USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 -138:sc= -0.941 USER MOD Set 1.2: A 18 CYS SG : rot -121:sc= 0.137 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.308 X(o=-1.8,f=-2.1) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.399 K(o=-1.8,f=0.69) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.855 K(o=-1.8,f=0.49) USER MOD Single : A 13 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=-0.12) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 25 TYR OH : rot 165:sc= -0.75 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.967 -6.802 -3.729 1.00 0.00 N ATOM 150 CA HIS A 13 -5.291 -5.535 -3.982 1.00 0.00 C ATOM 151 C HIS A 13 -3.994 -5.441 -3.183 1.00 0.00 C ATOM 152 O HIS A 13 -3.947 -4.801 -2.134 1.00 0.00 O ATOM 153 CB HIS A 13 -6.207 -4.364 -3.627 1.00 0.00 C ATOM 154 CG HIS A 13 -7.277 -4.110 -4.645 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.017 -3.979 -5.993 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.615 -3.965 -4.506 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.149 -3.763 -6.639 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.134 -3.750 -5.759 1.00 0.00 N ATOM 0 HA HIS A 13 -5.048 -5.488 -5.043 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.674 -4.559 -2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.604 -3.463 -3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.171 -4.010 -3.581 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.252 -3.621 -7.705 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.120 -3.604 -5.975 1.00 0.00 H new ATOM 166 N GLN A 14 -2.946 -6.085 -3.688 1.00 0.00 N ATOM 167 CA GLN A 14 -1.650 -6.075 -3.019 1.00 0.00 C ATOM 168 C GLN A 14 -0.752 -4.983 -3.591 1.00 0.00 C ATOM 169 O GLN A 14 -1.003 -4.464 -4.679 1.00 0.00 O ATOM 170 CB GLN A 14 -0.970 -7.438 -3.160 1.00 0.00 C ATOM 171 CG GLN A 14 0.356 -7.535 -2.422 1.00 0.00 C ATOM 172 CD GLN A 14 0.918 -8.943 -2.415 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.390 -9.838 -3.076 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.995 -9.147 -1.666 1.00 0.00 N ATOM 0 H GLN A 14 -2.969 -6.619 -4.557 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.815 -5.867 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.642 -8.211 -2.786 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.804 -7.644 -4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.077 -6.863 -2.887 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.221 -7.196 -1.395 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.400 -8.376 -1.134 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.418 -10.074 -1.622 1.00 0.00 H new ATOM 183 N CYS A 15 0.297 -4.640 -2.851 1.00 0.00 N ATOM 184 CA CYS A 15 1.234 -3.609 -3.283 1.00 0.00 C ATOM 185 C CYS A 15 2.491 -4.233 -3.881 1.00 0.00 C ATOM 186 O CYS A 15 3.167 -5.034 -3.234 1.00 0.00 O ATOM 187 CB CYS A 15 1.609 -2.707 -2.106 1.00 0.00 C ATOM 188 SG CYS A 15 2.970 -1.549 -2.461 1.00 0.00 S ATOM 0 H CYS A 15 0.520 -5.061 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 15 0.747 -3.009 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.730 -2.137 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.890 -3.332 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 15 3.771 -1.494 -1.438 1.00 0.00 H new ATOM 193 N ARG A 16 2.798 -3.861 -5.119 1.00 0.00 N ATOM 194 CA ARG A 16 3.973 -4.385 -5.805 1.00 0.00 C ATOM 195 C ARG A 16 5.145 -3.414 -5.694 1.00 0.00 C ATOM 196 O ARG A 16 5.899 -3.225 -6.648 1.00 0.00 O ATOM 197 CB ARG A 16 3.655 -4.650 -7.278 1.00 0.00 C ATOM 198 CG ARG A 16 4.655 -5.568 -7.961 1.00 0.00 C ATOM 199 CD ARG A 16 4.031 -6.286 -9.148 1.00 0.00 C ATOM 200 NE ARG A 16 5.041 -6.797 -10.071 1.00 0.00 N ATOM 201 CZ ARG A 16 4.750 -7.383 -11.227 1.00 0.00 C ATOM 202 NH1 ARG A 16 3.486 -7.531 -11.600 1.00 0.00 N ATOM 203 NH2 ARG A 16 5.725 -7.822 -12.013 1.00 0.00 N ATOM 0 H ARG A 16 2.250 -3.199 -5.668 1.00 0.00 H new ATOM 0 HA ARG A 16 4.253 -5.323 -5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.661 -5.090 -7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.624 -3.700 -7.811 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.514 -4.987 -8.296 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.026 -6.301 -7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.416 -7.112 -8.790 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.368 -5.602 -9.678 1.00 0.00 H new ATOM 0 HE ARG A 16 6.023 -6.699 -9.814 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.734 -7.194 -10.999 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.266 -7.981 -12.488 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.698 -7.710 -11.730 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.501 -8.272 -12.901 1.00 0.00 H new ATOM 217 N GLU A 17 5.290 -2.801 -4.523 1.00 0.00 N ATOM 218 CA GLU A 17 6.370 -1.848 -4.289 1.00 0.00 C ATOM 219 C GLU A 17 7.081 -2.145 -2.972 1.00 0.00 C ATOM 220 O GLU A 17 8.289 -1.946 -2.847 1.00 0.00 O ATOM 221 CB GLU A 17 5.824 -0.419 -4.276 1.00 0.00 C ATOM 222 CG GLU A 17 5.315 0.051 -5.628 1.00 0.00 C ATOM 223 CD GLU A 17 5.384 1.557 -5.787 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.433 2.243 -5.357 1.00 0.00 O ATOM 225 OE2 GLU A 17 6.388 2.050 -6.342 1.00 0.00 O ATOM 0 H GLU A 17 4.675 -2.947 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 17 7.090 -1.947 -5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.013 -0.356 -3.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.609 0.258 -3.938 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.901 -0.421 -6.417 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.284 -0.277 -5.758 1.00 0.00 H new ATOM 232 N CYS A 18 6.322 -2.622 -1.991 1.00 0.00 N ATOM 233 CA CYS A 18 6.877 -2.946 -0.683 1.00 0.00 C ATOM 234 C CYS A 18 6.432 -4.334 -0.231 1.00 0.00 C ATOM 235 O CYS A 18 7.209 -5.087 0.354 1.00 0.00 O ATOM 236 CB CYS A 18 6.449 -1.900 0.349 1.00 0.00 C ATOM 237 SG CYS A 18 4.687 -1.982 0.803 1.00 0.00 S ATOM 0 H CYS A 18 5.320 -2.793 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 18 7.964 -2.942 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.051 -2.025 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.666 -0.907 -0.044 1.00 0.00 H new ATOM 0 HG CYS A 18 4.114 -0.848 0.527 1.00 0.00 H new ATOM 242 N GLY A 19 5.174 -4.666 -0.509 1.00 0.00 N ATOM 243 CA GLY A 19 4.647 -5.962 -0.125 1.00 0.00 C ATOM 244 C GLY A 19 3.601 -5.862 0.968 1.00 0.00 C ATOM 245 O GLY A 19 3.837 -6.280 2.101 1.00 0.00 O ATOM 0 H GLY A 19 4.511 -4.060 -0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.210 -6.446 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.465 -6.597 0.216 1.00 0.00 H new ATOM 249 N GLU A 20 2.443 -5.305 0.627 1.00 0.00 N ATOM 250 CA GLU A 20 1.359 -5.149 1.590 1.00 0.00 C ATOM 251 C GLU A 20 0.015 -5.493 0.955 1.00 0.00 C ATOM 252 O GLU A 20 -0.275 -5.085 -0.170 1.00 0.00 O ATOM 253 CB GLU A 20 1.328 -3.718 2.130 1.00 0.00 C ATOM 254 CG GLU A 20 2.203 -3.511 3.355 1.00 0.00 C ATOM 255 CD GLU A 20 1.563 -4.039 4.624 1.00 0.00 C ATOM 256 OE1 GLU A 20 0.950 -5.125 4.572 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.675 -3.365 5.670 1.00 0.00 O ATOM 0 H GLU A 20 2.232 -4.955 -0.307 1.00 0.00 H new ATOM 0 HA GLU A 20 1.539 -5.837 2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.650 -3.035 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.300 -3.455 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.161 -4.008 3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.411 -2.448 3.473 1.00 0.00 H new ATOM 264 N ILE A 21 -0.801 -6.248 1.684 1.00 0.00 N ATOM 265 CA ILE A 21 -2.114 -6.647 1.193 1.00 0.00 C ATOM 266 C ILE A 21 -3.227 -6.007 2.016 1.00 0.00 C ATOM 267 O ILE A 21 -3.190 -6.022 3.247 1.00 0.00 O ATOM 268 CB ILE A 21 -2.285 -8.177 1.221 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.122 -8.856 0.494 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.612 -8.574 0.593 1.00 0.00 C ATOM 271 CD1 ILE A 21 -0.942 -10.310 0.867 1.00 0.00 C ATOM 0 H ILE A 21 -0.576 -6.595 2.616 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.183 -6.301 0.162 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.283 -8.508 2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.284 -8.783 -0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.201 -8.316 0.715 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.718 -9.659 0.621 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.429 -8.116 1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.641 -8.233 -0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.100 -10.726 0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.748 -10.390 1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.848 -10.864 0.620 1.00 0.00 H new ATOM 283 N PHE A 22 -4.217 -5.448 1.329 1.00 0.00 N ATOM 284 CA PHE A 22 -5.342 -4.803 1.997 1.00 0.00 C ATOM 285 C PHE A 22 -6.665 -5.415 1.547 1.00 0.00 C ATOM 286 O PHE A 22 -6.691 -6.327 0.720 1.00 0.00 O ATOM 287 CB PHE A 22 -5.339 -3.300 1.711 1.00 0.00 C ATOM 288 CG PHE A 22 -4.105 -2.599 2.202 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.973 -2.253 3.537 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.076 -2.286 1.328 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.839 -1.608 3.991 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.939 -1.640 1.776 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.820 -1.302 3.110 1.00 0.00 C ATOM 0 H PHE A 22 -4.264 -5.428 0.310 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.235 -4.962 3.070 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.433 -3.143 0.637 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.214 -2.848 2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.766 -2.490 4.231 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.163 -2.550 0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.749 -1.343 5.034 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.145 -1.400 1.084 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.932 -0.799 3.464 1.00 0.00 H new ATOM 303 N PHE A 23 -7.763 -4.907 2.097 1.00 0.00 N ATOM 304 CA PHE A 23 -9.090 -5.404 1.754 1.00 0.00 C ATOM 305 C PHE A 23 -9.846 -4.391 0.899 1.00 0.00 C ATOM 306 O PHE A 23 -10.409 -4.737 -0.139 1.00 0.00 O ATOM 307 CB PHE A 23 -9.886 -5.713 3.024 1.00 0.00 C ATOM 308 CG PHE A 23 -9.237 -6.743 3.903 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.917 -7.995 3.404 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.948 -6.459 5.228 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.320 -8.945 4.211 1.00 0.00 C ATOM 312 CE2 PHE A 23 -8.351 -7.406 6.040 1.00 0.00 C ATOM 313 CZ PHE A 23 -8.036 -8.650 5.530 1.00 0.00 C ATOM 0 H PHE A 23 -7.760 -4.151 2.782 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.970 -6.321 1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.018 -4.793 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.881 -6.060 2.744 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.136 -8.231 2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.192 -5.487 5.631 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.076 -9.918 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.131 -7.173 7.071 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.568 -9.391 6.161 1.00 0.00 H new ATOM 323 N GLN A 24 -9.855 -3.139 1.345 1.00 0.00 N ATOM 324 CA GLN A 24 -10.543 -2.076 0.623 1.00 0.00 C ATOM 325 C GLN A 24 -9.594 -1.372 -0.343 1.00 0.00 C ATOM 326 O GLN A 24 -8.388 -1.304 -0.105 1.00 0.00 O ATOM 327 CB GLN A 24 -11.134 -1.063 1.604 1.00 0.00 C ATOM 328 CG GLN A 24 -12.439 -1.518 2.237 1.00 0.00 C ATOM 329 CD GLN A 24 -13.087 -0.439 3.081 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.416 0.473 3.566 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.399 -0.535 3.261 1.00 0.00 N ATOM 0 H GLN A 24 -9.394 -2.836 2.203 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.351 -2.527 0.047 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.407 -0.866 2.392 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.302 -0.121 1.083 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.131 -1.825 1.453 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.251 -2.395 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.916 -1.307 2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.890 0.163 3.819 1.00 0.00 H new ATOM 340 N TYR A 25 -10.147 -0.852 -1.433 1.00 0.00 N ATOM 341 CA TYR A 25 -9.350 -0.156 -2.436 1.00 0.00 C ATOM 342 C TYR A 25 -8.720 1.105 -1.853 1.00 0.00 C ATOM 343 O TYR A 25 -7.552 1.403 -2.103 1.00 0.00 O ATOM 344 CB TYR A 25 -10.216 0.205 -3.644 1.00 0.00 C ATOM 345 CG TYR A 25 -9.527 1.122 -4.630 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.338 0.748 -5.243 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.065 2.363 -4.947 1.00 0.00 C ATOM 348 CE1 TYR A 25 -7.705 1.582 -6.144 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.440 3.204 -5.848 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.260 2.809 -6.443 1.00 0.00 C ATOM 351 OH TYR A 25 -7.633 3.644 -7.339 1.00 0.00 O ATOM 0 H TYR A 25 -11.144 -0.899 -1.644 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.551 -0.824 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.510 -0.711 -4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.131 0.683 -3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.901 -0.212 -5.011 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.988 2.676 -4.481 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.781 1.275 -6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.873 4.165 -6.085 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.255 4.347 -7.621 1.00 0.00 H new ATOM 361 N VAL A 26 -9.503 1.843 -1.071 1.00 0.00 N ATOM 362 CA VAL A 26 -9.023 3.072 -0.450 1.00 0.00 C ATOM 363 C VAL A 26 -7.799 2.806 0.419 1.00 0.00 C ATOM 364 O VAL A 26 -6.907 3.648 0.528 1.00 0.00 O ATOM 365 CB VAL A 26 -10.117 3.729 0.412 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.618 5.040 1.000 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.379 3.950 -0.408 1.00 0.00 C ATOM 0 H VAL A 26 -10.472 1.611 -0.853 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.751 3.750 -1.259 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.359 3.057 1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.405 5.490 1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.744 4.850 1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.347 5.721 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.142 4.415 0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.155 4.602 -1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.746 2.992 -0.776 1.00 0.00 H new ATOM 377 N SER A 27 -7.762 1.629 1.036 1.00 0.00 N ATOM 378 CA SER A 27 -6.648 1.252 1.898 1.00 0.00 C ATOM 379 C SER A 27 -5.357 1.126 1.095 1.00 0.00 C ATOM 380 O SER A 27 -4.259 1.217 1.644 1.00 0.00 O ATOM 381 CB SER A 27 -6.950 -0.067 2.611 1.00 0.00 C ATOM 382 OG SER A 27 -8.098 0.049 3.434 1.00 0.00 O ATOM 0 H SER A 27 -8.491 0.920 0.955 1.00 0.00 H new ATOM 0 HA SER A 27 -6.516 2.037 2.643 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.105 -0.855 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.093 -0.361 3.217 1.00 0.00 H new ATOM 0 HG SER A 27 -8.271 -0.808 3.877 1.00 0.00 H new ATOM 388 N LEU A 28 -5.498 0.915 -0.209 1.00 0.00 N ATOM 389 CA LEU A 28 -4.344 0.775 -1.090 1.00 0.00 C ATOM 390 C LEU A 28 -3.924 2.128 -1.656 1.00 0.00 C ATOM 391 O LEU A 28 -2.867 2.655 -1.309 1.00 0.00 O ATOM 392 CB LEU A 28 -4.664 -0.191 -2.233 1.00 0.00 C ATOM 393 CG LEU A 28 -3.613 -0.294 -3.338 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.425 -1.121 -2.870 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.220 -0.895 -4.597 1.00 0.00 C ATOM 0 H LEU A 28 -6.400 0.837 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.517 0.374 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.817 -1.184 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.609 0.112 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.261 0.711 -3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.687 -1.183 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.974 -0.649 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.761 -2.124 -2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.457 -0.961 -5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.601 -1.892 -4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.037 -0.263 -4.944 1.00 0.00 H new ATOM 407 N ILE A 29 -4.759 2.685 -2.526 1.00 0.00 N ATOM 408 CA ILE A 29 -4.476 3.978 -3.136 1.00 0.00 C ATOM 409 C ILE A 29 -3.826 4.928 -2.135 1.00 0.00 C ATOM 410 O ILE A 29 -2.923 5.688 -2.483 1.00 0.00 O ATOM 411 CB ILE A 29 -5.755 4.631 -3.691 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.399 5.734 -4.690 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.600 5.190 -2.556 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.585 6.242 -5.479 1.00 0.00 C ATOM 0 H ILE A 29 -5.637 2.261 -2.824 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.786 3.794 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.337 3.870 -4.211 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.947 6.568 -4.152 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.647 5.356 -5.383 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.501 5.648 -2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.879 4.383 -1.878 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.027 5.940 -2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.258 7.022 -6.167 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.025 5.420 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.329 6.651 -4.795 1.00 0.00 H new ATOM 426 N GLU A 30 -4.292 4.877 -0.891 1.00 0.00 N ATOM 427 CA GLU A 30 -3.756 5.733 0.160 1.00 0.00 C ATOM 428 C GLU A 30 -2.352 5.287 0.561 1.00 0.00 C ATOM 429 O GLU A 30 -1.420 6.091 0.596 1.00 0.00 O ATOM 430 CB GLU A 30 -4.677 5.715 1.382 1.00 0.00 C ATOM 431 CG GLU A 30 -5.837 6.692 1.285 1.00 0.00 C ATOM 432 CD GLU A 30 -5.383 8.108 0.989 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.213 8.441 -0.202 1.00 0.00 O ATOM 434 OE2 GLU A 30 -5.200 8.884 1.950 1.00 0.00 O ATOM 0 H GLU A 30 -5.039 4.252 -0.587 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.699 6.750 -0.228 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.072 4.708 1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.091 5.947 2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.520 6.362 0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.395 6.682 2.221 1.00 0.00 H new ATOM 441 N HIS A 31 -2.210 4.001 0.863 1.00 0.00 N ATOM 442 CA HIS A 31 -0.920 3.447 1.261 1.00 0.00 C ATOM 443 C HIS A 31 0.160 3.797 0.242 1.00 0.00 C ATOM 444 O HIS A 31 1.254 4.226 0.606 1.00 0.00 O ATOM 445 CB HIS A 31 -1.019 1.929 1.416 1.00 0.00 C ATOM 446 CG HIS A 31 0.303 1.231 1.326 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.218 1.216 2.357 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.861 0.519 0.319 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.283 0.526 1.988 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.091 0.092 0.755 1.00 0.00 N ATOM 0 H HIS A 31 -2.971 3.323 0.840 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.645 3.885 2.220 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.477 1.699 2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.682 1.536 0.645 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.093 1.667 3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.421 0.323 -0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.161 0.347 2.591 1.00 0.00 H new ATOM 458 N GLN A 32 -0.157 3.611 -1.036 1.00 0.00 N ATOM 459 CA GLN A 32 0.787 3.906 -2.107 1.00 0.00 C ATOM 460 C GLN A 32 1.373 5.305 -1.947 1.00 0.00 C ATOM 461 O GLN A 32 2.557 5.527 -2.198 1.00 0.00 O ATOM 462 CB GLN A 32 0.102 3.780 -3.469 1.00 0.00 C ATOM 463 CG GLN A 32 -0.382 2.372 -3.778 1.00 0.00 C ATOM 464 CD GLN A 32 0.668 1.535 -4.480 1.00 0.00 C ATOM 465 OE1 GLN A 32 0.618 1.347 -5.696 1.00 0.00 O ATOM 466 NE2 GLN A 32 1.628 1.026 -3.716 1.00 0.00 N ATOM 0 H GLN A 32 -1.059 3.258 -1.354 1.00 0.00 H new ATOM 0 HA GLN A 32 1.600 3.183 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.747 4.463 -3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.797 4.095 -4.247 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.672 1.880 -2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.274 2.427 -4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.631 1.207 -2.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.362 0.454 -4.133 1.00 0.00 H new ATOM 475 N VAL A 33 0.534 6.248 -1.527 1.00 0.00 N ATOM 476 CA VAL A 33 0.968 7.626 -1.333 1.00 0.00 C ATOM 477 C VAL A 33 2.325 7.682 -0.639 1.00 0.00 C ATOM 478 O VAL A 33 3.259 8.318 -1.129 1.00 0.00 O ATOM 479 CB VAL A 33 -0.054 8.424 -0.502 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.444 9.841 -0.261 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.409 8.437 -1.194 1.00 0.00 C ATOM 0 H VAL A 33 -0.450 6.082 -1.315 1.00 0.00 H new ATOM 0 HA VAL A 33 1.050 8.075 -2.323 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.170 7.936 0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.291 10.390 0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.390 9.807 0.280 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.591 10.343 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.119 9.005 -0.593 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.312 8.901 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.768 7.414 -1.310 1.00 0.00 H new ATOM 491 N LEU A 34 2.427 7.012 0.503 1.00 0.00 N ATOM 492 CA LEU A 34 3.671 6.985 1.265 1.00 0.00 C ATOM 493 C LEU A 34 4.871 6.796 0.342 1.00 0.00 C ATOM 494 O LEU A 34 5.886 7.479 0.479 1.00 0.00 O ATOM 495 CB LEU A 34 3.631 5.863 2.304 1.00 0.00 C ATOM 496 CG LEU A 34 2.821 6.149 3.570 1.00 0.00 C ATOM 497 CD1 LEU A 34 2.573 4.865 4.346 1.00 0.00 C ATOM 498 CD2 LEU A 34 3.537 7.172 4.441 1.00 0.00 C ATOM 0 H LEU A 34 1.664 6.480 0.922 1.00 0.00 H new ATOM 0 HA LEU A 34 3.776 7.942 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.223 4.970 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.655 5.629 2.597 1.00 0.00 H new ATOM 0 HG LEU A 34 1.857 6.563 3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.996 5.088 5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.018 4.164 3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.527 4.421 4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.947 7.364 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.515 6.786 4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.662 8.100 3.884 1.00 0.00 H new ATOM 510 N HIS A 35 4.746 5.866 -0.599 1.00 0.00 N ATOM 511 CA HIS A 35 5.820 5.589 -1.547 1.00 0.00 C ATOM 512 C HIS A 35 6.091 6.803 -2.431 1.00 0.00 C ATOM 513 O HIS A 35 7.170 7.392 -2.377 1.00 0.00 O ATOM 514 CB HIS A 35 5.463 4.381 -2.415 1.00 0.00 C ATOM 515 CG HIS A 35 5.321 3.108 -1.639 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.239 2.694 -0.697 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.360 2.156 -1.670 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.849 1.541 -0.183 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.711 1.193 -0.756 1.00 0.00 N ATOM 0 H HIS A 35 3.913 5.292 -0.726 1.00 0.00 H new ATOM 0 HA HIS A 35 6.724 5.366 -0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.529 4.584 -2.939 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.233 4.250 -3.175 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.086 3.199 -0.438 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.481 2.154 -2.297 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.372 0.979 0.577 1.00 0.00 H new