USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 -130:sc= 0.362 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -1.05 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.73 K(o=-15,f=-18) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -11.8! C(o=-15!,f=-15!) USER MOD Set 2.1: A 23 THR OG1 : rot 180:sc= -0.555 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -4.56! C(o=-5.1!,f=-4.1!) USER MOD Single : A 13 HIS : no HD1:sc= -5.65! C(o=-5.7!,f=-5.6!) USER MOD Single : A 14 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.21) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.125 USER MOD Single : A 29 ASN : amide:sc= -0.162 X(o=-0.16,f=-0.0029) USER MOD Single : A 30 GLN : amide:sc= -0.0342 K(o=-0.034,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= -0.501 X(o=-0.5,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -9.008 -0.324 -1.071 1.00 0.00 N ATOM 136 CA HIS A 13 -7.898 0.451 -1.615 1.00 0.00 C ATOM 137 C HIS A 13 -6.560 -0.122 -1.156 1.00 0.00 C ATOM 138 O HIS A 13 -6.428 -0.583 -0.023 1.00 0.00 O ATOM 139 CB HIS A 13 -8.012 1.914 -1.189 1.00 0.00 C ATOM 140 CG HIS A 13 -9.411 2.448 -1.248 1.00 0.00 C ATOM 141 ND1 HIS A 13 -9.945 3.035 -2.376 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.387 2.479 -0.311 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.189 3.405 -2.129 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.481 3.079 -0.883 1.00 0.00 N ATOM 0 HA HIS A 13 -7.945 0.393 -2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.635 2.018 -0.172 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.373 2.521 -1.830 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.318 2.102 0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.854 3.891 -2.827 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.375 3.246 -0.421 1.00 0.00 H new ATOM 152 N GLN A 14 -5.572 -0.089 -2.045 1.00 0.00 N ATOM 153 CA GLN A 14 -4.245 -0.606 -1.730 1.00 0.00 C ATOM 154 C GLN A 14 -3.171 0.434 -2.029 1.00 0.00 C ATOM 155 O GLN A 14 -3.268 1.181 -3.003 1.00 0.00 O ATOM 156 CB GLN A 14 -3.971 -1.883 -2.526 1.00 0.00 C ATOM 157 CG GLN A 14 -2.577 -2.448 -2.308 1.00 0.00 C ATOM 158 CD GLN A 14 -2.085 -3.261 -3.489 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.873 -3.895 -4.193 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.776 -3.248 -3.714 1.00 0.00 N ATOM 0 H GLN A 14 -5.665 0.290 -2.988 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.215 -0.836 -0.665 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.707 -2.638 -2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.108 -1.676 -3.587 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.882 -1.629 -2.121 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.579 -3.074 -1.416 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.159 -2.709 -3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.387 -3.777 -4.495 1.00 0.00 H new ATOM 169 N CYS A 15 -2.145 0.478 -1.185 1.00 0.00 N ATOM 170 CA CYS A 15 -1.052 1.426 -1.357 1.00 0.00 C ATOM 171 C CYS A 15 -0.038 0.909 -2.373 1.00 0.00 C ATOM 172 O CYS A 15 0.138 -0.300 -2.531 1.00 0.00 O ATOM 173 CB CYS A 15 -0.361 1.688 -0.018 1.00 0.00 C ATOM 174 SG CYS A 15 0.826 3.070 -0.051 1.00 0.00 S ATOM 0 H CYS A 15 -2.048 -0.133 -0.374 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.470 2.360 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.120 1.893 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.160 0.783 0.293 1.00 0.00 H new ATOM 0 HG CYS A 15 1.955 2.685 0.467 1.00 0.00 H new ATOM 179 N HIS A 16 0.628 1.832 -3.059 1.00 0.00 N ATOM 180 CA HIS A 16 1.626 1.470 -4.060 1.00 0.00 C ATOM 181 C HIS A 16 3.036 1.726 -3.538 1.00 0.00 C ATOM 182 O HIS A 16 4.012 1.216 -4.086 1.00 0.00 O ATOM 183 CB HIS A 16 1.395 2.259 -5.349 1.00 0.00 C ATOM 184 CG HIS A 16 0.369 1.646 -6.251 1.00 0.00 C ATOM 185 ND1 HIS A 16 0.524 0.407 -6.836 1.00 0.00 N ATOM 186 CD2 HIS A 16 -0.834 2.108 -6.665 1.00 0.00 C ATOM 187 CE1 HIS A 16 -0.538 0.134 -7.573 1.00 0.00 C ATOM 188 NE2 HIS A 16 -1.377 1.150 -7.486 1.00 0.00 N ATOM 0 H HIS A 16 0.495 2.836 -2.940 1.00 0.00 H new ATOM 0 HA HIS A 16 1.524 0.406 -4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.084 3.272 -5.094 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.338 2.341 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.283 3.054 -6.399 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.693 -0.767 -8.148 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.282 1.213 -7.953 1.00 0.00 H new ATOM 196 N GLU A 17 3.134 2.520 -2.476 1.00 0.00 N ATOM 197 CA GLU A 17 4.426 2.844 -1.882 1.00 0.00 C ATOM 198 C GLU A 17 4.996 1.645 -1.131 1.00 0.00 C ATOM 199 O GLU A 17 6.193 1.365 -1.202 1.00 0.00 O ATOM 200 CB GLU A 17 4.290 4.037 -0.932 1.00 0.00 C ATOM 201 CG GLU A 17 3.465 5.178 -1.503 1.00 0.00 C ATOM 202 CD GLU A 17 4.102 5.803 -2.728 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.045 6.606 -2.562 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.659 5.491 -3.853 1.00 0.00 O ATOM 0 H GLU A 17 2.335 2.950 -2.010 1.00 0.00 H new ATOM 0 HA GLU A 17 5.112 3.106 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.833 3.700 -0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.284 4.408 -0.683 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.473 4.809 -1.762 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.331 5.943 -0.738 1.00 0.00 H new ATOM 211 N CYS A 18 4.130 0.939 -0.411 1.00 0.00 N ATOM 212 CA CYS A 18 4.545 -0.230 0.355 1.00 0.00 C ATOM 213 C CYS A 18 3.777 -1.472 -0.089 1.00 0.00 C ATOM 214 O CYS A 18 4.333 -2.568 -0.156 1.00 0.00 O ATOM 215 CB CYS A 18 4.328 0.010 1.850 1.00 0.00 C ATOM 216 SG CYS A 18 2.637 0.530 2.282 1.00 0.00 S ATOM 0 H CYS A 18 3.136 1.157 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 18 5.607 -0.396 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.565 -0.906 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.029 0.772 2.190 1.00 0.00 H new ATOM 0 HG CYS A 18 2.552 0.707 3.567 1.00 0.00 H new ATOM 221 N GLY A 19 2.495 -1.291 -0.391 1.00 0.00 N ATOM 222 CA GLY A 19 1.671 -2.405 -0.824 1.00 0.00 C ATOM 223 C GLY A 19 0.713 -2.871 0.254 1.00 0.00 C ATOM 224 O GLY A 19 0.458 -4.068 0.391 1.00 0.00 O ATOM 0 H GLY A 19 2.012 -0.394 -0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.104 -2.112 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.313 -3.235 -1.119 1.00 0.00 H new ATOM 228 N ARG A 20 0.183 -1.925 1.022 1.00 0.00 N ATOM 229 CA ARG A 20 -0.749 -2.247 2.096 1.00 0.00 C ATOM 230 C ARG A 20 -2.190 -2.203 1.596 1.00 0.00 C ATOM 231 O ARG A 20 -2.455 -1.785 0.469 1.00 0.00 O ATOM 232 CB ARG A 20 -0.573 -1.272 3.262 1.00 0.00 C ATOM 233 CG ARG A 20 0.553 -1.653 4.209 1.00 0.00 C ATOM 234 CD ARG A 20 0.289 -1.149 5.619 1.00 0.00 C ATOM 235 NE ARG A 20 -0.534 -2.079 6.388 1.00 0.00 N ATOM 236 CZ ARG A 20 -0.594 -2.084 7.715 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.117 -1.212 8.417 1.00 0.00 N ATOM 238 NH2 ARG A 20 -1.366 -2.962 8.342 1.00 0.00 N ATOM 0 H ARG A 20 0.383 -0.930 0.921 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.532 -3.258 2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.381 -0.275 2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.506 -1.218 3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.666 -2.737 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.493 -1.239 3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.238 -0.995 6.132 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.208 -0.180 5.570 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.094 -2.762 5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.712 -0.536 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.069 -1.218 9.436 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.914 -3.634 7.805 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.411 -2.965 9.361 1.00 0.00 H new ATOM 252 N GLY A 21 -3.119 -2.640 2.442 1.00 0.00 N ATOM 253 CA GLY A 21 -4.521 -2.643 2.067 1.00 0.00 C ATOM 254 C GLY A 21 -5.406 -2.022 3.130 1.00 0.00 C ATOM 255 O GLY A 21 -5.252 -2.303 4.319 1.00 0.00 O ATOM 0 H GLY A 21 -2.925 -2.992 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.645 -2.098 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.843 -3.668 1.884 1.00 0.00 H new ATOM 259 N PHE A 22 -6.335 -1.174 2.702 1.00 0.00 N ATOM 260 CA PHE A 22 -7.247 -0.509 3.625 1.00 0.00 C ATOM 261 C PHE A 22 -8.686 -0.594 3.125 1.00 0.00 C ATOM 262 O PHE A 22 -8.954 -0.419 1.936 1.00 0.00 O ATOM 263 CB PHE A 22 -6.844 0.956 3.807 1.00 0.00 C ATOM 264 CG PHE A 22 -5.454 1.132 4.350 1.00 0.00 C ATOM 265 CD1 PHE A 22 -5.232 1.190 5.716 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.371 1.242 3.493 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.954 1.351 6.218 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.091 1.404 3.990 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.883 1.460 5.354 1.00 0.00 C ATOM 0 H PHE A 22 -6.476 -0.931 1.721 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.185 -1.018 4.587 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.918 1.467 2.847 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.552 1.439 4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.067 1.109 6.397 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.528 1.201 2.425 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.794 1.391 7.285 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.254 1.487 3.312 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.884 1.589 5.744 1.00 0.00 H new ATOM 279 N THR A 23 -9.610 -0.864 4.041 1.00 0.00 N ATOM 280 CA THR A 23 -11.021 -0.974 3.695 1.00 0.00 C ATOM 281 C THR A 23 -11.579 0.365 3.227 1.00 0.00 C ATOM 282 O THR A 23 -12.111 0.476 2.121 1.00 0.00 O ATOM 283 CB THR A 23 -11.856 -1.476 4.888 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.388 -0.874 6.100 1.00 0.00 O ATOM 285 CG2 THR A 23 -11.777 -2.990 5.005 1.00 0.00 C ATOM 0 H THR A 23 -9.406 -1.011 5.030 1.00 0.00 H new ATOM 0 HA THR A 23 -11.090 -1.698 2.883 1.00 0.00 H new ATOM 0 HB THR A 23 -12.896 -1.195 4.720 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.925 -1.197 6.854 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.374 -3.321 5.854 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.160 -3.446 4.092 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.739 -3.290 5.152 1.00 0.00 H new ATOM 293 N LEU A 24 -11.453 1.381 4.073 1.00 0.00 N ATOM 294 CA LEU A 24 -11.944 2.715 3.746 1.00 0.00 C ATOM 295 C LEU A 24 -10.878 3.523 3.013 1.00 0.00 C ATOM 296 O LEU A 24 -9.686 3.400 3.296 1.00 0.00 O ATOM 297 CB LEU A 24 -12.372 3.449 5.018 1.00 0.00 C ATOM 298 CG LEU A 24 -13.622 2.910 5.716 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.263 1.749 6.630 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.313 4.016 6.501 1.00 0.00 C ATOM 0 H LEU A 24 -11.015 1.307 4.991 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.807 2.606 3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.544 3.420 5.726 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.542 4.496 4.769 1.00 0.00 H new ATOM 0 HG LEU A 24 -14.312 2.547 4.955 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.164 1.378 7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.813 0.949 6.042 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.554 2.087 7.386 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.200 3.615 6.991 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.630 4.410 7.253 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.605 4.817 5.821 1.00 0.00 H new ATOM 312 N LYS A 25 -11.315 4.352 2.071 1.00 0.00 N ATOM 313 CA LYS A 25 -10.399 5.184 1.299 1.00 0.00 C ATOM 314 C LYS A 25 -9.613 6.120 2.212 1.00 0.00 C ATOM 315 O LYS A 25 -8.405 6.292 2.048 1.00 0.00 O ATOM 316 CB LYS A 25 -11.172 5.999 0.259 1.00 0.00 C ATOM 317 CG LYS A 25 -10.287 6.893 -0.592 1.00 0.00 C ATOM 318 CD LYS A 25 -9.498 6.090 -1.612 1.00 0.00 C ATOM 319 CE LYS A 25 -8.481 6.957 -2.338 1.00 0.00 C ATOM 320 NZ LYS A 25 -7.169 6.982 -1.633 1.00 0.00 N ATOM 0 H LYS A 25 -12.298 4.466 1.824 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.695 4.528 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.718 5.317 -0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.913 6.615 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.902 7.632 -1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.599 7.443 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.986 5.268 -1.112 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.182 5.647 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.341 6.581 -3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.866 7.973 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.504 7.583 -2.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.297 7.364 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.789 6.016 -1.573 1.00 0.00 H new ATOM 334 N SER A 26 -10.306 6.721 3.174 1.00 0.00 N ATOM 335 CA SER A 26 -9.673 7.641 4.111 1.00 0.00 C ATOM 336 C SER A 26 -8.451 6.998 4.761 1.00 0.00 C ATOM 337 O SER A 26 -7.400 7.627 4.891 1.00 0.00 O ATOM 338 CB SER A 26 -10.671 8.071 5.188 1.00 0.00 C ATOM 339 OG SER A 26 -10.932 7.013 6.094 1.00 0.00 O ATOM 0 H SER A 26 -11.306 6.587 3.325 1.00 0.00 H new ATOM 0 HA SER A 26 -9.347 8.520 3.556 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.277 8.930 5.731 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.602 8.390 4.719 1.00 0.00 H new ATOM 0 HG SER A 26 -11.571 7.314 6.773 1.00 0.00 H new ATOM 345 N HIS A 27 -8.597 5.742 5.168 1.00 0.00 N ATOM 346 CA HIS A 27 -7.506 5.012 5.805 1.00 0.00 C ATOM 347 C HIS A 27 -6.248 5.056 4.943 1.00 0.00 C ATOM 348 O HIS A 27 -5.204 5.548 5.375 1.00 0.00 O ATOM 349 CB HIS A 27 -7.914 3.561 6.059 1.00 0.00 C ATOM 350 CG HIS A 27 -8.941 3.407 7.139 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.805 2.335 7.209 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.237 4.197 8.197 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.590 2.473 8.263 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.265 3.595 8.880 1.00 0.00 N ATOM 0 H HIS A 27 -9.460 5.208 5.068 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.289 5.492 6.759 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.304 3.135 5.135 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.028 2.985 6.327 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.754 5.128 8.456 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.365 1.786 8.568 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.706 3.956 9.726 1.00 0.00 H new ATOM 362 N LEU A 28 -6.354 4.539 3.724 1.00 0.00 N ATOM 363 CA LEU A 28 -5.224 4.518 2.801 1.00 0.00 C ATOM 364 C LEU A 28 -4.691 5.927 2.561 1.00 0.00 C ATOM 365 O LEU A 28 -3.485 6.163 2.615 1.00 0.00 O ATOM 366 CB LEU A 28 -5.637 3.883 1.472 1.00 0.00 C ATOM 367 CG LEU A 28 -4.669 4.079 0.305 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.283 3.570 0.670 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.187 3.375 -0.941 1.00 0.00 C ATOM 0 H LEU A 28 -7.210 4.129 3.352 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.430 3.921 3.250 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.772 2.813 1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.607 4.288 1.185 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.597 5.146 0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.608 3.718 -0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.910 4.119 1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.337 2.508 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.486 3.525 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.288 2.308 -0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.159 3.787 -1.214 1.00 0.00 H new ATOM 381 N ASN A 29 -5.600 6.861 2.298 1.00 0.00 N ATOM 382 CA ASN A 29 -5.221 8.248 2.051 1.00 0.00 C ATOM 383 C ASN A 29 -4.343 8.781 3.179 1.00 0.00 C ATOM 384 O ASN A 29 -3.236 9.262 2.942 1.00 0.00 O ATOM 385 CB ASN A 29 -6.469 9.120 1.905 1.00 0.00 C ATOM 386 CG ASN A 29 -6.130 10.572 1.626 1.00 0.00 C ATOM 387 OD1 ASN A 29 -6.021 10.984 0.471 1.00 0.00 O ATOM 388 ND2 ASN A 29 -5.961 11.354 2.685 1.00 0.00 N ATOM 0 H ASN A 29 -6.603 6.683 2.250 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.650 8.284 1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.087 8.732 1.096 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.062 9.057 2.817 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.731 12.340 2.560 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.061 10.969 3.624 1.00 0.00 H new ATOM 395 N GLN A 30 -4.846 8.690 4.406 1.00 0.00 N ATOM 396 CA GLN A 30 -4.108 9.164 5.571 1.00 0.00 C ATOM 397 C GLN A 30 -2.891 8.284 5.839 1.00 0.00 C ATOM 398 O GLN A 30 -2.051 8.607 6.679 1.00 0.00 O ATOM 399 CB GLN A 30 -5.016 9.188 6.802 1.00 0.00 C ATOM 400 CG GLN A 30 -4.256 9.233 8.118 1.00 0.00 C ATOM 401 CD GLN A 30 -5.079 9.820 9.247 1.00 0.00 C ATOM 402 OE1 GLN A 30 -6.280 10.049 9.101 1.00 0.00 O ATOM 403 NE2 GLN A 30 -4.436 10.066 10.383 1.00 0.00 N ATOM 0 H GLN A 30 -5.761 8.293 4.619 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.763 10.177 5.364 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.673 10.056 6.742 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.654 8.304 6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.944 8.224 8.388 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.349 9.824 7.989 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.440 9.861 10.460 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.938 10.460 11.178 1.00 0.00 H new ATOM 412 N HIS A 31 -2.803 7.169 5.119 1.00 0.00 N ATOM 413 CA HIS A 31 -1.689 6.242 5.280 1.00 0.00 C ATOM 414 C HIS A 31 -0.539 6.609 4.347 1.00 0.00 C ATOM 415 O HIS A 31 0.628 6.550 4.733 1.00 0.00 O ATOM 416 CB HIS A 31 -2.146 4.809 5.005 1.00 0.00 C ATOM 417 CG HIS A 31 -1.059 3.923 4.481 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.252 3.158 5.297 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.647 3.681 3.214 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.610 2.486 4.555 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.390 2.784 3.288 1.00 0.00 N ATOM 0 H HIS A 31 -3.489 6.886 4.419 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.336 6.312 6.309 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.541 4.380 5.926 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.965 4.829 4.286 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.057 4.113 2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.366 1.808 4.923 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.907 2.409 2.493 1.00 0.00 H new ATOM 429 N GLN A 32 -0.877 6.985 3.118 1.00 0.00 N ATOM 430 CA GLN A 32 0.128 7.360 2.130 1.00 0.00 C ATOM 431 C GLN A 32 0.999 8.501 2.645 1.00 0.00 C ATOM 432 O GLN A 32 2.046 8.803 2.072 1.00 0.00 O ATOM 433 CB GLN A 32 -0.543 7.767 0.817 1.00 0.00 C ATOM 434 CG GLN A 32 -0.810 6.599 -0.118 1.00 0.00 C ATOM 435 CD GLN A 32 -1.698 6.978 -1.287 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.775 8.146 -1.670 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.374 5.991 -1.861 1.00 0.00 N ATOM 0 H GLN A 32 -1.839 7.038 2.782 1.00 0.00 H new ATOM 0 HA GLN A 32 0.765 6.494 1.951 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.486 8.266 1.040 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.089 8.494 0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.138 6.217 -0.496 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.279 5.790 0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.280 5.038 -1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.987 6.186 -2.652 1.00 0.00 H new ATOM 446 N ARG A 33 0.560 9.131 3.729 1.00 0.00 N ATOM 447 CA ARG A 33 1.298 10.240 4.321 1.00 0.00 C ATOM 448 C ARG A 33 2.647 9.770 4.859 1.00 0.00 C ATOM 449 O ARG A 33 3.539 10.578 5.118 1.00 0.00 O ATOM 450 CB ARG A 33 0.484 10.881 5.446 1.00 0.00 C ATOM 451 CG ARG A 33 -0.981 11.085 5.097 1.00 0.00 C ATOM 452 CD ARG A 33 -1.151 11.570 3.666 1.00 0.00 C ATOM 453 NE ARG A 33 -0.584 12.902 3.469 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.911 13.697 2.456 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.796 13.297 1.554 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.352 14.895 2.345 1.00 0.00 N ATOM 0 H ARG A 33 -0.304 8.892 4.216 1.00 0.00 H new ATOM 0 HA ARG A 33 1.475 10.982 3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.553 10.255 6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.926 11.845 5.699 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.522 10.148 5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.422 11.809 5.782 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.671 10.867 2.985 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.211 11.586 3.412 1.00 0.00 H new ATOM 0 HE ARG A 33 0.100 13.240 4.146 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.228 12.377 1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.045 13.910 0.777 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.329 15.206 3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.603 15.505 1.567 1.00 0.00 H new ATOM 470 N ILE A 34 2.787 8.459 5.023 1.00 0.00 N ATOM 471 CA ILE A 34 4.026 7.881 5.529 1.00 0.00 C ATOM 472 C ILE A 34 5.098 7.844 4.445 1.00 0.00 C ATOM 473 O ILE A 34 6.275 7.616 4.728 1.00 0.00 O ATOM 474 CB ILE A 34 3.805 6.455 6.067 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.582 5.480 4.909 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.624 6.428 7.025 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.263 4.071 5.359 1.00 0.00 C ATOM 0 H ILE A 34 2.058 7.777 4.813 1.00 0.00 H new ATOM 0 HA ILE A 34 4.361 8.520 6.346 1.00 0.00 H new ATOM 0 HB ILE A 34 4.696 6.145 6.612 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.766 5.848 4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.475 5.460 4.284 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.480 5.414 7.397 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.820 7.097 7.863 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.724 6.754 6.503 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.117 3.435 4.486 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.089 3.684 5.956 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.353 4.078 5.959 1.00 0.00 H new ATOM 489 N HIS A 35 4.684 8.070 3.203 1.00 0.00 N ATOM 490 CA HIS A 35 5.609 8.064 2.075 1.00 0.00 C ATOM 491 C HIS A 35 5.720 9.454 1.457 1.00 0.00 C ATOM 492 O HIS A 35 6.768 9.829 0.930 1.00 0.00 O ATOM 493 CB HIS A 35 5.152 7.058 1.018 1.00 0.00 C ATOM 494 CG HIS A 35 4.671 5.761 1.593 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.518 4.823 2.145 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.423 5.250 1.702 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.811 3.790 2.567 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.537 4.024 2.310 1.00 0.00 N ATOM 0 H HIS A 35 3.714 8.260 2.952 1.00 0.00 H new ATOM 0 HA HIS A 35 6.591 7.770 2.444 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.351 7.503 0.427 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.979 6.859 0.336 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.532 4.913 2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.508 5.719 1.372 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.208 2.905 3.042 1.00 0.00 H new