USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 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 21 SER OG : rot -130:sc= -0.981 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.785 K(o=-1.8,f=-1!) USER MOD Set 2.1: A 12 CYS SG : rot -60:sc= -0.547 USER MOD Set 2.2: A 15 CYS SG : rot -51:sc= -2.38 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -2.91 K(o=-14,f=-14!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -7.88! C(o=-14!,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= -0.157 USER MOD Single : A 19 CYS SG : rot 86:sc= 1.7 USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= -0.0536 (180deg=-0.411) USER MOD Single : A 26 LYS NZ :NH3+ -146:sc= -0.136 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.359 -2.258 1.725 1.00 0.00 N ATOM 124 CA ALA A 11 4.290 -2.345 0.738 1.00 0.00 C ATOM 125 C ALA A 11 2.986 -2.804 1.381 1.00 0.00 C ATOM 126 O ALA A 11 2.982 -3.686 2.240 1.00 0.00 O ATOM 127 CB ALA A 11 4.686 -3.288 -0.388 1.00 0.00 C ATOM 0 HA ALA A 11 4.130 -1.350 0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.878 -3.343 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.588 -2.916 -0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.876 -4.281 0.019 1.00 0.00 H new ATOM 133 N CYS A 12 1.879 -2.200 0.960 1.00 0.00 N ATOM 134 CA CYS A 12 0.568 -2.546 1.495 1.00 0.00 C ATOM 135 C CYS A 12 0.366 -4.058 1.505 1.00 0.00 C ATOM 136 O CYS A 12 0.686 -4.744 0.534 1.00 0.00 O ATOM 137 CB CYS A 12 -0.535 -1.879 0.670 1.00 0.00 C ATOM 138 SG CYS A 12 -2.162 -1.851 1.488 1.00 0.00 S ATOM 0 H CYS A 12 1.864 -1.468 0.250 1.00 0.00 H new ATOM 0 HA CYS A 12 0.515 -2.183 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.236 -0.855 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.628 -2.401 -0.282 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.549 -3.069 1.726 1.00 0.00 H new ATOM 143 N ASP A 13 -0.166 -4.571 2.609 1.00 0.00 N ATOM 144 CA ASP A 13 -0.412 -6.002 2.746 1.00 0.00 C ATOM 145 C ASP A 13 -1.734 -6.391 2.090 1.00 0.00 C ATOM 146 O ASP A 13 -1.777 -7.276 1.236 1.00 0.00 O ATOM 147 CB ASP A 13 -0.425 -6.399 4.223 1.00 0.00 C ATOM 148 CG ASP A 13 0.970 -6.500 4.807 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.568 -7.594 4.729 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.464 -5.486 5.343 1.00 0.00 O ATOM 0 H ASP A 13 -0.435 -4.017 3.422 1.00 0.00 H new ATOM 0 HA ASP A 13 0.394 -6.535 2.241 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.000 -5.666 4.788 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.933 -7.357 4.334 1.00 0.00 H new ATOM 155 N TYR A 14 -2.809 -5.725 2.497 1.00 0.00 N ATOM 156 CA TYR A 14 -4.132 -6.004 1.952 1.00 0.00 C ATOM 157 C TYR A 14 -4.079 -6.134 0.433 1.00 0.00 C ATOM 158 O TYR A 14 -4.635 -7.070 -0.142 1.00 0.00 O ATOM 159 CB TYR A 14 -5.112 -4.898 2.347 1.00 0.00 C ATOM 160 CG TYR A 14 -5.497 -4.923 3.809 1.00 0.00 C ATOM 161 CD1 TYR A 14 -6.542 -5.720 4.259 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.814 -4.150 4.740 1.00 0.00 C ATOM 163 CE1 TYR A 14 -6.897 -5.746 5.594 1.00 0.00 C ATOM 164 CE2 TYR A 14 -5.161 -4.170 6.077 1.00 0.00 C ATOM 165 CZ TYR A 14 -6.204 -4.969 6.499 1.00 0.00 C ATOM 166 OH TYR A 14 -6.553 -4.993 7.830 1.00 0.00 O ATOM 0 H TYR A 14 -2.790 -4.988 3.202 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.476 -6.951 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.668 -3.930 2.114 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.013 -4.990 1.741 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.086 -6.330 3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.998 -3.523 4.413 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.712 -6.371 5.927 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.619 -3.564 6.788 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.966 -4.391 8.333 1.00 0.00 H new ATOM 176 N CYS A 15 -3.405 -5.187 -0.212 1.00 0.00 N ATOM 177 CA CYS A 15 -3.277 -5.193 -1.664 1.00 0.00 C ATOM 178 C CYS A 15 -1.811 -5.140 -2.082 1.00 0.00 C ATOM 179 O CYS A 15 -0.922 -4.971 -1.246 1.00 0.00 O ATOM 180 CB CYS A 15 -4.034 -4.008 -2.269 1.00 0.00 C ATOM 181 SG CYS A 15 -3.197 -2.405 -2.055 1.00 0.00 S ATOM 0 H CYS A 15 -2.939 -4.405 0.249 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.709 -6.121 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.181 -4.190 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.024 -3.953 -1.815 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.876 -2.246 -0.805 1.00 0.00 H new ATOM 186 N SER A 16 -1.565 -5.285 -3.380 1.00 0.00 N ATOM 187 CA SER A 16 -0.206 -5.257 -3.908 1.00 0.00 C ATOM 188 C SER A 16 0.214 -3.832 -4.254 1.00 0.00 C ATOM 189 O SER A 16 0.809 -3.585 -5.302 1.00 0.00 O ATOM 190 CB SER A 16 -0.100 -6.147 -5.149 1.00 0.00 C ATOM 191 OG SER A 16 1.223 -6.623 -5.323 1.00 0.00 O ATOM 0 H SER A 16 -2.289 -5.423 -4.085 1.00 0.00 H new ATOM 0 HA SER A 16 0.464 -5.638 -3.137 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.784 -6.990 -5.055 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.407 -5.585 -6.031 1.00 0.00 H new ATOM 0 HG SER A 16 1.264 -7.190 -6.121 1.00 0.00 H new ATOM 197 N PHE A 17 -0.102 -2.897 -3.364 1.00 0.00 N ATOM 198 CA PHE A 17 0.241 -1.495 -3.573 1.00 0.00 C ATOM 199 C PHE A 17 1.580 -1.159 -2.924 1.00 0.00 C ATOM 200 O PHE A 17 1.849 -1.554 -1.789 1.00 0.00 O ATOM 201 CB PHE A 17 -0.855 -0.590 -3.006 1.00 0.00 C ATOM 202 CG PHE A 17 -0.540 0.874 -3.116 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.444 1.446 -2.325 1.00 0.00 C ATOM 204 CD2 PHE A 17 -1.227 1.679 -4.010 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.737 2.793 -2.424 1.00 0.00 C ATOM 206 CE2 PHE A 17 -0.938 3.027 -4.114 1.00 0.00 C ATOM 207 CZ PHE A 17 0.044 3.585 -3.319 1.00 0.00 C ATOM 0 H PHE A 17 -0.595 -3.085 -2.491 1.00 0.00 H new ATOM 0 HA PHE A 17 0.325 -1.324 -4.646 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.789 -0.793 -3.529 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.016 -0.841 -1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.988 0.832 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.997 1.249 -4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.507 3.226 -1.802 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.480 3.643 -4.816 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.270 4.638 -3.397 1.00 0.00 H new ATOM 217 N THR A 18 2.418 -0.428 -3.652 1.00 0.00 N ATOM 218 CA THR A 18 3.729 -0.040 -3.150 1.00 0.00 C ATOM 219 C THR A 18 4.095 1.370 -3.597 1.00 0.00 C ATOM 220 O THR A 18 3.619 1.848 -4.628 1.00 0.00 O ATOM 221 CB THR A 18 4.823 -1.016 -3.623 1.00 0.00 C ATOM 222 OG1 THR A 18 4.462 -2.359 -3.283 1.00 0.00 O ATOM 223 CG2 THR A 18 6.165 -0.671 -2.994 1.00 0.00 C ATOM 0 H THR A 18 2.211 -0.093 -4.593 1.00 0.00 H new ATOM 0 HA THR A 18 3.671 -0.069 -2.062 1.00 0.00 H new ATOM 0 HB THR A 18 4.914 -0.928 -4.706 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.162 -2.973 -3.589 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.922 -1.374 -3.343 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.451 0.341 -3.279 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.085 -0.733 -1.909 1.00 0.00 H new ATOM 231 N CYS A 19 4.942 2.033 -2.817 1.00 0.00 N ATOM 232 CA CYS A 19 5.371 3.390 -3.133 1.00 0.00 C ATOM 233 C CYS A 19 6.779 3.651 -2.609 1.00 0.00 C ATOM 234 O CYS A 19 7.275 2.928 -1.745 1.00 0.00 O ATOM 235 CB CYS A 19 4.395 4.407 -2.539 1.00 0.00 C ATOM 236 SG CYS A 19 3.021 4.838 -3.632 1.00 0.00 S ATOM 0 H CYS A 19 5.345 1.652 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 19 5.381 3.498 -4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.993 4.008 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.943 5.315 -2.286 1.00 0.00 H new ATOM 0 HG CYS A 19 2.062 3.972 -3.486 1.00 0.00 H new ATOM 242 N LEU A 20 7.419 4.689 -3.138 1.00 0.00 N ATOM 243 CA LEU A 20 8.772 5.045 -2.725 1.00 0.00 C ATOM 244 C LEU A 20 8.798 5.480 -1.263 1.00 0.00 C ATOM 245 O LEU A 20 9.642 5.033 -0.487 1.00 0.00 O ATOM 246 CB LEU A 20 9.319 6.165 -3.612 1.00 0.00 C ATOM 247 CG LEU A 20 10.841 6.292 -3.670 1.00 0.00 C ATOM 248 CD1 LEU A 20 11.402 6.615 -2.294 1.00 0.00 C ATOM 249 CD2 LEU A 20 11.463 5.014 -4.214 1.00 0.00 C ATOM 0 H LEU A 20 7.023 5.298 -3.853 1.00 0.00 H new ATOM 0 HA LEU A 20 9.403 4.163 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.948 6.012 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.908 7.112 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 20 11.092 7.111 -4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.487 6.702 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.982 7.557 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.140 5.818 -1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.547 5.123 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.203 4.178 -3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.086 4.825 -5.219 1.00 0.00 H new ATOM 261 N SER A 21 7.866 6.354 -0.894 1.00 0.00 N ATOM 262 CA SER A 21 7.783 6.851 0.474 1.00 0.00 C ATOM 263 C SER A 21 6.917 5.935 1.333 1.00 0.00 C ATOM 264 O SER A 21 5.881 5.441 0.887 1.00 0.00 O ATOM 265 CB SER A 21 7.214 8.271 0.489 1.00 0.00 C ATOM 266 OG SER A 21 5.835 8.272 0.162 1.00 0.00 O ATOM 0 H SER A 21 7.158 6.732 -1.524 1.00 0.00 H new ATOM 0 HA SER A 21 8.790 6.866 0.891 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.357 8.713 1.475 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.760 8.892 -0.221 1.00 0.00 H new ATOM 0 HG SER A 21 5.665 8.936 -0.538 1.00 0.00 H new ATOM 272 N LYS A 22 7.350 5.711 2.569 1.00 0.00 N ATOM 273 CA LYS A 22 6.616 4.855 3.494 1.00 0.00 C ATOM 274 C LYS A 22 5.484 5.626 4.167 1.00 0.00 C ATOM 275 O LYS A 22 4.342 5.169 4.197 1.00 0.00 O ATOM 276 CB LYS A 22 7.561 4.287 4.555 1.00 0.00 C ATOM 277 CG LYS A 22 6.866 3.412 5.583 1.00 0.00 C ATOM 278 CD LYS A 22 7.867 2.683 6.464 1.00 0.00 C ATOM 279 CE LYS A 22 8.246 3.513 7.681 1.00 0.00 C ATOM 280 NZ LYS A 22 7.104 3.668 8.624 1.00 0.00 N ATOM 0 H LYS A 22 8.206 6.111 2.954 1.00 0.00 H new ATOM 0 HA LYS A 22 6.184 4.033 2.924 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.340 3.705 4.062 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.056 5.112 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.214 4.026 6.204 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.231 2.686 5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.444 1.732 6.788 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.762 2.453 5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.082 3.040 8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.586 4.497 7.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.466 3.862 9.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.503 4.458 8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.544 2.792 8.638 1.00 0.00 H new ATOM 294 N GLY A 23 5.809 6.798 4.704 1.00 0.00 N ATOM 295 CA GLY A 23 4.809 7.613 5.367 1.00 0.00 C ATOM 296 C GLY A 23 3.502 7.666 4.600 1.00 0.00 C ATOM 297 O GLY A 23 2.424 7.588 5.189 1.00 0.00 O ATOM 0 H GLY A 23 6.747 7.197 4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.625 7.216 6.365 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.194 8.625 5.492 1.00 0.00 H new ATOM 301 N HIS A 24 3.598 7.801 3.281 1.00 0.00 N ATOM 302 CA HIS A 24 2.414 7.865 2.431 1.00 0.00 C ATOM 303 C HIS A 24 1.553 6.617 2.603 1.00 0.00 C ATOM 304 O HIS A 24 0.343 6.709 2.811 1.00 0.00 O ATOM 305 CB HIS A 24 2.820 8.021 0.965 1.00 0.00 C ATOM 306 CG HIS A 24 3.211 9.420 0.598 1.00 0.00 C ATOM 307 ND1 HIS A 24 2.732 10.065 -0.523 1.00 0.00 N ATOM 308 CD2 HIS A 24 4.039 10.297 1.211 1.00 0.00 C ATOM 309 CE1 HIS A 24 3.250 11.279 -0.584 1.00 0.00 C ATOM 310 NE2 HIS A 24 4.047 11.445 0.457 1.00 0.00 N ATOM 0 H HIS A 24 4.483 7.868 2.778 1.00 0.00 H new ATOM 0 HA HIS A 24 1.828 8.733 2.732 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.654 7.352 0.754 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.991 7.706 0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.591 10.126 2.123 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.055 12.011 -1.354 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.581 12.288 0.666 1.00 0.00 H new ATOM 318 N LEU A 25 2.185 5.452 2.514 1.00 0.00 N ATOM 319 CA LEU A 25 1.477 4.185 2.659 1.00 0.00 C ATOM 320 C LEU A 25 0.465 4.253 3.797 1.00 0.00 C ATOM 321 O LEU A 25 -0.580 3.603 3.754 1.00 0.00 O ATOM 322 CB LEU A 25 2.471 3.049 2.912 1.00 0.00 C ATOM 323 CG LEU A 25 1.870 1.726 3.389 1.00 0.00 C ATOM 324 CD1 LEU A 25 0.957 1.140 2.323 1.00 0.00 C ATOM 325 CD2 LEU A 25 2.971 0.741 3.751 1.00 0.00 C ATOM 0 H LEU A 25 3.186 5.358 2.342 1.00 0.00 H new ATOM 0 HA LEU A 25 0.939 3.990 1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.022 2.863 1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.195 3.385 3.654 1.00 0.00 H new ATOM 0 HG LEU A 25 1.275 1.919 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.538 0.199 2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.149 1.840 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.529 0.961 1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.525 -0.195 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.593 0.552 2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.585 1.159 4.549 1.00 0.00 H new ATOM 337 N LYS A 26 0.779 5.048 4.815 1.00 0.00 N ATOM 338 CA LYS A 26 -0.104 5.206 5.964 1.00 0.00 C ATOM 339 C LYS A 26 -1.475 5.714 5.531 1.00 0.00 C ATOM 340 O LYS A 26 -2.499 5.096 5.826 1.00 0.00 O ATOM 341 CB LYS A 26 0.513 6.173 6.978 1.00 0.00 C ATOM 342 CG LYS A 26 1.810 5.669 7.587 1.00 0.00 C ATOM 343 CD LYS A 26 2.676 6.816 8.080 1.00 0.00 C ATOM 344 CE LYS A 26 2.250 7.283 9.463 1.00 0.00 C ATOM 345 NZ LYS A 26 1.006 8.101 9.414 1.00 0.00 N ATOM 0 H LYS A 26 1.640 5.593 4.867 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.229 4.229 6.431 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.698 7.129 6.489 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.206 6.357 7.776 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.587 4.997 8.416 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.360 5.089 6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.719 6.500 8.107 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.613 7.648 7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.090 6.417 10.105 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.052 7.869 9.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.044 8.836 10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.922 8.550 8.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.181 7.489 9.579 1.00 0.00 H new ATOM 359 N VAL A 27 -1.489 6.842 4.828 1.00 0.00 N ATOM 360 CA VAL A 27 -2.735 7.431 4.352 1.00 0.00 C ATOM 361 C VAL A 27 -3.542 6.426 3.538 1.00 0.00 C ATOM 362 O VAL A 27 -4.769 6.379 3.629 1.00 0.00 O ATOM 363 CB VAL A 27 -2.472 8.680 3.489 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.779 9.250 2.961 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.708 9.726 4.287 1.00 0.00 C ATOM 0 H VAL A 27 -0.651 7.366 4.575 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.305 7.721 5.235 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.860 8.388 2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.573 10.131 2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.283 8.500 2.352 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.419 9.528 3.798 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.530 10.602 3.663 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.292 10.015 5.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.753 9.311 4.610 1.00 0.00 H new ATOM 375 N HIS A 28 -2.845 5.622 2.740 1.00 0.00 N ATOM 376 CA HIS A 28 -3.497 4.616 1.910 1.00 0.00 C ATOM 377 C HIS A 28 -4.387 3.709 2.754 1.00 0.00 C ATOM 378 O HIS A 28 -5.614 3.766 2.660 1.00 0.00 O ATOM 379 CB HIS A 28 -2.452 3.779 1.171 1.00 0.00 C ATOM 380 CG HIS A 28 -3.042 2.685 0.336 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.481 2.877 -0.957 1.00 0.00 N ATOM 382 CD2 HIS A 28 -3.264 1.379 0.617 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.949 1.738 -1.435 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.828 0.813 -0.500 1.00 0.00 N ATOM 0 H HIS A 28 -1.829 5.648 2.651 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.121 5.132 1.180 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.860 4.434 0.532 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.769 3.341 1.899 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.039 0.876 1.546 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.361 1.589 -2.422 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -4.108 -0.163 -0.593 1.00 0.00 H new ATOM 392 N ILE A 29 -3.762 2.873 3.576 1.00 0.00 N ATOM 393 CA ILE A 29 -4.498 1.955 4.436 1.00 0.00 C ATOM 394 C ILE A 29 -5.428 2.711 5.379 1.00 0.00 C ATOM 395 O ILE A 29 -6.558 2.288 5.622 1.00 0.00 O ATOM 396 CB ILE A 29 -3.545 1.077 5.268 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.869 0.033 4.377 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.302 0.401 6.403 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.700 -0.661 5.040 1.00 0.00 C ATOM 0 H ILE A 29 -2.748 2.813 3.665 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.090 1.315 3.781 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.773 1.714 5.700 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.606 -0.714 4.084 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.524 0.516 3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.615 -0.216 6.982 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.741 1.160 7.050 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.093 -0.226 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.270 -1.387 4.351 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.944 0.077 5.309 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.043 -1.173 5.939 1.00 0.00 H new ATOM 411 N GLU A 30 -4.945 3.832 5.905 1.00 0.00 N ATOM 412 CA GLU A 30 -5.735 4.647 6.821 1.00 0.00 C ATOM 413 C GLU A 30 -7.197 4.693 6.386 1.00 0.00 C ATOM 414 O GLU A 30 -8.104 4.607 7.213 1.00 0.00 O ATOM 415 CB GLU A 30 -5.168 6.067 6.893 1.00 0.00 C ATOM 416 CG GLU A 30 -3.965 6.196 7.812 1.00 0.00 C ATOM 417 CD GLU A 30 -4.355 6.533 9.238 1.00 0.00 C ATOM 418 OE1 GLU A 30 -4.963 7.603 9.450 1.00 0.00 O ATOM 419 OE2 GLU A 30 -4.051 5.727 10.143 1.00 0.00 O ATOM 0 H GLU A 30 -4.012 4.196 5.713 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.682 4.191 7.810 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.885 6.387 5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.950 6.745 7.235 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.404 5.261 7.804 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.300 6.970 7.428 1.00 0.00 H new ATOM 426 N ARG A 31 -7.416 4.828 5.082 1.00 0.00 N ATOM 427 CA ARG A 31 -8.767 4.887 4.537 1.00 0.00 C ATOM 428 C ARG A 31 -9.042 3.687 3.635 1.00 0.00 C ATOM 429 O ARG A 31 -10.033 2.979 3.810 1.00 0.00 O ATOM 430 CB ARG A 31 -8.967 6.185 3.752 1.00 0.00 C ATOM 431 CG ARG A 31 -7.971 6.372 2.619 1.00 0.00 C ATOM 432 CD ARG A 31 -8.071 7.762 2.013 1.00 0.00 C ATOM 433 NE ARG A 31 -7.092 7.967 0.949 1.00 0.00 N ATOM 434 CZ ARG A 31 -7.244 8.854 -0.028 1.00 0.00 C ATOM 435 NH1 ARG A 31 -8.329 9.615 -0.076 1.00 0.00 N ATOM 436 NH2 ARG A 31 -6.308 8.983 -0.961 1.00 0.00 N ATOM 0 H ARG A 31 -6.676 4.899 4.384 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.469 4.862 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.977 6.200 3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.888 7.029 4.437 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.960 6.208 2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.152 5.624 1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.075 7.913 1.616 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.921 8.509 2.793 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.245 7.398 0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.050 9.520 0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.442 10.295 -0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.471 8.401 -0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.426 9.664 -1.711 1.00 0.00 H new ATOM 450 N VAL A 32 -8.157 3.466 2.668 1.00 0.00 N ATOM 451 CA VAL A 32 -8.304 2.352 1.738 1.00 0.00 C ATOM 452 C VAL A 32 -8.638 1.060 2.476 1.00 0.00 C ATOM 453 O VAL A 32 -9.650 0.417 2.197 1.00 0.00 O ATOM 454 CB VAL A 32 -7.023 2.140 0.910 1.00 0.00 C ATOM 455 CG1 VAL A 32 -7.187 0.960 -0.035 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.671 3.404 0.140 1.00 0.00 C ATOM 0 H VAL A 32 -7.331 4.043 2.508 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.124 2.606 1.067 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.203 1.917 1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.272 0.826 -0.612 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.388 0.057 0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.019 1.150 -0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.763 3.236 -0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.489 3.660 -0.533 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.508 4.223 0.840 1.00 0.00 H new ATOM 466 N HIS A 33 -7.780 0.686 3.421 1.00 0.00 N ATOM 467 CA HIS A 33 -7.985 -0.529 4.201 1.00 0.00 C ATOM 468 C HIS A 33 -8.327 -0.193 5.650 1.00 0.00 C ATOM 469 O HIS A 33 -7.455 -0.183 6.518 1.00 0.00 O ATOM 470 CB HIS A 33 -6.736 -1.409 4.151 1.00 0.00 C ATOM 471 CG HIS A 33 -6.339 -1.807 2.762 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.033 -2.739 2.019 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.314 -1.393 1.981 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.451 -2.881 0.842 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.406 -2.075 0.793 1.00 0.00 N ATOM 0 H HIS A 33 -6.937 1.207 3.664 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.822 -1.074 3.765 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.908 -0.877 4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.911 -2.308 4.742 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.563 -0.662 2.244 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.775 -3.544 0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.771 -1.975 0.001 1.00 0.00 H new