USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot 90:sc= -0.515 USER MOD Set 1.2: A 18 CYS SG : rot -39:sc= -0.368 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.15 K(o=-3.8,f=-5.8) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0567 K(o=-3.8,f=-4.6) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.83 X(o=-3.8,f=-4.2) USER MOD Single : A 13 HIS : no HD1:sc= -0.827 X(o=-0.83,f=-1.2) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -170:sc= -0.314 USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.977 -7.582 -3.714 1.00 0.00 N ATOM 150 CA HIS A 13 -5.185 -6.451 -4.185 1.00 0.00 C ATOM 151 C HIS A 13 -3.968 -6.230 -3.292 1.00 0.00 C ATOM 152 O HIS A 13 -4.038 -5.503 -2.302 1.00 0.00 O ATOM 153 CB HIS A 13 -6.040 -5.184 -4.224 1.00 0.00 C ATOM 154 CG HIS A 13 -7.073 -5.191 -5.308 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.763 -5.341 -6.643 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.420 -5.068 -5.248 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.873 -5.308 -7.358 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.893 -5.144 -6.535 1.00 0.00 N ATOM 0 HA HIS A 13 -4.837 -6.677 -5.193 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.536 -5.061 -3.261 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.389 -4.320 -4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.012 -4.935 -4.355 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.936 -5.399 -8.432 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.873 -5.084 -6.811 1.00 0.00 H new ATOM 166 N GLN A 14 -2.856 -6.864 -3.649 1.00 0.00 N ATOM 167 CA GLN A 14 -1.624 -6.738 -2.878 1.00 0.00 C ATOM 168 C GLN A 14 -0.699 -5.697 -3.498 1.00 0.00 C ATOM 169 O GLN A 14 -0.750 -5.443 -4.702 1.00 0.00 O ATOM 170 CB GLN A 14 -0.910 -8.088 -2.794 1.00 0.00 C ATOM 171 CG GLN A 14 0.277 -8.090 -1.844 1.00 0.00 C ATOM 172 CD GLN A 14 1.199 -9.273 -2.064 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.759 -10.351 -2.465 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.486 -9.078 -1.802 1.00 0.00 N ATOM 0 H GLN A 14 -2.782 -7.470 -4.466 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.886 -6.411 -1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.623 -8.847 -2.473 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.569 -8.372 -3.790 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.841 -7.166 -1.972 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.085 -8.103 -0.816 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.807 -8.168 -1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.154 -9.838 -1.931 1.00 0.00 H new ATOM 183 N CYS A 15 0.147 -5.095 -2.668 1.00 0.00 N ATOM 184 CA CYS A 15 1.084 -4.080 -3.133 1.00 0.00 C ATOM 185 C CYS A 15 2.422 -4.708 -3.513 1.00 0.00 C ATOM 186 O CYS A 15 2.909 -5.612 -2.835 1.00 0.00 O ATOM 187 CB CYS A 15 1.296 -3.017 -2.053 1.00 0.00 C ATOM 188 SG CYS A 15 2.705 -1.907 -2.368 1.00 0.00 S ATOM 0 H CYS A 15 0.202 -5.293 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 15 0.659 -3.608 -4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.389 -2.419 -1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.446 -3.513 -1.094 1.00 0.00 H new ATOM 0 HG CYS A 15 2.302 -0.878 -3.052 1.00 0.00 H new ATOM 193 N ARG A 16 3.009 -4.222 -4.602 1.00 0.00 N ATOM 194 CA ARG A 16 4.289 -4.736 -5.073 1.00 0.00 C ATOM 195 C ARG A 16 5.429 -3.800 -4.680 1.00 0.00 C ATOM 196 O ARG A 16 6.565 -4.235 -4.494 1.00 0.00 O ATOM 197 CB ARG A 16 4.263 -4.914 -6.592 1.00 0.00 C ATOM 198 CG ARG A 16 3.180 -5.865 -7.075 1.00 0.00 C ATOM 199 CD ARG A 16 3.543 -6.489 -8.414 1.00 0.00 C ATOM 200 NE ARG A 16 2.373 -7.030 -9.101 1.00 0.00 N ATOM 201 CZ ARG A 16 2.443 -7.942 -10.064 1.00 0.00 C ATOM 202 NH1 ARG A 16 3.620 -8.413 -10.452 1.00 0.00 N ATOM 203 NH2 ARG A 16 1.333 -8.385 -10.641 1.00 0.00 N ATOM 0 H ARG A 16 2.619 -3.473 -5.174 1.00 0.00 H new ATOM 0 HA ARG A 16 4.458 -5.705 -4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.116 -3.941 -7.061 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.234 -5.284 -6.923 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.028 -6.651 -6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.236 -5.327 -7.167 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.020 -5.740 -9.046 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.272 -7.285 -8.258 1.00 0.00 H new ATOM 0 HE ARG A 16 1.452 -6.689 -8.826 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.475 -8.075 -10.011 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.670 -9.113 -11.192 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.426 -8.025 -10.345 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.387 -9.085 -11.381 1.00 0.00 H new ATOM 217 N GLU A 17 5.116 -2.514 -4.556 1.00 0.00 N ATOM 218 CA GLU A 17 6.114 -1.518 -4.186 1.00 0.00 C ATOM 219 C GLU A 17 6.916 -1.976 -2.971 1.00 0.00 C ATOM 220 O GLU A 17 8.140 -2.097 -3.031 1.00 0.00 O ATOM 221 CB GLU A 17 5.442 -0.175 -3.891 1.00 0.00 C ATOM 222 CG GLU A 17 4.828 0.481 -5.116 1.00 0.00 C ATOM 223 CD GLU A 17 5.834 0.691 -6.231 1.00 0.00 C ATOM 224 OE1 GLU A 17 6.568 1.700 -6.184 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.886 -0.152 -7.150 1.00 0.00 O ATOM 0 H GLU A 17 4.180 -2.138 -4.706 1.00 0.00 H new ATOM 0 HA GLU A 17 6.798 -1.397 -5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.665 -0.324 -3.141 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.178 0.502 -3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.009 -0.138 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.399 1.442 -4.832 1.00 0.00 H new ATOM 232 N CYS A 18 6.217 -2.229 -1.870 1.00 0.00 N ATOM 233 CA CYS A 18 6.862 -2.673 -0.640 1.00 0.00 C ATOM 234 C CYS A 18 6.470 -4.110 -0.308 1.00 0.00 C ATOM 235 O CYS A 18 7.302 -4.908 0.123 1.00 0.00 O ATOM 236 CB CYS A 18 6.484 -1.750 0.520 1.00 0.00 C ATOM 237 SG CYS A 18 4.709 -1.757 0.929 1.00 0.00 S ATOM 0 H CYS A 18 5.204 -2.134 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 18 7.941 -2.634 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.050 -2.044 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.785 -0.732 0.273 1.00 0.00 H new ATOM 0 HG CYS A 18 4.011 -1.806 -0.167 1.00 0.00 H new ATOM 242 N GLY A 19 5.197 -4.433 -0.514 1.00 0.00 N ATOM 243 CA GLY A 19 4.717 -5.774 -0.232 1.00 0.00 C ATOM 244 C GLY A 19 3.778 -5.815 0.957 1.00 0.00 C ATOM 245 O GLY A 19 4.211 -6.011 2.092 1.00 0.00 O ATOM 0 H GLY A 19 4.490 -3.791 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.203 -6.165 -1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.568 -6.429 -0.042 1.00 0.00 H new ATOM 249 N GLU A 20 2.487 -5.629 0.697 1.00 0.00 N ATOM 250 CA GLU A 20 1.485 -5.643 1.756 1.00 0.00 C ATOM 251 C GLU A 20 0.101 -5.948 1.191 1.00 0.00 C ATOM 252 O GLU A 20 -0.276 -5.438 0.135 1.00 0.00 O ATOM 253 CB GLU A 20 1.465 -4.300 2.488 1.00 0.00 C ATOM 254 CG GLU A 20 0.450 -4.237 3.617 1.00 0.00 C ATOM 255 CD GLU A 20 1.002 -4.761 4.928 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.788 -5.731 4.896 1.00 0.00 O ATOM 257 OE2 GLU A 20 0.648 -4.200 5.986 1.00 0.00 O ATOM 0 H GLU A 20 2.111 -5.467 -0.237 1.00 0.00 H new ATOM 0 HA GLU A 20 1.751 -6.429 2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.458 -4.101 2.892 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.248 -3.508 1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.125 -3.205 3.751 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.431 -4.816 3.341 1.00 0.00 H new ATOM 264 N ILE A 21 -0.651 -6.783 1.901 1.00 0.00 N ATOM 265 CA ILE A 21 -1.993 -7.155 1.471 1.00 0.00 C ATOM 266 C ILE A 21 -3.053 -6.362 2.228 1.00 0.00 C ATOM 267 O ILE A 21 -3.171 -6.471 3.449 1.00 0.00 O ATOM 268 CB ILE A 21 -2.252 -8.660 1.673 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.225 -9.485 0.895 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.666 -9.017 1.239 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.135 -10.924 1.353 1.00 0.00 C ATOM 0 H ILE A 21 -0.354 -7.214 2.776 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.059 -6.923 0.408 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.149 -8.893 2.733 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.481 -9.465 -0.164 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.245 -9.018 0.995 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.834 -10.084 1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.383 -8.450 1.833 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.796 -8.773 0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.388 -11.449 0.758 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.848 -10.954 2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.104 -11.407 1.227 1.00 0.00 H new ATOM 283 N PHE A 22 -3.823 -5.564 1.496 1.00 0.00 N ATOM 284 CA PHE A 22 -4.874 -4.752 2.098 1.00 0.00 C ATOM 285 C PHE A 22 -6.254 -5.287 1.726 1.00 0.00 C ATOM 286 O PHE A 22 -6.428 -5.914 0.680 1.00 0.00 O ATOM 287 CB PHE A 22 -4.742 -3.295 1.651 1.00 0.00 C ATOM 288 CG PHE A 22 -3.505 -2.619 2.170 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.468 -2.107 3.457 1.00 0.00 C ATOM 290 CD2 PHE A 22 -2.379 -2.496 1.372 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.332 -1.483 3.937 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.240 -1.874 1.847 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.216 -1.368 3.132 1.00 0.00 C ATOM 0 H PHE A 22 -3.739 -5.462 0.485 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.763 -4.803 3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.738 -3.256 0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.618 -2.740 1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.337 -2.197 4.092 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.392 -2.891 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.317 -1.086 4.941 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.370 -1.784 1.214 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.326 -0.883 3.506 1.00 0.00 H new ATOM 303 N PHE A 23 -7.232 -5.034 2.589 1.00 0.00 N ATOM 304 CA PHE A 23 -8.597 -5.491 2.353 1.00 0.00 C ATOM 305 C PHE A 23 -9.399 -4.438 1.594 1.00 0.00 C ATOM 306 O PHE A 23 -9.873 -4.685 0.485 1.00 0.00 O ATOM 307 CB PHE A 23 -9.286 -5.814 3.680 1.00 0.00 C ATOM 308 CG PHE A 23 -8.808 -7.092 4.309 1.00 0.00 C ATOM 309 CD1 PHE A 23 -7.480 -7.245 4.674 1.00 0.00 C ATOM 310 CD2 PHE A 23 -9.687 -8.139 4.533 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.037 -8.420 5.252 1.00 0.00 C ATOM 312 CE2 PHE A 23 -9.249 -9.316 5.112 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.923 -9.457 5.471 1.00 0.00 C ATOM 0 H PHE A 23 -7.105 -4.515 3.458 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.551 -6.395 1.746 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.120 -4.992 4.376 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.361 -5.880 3.515 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.783 -6.437 4.505 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.725 -8.035 4.253 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.999 -8.527 5.532 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.944 -10.125 5.283 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.579 -10.376 5.922 1.00 0.00 H new ATOM 323 N GLN A 24 -9.546 -3.264 2.199 1.00 0.00 N ATOM 324 CA GLN A 24 -10.291 -2.174 1.581 1.00 0.00 C ATOM 325 C GLN A 24 -9.499 -1.553 0.435 1.00 0.00 C ATOM 326 O GLN A 24 -8.305 -1.283 0.568 1.00 0.00 O ATOM 327 CB GLN A 24 -10.629 -1.105 2.621 1.00 0.00 C ATOM 328 CG GLN A 24 -11.675 -1.548 3.632 1.00 0.00 C ATOM 329 CD GLN A 24 -11.530 -0.846 4.968 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.304 0.054 5.296 1.00 0.00 O ATOM 331 NE2 GLN A 24 -10.535 -1.253 5.746 1.00 0.00 N ATOM 0 H GLN A 24 -9.159 -3.043 3.117 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.217 -2.584 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.719 -0.825 3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.986 -0.212 2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.669 -1.353 3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.597 -2.625 3.781 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.917 -2.003 5.434 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.388 -0.816 6.656 1.00 0.00 H new ATOM 340 N TYR A 25 -10.170 -1.331 -0.689 1.00 0.00 N ATOM 341 CA TYR A 25 -9.527 -0.744 -1.859 1.00 0.00 C ATOM 342 C TYR A 25 -9.103 0.695 -1.584 1.00 0.00 C ATOM 343 O TYR A 25 -7.989 1.100 -1.914 1.00 0.00 O ATOM 344 CB TYR A 25 -10.472 -0.789 -3.062 1.00 0.00 C ATOM 345 CG TYR A 25 -9.758 -0.754 -4.394 1.00 0.00 C ATOM 346 CD1 TYR A 25 -9.431 0.454 -4.998 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.409 -1.929 -5.049 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.779 0.491 -6.215 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.756 -1.902 -6.266 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.444 -0.690 -6.845 1.00 0.00 C ATOM 351 OH TYR A 25 -7.794 -0.657 -8.058 1.00 0.00 O ATOM 0 H TYR A 25 -11.159 -1.548 -0.815 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.635 -1.329 -2.084 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.075 -1.695 -3.006 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.159 0.055 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.691 1.380 -4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.653 -2.880 -4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.533 1.439 -6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.491 -2.825 -6.761 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.630 -1.573 -8.366 1.00 0.00 H new ATOM 361 N VAL A 26 -10.001 1.463 -0.976 1.00 0.00 N ATOM 362 CA VAL A 26 -9.721 2.858 -0.653 1.00 0.00 C ATOM 363 C VAL A 26 -8.454 2.984 0.185 1.00 0.00 C ATOM 364 O VAL A 26 -7.731 3.976 0.089 1.00 0.00 O ATOM 365 CB VAL A 26 -10.894 3.504 0.108 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.546 4.927 0.516 1.00 0.00 C ATOM 367 CG2 VAL A 26 -12.158 3.477 -0.739 1.00 0.00 C ATOM 0 H VAL A 26 -10.929 1.143 -0.697 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.580 3.380 -1.599 1.00 0.00 H new ATOM 0 HB VAL A 26 -11.079 2.927 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.386 5.368 1.052 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.669 4.916 1.163 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.333 5.519 -0.374 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.977 3.937 -0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.989 4.030 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.415 2.445 -0.976 1.00 0.00 H new ATOM 377 N SER A 27 -8.192 1.973 1.007 1.00 0.00 N ATOM 378 CA SER A 27 -7.013 1.973 1.865 1.00 0.00 C ATOM 379 C SER A 27 -5.745 1.751 1.047 1.00 0.00 C ATOM 380 O SER A 27 -4.666 2.221 1.411 1.00 0.00 O ATOM 381 CB SER A 27 -7.137 0.888 2.937 1.00 0.00 C ATOM 382 OG SER A 27 -8.334 1.041 3.681 1.00 0.00 O ATOM 0 H SER A 27 -8.780 1.144 1.097 1.00 0.00 H new ATOM 0 HA SER A 27 -6.947 2.948 2.349 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.120 -0.095 2.467 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.279 0.935 3.608 1.00 0.00 H new ATOM 0 HG SER A 27 -8.317 0.440 4.455 1.00 0.00 H new ATOM 388 N LEU A 28 -5.882 1.031 -0.062 1.00 0.00 N ATOM 389 CA LEU A 28 -4.748 0.746 -0.934 1.00 0.00 C ATOM 390 C LEU A 28 -4.291 2.006 -1.663 1.00 0.00 C ATOM 391 O LEU A 28 -3.133 2.411 -1.556 1.00 0.00 O ATOM 392 CB LEU A 28 -5.119 -0.337 -1.948 1.00 0.00 C ATOM 393 CG LEU A 28 -4.110 -0.580 -3.071 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.885 -1.308 -2.540 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.752 -1.368 -4.204 1.00 0.00 C ATOM 0 H LEU A 28 -6.767 0.634 -0.378 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.926 0.389 -0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.267 -1.274 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.076 -0.073 -2.398 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.791 0.386 -3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.178 -1.472 -3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.412 -0.706 -1.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.186 -2.268 -2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.019 -1.532 -4.994 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.100 -2.330 -3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.597 -0.808 -4.603 1.00 0.00 H new ATOM 407 N ILE A 29 -5.208 2.622 -2.401 1.00 0.00 N ATOM 408 CA ILE A 29 -4.900 3.837 -3.144 1.00 0.00 C ATOM 409 C ILE A 29 -4.191 4.858 -2.259 1.00 0.00 C ATOM 410 O ILE A 29 -3.400 5.667 -2.741 1.00 0.00 O ATOM 411 CB ILE A 29 -6.172 4.478 -3.729 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.809 5.464 -4.841 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.966 5.175 -2.634 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.998 5.922 -5.655 1.00 0.00 C ATOM 0 H ILE A 29 -6.171 2.299 -2.500 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.240 3.547 -3.962 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.793 3.691 -4.156 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.324 6.335 -4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.082 4.998 -5.506 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.862 5.623 -3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.252 4.448 -1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.353 5.953 -2.180 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.666 6.619 -6.424 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.470 5.060 -6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.717 6.418 -5.002 1.00 0.00 H new ATOM 426 N GLU A 30 -4.481 4.811 -0.963 1.00 0.00 N ATOM 427 CA GLU A 30 -3.870 5.731 -0.011 1.00 0.00 C ATOM 428 C GLU A 30 -2.467 5.267 0.371 1.00 0.00 C ATOM 429 O GLU A 30 -1.522 6.057 0.385 1.00 0.00 O ATOM 430 CB GLU A 30 -4.738 5.853 1.243 1.00 0.00 C ATOM 431 CG GLU A 30 -5.868 6.858 1.106 1.00 0.00 C ATOM 432 CD GLU A 30 -6.766 6.897 2.328 1.00 0.00 C ATOM 433 OE1 GLU A 30 -7.504 5.915 2.552 1.00 0.00 O ATOM 434 OE2 GLU A 30 -6.731 7.909 3.058 1.00 0.00 O ATOM 0 H GLU A 30 -5.134 4.147 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.793 6.708 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.159 4.876 1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.107 6.141 2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.449 7.850 0.936 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.465 6.610 0.229 1.00 0.00 H new ATOM 441 N HIS A 31 -2.339 3.981 0.681 1.00 0.00 N ATOM 442 CA HIS A 31 -1.052 3.411 1.063 1.00 0.00 C ATOM 443 C HIS A 31 -0.024 3.597 -0.049 1.00 0.00 C ATOM 444 O HIS A 31 1.129 3.939 0.212 1.00 0.00 O ATOM 445 CB HIS A 31 -1.205 1.925 1.388 1.00 0.00 C ATOM 446 CG HIS A 31 0.051 1.135 1.187 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.085 1.121 2.100 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.437 0.329 0.171 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.053 0.340 1.654 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.685 -0.153 0.485 1.00 0.00 N ATOM 0 H HIS A 31 -3.111 3.314 0.675 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.700 3.935 1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.529 1.820 2.423 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.993 1.504 0.763 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.130 0.106 -0.721 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.986 0.139 2.159 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.237 -0.788 -0.091 1.00 0.00 H new ATOM 458 N GLN A 32 -0.450 3.369 -1.287 1.00 0.00 N ATOM 459 CA GLN A 32 0.435 3.511 -2.437 1.00 0.00 C ATOM 460 C GLN A 32 1.097 4.885 -2.449 1.00 0.00 C ATOM 461 O GLN A 32 2.303 5.003 -2.666 1.00 0.00 O ATOM 462 CB GLN A 32 -0.344 3.296 -3.736 1.00 0.00 C ATOM 463 CG GLN A 32 -0.753 1.850 -3.967 1.00 0.00 C ATOM 464 CD GLN A 32 0.293 1.062 -4.731 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.396 0.830 -4.236 1.00 0.00 O ATOM 466 NE2 GLN A 32 -0.049 0.646 -5.945 1.00 0.00 N ATOM 0 H GLN A 32 -1.402 3.085 -1.519 1.00 0.00 H new ATOM 0 HA GLN A 32 1.215 2.753 -2.359 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.238 3.920 -3.722 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.265 3.631 -4.575 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.934 1.370 -3.005 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.694 1.826 -4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.975 0.861 -6.316 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.614 0.111 -6.506 1.00 0.00 H new ATOM 475 N VAL A 33 0.299 5.923 -2.214 1.00 0.00 N ATOM 476 CA VAL A 33 0.807 7.289 -2.197 1.00 0.00 C ATOM 477 C VAL A 33 2.114 7.380 -1.417 1.00 0.00 C ATOM 478 O VAL A 33 3.058 8.048 -1.840 1.00 0.00 O ATOM 479 CB VAL A 33 -0.216 8.260 -1.579 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.361 9.666 -1.503 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.511 8.249 -2.377 1.00 0.00 C ATOM 0 H VAL A 33 -0.702 5.843 -2.033 1.00 0.00 H new ATOM 0 HA VAL A 33 0.986 7.573 -3.234 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.439 7.929 -0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.376 10.338 -1.064 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.259 9.658 -0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.614 10.010 -2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.222 8.941 -1.926 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.308 8.555 -3.403 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.932 7.243 -2.374 1.00 0.00 H new ATOM 491 N LEU A 34 2.162 6.703 -0.274 1.00 0.00 N ATOM 492 CA LEU A 34 3.354 6.706 0.567 1.00 0.00 C ATOM 493 C LEU A 34 4.617 6.572 -0.278 1.00 0.00 C ATOM 494 O LEU A 34 5.567 7.340 -0.119 1.00 0.00 O ATOM 495 CB LEU A 34 3.286 5.568 1.586 1.00 0.00 C ATOM 496 CG LEU A 34 2.053 5.550 2.491 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.999 4.260 3.294 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.053 6.757 3.416 1.00 0.00 C ATOM 0 H LEU A 34 1.390 6.146 0.091 1.00 0.00 H new ATOM 0 HA LEU A 34 3.392 7.658 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.330 4.622 1.047 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.174 5.618 2.216 1.00 0.00 H new ATOM 0 HG LEU A 34 1.164 5.600 1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.115 4.265 3.932 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.950 3.410 2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.893 4.179 3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.169 6.728 4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.948 6.739 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.042 7.671 2.822 1.00 0.00 H new ATOM 510 N HIS A 35 4.620 5.595 -1.178 1.00 0.00 N ATOM 511 CA HIS A 35 5.765 5.362 -2.051 1.00 0.00 C ATOM 512 C HIS A 35 5.978 6.542 -2.995 1.00 0.00 C ATOM 513 O HIS A 35 7.104 6.997 -3.191 1.00 0.00 O ATOM 514 CB HIS A 35 5.567 4.078 -2.857 1.00 0.00 C ATOM 515 CG HIS A 35 5.135 2.910 -2.026 1.00 0.00 C ATOM 516 ND1 HIS A 35 5.795 2.516 -0.881 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.102 2.048 -2.178 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.187 1.462 -0.366 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.156 1.158 -1.134 1.00 0.00 N ATOM 0 H HIS A 35 3.842 4.951 -1.322 1.00 0.00 H new ATOM 0 HA HIS A 35 6.651 5.255 -1.425 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.822 4.257 -3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.500 3.829 -3.362 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.371 2.059 -2.973 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.483 0.938 0.531 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.506 0.388 -0.977 1.00 0.00 H new