USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 TYR OH : rot 150:sc= 0 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.176 USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= -1.05 (180deg=-2.12!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -4.22! C(o=-4.2!,f=-10!) USER MOD Single : A 27 GLN : amide:sc= -2.71! C(o=-2.7!,f=-4.4!) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0225 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -154:sc= -0.229 (180deg=-1.07) USER MOD Single : A 41 ASN : amide:sc= -0.0552 X(o=-0.055,f=-0.25) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -157:sc= -0.0101 (180deg=-0.498) USER MOD Single : A 53 LYS NZ :NH3+ -110:sc= -0.145 (180deg=-1.59!) USER MOD Single : A 54 MET CE :methyl 154:sc= -2.21 (180deg=-4.02!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 58 GLN : amide:sc=-0.00613 X(o=-0.0061,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 2.606 -3.193 -4.748 1.00 0.00 N ATOM 186 CA LEU A 15 1.611 -2.456 -3.977 1.00 0.00 C ATOM 187 C LEU A 15 0.561 -1.834 -4.893 1.00 0.00 C ATOM 188 O LEU A 15 -0.625 -1.807 -4.567 1.00 0.00 O ATOM 189 CB LEU A 15 2.286 -1.368 -3.141 1.00 0.00 C ATOM 190 CG LEU A 15 2.653 -0.083 -3.885 1.00 0.00 C ATOM 191 CD1 LEU A 15 1.476 0.881 -3.898 1.00 0.00 C ATOM 192 CD2 LEU A 15 3.873 0.570 -3.251 1.00 0.00 C ATOM 0 HA LEU A 15 1.112 -3.159 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.624 -1.110 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.194 -1.784 -2.704 1.00 0.00 H new ATOM 0 HG LEU A 15 2.897 -0.339 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.756 1.789 -4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.628 0.413 -4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.200 1.132 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.120 1.483 -3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.656 0.813 -2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.718 -0.118 -3.295 1.00 0.00 H new ATOM 204 N SER A 16 1.008 -1.336 -6.042 1.00 0.00 N ATOM 205 CA SER A 16 0.110 -0.712 -7.005 1.00 0.00 C ATOM 206 C SER A 16 -0.982 -1.685 -7.440 1.00 0.00 C ATOM 207 O SER A 16 -2.156 -1.327 -7.516 1.00 0.00 O ATOM 208 CB SER A 16 0.893 -0.227 -8.226 1.00 0.00 C ATOM 209 OG SER A 16 1.084 -1.277 -9.159 1.00 0.00 O ATOM 0 H SER A 16 1.987 -1.353 -6.328 1.00 0.00 H new ATOM 0 HA SER A 16 -0.362 0.144 -6.522 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.358 0.594 -8.703 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.860 0.164 -7.910 1.00 0.00 H new ATOM 0 HG SER A 16 1.585 -0.941 -9.931 1.00 0.00 H new ATOM 215 N LEU A 17 -0.583 -2.920 -7.725 1.00 0.00 N ATOM 216 CA LEU A 17 -1.525 -3.948 -8.154 1.00 0.00 C ATOM 217 C LEU A 17 -2.490 -4.306 -7.028 1.00 0.00 C ATOM 218 O LEU A 17 -3.611 -4.752 -7.276 1.00 0.00 O ATOM 219 CB LEU A 17 -0.772 -5.199 -8.612 1.00 0.00 C ATOM 220 CG LEU A 17 0.009 -5.071 -9.920 1.00 0.00 C ATOM 221 CD1 LEU A 17 1.078 -6.148 -10.010 1.00 0.00 C ATOM 222 CD2 LEU A 17 -0.933 -5.150 -11.112 1.00 0.00 C ATOM 0 H LEU A 17 0.386 -3.234 -7.667 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.101 -3.552 -8.990 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.077 -5.489 -7.824 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.490 -6.012 -8.719 1.00 0.00 H new ATOM 0 HG LEU A 17 0.501 -4.098 -9.935 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.624 -6.041 -10.947 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.769 -6.045 -9.174 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.608 -7.131 -9.973 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.361 -5.057 -12.035 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.453 -6.108 -11.102 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.662 -4.341 -11.054 1.00 0.00 H new ATOM 234 N LEU A 18 -2.049 -4.105 -5.792 1.00 0.00 N ATOM 235 CA LEU A 18 -2.874 -4.403 -4.626 1.00 0.00 C ATOM 236 C LEU A 18 -3.921 -3.317 -4.409 1.00 0.00 C ATOM 237 O LEU A 18 -5.063 -3.604 -4.048 1.00 0.00 O ATOM 238 CB LEU A 18 -1.999 -4.542 -3.379 1.00 0.00 C ATOM 239 CG LEU A 18 -1.409 -5.930 -3.124 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.278 -5.851 -2.110 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.489 -6.890 -2.647 1.00 0.00 C ATOM 0 H LEU A 18 -1.124 -3.737 -5.570 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.389 -5.347 -4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.178 -3.829 -3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.592 -4.256 -2.510 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.003 -6.309 -4.062 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.130 -6.848 -1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.507 -5.198 -2.491 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.659 -5.451 -1.170 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.051 -7.872 -2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.925 -6.516 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.266 -6.971 -3.407 1.00 0.00 H new ATOM 253 N LYS A 19 -3.527 -2.068 -4.632 1.00 0.00 N ATOM 254 CA LYS A 19 -4.432 -0.937 -4.463 1.00 0.00 C ATOM 255 C LYS A 19 -5.762 -1.196 -5.162 1.00 0.00 C ATOM 256 O LYS A 19 -6.816 -0.777 -4.686 1.00 0.00 O ATOM 257 CB LYS A 19 -3.793 0.340 -5.014 1.00 0.00 C ATOM 258 CG LYS A 19 -2.909 1.060 -4.011 1.00 0.00 C ATOM 259 CD LYS A 19 -2.773 2.536 -4.346 1.00 0.00 C ATOM 260 CE LYS A 19 -3.918 3.348 -3.759 1.00 0.00 C ATOM 261 NZ LYS A 19 -5.176 3.176 -4.535 1.00 0.00 N ATOM 0 H LYS A 19 -2.586 -1.813 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.621 -0.810 -3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.200 0.089 -5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.581 1.018 -5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.328 0.950 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.922 0.597 -3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.825 2.912 -3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.752 2.664 -5.428 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.085 3.045 -2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.643 4.403 -3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.805 3.986 -4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.954 3.123 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.650 2.299 -4.238 1.00 0.00 H new ATOM 275 N ALA A 20 -5.704 -1.891 -6.295 1.00 0.00 N ATOM 276 CA ALA A 20 -6.905 -2.208 -7.057 1.00 0.00 C ATOM 277 C ALA A 20 -8.029 -2.682 -6.142 1.00 0.00 C ATOM 278 O ALA A 20 -9.198 -2.370 -6.365 1.00 0.00 O ATOM 279 CB ALA A 20 -6.598 -3.264 -8.109 1.00 0.00 C ATOM 0 H ALA A 20 -4.839 -2.244 -6.704 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.239 -1.298 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.504 -3.492 -8.671 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.834 -2.888 -8.789 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.237 -4.169 -7.621 1.00 0.00 H new ATOM 285 N TYR A 21 -7.665 -3.437 -5.111 1.00 0.00 N ATOM 286 CA TYR A 21 -8.643 -3.957 -4.162 1.00 0.00 C ATOM 287 C TYR A 21 -8.958 -2.925 -3.084 1.00 0.00 C ATOM 288 O TYR A 21 -10.103 -2.496 -2.933 1.00 0.00 O ATOM 289 CB TYR A 21 -8.125 -5.242 -3.517 1.00 0.00 C ATOM 290 CG TYR A 21 -7.955 -6.383 -4.494 1.00 0.00 C ATOM 291 CD1 TYR A 21 -9.022 -7.209 -4.824 1.00 0.00 C ATOM 292 CD2 TYR A 21 -6.725 -6.636 -5.090 1.00 0.00 C ATOM 293 CE1 TYR A 21 -8.870 -8.252 -5.716 1.00 0.00 C ATOM 294 CE2 TYR A 21 -6.563 -7.676 -5.983 1.00 0.00 C ATOM 295 CZ TYR A 21 -7.639 -8.482 -6.293 1.00 0.00 C ATOM 296 OH TYR A 21 -7.483 -9.521 -7.184 1.00 0.00 O ATOM 0 H TYR A 21 -6.701 -3.702 -4.911 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.560 -4.177 -4.708 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.167 -5.038 -3.039 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.815 -5.548 -2.731 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.988 -7.032 -4.375 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.880 -6.007 -4.850 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.711 -8.884 -5.960 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.600 -7.858 -6.436 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.786 -9.293 -7.834 1.00 0.00 H new ATOM 306 N TYR A 22 -7.934 -2.531 -2.334 1.00 0.00 N ATOM 307 CA TYR A 22 -8.100 -1.551 -1.268 1.00 0.00 C ATOM 308 C TYR A 22 -9.022 -0.417 -1.707 1.00 0.00 C ATOM 309 O TYR A 22 -9.908 0.001 -0.963 1.00 0.00 O ATOM 310 CB TYR A 22 -6.740 -0.984 -0.850 1.00 0.00 C ATOM 311 CG TYR A 22 -6.838 0.171 0.120 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.416 0.005 1.373 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.352 1.429 -0.215 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.508 1.056 2.263 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.438 2.487 0.669 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.017 2.296 1.907 1.00 0.00 C ATOM 317 OH TYR A 22 -7.106 3.346 2.790 1.00 0.00 O ATOM 0 H TYR A 22 -6.980 -2.876 -2.445 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.555 -2.055 -0.415 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.148 -1.779 -0.397 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.204 -0.655 -1.740 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.800 -0.964 1.655 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.899 1.582 -1.183 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.961 0.909 3.232 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.054 3.458 0.393 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.713 4.148 2.386 1.00 0.00 H new ATOM 327 N ALA A 23 -8.804 0.076 -2.922 1.00 0.00 N ATOM 328 CA ALA A 23 -9.615 1.159 -3.464 1.00 0.00 C ATOM 329 C ALA A 23 -11.065 1.039 -3.009 1.00 0.00 C ATOM 330 O ALA A 23 -11.591 1.925 -2.332 1.00 0.00 O ATOM 331 CB ALA A 23 -9.535 1.169 -4.984 1.00 0.00 C ATOM 0 H ALA A 23 -8.072 -0.258 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.220 2.101 -3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.145 1.983 -5.375 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.499 1.311 -5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.903 0.220 -5.374 1.00 0.00 H new ATOM 337 N LEU A 24 -11.709 -0.062 -3.385 1.00 0.00 N ATOM 338 CA LEU A 24 -13.100 -0.298 -3.015 1.00 0.00 C ATOM 339 C LEU A 24 -13.199 -0.883 -1.610 1.00 0.00 C ATOM 340 O LEU A 24 -14.096 -0.535 -0.843 1.00 0.00 O ATOM 341 CB LEU A 24 -13.762 -1.242 -4.020 1.00 0.00 C ATOM 342 CG LEU A 24 -13.017 -2.546 -4.307 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.994 -3.642 -4.704 1.00 0.00 C ATOM 344 CD2 LEU A 24 -11.976 -2.336 -5.395 1.00 0.00 C ATOM 0 H LEU A 24 -11.290 -0.804 -3.945 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.620 0.660 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.759 -1.489 -3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -13.892 -0.706 -4.960 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.504 -2.858 -3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.446 -4.563 -4.905 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.702 -3.810 -3.892 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.536 -3.340 -5.600 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.455 -3.274 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.467 -2.001 -6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.258 -1.582 -5.071 1.00 0.00 H new ATOM 356 N ASN A 25 -12.268 -1.771 -1.277 1.00 0.00 N ATOM 357 CA ASN A 25 -12.249 -2.402 0.037 1.00 0.00 C ATOM 358 C ASN A 25 -11.339 -1.638 0.995 1.00 0.00 C ATOM 359 O ASN A 25 -10.146 -1.919 1.089 1.00 0.00 O ATOM 360 CB ASN A 25 -11.782 -3.854 -0.079 1.00 0.00 C ATOM 361 CG ASN A 25 -12.197 -4.693 1.115 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.213 -4.213 2.249 1.00 0.00 O ATOM 363 ND2 ASN A 25 -12.535 -5.952 0.864 1.00 0.00 N ATOM 0 H ASN A 25 -11.517 -2.070 -1.899 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.263 -2.384 0.436 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.193 -4.293 -0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.697 -3.877 -0.176 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.823 -6.565 1.627 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.507 -6.307 -0.092 1.00 0.00 H new ATOM 370 N ALA A 26 -11.914 -0.672 1.704 1.00 0.00 N ATOM 371 CA ALA A 26 -11.158 0.130 2.656 1.00 0.00 C ATOM 372 C ALA A 26 -10.522 -0.746 3.729 1.00 0.00 C ATOM 373 O ALA A 26 -9.327 -0.639 4.004 1.00 0.00 O ATOM 374 CB ALA A 26 -12.055 1.180 3.292 1.00 0.00 C ATOM 0 H ALA A 26 -12.902 -0.426 1.636 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.357 0.633 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.476 1.772 4.001 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.457 1.833 2.517 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.876 0.689 3.814 1.00 0.00 H new ATOM 380 N GLN A 27 -11.329 -1.613 4.334 1.00 0.00 N ATOM 381 CA GLN A 27 -10.845 -2.506 5.380 1.00 0.00 C ATOM 382 C GLN A 27 -11.251 -3.949 5.094 1.00 0.00 C ATOM 383 O GLN A 27 -12.227 -4.464 5.644 1.00 0.00 O ATOM 384 CB GLN A 27 -11.385 -2.072 6.744 1.00 0.00 C ATOM 385 CG GLN A 27 -12.893 -1.883 6.768 1.00 0.00 C ATOM 386 CD GLN A 27 -13.319 -0.514 6.273 1.00 0.00 C ATOM 387 OE1 GLN A 27 -13.954 -0.389 5.227 1.00 0.00 O ATOM 388 NE2 GLN A 27 -12.970 0.521 7.027 1.00 0.00 N ATOM 0 H GLN A 27 -12.320 -1.715 4.117 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.757 -2.449 5.395 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.109 -2.818 7.489 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.905 -1.138 7.035 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.361 -2.650 6.151 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.257 -2.027 7.785 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.443 0.371 7.887 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.229 1.467 6.746 1.00 0.00 H new ATOM 397 N PRO A 28 -10.490 -4.616 4.216 1.00 0.00 N ATOM 398 CA PRO A 28 -10.752 -6.007 3.838 1.00 0.00 C ATOM 399 C PRO A 28 -10.465 -6.982 4.977 1.00 0.00 C ATOM 400 O PRO A 28 -9.553 -6.766 5.774 1.00 0.00 O ATOM 401 CB PRO A 28 -9.788 -6.247 2.674 1.00 0.00 C ATOM 402 CG PRO A 28 -8.682 -5.274 2.891 1.00 0.00 C ATOM 403 CD PRO A 28 -9.313 -4.063 3.523 1.00 0.00 C ATOM 0 HA PRO A 28 -11.799 -6.169 3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.418 -7.272 2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.278 -6.082 1.714 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.913 -5.696 3.538 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.199 -5.015 1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.632 -3.571 4.217 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.597 -3.322 2.776 1.00 0.00 H new ATOM 411 N SER A 29 -11.249 -8.053 5.045 1.00 0.00 N ATOM 412 CA SER A 29 -11.080 -9.059 6.087 1.00 0.00 C ATOM 413 C SER A 29 -10.069 -10.119 5.661 1.00 0.00 C ATOM 414 O SER A 29 -9.449 -10.012 4.603 1.00 0.00 O ATOM 415 CB SER A 29 -12.422 -9.717 6.411 1.00 0.00 C ATOM 416 OG SER A 29 -13.124 -10.054 5.227 1.00 0.00 O ATOM 0 H SER A 29 -12.007 -8.246 4.391 1.00 0.00 H new ATOM 0 HA SER A 29 -10.702 -8.562 6.980 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.256 -10.614 7.007 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.026 -9.040 7.015 1.00 0.00 H new ATOM 0 HG SER A 29 -13.978 -10.475 5.461 1.00 0.00 H new ATOM 422 N ALA A 30 -9.910 -11.143 6.493 1.00 0.00 N ATOM 423 CA ALA A 30 -8.977 -12.225 6.202 1.00 0.00 C ATOM 424 C ALA A 30 -9.394 -12.989 4.951 1.00 0.00 C ATOM 425 O ALA A 30 -8.616 -13.125 4.007 1.00 0.00 O ATOM 426 CB ALA A 30 -8.877 -13.169 7.391 1.00 0.00 C ATOM 0 H ALA A 30 -10.415 -11.246 7.373 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.997 -11.786 6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.177 -13.972 7.160 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.524 -12.619 8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.859 -13.593 7.603 1.00 0.00 H new ATOM 432 N GLU A 31 -10.628 -13.488 4.951 1.00 0.00 N ATOM 433 CA GLU A 31 -11.147 -14.240 3.816 1.00 0.00 C ATOM 434 C GLU A 31 -10.837 -13.526 2.502 1.00 0.00 C ATOM 435 O GLU A 31 -10.543 -14.164 1.493 1.00 0.00 O ATOM 436 CB GLU A 31 -12.657 -14.440 3.956 1.00 0.00 C ATOM 437 CG GLU A 31 -13.036 -15.654 4.787 1.00 0.00 C ATOM 438 CD GLU A 31 -14.536 -15.808 4.946 1.00 0.00 C ATOM 439 OE1 GLU A 31 -15.173 -14.885 5.495 1.00 0.00 O ATOM 440 OE2 GLU A 31 -15.073 -16.852 4.519 1.00 0.00 O ATOM 0 H GLU A 31 -11.285 -13.384 5.724 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.658 -15.214 3.804 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.092 -13.550 4.410 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.095 -14.539 2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.630 -16.551 4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.577 -15.573 5.772 1.00 0.00 H new ATOM 447 N GLU A 32 -10.907 -12.198 2.526 1.00 0.00 N ATOM 448 CA GLU A 32 -10.635 -11.398 1.338 1.00 0.00 C ATOM 449 C GLU A 32 -9.136 -11.187 1.155 1.00 0.00 C ATOM 450 O GLU A 32 -8.624 -11.217 0.036 1.00 0.00 O ATOM 451 CB GLU A 32 -11.345 -10.046 1.434 1.00 0.00 C ATOM 452 CG GLU A 32 -12.839 -10.121 1.168 1.00 0.00 C ATOM 453 CD GLU A 32 -13.161 -10.730 -0.181 1.00 0.00 C ATOM 454 OE1 GLU A 32 -12.879 -10.079 -1.209 1.00 0.00 O ATOM 455 OE2 GLU A 32 -13.697 -11.859 -0.211 1.00 0.00 O ATOM 0 H GLU A 32 -11.150 -11.655 3.354 1.00 0.00 H new ATOM 0 HA GLU A 32 -11.015 -11.939 0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.182 -9.630 2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.892 -9.356 0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.315 -10.711 1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.264 -9.119 1.221 1.00 0.00 H new ATOM 462 N LEU A 33 -8.435 -10.973 2.265 1.00 0.00 N ATOM 463 CA LEU A 33 -6.993 -10.755 2.228 1.00 0.00 C ATOM 464 C LEU A 33 -6.273 -11.971 1.651 1.00 0.00 C ATOM 465 O LEU A 33 -5.549 -11.864 0.661 1.00 0.00 O ATOM 466 CB LEU A 33 -6.467 -10.458 3.633 1.00 0.00 C ATOM 467 CG LEU A 33 -6.657 -9.024 4.131 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.610 -8.976 5.649 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.600 -8.107 3.532 1.00 0.00 C ATOM 0 H LEU A 33 -8.842 -10.946 3.200 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.796 -9.899 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.959 -11.133 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.403 -10.692 3.658 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.637 -8.674 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.747 -7.948 5.985 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.405 -9.600 6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.645 -9.345 5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.750 -7.091 3.897 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.609 -8.455 3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.683 -8.118 2.445 1.00 0.00 H new ATOM 481 N SER A 34 -6.479 -13.127 2.275 1.00 0.00 N ATOM 482 CA SER A 34 -5.850 -14.362 1.824 1.00 0.00 C ATOM 483 C SER A 34 -6.001 -14.529 0.315 1.00 0.00 C ATOM 484 O SER A 34 -5.041 -14.854 -0.385 1.00 0.00 O ATOM 485 CB SER A 34 -6.461 -15.564 2.546 1.00 0.00 C ATOM 486 OG SER A 34 -5.986 -16.782 2.000 1.00 0.00 O ATOM 0 H SER A 34 -7.077 -13.233 3.095 1.00 0.00 H new ATOM 0 HA SER A 34 -4.788 -14.307 2.061 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.216 -15.518 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.547 -15.526 2.467 1.00 0.00 H new ATOM 0 HG SER A 34 -6.390 -17.535 2.480 1.00 0.00 H new ATOM 492 N LYS A 35 -7.213 -14.306 -0.180 1.00 0.00 N ATOM 493 CA LYS A 35 -7.492 -14.431 -1.606 1.00 0.00 C ATOM 494 C LYS A 35 -6.641 -13.458 -2.414 1.00 0.00 C ATOM 495 O LYS A 35 -5.808 -13.869 -3.222 1.00 0.00 O ATOM 496 CB LYS A 35 -8.977 -14.177 -1.879 1.00 0.00 C ATOM 497 CG LYS A 35 -9.500 -14.893 -3.113 1.00 0.00 C ATOM 498 CD LYS A 35 -10.665 -14.148 -3.739 1.00 0.00 C ATOM 499 CE LYS A 35 -10.186 -13.096 -4.729 1.00 0.00 C ATOM 500 NZ LYS A 35 -9.909 -11.794 -4.062 1.00 0.00 N ATOM 0 H LYS A 35 -8.019 -14.038 0.385 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.241 -15.446 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.557 -14.494 -1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.138 -13.105 -1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.697 -14.994 -3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.815 -15.901 -2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.320 -14.856 -4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.256 -13.671 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.282 -13.449 -5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.941 -12.955 -5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.018 -11.022 -4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.578 -11.656 -3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.937 -11.793 -3.692 1.00 0.00 H new ATOM 514 N ILE A 36 -6.856 -12.166 -2.190 1.00 0.00 N ATOM 515 CA ILE A 36 -6.105 -11.133 -2.896 1.00 0.00 C ATOM 516 C ILE A 36 -4.629 -11.500 -2.998 1.00 0.00 C ATOM 517 O ILE A 36 -3.980 -11.228 -4.007 1.00 0.00 O ATOM 518 CB ILE A 36 -6.238 -9.766 -2.201 1.00 0.00 C ATOM 519 CG1 ILE A 36 -7.700 -9.319 -2.179 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.372 -8.730 -2.901 1.00 0.00 C ATOM 521 CD1 ILE A 36 -7.977 -8.201 -1.197 1.00 0.00 C ATOM 0 H ILE A 36 -7.543 -11.809 -1.526 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.529 -11.063 -3.898 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.893 -9.864 -1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.986 -8.993 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.329 -10.174 -1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.477 -7.769 -2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.329 -9.045 -2.868 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.689 -8.633 -3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.034 -7.936 -1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -7.722 -8.530 -0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -7.375 -7.331 -1.457 1.00 0.00 H new ATOM 533 N ALA A 37 -4.105 -12.119 -1.946 1.00 0.00 N ATOM 534 CA ALA A 37 -2.706 -12.526 -1.918 1.00 0.00 C ATOM 535 C ALA A 37 -2.424 -13.595 -2.968 1.00 0.00 C ATOM 536 O ALA A 37 -1.387 -13.568 -3.632 1.00 0.00 O ATOM 537 CB ALA A 37 -2.331 -13.035 -0.533 1.00 0.00 C ATOM 0 H ALA A 37 -4.628 -12.350 -1.101 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.096 -11.653 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.283 -13.335 -0.527 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.486 -12.243 0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.955 -13.891 -0.279 1.00 0.00 H new ATOM 543 N ASP A 38 -3.351 -14.534 -3.115 1.00 0.00 N ATOM 544 CA ASP A 38 -3.202 -15.612 -4.086 1.00 0.00 C ATOM 545 C ASP A 38 -3.123 -15.057 -5.504 1.00 0.00 C ATOM 546 O ASP A 38 -2.643 -15.728 -6.418 1.00 0.00 O ATOM 547 CB ASP A 38 -4.371 -16.593 -3.975 1.00 0.00 C ATOM 548 CG ASP A 38 -4.154 -17.847 -4.798 1.00 0.00 C ATOM 549 OD1 ASP A 38 -4.491 -17.833 -6.001 1.00 0.00 O ATOM 550 OD2 ASP A 38 -3.647 -18.843 -4.240 1.00 0.00 O ATOM 0 H ASP A 38 -4.215 -14.571 -2.574 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.273 -16.139 -3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.513 -16.868 -2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.287 -16.101 -4.302 1.00 0.00 H new ATOM 555 N SER A 39 -3.597 -13.827 -5.683 1.00 0.00 N ATOM 556 CA SER A 39 -3.584 -13.184 -6.991 1.00 0.00 C ATOM 557 C SER A 39 -2.224 -12.552 -7.271 1.00 0.00 C ATOM 558 O SER A 39 -1.684 -12.675 -8.371 1.00 0.00 O ATOM 559 CB SER A 39 -4.681 -12.120 -7.072 1.00 0.00 C ATOM 560 OG SER A 39 -4.625 -11.423 -8.304 1.00 0.00 O ATOM 0 H SER A 39 -3.995 -13.256 -4.937 1.00 0.00 H new ATOM 0 HA SER A 39 -3.773 -13.947 -7.746 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.658 -12.591 -6.961 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.571 -11.416 -6.247 1.00 0.00 H new ATOM 0 HG SER A 39 -5.337 -10.750 -8.332 1.00 0.00 H new ATOM 566 N VAL A 40 -1.676 -11.873 -6.267 1.00 0.00 N ATOM 567 CA VAL A 40 -0.379 -11.221 -6.405 1.00 0.00 C ATOM 568 C VAL A 40 0.754 -12.169 -6.029 1.00 0.00 C ATOM 569 O VAL A 40 1.875 -11.738 -5.763 1.00 0.00 O ATOM 570 CB VAL A 40 -0.290 -9.959 -5.527 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.182 -8.859 -6.081 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.662 -10.284 -4.087 1.00 0.00 C ATOM 0 H VAL A 40 -2.110 -11.761 -5.351 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.277 -10.934 -7.452 1.00 0.00 H new ATOM 0 HB VAL A 40 0.739 -9.600 -5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.106 -7.975 -5.447 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.865 -8.608 -7.093 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.216 -9.204 -6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.594 -9.381 -3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.682 -10.668 -4.052 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.022 -11.036 -3.695 1.00 0.00 H new ATOM 582 N ASN A 41 0.454 -13.464 -6.008 1.00 0.00 N ATOM 583 CA ASN A 41 1.449 -14.474 -5.664 1.00 0.00 C ATOM 584 C ASN A 41 2.167 -14.112 -4.368 1.00 0.00 C ATOM 585 O ASN A 41 3.375 -14.311 -4.238 1.00 0.00 O ATOM 586 CB ASN A 41 2.465 -14.624 -6.798 1.00 0.00 C ATOM 587 CG ASN A 41 3.195 -15.953 -6.747 1.00 0.00 C ATOM 588 OD1 ASN A 41 4.282 -16.056 -6.180 1.00 0.00 O ATOM 589 ND2 ASN A 41 2.596 -16.979 -7.342 1.00 0.00 N ATOM 0 H ASN A 41 -0.470 -13.839 -6.225 1.00 0.00 H new ATOM 0 HA ASN A 41 0.932 -15.423 -5.519 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.953 -14.530 -7.756 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.190 -13.812 -6.743 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.038 -17.898 -7.340 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.694 -16.847 -7.800 1.00 0.00 H new ATOM 596 N LEU A 42 1.414 -13.580 -3.410 1.00 0.00 N ATOM 597 CA LEU A 42 1.977 -13.190 -2.123 1.00 0.00 C ATOM 598 C LEU A 42 1.172 -13.788 -0.973 1.00 0.00 C ATOM 599 O LEU A 42 -0.006 -14.119 -1.114 1.00 0.00 O ATOM 600 CB LEU A 42 2.011 -11.667 -1.998 1.00 0.00 C ATOM 601 CG LEU A 42 3.141 -10.956 -2.745 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.913 -9.453 -2.755 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.487 -11.290 -2.119 1.00 0.00 C ATOM 0 H LEU A 42 0.413 -13.409 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 42 2.995 -13.575 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.061 -11.272 -2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.084 -11.411 -0.941 1.00 0.00 H new ATOM 0 HG LEU A 42 3.146 -11.308 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.727 -8.965 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.968 -9.232 -3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.880 -9.083 -1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.279 -10.776 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.494 -10.968 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.654 -12.366 -2.167 1.00 0.00 H new ATOM 615 N PRO A 43 1.820 -13.928 0.193 1.00 0.00 N ATOM 616 CA PRO A 43 1.182 -14.484 1.390 1.00 0.00 C ATOM 617 C PRO A 43 0.131 -13.547 1.975 1.00 0.00 C ATOM 618 O PRO A 43 -0.037 -12.418 1.511 1.00 0.00 O ATOM 619 CB PRO A 43 2.349 -14.653 2.368 1.00 0.00 C ATOM 620 CG PRO A 43 3.361 -13.652 1.927 1.00 0.00 C ATOM 621 CD PRO A 43 3.224 -13.555 0.432 1.00 0.00 C ATOM 0 HA PRO A 43 0.650 -15.410 1.174 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.034 -14.471 3.395 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.752 -15.665 2.333 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.185 -12.685 2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.367 -13.965 2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.439 -12.548 0.073 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.911 -14.229 -0.079 1.00 0.00 H new ATOM 629 N LEU A 44 -0.575 -14.020 2.996 1.00 0.00 N ATOM 630 CA LEU A 44 -1.610 -13.224 3.645 1.00 0.00 C ATOM 631 C LEU A 44 -0.993 -12.146 4.532 1.00 0.00 C ATOM 632 O LEU A 44 -1.567 -11.072 4.710 1.00 0.00 O ATOM 633 CB LEU A 44 -2.525 -14.124 4.478 1.00 0.00 C ATOM 634 CG LEU A 44 -3.270 -13.443 5.627 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.313 -12.476 5.090 1.00 0.00 C ATOM 636 CD2 LEU A 44 -3.920 -14.482 6.531 1.00 0.00 C ATOM 0 H LEU A 44 -0.449 -14.951 3.392 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.199 -12.736 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.260 -14.577 3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.926 -14.936 4.890 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.549 -12.876 6.216 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.832 -12.002 5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.824 -11.713 4.485 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.032 -13.020 4.477 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.446 -13.980 7.343 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.628 -15.076 5.953 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.152 -15.135 6.945 1.00 0.00 H new ATOM 648 N ASP A 45 0.179 -12.442 5.083 1.00 0.00 N ATOM 649 CA ASP A 45 0.875 -11.496 5.949 1.00 0.00 C ATOM 650 C ASP A 45 1.375 -10.297 5.153 1.00 0.00 C ATOM 651 O ASP A 45 0.986 -9.158 5.413 1.00 0.00 O ATOM 652 CB ASP A 45 2.048 -12.184 6.650 1.00 0.00 C ATOM 653 CG ASP A 45 1.647 -12.808 7.973 1.00 0.00 C ATOM 654 OD1 ASP A 45 0.822 -12.204 8.689 1.00 0.00 O ATOM 655 OD2 ASP A 45 2.159 -13.902 8.291 1.00 0.00 O ATOM 0 H ASP A 45 0.667 -13.327 4.946 1.00 0.00 H new ATOM 0 HA ASP A 45 0.169 -11.141 6.700 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.456 -12.955 5.997 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.842 -11.457 6.820 1.00 0.00 H new ATOM 660 N VAL A 46 2.241 -10.559 4.178 1.00 0.00 N ATOM 661 CA VAL A 46 2.795 -9.500 3.342 1.00 0.00 C ATOM 662 C VAL A 46 1.716 -8.506 2.929 1.00 0.00 C ATOM 663 O VAL A 46 1.936 -7.294 2.939 1.00 0.00 O ATOM 664 CB VAL A 46 3.461 -10.073 2.077 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.739 -8.967 1.071 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.741 -10.812 2.438 1.00 0.00 C ATOM 0 H VAL A 46 2.574 -11.495 3.948 1.00 0.00 H new ATOM 0 HA VAL A 46 3.549 -8.987 3.939 1.00 0.00 H new ATOM 0 HB VAL A 46 2.775 -10.784 1.617 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.210 -9.392 0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.802 -8.487 0.790 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.405 -8.229 1.517 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.199 -11.211 1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.434 -10.124 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.509 -11.632 3.118 1.00 0.00 H new ATOM 676 N VAL A 47 0.548 -9.024 2.565 1.00 0.00 N ATOM 677 CA VAL A 47 -0.567 -8.182 2.149 1.00 0.00 C ATOM 678 C VAL A 47 -1.180 -7.455 3.341 1.00 0.00 C ATOM 679 O VAL A 47 -1.555 -6.285 3.243 1.00 0.00 O ATOM 680 CB VAL A 47 -1.663 -9.007 1.447 1.00 0.00 C ATOM 681 CG1 VAL A 47 -2.833 -8.117 1.058 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.094 -9.717 0.227 1.00 0.00 C ATOM 0 H VAL A 47 0.349 -10.024 2.550 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.167 -7.451 1.446 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.028 -9.763 2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.597 -8.716 0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.254 -7.658 1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.487 -7.338 0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.881 -10.295 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -0.702 -8.979 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.291 -10.386 0.537 1.00 0.00 H new ATOM 692 N LYS A 48 -1.278 -8.152 4.467 1.00 0.00 N ATOM 693 CA LYS A 48 -1.845 -7.573 5.679 1.00 0.00 C ATOM 694 C LYS A 48 -1.082 -6.317 6.089 1.00 0.00 C ATOM 695 O LYS A 48 -1.682 -5.309 6.462 1.00 0.00 O ATOM 696 CB LYS A 48 -1.815 -8.595 6.819 1.00 0.00 C ATOM 697 CG LYS A 48 -3.057 -9.466 6.887 1.00 0.00 C ATOM 698 CD LYS A 48 -2.913 -10.562 7.929 1.00 0.00 C ATOM 699 CE LYS A 48 -3.376 -10.092 9.300 1.00 0.00 C ATOM 700 NZ LYS A 48 -3.881 -11.220 10.132 1.00 0.00 N ATOM 0 H LYS A 48 -0.972 -9.120 4.566 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.879 -7.298 5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.940 -9.234 6.700 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.699 -8.068 7.766 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.923 -8.848 7.125 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.243 -9.913 5.910 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.495 -11.432 7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.871 -10.878 7.984 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.549 -9.603 9.815 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.163 -9.347 9.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.187 -10.859 11.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.687 -11.671 9.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.123 -11.919 10.266 1.00 0.00 H new ATOM 714 N LYS A 49 0.243 -6.384 6.017 1.00 0.00 N ATOM 715 CA LYS A 49 1.087 -5.251 6.376 1.00 0.00 C ATOM 716 C LYS A 49 0.696 -4.008 5.586 1.00 0.00 C ATOM 717 O LYS A 49 0.205 -3.031 6.150 1.00 0.00 O ATOM 718 CB LYS A 49 2.559 -5.587 6.126 1.00 0.00 C ATOM 719 CG LYS A 49 3.253 -6.214 7.323 1.00 0.00 C ATOM 720 CD LYS A 49 2.764 -7.632 7.570 1.00 0.00 C ATOM 721 CE LYS A 49 1.565 -7.653 8.507 1.00 0.00 C ATOM 722 NZ LYS A 49 0.991 -9.019 8.644 1.00 0.00 N ATOM 0 H LYS A 49 0.756 -7.212 5.713 1.00 0.00 H new ATOM 0 HA LYS A 49 0.943 -5.044 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.628 -6.269 5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.088 -4.676 5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.330 -6.223 7.157 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.072 -5.606 8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.494 -8.095 6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.571 -8.227 7.997 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.865 -7.285 9.488 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.800 -6.974 8.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.002 -8.950 8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.042 -9.510 7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.531 -9.553 9.354 1.00 0.00 H new ATOM 736 N TRP A 50 0.916 -4.052 4.276 1.00 0.00 N ATOM 737 CA TRP A 50 0.586 -2.928 3.407 1.00 0.00 C ATOM 738 C TRP A 50 -0.708 -2.258 3.855 1.00 0.00 C ATOM 739 O TRP A 50 -0.739 -1.054 4.111 1.00 0.00 O ATOM 740 CB TRP A 50 0.456 -3.398 1.958 1.00 0.00 C ATOM 741 CG TRP A 50 0.103 -2.296 1.005 1.00 0.00 C ATOM 742 CD1 TRP A 50 0.969 -1.556 0.251 1.00 0.00 C ATOM 743 CD2 TRP A 50 -1.210 -1.810 0.707 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.272 -0.639 -0.498 1.00 0.00 N ATOM 745 CE2 TRP A 50 -1.066 -0.775 -0.237 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.493 -2.150 1.143 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -2.157 -0.078 -0.748 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.575 -1.458 0.635 1.00 0.00 C ATOM 749 CH2 TRP A 50 -3.402 -0.431 -0.304 1.00 0.00 C ATOM 0 H TRP A 50 1.321 -4.854 3.793 1.00 0.00 H new ATOM 0 HA TRP A 50 1.394 -2.199 3.473 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.396 -3.852 1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.307 -4.175 1.903 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.042 -1.674 0.245 1.00 0.00 H new ATOM 0 HE1 TRP A 50 0.684 0.034 -1.144 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.636 -2.940 1.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -2.025 0.714 -1.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.571 -1.712 0.967 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.268 0.091 -0.684 1.00 0.00 H new ATOM 760 N PHE A 51 -1.776 -3.043 3.945 1.00 0.00 N ATOM 761 CA PHE A 51 -3.074 -2.525 4.360 1.00 0.00 C ATOM 762 C PHE A 51 -2.953 -1.723 5.653 1.00 0.00 C ATOM 763 O PHE A 51 -3.386 -0.574 5.726 1.00 0.00 O ATOM 764 CB PHE A 51 -4.069 -3.671 4.550 1.00 0.00 C ATOM 765 CG PHE A 51 -4.746 -4.094 3.279 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.650 -3.254 2.646 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.481 -5.331 2.714 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.275 -3.639 1.475 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.103 -5.722 1.543 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.002 -4.876 0.923 1.00 0.00 C ATOM 0 H PHE A 51 -1.768 -4.041 3.736 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.439 -1.863 3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.547 -4.528 4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.827 -3.367 5.272 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.868 -2.287 3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.780 -5.998 3.194 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -6.976 -2.974 0.992 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -4.886 -6.689 1.113 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.490 -5.181 0.009 1.00 0.00 H new ATOM 780 N GLU A 52 -2.359 -2.340 6.670 1.00 0.00 N ATOM 781 CA GLU A 52 -2.181 -1.686 7.961 1.00 0.00 C ATOM 782 C GLU A 52 -1.386 -0.393 7.810 1.00 0.00 C ATOM 783 O GLU A 52 -1.599 0.572 8.546 1.00 0.00 O ATOM 784 CB GLU A 52 -1.469 -2.622 8.940 1.00 0.00 C ATOM 785 CG GLU A 52 -2.362 -3.724 9.484 1.00 0.00 C ATOM 786 CD GLU A 52 -3.300 -3.233 10.571 1.00 0.00 C ATOM 787 OE1 GLU A 52 -3.905 -2.156 10.388 1.00 0.00 O ATOM 788 OE2 GLU A 52 -3.428 -3.924 11.603 1.00 0.00 O ATOM 0 H GLU A 52 -1.993 -3.291 6.625 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.168 -1.443 8.355 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.612 -3.073 8.440 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.080 -2.036 9.773 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.948 -4.148 8.668 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -1.741 -4.527 9.881 1.00 0.00 H new ATOM 795 N LYS A 53 -0.467 -0.378 6.850 1.00 0.00 N ATOM 796 CA LYS A 53 0.360 0.796 6.599 1.00 0.00 C ATOM 797 C LYS A 53 -0.455 1.907 5.945 1.00 0.00 C ATOM 798 O LYS A 53 -0.417 3.056 6.384 1.00 0.00 O ATOM 799 CB LYS A 53 1.547 0.427 5.705 1.00 0.00 C ATOM 800 CG LYS A 53 2.775 -0.021 6.479 1.00 0.00 C ATOM 801 CD LYS A 53 2.704 -1.498 6.830 1.00 0.00 C ATOM 802 CE LYS A 53 3.757 -1.878 7.859 1.00 0.00 C ATOM 803 NZ LYS A 53 3.348 -3.065 8.660 1.00 0.00 N ATOM 0 H LYS A 53 -0.276 -1.167 6.232 1.00 0.00 H new ATOM 0 HA LYS A 53 0.732 1.158 7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.245 -0.370 5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.809 1.288 5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.670 0.171 5.887 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.865 0.567 7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.713 -1.733 7.218 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.843 -2.094 5.928 1.00 0.00 H new ATOM 0 HE2 LYS A 53 4.699 -2.089 7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.935 -1.034 8.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 3.138 -2.770 9.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.500 -3.494 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.120 -3.761 8.668 1.00 0.00 H new ATOM 817 N MET A 54 -1.193 1.556 4.897 1.00 0.00 N ATOM 818 CA MET A 54 -2.019 2.524 4.186 1.00 0.00 C ATOM 819 C MET A 54 -3.097 3.096 5.104 1.00 0.00 C ATOM 820 O MET A 54 -3.195 4.310 5.277 1.00 0.00 O ATOM 821 CB MET A 54 -2.667 1.873 2.963 1.00 0.00 C ATOM 822 CG MET A 54 -3.647 2.783 2.239 1.00 0.00 C ATOM 823 SD MET A 54 -2.823 3.981 1.171 1.00 0.00 S ATOM 824 CE MET A 54 -2.552 2.996 -0.300 1.00 0.00 C ATOM 0 H MET A 54 -1.236 0.609 4.522 1.00 0.00 H new ATOM 0 HA MET A 54 -1.376 3.340 3.856 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.886 1.567 2.267 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.187 0.968 3.276 1.00 0.00 H new ATOM 0 HG2 MET A 54 -4.327 2.176 1.641 1.00 0.00 H new ATOM 0 HG3 MET A 54 -4.254 3.313 2.972 1.00 0.00 H new ATOM 0 HE1 MET A 54 -2.494 3.650 -1.170 1.00 0.00 H new ATOM 0 HE2 MET A 54 -1.619 2.442 -0.200 1.00 0.00 H new ATOM 0 HE3 MET A 54 -3.378 2.296 -0.427 1.00 0.00 H new ATOM 834 N GLN A 55 -3.901 2.212 5.686 1.00 0.00 N ATOM 835 CA GLN A 55 -4.972 2.630 6.583 1.00 0.00 C ATOM 836 C GLN A 55 -4.438 3.549 7.677 1.00 0.00 C ATOM 837 O GLN A 55 -5.153 4.417 8.177 1.00 0.00 O ATOM 838 CB GLN A 55 -5.646 1.410 7.211 1.00 0.00 C ATOM 839 CG GLN A 55 -6.672 0.748 6.304 1.00 0.00 C ATOM 840 CD GLN A 55 -7.612 -0.170 7.060 1.00 0.00 C ATOM 841 OE1 GLN A 55 -8.621 0.272 7.612 1.00 0.00 O ATOM 842 NE2 GLN A 55 -7.287 -1.458 7.088 1.00 0.00 N ATOM 0 H GLN A 55 -3.831 1.203 5.553 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.708 3.181 5.997 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.882 0.679 7.476 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.134 1.712 8.138 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.253 1.518 5.796 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.155 0.177 5.533 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.442 -1.781 6.617 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -7.883 -2.124 7.580 1.00 0.00 H new ATOM 851 N ALA A 56 -3.176 3.351 8.045 1.00 0.00 N ATOM 852 CA ALA A 56 -2.546 4.164 9.079 1.00 0.00 C ATOM 853 C ALA A 56 -2.066 5.496 8.513 1.00 0.00 C ATOM 854 O ALA A 56 -2.017 6.501 9.222 1.00 0.00 O ATOM 855 CB ALA A 56 -1.385 3.408 9.708 1.00 0.00 C ATOM 0 H ALA A 56 -2.570 2.635 7.643 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.290 4.372 9.847 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.923 4.026 10.478 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.752 2.484 10.155 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.647 3.172 8.942 1.00 0.00 H new ATOM 861 N GLY A 57 -1.711 5.499 7.232 1.00 0.00 N ATOM 862 CA GLY A 57 -1.241 6.714 6.594 1.00 0.00 C ATOM 863 C GLY A 57 0.260 6.714 6.384 1.00 0.00 C ATOM 864 O GLY A 57 0.869 7.769 6.216 1.00 0.00 O ATOM 0 H GLY A 57 -1.741 4.680 6.624 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.740 6.832 5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.520 7.573 7.205 1.00 0.00 H new ATOM 868 N GLN A 58 0.858 5.527 6.399 1.00 0.00 N ATOM 869 CA GLN A 58 2.299 5.395 6.211 1.00 0.00 C ATOM 870 C GLN A 58 2.659 5.412 4.729 1.00 0.00 C ATOM 871 O GLN A 58 3.613 6.074 4.321 1.00 0.00 O ATOM 872 CB GLN A 58 2.801 4.102 6.855 1.00 0.00 C ATOM 873 CG GLN A 58 2.441 3.975 8.327 1.00 0.00 C ATOM 874 CD GLN A 58 3.107 5.032 9.184 1.00 0.00 C ATOM 875 OE1 GLN A 58 4.324 5.213 9.132 1.00 0.00 O ATOM 876 NE2 GLN A 58 2.312 5.736 9.981 1.00 0.00 N ATOM 0 H GLN A 58 0.368 4.643 6.539 1.00 0.00 H new ATOM 0 HA GLN A 58 2.782 6.245 6.693 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.386 3.252 6.314 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.885 4.050 6.749 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.359 4.049 8.440 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.732 2.987 8.684 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.309 5.552 9.992 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.705 6.460 10.582 1.00 0.00 H new ATOM 885 N ILE A 59 1.889 4.681 3.930 1.00 0.00 N ATOM 886 CA ILE A 59 2.127 4.614 2.493 1.00 0.00 C ATOM 887 C ILE A 59 2.175 6.008 1.878 1.00 0.00 C ATOM 888 O ILE A 59 1.221 6.778 1.984 1.00 0.00 O ATOM 889 CB ILE A 59 1.039 3.788 1.781 1.00 0.00 C ATOM 890 CG1 ILE A 59 0.948 2.389 2.394 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.332 3.701 0.291 1.00 0.00 C ATOM 892 CD1 ILE A 59 2.181 1.545 2.161 1.00 0.00 C ATOM 0 H ILE A 59 1.096 4.127 4.253 1.00 0.00 H new ATOM 0 HA ILE A 59 3.092 4.126 2.355 1.00 0.00 H new ATOM 0 HB ILE A 59 0.079 4.286 1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.779 2.482 3.467 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.082 1.875 1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.555 3.114 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.352 4.704 -0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.299 3.222 0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.045 0.567 2.623 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.340 1.421 1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 59 3.048 2.038 2.602 1.00 0.00 H new