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 19 CYS SG : rot 81:sc= -0.134 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.854 X(o=-0.99,f=-0.88) USER MOD Set 2.1: A 12 CYS SG : rot -157:sc= -0.506 USER MOD Set 2.2: A 15 CYS SG : rot -96:sc= -1.16 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -10.9! C(o=-14!,f=-19!) USER MOD Set 2.4: A 33 HIS : no HE2:sc= -1.92 K(o=-14,f=-19!) 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= -0.141 USER MOD Single : A 21 SER OG : rot 23:sc= 1.15 USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0957 (180deg=-0.454) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 0 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.290 -2.462 2.084 1.00 0.00 N ATOM 124 CA ALA A 11 4.189 -2.492 1.128 1.00 0.00 C ATOM 125 C ALA A 11 2.887 -2.906 1.804 1.00 0.00 C ATOM 126 O ALA A 11 2.894 -3.645 2.790 1.00 0.00 O ATOM 127 CB ALA A 11 4.513 -3.436 -0.020 1.00 0.00 C ATOM 0 HA ALA A 11 4.058 -1.486 0.730 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.683 -3.449 -0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.416 -3.095 -0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.673 -4.441 0.370 1.00 0.00 H new ATOM 133 N CYS A 12 1.769 -2.426 1.270 1.00 0.00 N ATOM 134 CA CYS A 12 0.458 -2.745 1.821 1.00 0.00 C ATOM 135 C CYS A 12 0.244 -4.254 1.878 1.00 0.00 C ATOM 136 O CYS A 12 0.806 -5.002 1.077 1.00 0.00 O ATOM 137 CB CYS A 12 -0.644 -2.093 0.983 1.00 0.00 C ATOM 138 SG CYS A 12 -2.305 -2.206 1.722 1.00 0.00 S ATOM 0 H CYS A 12 1.745 -1.814 0.455 1.00 0.00 H new ATOM 0 HA CYS A 12 0.413 -2.351 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.396 -1.042 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.663 -2.562 -0.001 1.00 0.00 H new ATOM 0 HG CYS A 12 -3.204 -2.084 0.791 1.00 0.00 H new ATOM 143 N ASP A 13 -0.573 -4.696 2.828 1.00 0.00 N ATOM 144 CA ASP A 13 -0.863 -6.116 2.988 1.00 0.00 C ATOM 145 C ASP A 13 -2.083 -6.517 2.165 1.00 0.00 C ATOM 146 O ASP A 13 -1.987 -7.342 1.256 1.00 0.00 O ATOM 147 CB ASP A 13 -1.095 -6.447 4.463 1.00 0.00 C ATOM 148 CG ASP A 13 -0.191 -5.653 5.385 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.005 -5.998 5.484 1.00 0.00 O ATOM 150 OD2 ASP A 13 -0.679 -4.686 6.007 1.00 0.00 O ATOM 0 H ASP A 13 -1.046 -4.091 3.499 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.003 -6.681 2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.136 -6.246 4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.928 -7.512 4.624 1.00 0.00 H new ATOM 155 N TYR A 14 -3.229 -5.930 2.491 1.00 0.00 N ATOM 156 CA TYR A 14 -4.469 -6.229 1.785 1.00 0.00 C ATOM 157 C TYR A 14 -4.231 -6.322 0.281 1.00 0.00 C ATOM 158 O TYR A 14 -4.525 -7.341 -0.345 1.00 0.00 O ATOM 159 CB TYR A 14 -5.520 -5.158 2.080 1.00 0.00 C ATOM 160 CG TYR A 14 -6.048 -5.203 3.496 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.362 -4.585 4.535 1.00 0.00 C ATOM 162 CD2 TYR A 14 -7.234 -5.863 3.797 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.840 -4.624 5.830 1.00 0.00 C ATOM 164 CE2 TYR A 14 -7.720 -5.905 5.089 1.00 0.00 C ATOM 165 CZ TYR A 14 -7.020 -5.285 6.102 1.00 0.00 C ATOM 166 OH TYR A 14 -7.500 -5.326 7.391 1.00 0.00 O ATOM 0 H TYR A 14 -3.325 -5.244 3.240 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.834 -7.194 2.138 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.087 -4.175 1.893 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.353 -5.277 1.387 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.439 -4.065 4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.785 -6.351 3.007 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.293 -4.140 6.625 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.644 -6.421 5.305 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.341 -5.829 7.411 1.00 0.00 H new ATOM 176 N CYS A 15 -3.694 -5.250 -0.294 1.00 0.00 N ATOM 177 CA CYS A 15 -3.414 -5.208 -1.724 1.00 0.00 C ATOM 178 C CYS A 15 -1.914 -5.102 -1.982 1.00 0.00 C ATOM 179 O CYS A 15 -1.130 -4.869 -1.062 1.00 0.00 O ATOM 180 CB CYS A 15 -4.139 -4.027 -2.372 1.00 0.00 C ATOM 181 SG CYS A 15 -3.387 -2.406 -2.014 1.00 0.00 S ATOM 0 H CYS A 15 -3.444 -4.399 0.209 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.776 -6.136 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.160 -4.175 -3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.174 -4.019 -2.031 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.998 -1.857 -1.006 1.00 0.00 H new ATOM 186 N SER A 16 -1.522 -5.276 -3.240 1.00 0.00 N ATOM 187 CA SER A 16 -0.116 -5.204 -3.619 1.00 0.00 C ATOM 188 C SER A 16 0.248 -3.799 -4.091 1.00 0.00 C ATOM 189 O SER A 16 0.812 -3.621 -5.171 1.00 0.00 O ATOM 190 CB SER A 16 0.190 -6.219 -4.722 1.00 0.00 C ATOM 191 OG SER A 16 0.294 -7.530 -4.194 1.00 0.00 O ATOM 0 H SER A 16 -2.158 -5.468 -4.014 1.00 0.00 H new ATOM 0 HA SER A 16 0.484 -5.441 -2.740 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.596 -6.189 -5.477 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.121 -5.949 -5.221 1.00 0.00 H new ATOM 0 HG SER A 16 0.488 -8.160 -4.919 1.00 0.00 H new ATOM 197 N PHE A 17 -0.078 -2.804 -3.273 1.00 0.00 N ATOM 198 CA PHE A 17 0.213 -1.415 -3.605 1.00 0.00 C ATOM 199 C PHE A 17 1.471 -0.936 -2.888 1.00 0.00 C ATOM 200 O PHE A 17 1.771 -1.373 -1.776 1.00 0.00 O ATOM 201 CB PHE A 17 -0.972 -0.520 -3.233 1.00 0.00 C ATOM 202 CG PHE A 17 -0.628 0.941 -3.186 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.238 1.611 -4.335 1.00 0.00 C ATOM 204 CD2 PHE A 17 -0.695 1.645 -1.995 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.079 2.956 -4.295 1.00 0.00 C ATOM 206 CE2 PHE A 17 -0.379 2.990 -1.949 1.00 0.00 C ATOM 207 CZ PHE A 17 0.008 3.646 -3.101 1.00 0.00 C ATOM 0 H PHE A 17 -0.544 -2.934 -2.375 1.00 0.00 H new ATOM 0 HA PHE A 17 0.383 -1.353 -4.680 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.774 -0.673 -3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.357 -0.826 -2.260 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.181 1.076 -5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.998 1.137 -1.091 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.382 3.467 -5.197 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.435 3.527 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.255 4.697 -3.068 1.00 0.00 H new ATOM 217 N THR A 18 2.206 -0.035 -3.532 1.00 0.00 N ATOM 218 CA THR A 18 3.433 0.503 -2.958 1.00 0.00 C ATOM 219 C THR A 18 3.769 1.865 -3.555 1.00 0.00 C ATOM 220 O THR A 18 3.155 2.293 -4.532 1.00 0.00 O ATOM 221 CB THR A 18 4.623 -0.450 -3.182 1.00 0.00 C ATOM 222 OG1 THR A 18 5.764 0.010 -2.449 1.00 0.00 O ATOM 223 CG2 THR A 18 4.968 -0.546 -4.661 1.00 0.00 C ATOM 0 H THR A 18 1.973 0.338 -4.452 1.00 0.00 H new ATOM 0 HA THR A 18 3.260 0.611 -1.887 1.00 0.00 H new ATOM 0 HB THR A 18 4.339 -1.440 -2.826 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.515 -0.602 -2.595 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.811 -1.224 -4.795 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.107 -0.924 -5.212 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.234 0.442 -5.037 1.00 0.00 H new ATOM 231 N CYS A 19 4.746 2.541 -2.961 1.00 0.00 N ATOM 232 CA CYS A 19 5.164 3.856 -3.435 1.00 0.00 C ATOM 233 C CYS A 19 6.589 4.166 -2.991 1.00 0.00 C ATOM 234 O CYS A 19 7.200 3.399 -2.246 1.00 0.00 O ATOM 235 CB CYS A 19 4.210 4.933 -2.917 1.00 0.00 C ATOM 236 SG CYS A 19 2.699 5.113 -3.895 1.00 0.00 S ATOM 0 H CYS A 19 5.264 2.201 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 19 5.136 3.849 -4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.938 4.698 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.734 5.889 -2.898 1.00 0.00 H new ATOM 0 HG CYS A 19 1.844 4.199 -3.545 1.00 0.00 H new ATOM 242 N LEU A 20 7.115 5.294 -3.455 1.00 0.00 N ATOM 243 CA LEU A 20 8.471 5.706 -3.108 1.00 0.00 C ATOM 244 C LEU A 20 8.472 6.572 -1.852 1.00 0.00 C ATOM 245 O LEU A 20 9.167 7.586 -1.786 1.00 0.00 O ATOM 246 CB LEU A 20 9.106 6.472 -4.270 1.00 0.00 C ATOM 247 CG LEU A 20 8.373 7.735 -4.722 1.00 0.00 C ATOM 248 CD1 LEU A 20 9.355 8.751 -5.283 1.00 0.00 C ATOM 249 CD2 LEU A 20 7.308 7.393 -5.755 1.00 0.00 C ATOM 0 H LEU A 20 6.623 5.940 -4.073 1.00 0.00 H new ATOM 0 HA LEU A 20 9.057 4.809 -2.909 1.00 0.00 H new ATOM 0 HB2 LEU A 20 10.121 6.748 -3.985 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.186 5.798 -5.123 1.00 0.00 H new ATOM 0 HG LEU A 20 7.882 8.176 -3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.815 9.643 -5.599 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.080 9.019 -4.514 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.876 8.320 -6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.796 8.304 -6.065 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.778 6.927 -6.621 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.586 6.702 -5.319 1.00 0.00 H new ATOM 261 N SER A 21 7.690 6.165 -0.857 1.00 0.00 N ATOM 262 CA SER A 21 7.600 6.904 0.396 1.00 0.00 C ATOM 263 C SER A 21 6.980 6.042 1.492 1.00 0.00 C ATOM 264 O SER A 21 6.229 5.108 1.213 1.00 0.00 O ATOM 265 CB SER A 21 6.772 8.177 0.203 1.00 0.00 C ATOM 266 OG SER A 21 7.540 9.196 -0.413 1.00 0.00 O ATOM 0 H SER A 21 7.110 5.327 -0.895 1.00 0.00 H new ATOM 0 HA SER A 21 8.610 7.178 0.701 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.897 7.956 -0.409 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.406 8.526 1.168 1.00 0.00 H new ATOM 0 HG SER A 21 8.284 8.792 -0.907 1.00 0.00 H new ATOM 272 N LYS A 22 7.301 6.364 2.741 1.00 0.00 N ATOM 273 CA LYS A 22 6.777 5.621 3.881 1.00 0.00 C ATOM 274 C LYS A 22 5.359 6.073 4.219 1.00 0.00 C ATOM 275 O LYS A 22 4.448 5.255 4.335 1.00 0.00 O ATOM 276 CB LYS A 22 7.686 5.806 5.098 1.00 0.00 C ATOM 277 CG LYS A 22 7.211 5.058 6.331 1.00 0.00 C ATOM 278 CD LYS A 22 7.254 3.554 6.122 1.00 0.00 C ATOM 279 CE LYS A 22 7.182 2.805 7.444 1.00 0.00 C ATOM 280 NZ LYS A 22 8.387 3.048 8.285 1.00 0.00 N ATOM 0 H LYS A 22 7.922 7.135 2.989 1.00 0.00 H new ATOM 0 HA LYS A 22 6.749 4.565 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.691 5.470 4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.754 6.868 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.836 5.326 7.183 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.193 5.364 6.573 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.423 3.250 5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.172 3.284 5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.290 3.115 7.989 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.083 1.737 7.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.474 2.292 8.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.235 3.057 7.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.295 3.965 8.767 1.00 0.00 H new ATOM 294 N GLY A 23 5.181 7.381 4.374 1.00 0.00 N ATOM 295 CA GLY A 23 3.872 7.919 4.696 1.00 0.00 C ATOM 296 C GLY A 23 2.813 7.503 3.695 1.00 0.00 C ATOM 297 O GLY A 23 1.681 7.195 4.069 1.00 0.00 O ATOM 0 H GLY A 23 5.920 8.078 4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.579 7.583 5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.928 9.007 4.730 1.00 0.00 H new ATOM 301 N HIS A 24 3.179 7.496 2.417 1.00 0.00 N ATOM 302 CA HIS A 24 2.251 7.116 1.358 1.00 0.00 C ATOM 303 C HIS A 24 1.555 5.800 1.691 1.00 0.00 C ATOM 304 O HIS A 24 0.507 5.480 1.129 1.00 0.00 O ATOM 305 CB HIS A 24 2.988 6.993 0.024 1.00 0.00 C ATOM 306 CG HIS A 24 2.123 7.268 -1.167 1.00 0.00 C ATOM 307 ND1 HIS A 24 2.448 8.192 -2.137 1.00 0.00 N ATOM 308 CD2 HIS A 24 0.938 6.732 -1.542 1.00 0.00 C ATOM 309 CE1 HIS A 24 1.500 8.214 -3.057 1.00 0.00 C ATOM 310 NE2 HIS A 24 0.572 7.336 -2.719 1.00 0.00 N ATOM 0 H HIS A 24 4.111 7.749 2.090 1.00 0.00 H new ATOM 0 HA HIS A 24 1.494 7.896 1.276 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.830 7.685 0.019 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.401 5.988 -0.062 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.384 5.971 -1.013 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.486 8.842 -3.935 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -0.278 7.139 -3.247 1.00 0.00 H new ATOM 318 N LEU A 25 2.146 5.040 2.607 1.00 0.00 N ATOM 319 CA LEU A 25 1.583 3.757 3.015 1.00 0.00 C ATOM 320 C LEU A 25 0.683 3.921 4.235 1.00 0.00 C ATOM 321 O LEU A 25 -0.520 3.665 4.172 1.00 0.00 O ATOM 322 CB LEU A 25 2.703 2.762 3.323 1.00 0.00 C ATOM 323 CG LEU A 25 2.279 1.471 4.024 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.702 0.483 3.022 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.458 0.855 4.764 1.00 0.00 C ATOM 0 H LEU A 25 3.014 5.290 3.081 1.00 0.00 H new ATOM 0 HA LEU A 25 0.981 3.373 2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.196 2.499 2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.446 3.262 3.944 1.00 0.00 H new ATOM 0 HG LEU A 25 1.504 1.713 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.406 -0.429 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.831 0.924 2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.455 0.246 2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.139 -0.063 5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.254 0.628 4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.827 1.558 5.510 1.00 0.00 H new ATOM 337 N LYS A 26 1.273 4.350 5.346 1.00 0.00 N ATOM 338 CA LYS A 26 0.525 4.552 6.581 1.00 0.00 C ATOM 339 C LYS A 26 -0.824 5.205 6.300 1.00 0.00 C ATOM 340 O LYS A 26 -1.835 4.852 6.906 1.00 0.00 O ATOM 341 CB LYS A 26 1.330 5.417 7.553 1.00 0.00 C ATOM 342 CG LYS A 26 1.070 6.905 7.401 1.00 0.00 C ATOM 343 CD LYS A 26 1.752 7.705 8.499 1.00 0.00 C ATOM 344 CE LYS A 26 1.982 9.148 8.076 1.00 0.00 C ATOM 345 NZ LYS A 26 0.723 9.942 8.106 1.00 0.00 N ATOM 0 H LYS A 26 2.268 4.565 5.416 1.00 0.00 H new ATOM 0 HA LYS A 26 0.349 3.576 7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.093 5.118 8.574 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.392 5.225 7.403 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.429 7.241 6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.003 7.092 7.426 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.140 7.682 9.401 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.706 7.242 8.749 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.717 9.607 8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.401 9.169 7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.774 10.701 7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.084 9.322 7.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.598 10.359 9.051 1.00 0.00 H new ATOM 359 N VAL A 27 -0.832 6.161 5.375 1.00 0.00 N ATOM 360 CA VAL A 27 -2.058 6.862 5.011 1.00 0.00 C ATOM 361 C VAL A 27 -2.900 6.033 4.049 1.00 0.00 C ATOM 362 O VAL A 27 -4.130 6.052 4.108 1.00 0.00 O ATOM 363 CB VAL A 27 -1.753 8.227 4.366 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.042 8.936 3.981 1.00 0.00 C ATOM 365 CG2 VAL A 27 -0.921 9.087 5.305 1.00 0.00 C ATOM 0 H VAL A 27 -0.004 6.467 4.865 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.618 7.021 5.933 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.174 8.058 3.458 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.806 9.898 3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.595 8.324 3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.650 9.094 4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.715 10.047 4.832 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.470 9.249 6.232 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.020 8.582 5.524 1.00 0.00 H new ATOM 375 N HIS A 28 -2.231 5.305 3.161 1.00 0.00 N ATOM 376 CA HIS A 28 -2.918 4.467 2.184 1.00 0.00 C ATOM 377 C HIS A 28 -3.972 3.596 2.862 1.00 0.00 C ATOM 378 O HIS A 28 -5.153 3.653 2.517 1.00 0.00 O ATOM 379 CB HIS A 28 -1.914 3.587 1.440 1.00 0.00 C ATOM 380 CG HIS A 28 -2.551 2.469 0.673 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.912 2.577 -0.654 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.890 1.215 1.053 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.447 1.438 -1.056 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.444 0.594 -0.039 1.00 0.00 N ATOM 0 H HIS A 28 -1.213 5.278 3.098 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.417 5.120 1.468 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.339 4.207 0.752 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.208 3.169 2.158 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.786 3.406 -1.234 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.751 0.783 2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.823 1.232 -2.047 1.00 0.00 H new ATOM 392 N ILE A 29 -3.537 2.792 3.826 1.00 0.00 N ATOM 393 CA ILE A 29 -4.443 1.910 4.551 1.00 0.00 C ATOM 394 C ILE A 29 -5.424 2.709 5.402 1.00 0.00 C ATOM 395 O ILE A 29 -6.608 2.383 5.471 1.00 0.00 O ATOM 396 CB ILE A 29 -3.672 0.933 5.458 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.760 0.035 4.619 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.641 0.095 6.278 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.872 -0.867 5.447 1.00 0.00 C ATOM 0 H ILE A 29 -2.563 2.733 4.123 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.994 1.340 3.803 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.051 1.510 6.143 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.374 -0.579 3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.135 0.660 3.981 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.081 -0.591 6.914 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.252 0.749 6.900 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.285 -0.475 5.609 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.253 -1.475 4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.232 -0.260 6.087 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.490 -1.518 6.065 1.00 0.00 H new ATOM 411 N GLU A 30 -4.922 3.758 6.046 1.00 0.00 N ATOM 412 CA GLU A 30 -5.756 4.605 6.892 1.00 0.00 C ATOM 413 C GLU A 30 -7.064 4.955 6.189 1.00 0.00 C ATOM 414 O GLU A 30 -8.049 5.317 6.833 1.00 0.00 O ATOM 415 CB GLU A 30 -5.006 5.885 7.266 1.00 0.00 C ATOM 416 CG GLU A 30 -4.194 5.763 8.544 1.00 0.00 C ATOM 417 CD GLU A 30 -3.509 7.061 8.927 1.00 0.00 C ATOM 418 OE1 GLU A 30 -4.208 8.089 9.042 1.00 0.00 O ATOM 419 OE2 GLU A 30 -2.274 7.047 9.111 1.00 0.00 O ATOM 0 H GLU A 30 -3.943 4.042 5.998 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.989 4.051 7.801 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.340 6.158 6.447 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.724 6.697 7.378 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.848 5.448 9.357 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.443 4.983 8.420 1.00 0.00 H new ATOM 426 N ARG A 31 -7.065 4.846 4.864 1.00 0.00 N ATOM 427 CA ARG A 31 -8.251 5.153 4.074 1.00 0.00 C ATOM 428 C ARG A 31 -8.613 3.985 3.160 1.00 0.00 C ATOM 429 O ARG A 31 -9.669 3.372 3.308 1.00 0.00 O ATOM 430 CB ARG A 31 -8.022 6.415 3.240 1.00 0.00 C ATOM 431 CG ARG A 31 -7.914 7.683 4.071 1.00 0.00 C ATOM 432 CD ARG A 31 -7.460 8.864 3.229 1.00 0.00 C ATOM 433 NE ARG A 31 -8.522 9.352 2.352 1.00 0.00 N ATOM 434 CZ ARG A 31 -8.509 10.550 1.778 1.00 0.00 C ATOM 435 NH1 ARG A 31 -7.494 11.378 1.987 1.00 0.00 N ATOM 436 NH2 ARG A 31 -9.512 10.922 0.993 1.00 0.00 N ATOM 0 H ARG A 31 -6.258 4.548 4.316 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.080 5.325 4.761 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.109 6.294 2.657 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.842 6.525 2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.881 7.907 4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.210 7.525 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.131 9.671 3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.599 8.571 2.628 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.317 8.739 2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.721 11.095 2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.486 12.297 1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.294 10.288 0.830 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.501 11.842 0.553 1.00 0.00 H new ATOM 450 N VAL A 32 -7.728 3.684 2.215 1.00 0.00 N ATOM 451 CA VAL A 32 -7.952 2.591 1.277 1.00 0.00 C ATOM 452 C VAL A 32 -8.583 1.390 1.974 1.00 0.00 C ATOM 453 O VAL A 32 -9.678 0.955 1.615 1.00 0.00 O ATOM 454 CB VAL A 32 -6.639 2.148 0.605 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.862 0.899 -0.232 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.069 3.275 -0.244 1.00 0.00 C ATOM 0 H VAL A 32 -6.849 4.182 2.079 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.634 2.965 0.513 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.915 1.909 1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.923 0.601 -0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.221 0.092 0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.602 1.106 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.141 2.945 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.788 3.548 -1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.869 4.141 0.387 1.00 0.00 H new ATOM 466 N HIS A 33 -7.886 0.859 2.974 1.00 0.00 N ATOM 467 CA HIS A 33 -8.379 -0.291 3.723 1.00 0.00 C ATOM 468 C HIS A 33 -8.723 0.101 5.156 1.00 0.00 C ATOM 469 O HIS A 33 -7.838 0.280 5.993 1.00 0.00 O ATOM 470 CB HIS A 33 -7.336 -1.410 3.724 1.00 0.00 C ATOM 471 CG HIS A 33 -6.739 -1.673 2.377 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.443 -2.248 1.340 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.495 -1.436 1.898 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.659 -2.354 0.283 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.471 -1.868 0.595 1.00 0.00 N ATOM 0 H HIS A 33 -6.979 1.207 3.284 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.286 -0.650 3.236 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.539 -1.152 4.421 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.798 -2.326 4.093 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.418 -2.545 1.383 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.674 -0.990 2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.941 -2.768 -0.674 1.00 0.00 H new