYS A 12 0.613 -4.757 0.288 1.00 0.00 O ATOM 137 CB CYS A 12 -0.094 -2.129 1.590 1.00 0.00 C ATOM 138 SG CYS A 12 -1.787 -2.757 1.835 1.00 0.00 S ATOM 0 H CYS A 12 2.268 -1.791 0.976 1.00 0.00 H new ATOM 0 HA CYS A 12 1.070 -3.145 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.028 -1.210 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.037 -1.869 0.540 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.453 -2.653 0.724 1.00 0.00 H new ATOM 143 N ASP A 13 0.413 -5.428 2.426 1.00 0.00 N ATOM 144 CA ASP A 13 0.070 -6.802 2.078 1.00 0.00 C ATOM 145 C ASP A 13 -1.388 -6.904 1.641 1.00 0.00 C ATOM 146 O ASP A 13 -1.705 -7.570 0.655 1.00 0.00 O ATOM 147 CB ASP A 13 0.326 -7.731 3.266 1.00 0.00 C ATOM 148 CG ASP A 13 1.781 -8.141 3.378 1.00 0.00 C ATOM 149 OD1 ASP A 13 2.582 -7.347 3.914 1.00 0.00 O ATOM 150 OD2 ASP A 13 2.118 -9.257 2.931 1.00 0.00 O ATOM 0 H ASP A 13 0.446 -5.243 3.428 1.00 0.00 H new ATOM 0 HA ASP A 13 0.702 -7.108 1.245 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.020 -7.232 4.186 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.293 -8.623 3.166 1.00 0.00 H new ATOM 155 N TYR A 14 -2.269 -6.242 2.381 1.00 0.00 N ATOM 156 CA TYR A 14 -3.694 -6.261 2.072 1.00 0.00 C ATOM 157 C TYR A 14 -3.926 -6.178 0.566 1.00 0.00 C ATOM 158 O TYR A 14 -4.712 -6.942 0.004 1.00 0.00 O ATOM 159 CB TYR A 14 -4.405 -5.102 2.773 1.00 0.00 C ATOM 160 CG TYR A 14 -4.405 -5.215 4.280 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.428 -5.879 4.947 1.00 0.00 C ATOM 162 CD2 TYR A 14 -3.382 -4.659 5.038 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.432 -5.983 6.325 1.00 0.00 C ATOM 164 CE2 TYR A 14 -3.377 -4.760 6.416 1.00 0.00 C ATOM 165 CZ TYR A 14 -4.405 -5.423 7.055 1.00 0.00 C ATOM 166 OH TYR A 14 -4.405 -5.526 8.427 1.00 0.00 O ATOM 0 H TYR A 14 -2.022 -5.685 3.199 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.106 -7.203 2.434 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.925 -4.166 2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.435 -5.052 2.421 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.233 -6.321 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.576 -4.139 4.541 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.236 -6.500 6.828 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.573 -4.323 6.990 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.611 -5.079 8.789 1.00 0.00 H new ATOM 176 N CYS A 15 -3.237 -5.246 -0.082 1.00 0.00 N ATOM 177 CA CYS A 15 -3.365 -5.061 -1.522 1.00 0.00 C ATOM 178 C CYS A 15 -1.994 -5.039 -2.193 1.00 0.00 C ATOM 179 O CYS A 15 -0.965 -4.963 -1.522 1.00 0.00 O ATOM 180 CB CYS A 15 -4.114 -3.762 -1.826 1.00 0.00 C ATOM 181 SG CYS A 15 -3.158 -2.252 -1.473 1.00 0.00 S ATOM 0 H CYS A 15 -2.583 -4.606 0.368 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.932 -5.902 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.402 -3.759 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.035 -3.741 -1.243 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.660 -1.654 -0.434 1.00 0.00 H new ATOM 186 N SER A 16 -1.990 -5.107 -3.520 1.00 0.00 N ATOM 187 CA SER A 16 -0.746 -5.099 -4.281 1.00 0.00 C ATOM 188 C SER A 16 -0.312 -3.671 -4.598 1.00 0.00 C ATOM 189 O SER A 16 0.158 -3.383 -5.699 1.00 0.00 O ATOM 190 CB SER A 16 -0.912 -5.894 -5.578 1.00 0.00 C ATOM 191 OG SER A 16 0.338 -6.364 -6.052 1.00 0.00 O ATOM 0 H SER A 16 -2.833 -5.168 -4.090 1.00 0.00 H new ATOM 0 HA SER A 16 0.027 -5.568 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.580 -6.738 -5.408 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.379 -5.265 -6.336 1.00 0.00 H new ATOM 0 HG SER A 16 0.204 -6.870 -6.881 1.00 0.00 H new ATOM 197 N PHE A 17 -0.474 -2.781 -3.625 1.00 0.00 N ATOM 198 CA PHE A 17 -0.101 -1.382 -3.799 1.00 0.00 C ATOM 199 C PHE A 17 1.371 -1.165 -3.457 1.00 0.00 C ATOM 200 O PHE A 17 1.877 -1.703 -2.471 1.00 0.00 O ATOM 201 CB PHE A 17 -0.977 -0.485 -2.922 1.00 0.00 C ATOM 202 CG PHE A 17 -0.517 0.943 -2.877 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.679 1.773 -3.975 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.078 1.458 -1.736 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.255 3.088 -3.936 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.504 2.772 -1.691 1.00 0.00 C ATOM 207 CZ PHE A 17 0.336 3.588 -2.792 1.00 0.00 C ATOM 0 H PHE A 17 -0.861 -3.003 -2.708 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.256 -1.118 -4.845 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.001 -0.517 -3.293 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.993 -0.885 -1.908 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.142 1.388 -4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.210 0.825 -0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.386 3.724 -4.799 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.968 3.160 -0.796 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.666 4.616 -2.759 1.00 0.00 H new ATOM 217 N THR A 18 2.053 -0.374 -4.279 1.00 0.00 N ATOM 218 CA THR A 18 3.466 -0.086 -4.066 1.00 0.00 C ATOM 219 C THR A 18 3.708 1.413 -3.932 1.00 0.00 C ATOM 220 O THR A 18 3.156 2.210 -4.692 1.00 0.00 O ATOM 221 CB THR A 18 4.330 -0.634 -5.217 1.00 0.00 C ATOM 222 OG1 THR A 18 3.929 -0.040 -6.456 1.00 0.00 O ATOM 223 CG2 THR A 18 4.210 -2.147 -5.312 1.00 0.00 C ATOM 0 H THR A 18 1.649 0.079 -5.099 1.00 0.00 H new ATOM 0 HA THR A 18 3.753 -0.581 -3.138 1.00 0.00 H new ATOM 0 HB THR A 18 5.370 -0.381 -5.013 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.484 -0.392 -7.183 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.829 -2.510 -6.132 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.544 -2.598 -4.378 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.170 -2.419 -5.494 1.00 0.00 H new ATOM 231 N CYS A 19 4.535 1.789 -2.963 1.00 0.00 N ATOM 232 CA CYS A 19 4.850 3.194 -2.731 1.00 0.00 C ATOM 233 C CYS A 19 6.295 3.358 -2.269 1.00 0.00 C ATOM 234 O CYS A 19 6.877 2.447 -1.679 1.00 0.00 O ATOM 235 CB CYS A 19 3.899 3.786 -1.689 1.00 0.00 C ATOM 236 SG CYS A 19 4.134 3.134 -0.020 1.00 0.00 S ATOM 0 H CYS A 19 4.999 1.141 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 19 4.725 3.729 -3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.030 4.868 -1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.872 3.596 -2.001 1.00 0.00 H new ATOM 0 HG CYS A 19 5.314 2.596 0.074 1.00 0.00 H new ATOM 242 N LEU A 20 6.868 4.525 -2.541 1.00 0.00 N ATOM 243 CA LEU A 20 8.246 4.808 -2.155 1.00 0.00 C ATOM 244 C LEU A 20 8.302 5.917 -1.109 1.00 0.00 C ATOM 245 O LEU A 20 9.143 6.813 -1.184 1.00 0.00 O ATOM 246 CB LEU A 20 9.069 5.207 -3.382 1.00 0.00 C ATOM 247 CG LEU A 20 8.485 6.325 -4.247 1.00 0.00 C ATOM 248 CD1 LEU A 20 8.834 7.687 -3.667 1.00 0.00 C ATOM 249 CD2 LEU A 20 8.987 6.209 -5.679 1.00 0.00 C ATOM 0 H LEU A 20 6.400 5.290 -3.027 1.00 0.00 H new ATOM 0 HA LEU A 20 8.669 3.902 -1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 20 10.059 5.514 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.204 4.324 -4.007 1.00 0.00 H new ATOM 0 HG LEU A 20 7.400 6.223 -4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.410 8.470 -4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.425 7.769 -2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.918 7.799 -3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.561 7.013 -6.280 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.074 6.284 -5.691 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.685 5.247 -6.093 1.00 0.00 H new ATOM 261 N SER A 21 7.401 5.849 -0.134 1.00 0.00 N ATOM 262 CA SER A 21 7.346 6.848 0.927 1.00 0.00 C ATOM 263 C SER A 21 6.531 6.338 2.111 1.00 0.00 C ATOM 264 O SER A 21 5.338 6.061 1.986 1.00 0.00 O ATOM 265 CB SER A 21 6.740 8.150 0.399 1.00 0.00 C ATOM 266 OG SER A 21 7.744 9.007 -0.118 1.00 0.00 O ATOM 0 H SER A 21 6.699 5.113 -0.057 1.00 0.00 H new ATOM 0 HA SER A 21 8.364 7.040 1.265 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.012 7.926 -0.381 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.203 8.656 1.201 1.00 0.00 H new ATOM 0 HG SER A 21 8.424 8.473 -0.580 1.00 0.00 H new ATOM 272 N LYS A 22 7.184 6.217 3.262 1.00 0.00 N ATOM 273 CA LYS A 22 6.523 5.742 4.472 1.00 0.00 C ATOM 274 C LYS A 22 5.152 6.392 4.633 1.00 0.00 C ATOM 275 O LYS A 22 4.137 5.704 4.736 1.00 0.00 O ATOM 276 CB LYS A 22 7.386 6.038 5.700 1.00 0.00 C ATOM 277 CG LYS A 22 6.701 5.717 7.017 1.00 0.00 C ATOM 278 CD LYS A 22 6.482 4.223 7.182 1.00 0.00 C ATOM 279 CE LYS A 22 5.353 3.930 8.159 1.00 0.00 C ATOM 280 NZ LYS A 22 5.088 2.469 8.278 1.00 0.00 N ATOM 0 H LYS A 22 8.172 6.442 3.382 1.00 0.00 H new ATOM 0 HA LYS A 22 6.387 4.664 4.382 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.310 5.464 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.664 7.092 5.692 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.306 6.090 7.843 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.742 6.234 7.065 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.251 3.779 6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.401 3.756 7.536 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.607 4.334 9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.447 4.438 7.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.062 2.303 8.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.505 1.973 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.512 2.110 9.157 1.00 0.00 H new ATOM 294 N GLY A 23 5.130 7.721 4.652 1.00 0.00 N ATOM 295 CA GLY A 23 3.878 8.440 4.799 1.00 0.00 C ATOM 296 C GLY A 23 2.792 7.908 3.886 1.00 0.00 C ATOM 297 O GLY A 23 1.685 7.609 4.334 1.00 0.00 O ATOM 0 H GLY A 23 5.957 8.313 4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.543 8.372 5.834 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.042 9.496 4.586 1.00 0.00 H new ATOM 301 N HIS A 24 3.108 7.789 2.600 1.00 0.00 N ATOM 302 CA HIS A 24 2.150 7.289 1.621 1.00 0.00 C ATOM 303 C HIS A 24 1.439 6.044 2.142 1.00 0.00 C ATOM 304 O HIS A 24 0.219 5.918 2.025 1.00 0.00 O ATOM 305 CB HIS A 24 2.855 6.973 0.301 1.00 0.00 C ATOM 306 CG HIS A 24 1.945 7.008 -0.888 1.00 0.00 C ATOM 307 ND1 HIS A 24 2.377 7.330 -2.157 1.00 0.00 N ATOM 308 CD2 HIS A 24 0.619 6.756 -0.995 1.00 0.00 C ATOM 309 CE1 HIS A 24 1.356 7.277 -2.994 1.00 0.00 C ATOM 310 NE2 HIS A 24 0.278 6.931 -2.314 1.00 0.00 N ATOM 0 H HIS A 24 4.020 8.032 2.212 1.00 0.00 H new ATOM 0 HA HIS A 24 1.405 8.066 1.450 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.664 7.688 0.150 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.311 5.986 0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.046 6.471 -0.193 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.396 7.482 -4.054 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -0.657 6.813 -2.705 1.00 0.00 H new ATOM 318 N LEU A 25 2.209 5.127 2.717 1.00 0.00 N ATOM 319 CA LEU A 25 1.652 3.890 3.256 1.00 0.00 C ATOM 320 C LEU A 25 0.657 4.183 4.374 1.00 0.00 C ATOM 321 O LEU A 25 -0.428 3.602 4.423 1.00 0.00 O ATOM 322 CB LEU A 25 2.773 2.990 3.779 1.00 0.00 C ATOM 323 CG LEU A 25 2.332 1.787 4.614 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.487 0.838 3.779 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.543 1.063 5.186 1.00 0.00 C ATOM 0 H LEU A 25 3.220 5.216 2.822 1.00 0.00 H new ATOM 0 HA LEU A 25 1.126 3.376 2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.347 2.625 2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.449 3.597 4.381 1.00 0.00 H new ATOM 0 HG LEU A 25 1.723 2.148 5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.183 -0.012 4.390 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.601 1.361 3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.070 0.483 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.211 0.210 5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.177 0.715 4.371 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.109 1.746 5.820 1.00 0.00 H new ATOM 337 N LYS A 26 1.031 5.090 5.270 1.00 0.00 N ATOM 338 CA LYS A 26 0.170 5.464 6.386 1.00 0.00 C ATOM 339 C LYS A 26 -1.172 5.989 5.886 1.00 0.00 C ATOM 340 O LYS A 26 -2.229 5.506 6.291 1.00 0.00 O ATOM 341 CB LYS A 26 0.854 6.524 7.252 1.00 0.00 C ATOM 342 CG LYS A 26 0.389 6.523 8.697 1.00 0.00 C ATOM 343 CD LYS A 26 0.880 5.291 9.440 1.00 0.00 C ATOM 344 CE LYS A 26 -0.046 4.929 10.592 1.00 0.00 C ATOM 345 NZ LYS A 26 0.034 5.921 11.700 1.00 0.00 N ATOM 0 H LYS A 26 1.925 5.580 5.245 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.010 4.573 6.988 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.932 6.362 7.226 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.669 7.508 6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.753 7.420 9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.700 6.559 8.730 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.948 4.451 8.749 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.885 5.472 9.822 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.072 4.872 10.229 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.214 3.940 10.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.611 5.639 12.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.008 5.957 12.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.239 6.860 11.346 1.00 0.00 H new ATOM 359 N VAL A 27 -1.122 6.981 5.002 1.00 0.00 N ATOM 360 CA VAL A 27 -2.333 7.570 4.445 1.00 0.00 C ATOM 361 C VAL A 27 -3.091 6.562 3.588 1.00 0.00 C ATOM 362 O VAL A 27 -4.317 6.616 3.485 1.00 0.00 O ATOM 363 CB VAL A 27 -2.013 8.813 3.593 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.189 8.427 2.374 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.295 9.520 3.179 1.00 0.00 C ATOM 0 H VAL A 27 -0.255 7.393 4.657 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.956 7.867 5.288 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.424 9.504 4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.973 9.318 1.784 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.254 7.970 2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.749 7.717 1.766 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.050 10.396 2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.913 8.839 2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.842 9.832 4.069 1.00 0.00 H new ATOM 375 N HIS A 28 -2.353 5.642 2.975 1.00 0.00 N ATOM 376 CA HIS A 28 -2.955 4.620 2.127 1.00 0.00 C ATOM 377 C HIS A 28 -3.946 3.772 2.918 1.00 0.00 C ATOM 378 O HIS A 28 -5.135 3.732 2.600 1.00 0.00 O ATOM 379 CB HIS A 28 -1.871 3.726 1.522 1.00 0.00 C ATOM 380 CG HIS A 28 -2.400 2.446 0.952 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.825 2.322 -0.354 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.570 1.228 1.519 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.235 1.084 -0.565 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.090 0.400 0.555 1.00 0.00 N ATOM 0 H HIS A 28 -1.337 5.583 3.050 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.493 5.121 1.323 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.353 4.277 0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.132 3.495 2.289 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.823 3.069 -1.048 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.340 0.958 2.539 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.623 0.697 -1.496 1.00 0.00 H new ATOM 392 N ILE A 29 -3.449 3.096 3.948 1.00 0.00 N ATOM 393 CA ILE A 29 -4.292 2.251 4.784 1.00 0.00 C ATOM 394 C ILE A 29 -5.353 3.074 5.507 1.00 0.00 C ATOM 395 O ILE A 29 -6.450 2.588 5.778 1.00 0.00 O ATOM 396 CB ILE A 29 -3.459 1.480 5.826 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.335 0.703 5.138 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.349 0.540 6.625 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.361 0.067 6.105 1.00 0.00 C ATOM 0 H ILE A 29 -2.467 3.117 4.223 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.780 1.538 4.120 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.011 2.197 6.514 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.772 -0.074 4.511 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.790 1.377 4.477 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.746 0.002 7.357 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.117 1.117 7.141 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.823 -0.174 5.951 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.591 -0.467 5.548 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.896 0.841 6.715 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.893 -0.632 6.750 1.00 0.00 H new ATOM 411 N GLU A 30 -5.017 4.323 5.814 1.00 0.00 N ATOM 412 CA GLU A 30 -5.942 5.215 6.504 1.00 0.00 C ATOM 413 C GLU A 30 -7.310 5.208 5.828 1.00 0.00 C ATOM 414 O GLU A 30 -8.343 5.281 6.493 1.00 0.00 O ATOM 415 CB GLU A 30 -5.384 6.639 6.536 1.00 0.00 C ATOM 416 CG GLU A 30 -6.348 7.657 7.122 1.00 0.00 C ATOM 417 CD GLU A 30 -5.723 9.029 7.279 1.00 0.00 C ATOM 418 OE1 GLU A 30 -4.485 9.103 7.422 1.00 0.00 O ATOM 419 OE2 GLU A 30 -6.471 10.029 7.259 1.00 0.00 O ATOM 0 H GLU A 30 -4.112 4.740 5.596 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.059 4.856 7.526 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.463 6.646 7.118 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.122 6.941 5.522 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.225 7.733 6.480 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.694 7.306 8.094 1.00 0.00 H new ATOM 426 N ARG A 31 -7.308 5.121 4.502 1.00 0.00 N ATOM 427 CA ARG A 31 -8.548 5.106 3.735 1.00 0.00 C ATOM 428 C ARG A 31 -8.700 3.794 2.971 1.00 0.00 C ATOM 429 O ARG A 31 -9.713 3.105 3.093 1.00 0.00 O ATOM 430 CB ARG A 31 -8.583 6.284 2.759 1.00 0.00 C ATOM 431 CG ARG A 31 -7.348 6.382 1.879 1.00 0.00 C ATOM 432 CD ARG A 31 -7.215 7.764 1.259 1.00 0.00 C ATOM 433 NE ARG A 31 -7.907 7.858 -0.023 1.00 0.00 N ATOM 434 CZ ARG A 31 -8.125 9.005 -0.659 1.00 0.00 C ATOM 435 NH1 ARG A 31 -7.707 10.148 -0.133 1.00 0.00 N ATOM 436 NH2 ARG A 31 -8.763 9.009 -1.822 1.00 0.00 N ATOM 0 H ARG A 31 -6.461 5.060 3.936 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.379 5.197 4.434 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.465 6.193 2.125 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.691 7.210 3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.460 6.160 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.401 5.632 1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.619 8.509 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.160 7.998 1.119 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.242 6.996 -0.454 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.217 10.149 0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.875 11.027 -0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.087 8.132 -2.229 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.930 9.889 -2.309 1.00 0.00 H new ATOM 450 N VAL A 32 -7.686 3.455 2.181 1.00 0.00 N ATOM 451 CA VAL A 32 -7.706 2.225 1.397 1.00 0.00 C ATOM 452 C VAL A 32 -8.248 1.060 2.217 1.00 0.00 C ATOM 453 O VAL A 32 -9.050 0.263 1.728 1.00 0.00 O ATOM 454 CB VAL A 32 -6.299 1.866 0.882 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.328 0.544 0.130 1.00 0.00 C ATOM 456 CG2 VAL A 32 -5.756 2.979 -0.001 1.00 0.00 C ATOM 0 H VAL A 32 -6.841 4.014 2.067 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.363 2.402 0.545 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.634 1.755 1.738 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.326 0.306 -0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.673 -0.246 0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.006 0.624 -0.720 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.761 2.709 -0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.419 3.123 -0.854 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.698 3.903 0.573 1.00 0.00 H new ATOM 466 N HIS A 33 -7.805 0.965 3.467 1.00 0.00 N ATOM 467 CA HIS A 33 -8.247 -0.103 4.356 1.00 0.00 C ATOM 468 C HIS A 33 -8.602 0.448 5.733 1.00 0.00 C ATOM 469 O HIS A 33 -7.851 0.280 6.694 1.00 0.00 O ATOM 470 CB HIS A 33 -7.159 -1.170 4.486 1.00 0.00 C ATOM 471 CG HIS A 33 -6.561 -1.578 3.175 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.282 -2.212 2.184 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.304 -1.439 2.693 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.493 -2.446 1.150 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.287 -1.987 1.434 1.00 0.00 N ATOM 0 H HIS A 33 -7.140 1.615 3.887 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.140 -0.555 3.924 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.368 -0.794 5.135 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.580 -2.049 4.973 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.269 -2.461 2.241 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.469 -0.982 3.204 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.784 -2.930 0.230 1.00 0.00 H new