USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 294 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 44 MET CE :methyl -131:sc= -8.48! (180deg=-10.9!) USER MOD Set 1.2: A 53 THR OG1 : rot 36:sc= -0.235 USER MOD Set 2.1: A 21 CYS SG : rot 138:sc= 1.23 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.17 K(o=0.55,f=-1.1) USER MOD Set 2.3: A 40 CYS SG : rot -43:sc= -0.446 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= -0.402 USER MOD Set 3.1: A 32 CYS SG : rot -136:sc= -0.905 USER MOD Set 3.2: A 34 THR OG1 : rot -130:sc= 0 USER MOD Set 3.3: A 48 HIS :FLIP no HD1:sc= -2.69! F(o=-7.3,f=-6.8!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -3.21! C(o=-6.8!,f=-7.5!) USER MOD Set 4.1: A 20 LYS NZ :NH3+ -143:sc= 0.166 (180deg=-1.92!) USER MOD Set 4.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -116:sc= -0.0467 (180deg=-3.35!) USER MOD Single : A 33 GLN : amide:sc= -0.169 K(o=-0.17,f=-0.69) USER MOD Single : A 36 GLN : amide:sc= -1.96! C(o=-2!,f=-2.1!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.343 USER MOD Single : A 46 GLN : amide:sc= -0.0386 X(o=-0.039,f=-0.44) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.216 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.731 9.406 -2.215 1.00 0.00 N ATOM 275 CA LYS A 20 1.478 9.787 -1.573 1.00 0.00 C ATOM 276 C LYS A 20 0.294 9.544 -2.503 1.00 0.00 C ATOM 277 O LYS A 20 0.462 9.402 -3.715 1.00 0.00 O ATOM 278 CB LYS A 20 1.521 11.259 -1.158 1.00 0.00 C ATOM 279 CG LYS A 20 2.266 11.503 0.143 1.00 0.00 C ATOM 280 CD LYS A 20 2.632 12.968 0.310 1.00 0.00 C ATOM 281 CE LYS A 20 2.676 13.368 1.777 1.00 0.00 C ATOM 282 NZ LYS A 20 1.486 12.873 2.522 1.00 0.00 N ATOM 0 HA LYS A 20 1.352 9.169 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.994 11.838 -1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.501 11.629 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.648 11.183 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.171 10.896 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.603 13.156 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.906 13.588 -0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.582 12.971 2.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.728 14.454 1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.196 13.583 3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.705 12.706 1.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.725 11.984 3.006 1.00 0.00 H new ATOM 296 N CYS A 21 -0.904 9.500 -1.930 1.00 0.00 N ATOM 297 CA CYS A 21 -2.117 9.276 -2.707 1.00 0.00 C ATOM 298 C CYS A 21 -2.511 10.534 -3.475 1.00 0.00 C ATOM 299 O CYS A 21 -2.691 11.610 -2.903 1.00 0.00 O ATOM 300 CB CYS A 21 -3.263 8.845 -1.790 1.00 0.00 C ATOM 301 SG CYS A 21 -4.816 8.473 -2.666 1.00 0.00 S ATOM 0 H CYS A 21 -1.061 9.617 -0.929 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.917 8.481 -3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.954 7.962 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.449 9.635 -1.063 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.348 7.397 -2.167 1.00 0.00 H new ATOM 306 N PRO A 22 -2.649 10.399 -4.802 1.00 0.00 N ATOM 307 CA PRO A 22 -3.024 11.514 -5.677 1.00 0.00 C ATOM 308 C PRO A 22 -4.471 11.950 -5.473 1.00 0.00 C ATOM 309 O PRO A 22 -4.883 13.008 -5.946 1.00 0.00 O ATOM 310 CB PRO A 22 -2.831 10.941 -7.083 1.00 0.00 C ATOM 311 CG PRO A 22 -2.987 9.469 -6.918 1.00 0.00 C ATOM 312 CD PRO A 22 -2.449 9.147 -5.551 1.00 0.00 C ATOM 0 HA PRO A 22 -2.429 12.405 -5.480 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.569 11.342 -7.778 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.848 11.193 -7.481 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.033 9.175 -7.005 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.439 8.929 -7.690 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.985 8.315 -5.094 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.397 8.865 -5.589 1.00 0.00 H new ATOM 320 N VAL A 23 -5.237 11.127 -4.764 1.00 0.00 N ATOM 321 CA VAL A 23 -6.638 11.428 -4.496 1.00 0.00 C ATOM 322 C VAL A 23 -6.811 12.060 -3.119 1.00 0.00 C ATOM 323 O VAL A 23 -7.641 12.950 -2.931 1.00 0.00 O ATOM 324 CB VAL A 23 -7.511 10.162 -4.580 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.976 10.507 -4.357 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.317 9.470 -5.921 1.00 0.00 C ATOM 0 H VAL A 23 -4.911 10.247 -4.365 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.961 12.134 -5.261 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.200 9.475 -3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.577 9.600 -4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.098 10.955 -3.371 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.304 11.213 -5.120 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.941 8.577 -5.963 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.600 10.149 -6.725 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.271 9.187 -6.036 1.00 0.00 H new ATOM 336 N HIS A 24 -6.020 11.594 -2.157 1.00 0.00 N ATOM 337 CA HIS A 24 -6.084 12.114 -0.796 1.00 0.00 C ATOM 338 C HIS A 24 -4.843 12.941 -0.472 1.00 0.00 C ATOM 339 O HIS A 24 -4.942 14.039 0.074 1.00 0.00 O ATOM 340 CB HIS A 24 -6.222 10.967 0.205 1.00 0.00 C ATOM 341 CG HIS A 24 -7.514 10.219 0.084 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.636 9.036 -0.615 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.745 10.491 0.578 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.885 8.613 -0.546 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.579 9.478 0.172 1.00 0.00 N ATOM 0 H HIS A 24 -5.328 10.858 -2.295 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.959 12.759 -0.721 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.394 10.272 0.065 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.136 11.365 1.216 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.879 8.562 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.020 11.345 1.179 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.273 7.713 -0.999 1.00 0.00 H new ATOM 353 N GLY A 25 -3.675 12.405 -0.811 1.00 0.00 N ATOM 354 CA GLY A 25 -2.432 13.106 -0.547 1.00 0.00 C ATOM 355 C GLY A 25 -1.712 12.570 0.674 1.00 0.00 C ATOM 356 O GLY A 25 -0.905 13.271 1.286 1.00 0.00 O ATOM 0 H GLY A 25 -3.567 11.497 -1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.779 13.022 -1.416 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.640 14.167 -0.406 1.00 0.00 H new ATOM 360 N LYS A 26 -2.004 11.324 1.032 1.00 0.00 N ATOM 361 CA LYS A 26 -1.379 10.693 2.188 1.00 0.00 C ATOM 362 C LYS A 26 -0.325 9.681 1.752 1.00 0.00 C ATOM 363 O LYS A 26 -0.551 8.888 0.837 1.00 0.00 O ATOM 364 CB LYS A 26 -2.437 10.004 3.053 1.00 0.00 C ATOM 365 CG LYS A 26 -3.718 10.806 3.200 1.00 0.00 C ATOM 366 CD LYS A 26 -3.661 11.733 4.403 1.00 0.00 C ATOM 367 CE LYS A 26 -4.753 12.789 4.346 1.00 0.00 C ATOM 368 NZ LYS A 26 -4.302 14.016 3.633 1.00 0.00 N ATOM 0 H LYS A 26 -2.670 10.731 0.537 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.889 11.470 2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.674 9.033 2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.020 9.817 4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.888 11.391 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.564 10.126 3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.765 11.150 5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.686 12.218 4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.629 12.379 3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.059 13.050 5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.075 14.711 3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.482 14.422 4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.034 13.772 2.658 1.00 0.00 H new ATOM 382 N THR A 27 0.827 9.710 2.415 1.00 0.00 N ATOM 383 CA THR A 27 1.916 8.794 2.096 1.00 0.00 C ATOM 384 C THR A 27 1.428 7.351 2.061 1.00 0.00 C ATOM 385 O THR A 27 1.358 6.685 3.093 1.00 0.00 O ATOM 386 CB THR A 27 3.065 8.912 3.114 1.00 0.00 C ATOM 387 OG1 THR A 27 3.760 10.150 2.929 1.00 0.00 O ATOM 388 CG2 THR A 27 4.038 7.751 2.968 1.00 0.00 C ATOM 0 H THR A 27 1.030 10.358 3.176 1.00 0.00 H new ATOM 0 HA THR A 27 2.285 9.073 1.109 1.00 0.00 H new ATOM 0 HB THR A 27 2.637 8.884 4.116 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.488 10.217 3.582 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.841 7.856 3.697 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.512 6.812 3.140 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.458 7.753 1.962 1.00 0.00 H new ATOM 396 N MET A 28 1.091 6.873 0.867 1.00 0.00 N ATOM 397 CA MET A 28 0.611 5.506 0.699 1.00 0.00 C ATOM 398 C MET A 28 1.510 4.520 1.438 1.00 0.00 C ATOM 399 O MET A 28 2.649 4.284 1.037 1.00 0.00 O ATOM 400 CB MET A 28 0.550 5.144 -0.786 1.00 0.00 C ATOM 401 CG MET A 28 -0.437 5.987 -1.577 1.00 0.00 C ATOM 402 SD MET A 28 -0.590 5.452 -3.292 1.00 0.00 S ATOM 403 CE MET A 28 0.746 6.369 -4.054 1.00 0.00 C ATOM 0 H MET A 28 1.141 7.412 0.002 1.00 0.00 H new ATOM 0 HA MET A 28 -0.391 5.444 1.122 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.543 5.259 -1.221 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.278 4.093 -0.884 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.415 5.940 -1.097 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.120 7.029 -1.553 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.337 7.076 -4.775 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.299 6.912 -3.287 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.417 5.678 -4.564 1.00 0.00 H new ATOM 413 N GLU A 29 0.989 3.947 2.519 1.00 0.00 N ATOM 414 CA GLU A 29 1.746 2.987 3.314 1.00 0.00 C ATOM 415 C GLU A 29 1.163 1.584 3.173 1.00 0.00 C ATOM 416 O GLU A 29 1.349 0.732 4.042 1.00 0.00 O ATOM 417 CB GLU A 29 1.752 3.403 4.787 1.00 0.00 C ATOM 418 CG GLU A 29 2.002 4.887 4.999 1.00 0.00 C ATOM 419 CD GLU A 29 2.682 5.180 6.323 1.00 0.00 C ATOM 420 OE1 GLU A 29 2.298 4.562 7.337 1.00 0.00 O ATOM 421 OE2 GLU A 29 3.599 6.028 6.343 1.00 0.00 O ATOM 0 H GLU A 29 0.047 4.131 2.864 1.00 0.00 H new ATOM 0 HA GLU A 29 2.771 2.975 2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.795 3.137 5.235 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.519 2.835 5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.619 5.268 4.185 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.053 5.421 4.956 1.00 0.00 H new ATOM 428 N LEU A 30 0.457 1.352 2.072 1.00 0.00 N ATOM 429 CA LEU A 30 -0.155 0.052 1.816 1.00 0.00 C ATOM 430 C LEU A 30 -0.039 -0.323 0.342 1.00 0.00 C ATOM 431 O LEU A 30 0.281 0.517 -0.500 1.00 0.00 O ATOM 432 CB LEU A 30 -1.626 0.067 2.235 1.00 0.00 C ATOM 433 CG LEU A 30 -1.930 0.700 3.594 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.312 1.334 3.590 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.821 -0.338 4.701 1.00 0.00 C ATOM 0 H LEU A 30 0.294 2.046 1.343 1.00 0.00 H new ATOM 0 HA LEU A 30 0.377 -0.695 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.195 0.600 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.991 -0.960 2.245 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.195 1.482 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.511 1.779 4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.356 2.107 2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.062 0.571 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.040 0.129 5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.534 -1.142 4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.810 -0.746 4.719 1.00 0.00 H new ATOM 447 N PHE A 31 -0.302 -1.589 0.036 1.00 0.00 N ATOM 448 CA PHE A 31 -0.227 -2.076 -1.336 1.00 0.00 C ATOM 449 C PHE A 31 -1.357 -3.059 -1.627 1.00 0.00 C ATOM 450 O PHE A 31 -1.422 -4.139 -1.038 1.00 0.00 O ATOM 451 CB PHE A 31 1.125 -2.745 -1.590 1.00 0.00 C ATOM 452 CG PHE A 31 1.221 -3.412 -2.933 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.525 -2.676 -4.066 1.00 0.00 C ATOM 454 CD2 PHE A 31 1.007 -4.775 -3.061 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.613 -3.287 -5.303 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.095 -5.392 -4.295 1.00 0.00 C ATOM 457 CZ PHE A 31 1.399 -4.646 -5.417 1.00 0.00 C ATOM 0 H PHE A 31 -0.569 -2.297 0.720 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.332 -1.221 -2.004 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.913 -1.996 -1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.307 -3.486 -0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.695 -1.613 -3.982 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.769 -5.362 -2.187 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.849 -2.702 -6.179 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.926 -6.455 -4.382 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.469 -5.125 -6.382 1.00 0.00 H new ATOM 467 N CYS A 32 -2.247 -2.678 -2.537 1.00 0.00 N ATOM 468 CA CYS A 32 -3.375 -3.523 -2.906 1.00 0.00 C ATOM 469 C CYS A 32 -2.897 -4.804 -3.584 1.00 0.00 C ATOM 470 O CYS A 32 -1.954 -4.784 -4.375 1.00 0.00 O ATOM 471 CB CYS A 32 -4.325 -2.766 -3.836 1.00 0.00 C ATOM 472 SG CYS A 32 -5.963 -3.542 -4.018 1.00 0.00 S ATOM 0 H CYS A 32 -2.208 -1.788 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.908 -3.792 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.455 -1.752 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.863 -2.682 -4.820 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.307 -3.540 -5.272 1.00 0.00 H new ATOM 477 N GLN A 33 -3.554 -5.915 -3.268 1.00 0.00 N ATOM 478 CA GLN A 33 -3.195 -7.205 -3.846 1.00 0.00 C ATOM 479 C GLN A 33 -4.085 -7.533 -5.040 1.00 0.00 C ATOM 480 O GLN A 33 -3.737 -8.366 -5.878 1.00 0.00 O ATOM 481 CB GLN A 33 -3.306 -8.309 -2.793 1.00 0.00 C ATOM 482 CG GLN A 33 -2.302 -8.172 -1.659 1.00 0.00 C ATOM 483 CD GLN A 33 -1.955 -9.503 -1.023 1.00 0.00 C ATOM 484 OE1 GLN A 33 -2.707 -10.472 -1.134 1.00 0.00 O ATOM 485 NE2 GLN A 33 -0.811 -9.558 -0.351 1.00 0.00 N ATOM 0 H GLN A 33 -4.337 -5.948 -2.615 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.163 -7.145 -4.191 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.314 -8.303 -2.378 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.166 -9.276 -3.276 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.392 -7.707 -2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.708 -7.505 -0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.218 -8.731 -0.285 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.525 -10.428 0.099 1.00 0.00 H new ATOM 494 N THR A 34 -5.238 -6.874 -5.111 1.00 0.00 N ATOM 495 CA THR A 34 -6.179 -7.096 -6.201 1.00 0.00 C ATOM 496 C THR A 34 -5.651 -6.521 -7.510 1.00 0.00 C ATOM 497 O THR A 34 -5.576 -7.219 -8.521 1.00 0.00 O ATOM 498 CB THR A 34 -7.552 -6.469 -5.894 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.201 -7.198 -4.847 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.433 -6.461 -7.134 1.00 0.00 C ATOM 0 H THR A 34 -5.542 -6.182 -4.426 1.00 0.00 H new ATOM 0 HA THR A 34 -6.295 -8.175 -6.303 1.00 0.00 H new ATOM 0 HB THR A 34 -7.392 -5.439 -5.574 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.116 -7.419 -5.120 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.397 -6.014 -6.892 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.950 -5.880 -7.920 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.584 -7.484 -7.480 1.00 0.00 H new ATOM 508 N ASP A 35 -5.285 -5.244 -7.484 1.00 0.00 N ATOM 509 CA ASP A 35 -4.762 -4.575 -8.669 1.00 0.00 C ATOM 510 C ASP A 35 -3.255 -4.365 -8.555 1.00 0.00 C ATOM 511 O ASP A 35 -2.653 -3.667 -9.369 1.00 0.00 O ATOM 512 CB ASP A 35 -5.462 -3.230 -8.873 1.00 0.00 C ATOM 513 CG ASP A 35 -5.915 -2.610 -7.566 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.078 -2.482 -6.649 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.108 -2.253 -7.460 1.00 0.00 O ATOM 0 H ASP A 35 -5.341 -4.652 -6.655 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.958 -5.213 -9.531 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.784 -2.544 -9.382 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.325 -3.368 -9.525 1.00 0.00 H new ATOM 520 N GLN A 36 -2.654 -4.975 -7.538 1.00 0.00 N ATOM 521 CA GLN A 36 -1.218 -4.854 -7.316 1.00 0.00 C ATOM 522 C GLN A 36 -0.764 -3.406 -7.471 1.00 0.00 C ATOM 523 O GLN A 36 0.181 -3.115 -8.206 1.00 0.00 O ATOM 524 CB GLN A 36 -0.453 -5.748 -8.293 1.00 0.00 C ATOM 525 CG GLN A 36 -0.258 -7.170 -7.791 1.00 0.00 C ATOM 526 CD GLN A 36 -1.434 -8.070 -8.118 1.00 0.00 C ATOM 527 OE1 GLN A 36 -2.079 -7.915 -9.155 1.00 0.00 O ATOM 528 NE2 GLN A 36 -1.718 -9.018 -7.233 1.00 0.00 N ATOM 0 H GLN A 36 -3.139 -5.557 -6.855 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.004 -5.176 -6.297 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.989 -5.777 -9.242 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.523 -5.304 -8.491 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.647 -7.586 -8.233 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.107 -7.153 -6.712 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.156 -9.110 -6.387 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.498 -9.654 -7.400 1.00 0.00 H new ATOM 537 N THR A 37 -1.443 -2.500 -6.774 1.00 0.00 N ATOM 538 CA THR A 37 -1.111 -1.082 -6.835 1.00 0.00 C ATOM 539 C THR A 37 -1.029 -0.476 -5.439 1.00 0.00 C ATOM 540 O THR A 37 -1.700 -0.934 -4.513 1.00 0.00 O ATOM 541 CB THR A 37 -2.145 -0.298 -7.664 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.533 0.860 -8.242 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.324 0.124 -6.799 1.00 0.00 C ATOM 0 H THR A 37 -2.227 -2.723 -6.160 1.00 0.00 H new ATOM 0 HA THR A 37 -0.137 -1.006 -7.318 1.00 0.00 H new ATOM 0 HB THR A 37 -2.511 -0.949 -8.458 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.197 1.352 -8.769 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.041 0.676 -7.406 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.806 -0.761 -6.383 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.971 0.760 -5.987 1.00 0.00 H new ATOM 551 N CYS A 38 -0.205 0.555 -5.294 1.00 0.00 N ATOM 552 CA CYS A 38 -0.037 1.225 -4.009 1.00 0.00 C ATOM 553 C CYS A 38 -1.250 2.089 -3.682 1.00 0.00 C ATOM 554 O CYS A 38 -1.947 2.562 -4.580 1.00 0.00 O ATOM 555 CB CYS A 38 1.228 2.085 -4.021 1.00 0.00 C ATOM 556 SG CYS A 38 2.741 1.167 -4.391 1.00 0.00 S ATOM 0 H CYS A 38 0.357 0.946 -6.050 1.00 0.00 H new ATOM 0 HA CYS A 38 0.059 0.460 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.108 2.879 -4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.336 2.566 -3.049 1.00 0.00 H new ATOM 0 HG CYS A 38 3.755 1.980 -4.380 1.00 0.00 H new ATOM 562 N ILE A 39 -1.498 2.288 -2.392 1.00 0.00 N ATOM 563 CA ILE A 39 -2.628 3.094 -1.948 1.00 0.00 C ATOM 564 C ILE A 39 -2.441 3.556 -0.507 1.00 0.00 C ATOM 565 O ILE A 39 -1.520 3.116 0.183 1.00 0.00 O ATOM 566 CB ILE A 39 -3.953 2.315 -2.056 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.876 1.019 -1.246 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.273 2.016 -3.513 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.218 0.548 -0.731 1.00 0.00 C ATOM 0 H ILE A 39 -0.932 1.902 -1.636 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.672 3.963 -2.604 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.754 2.930 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.440 0.237 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.203 1.167 -0.401 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.212 1.465 -3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.365 2.952 -4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.472 1.417 -3.946 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.087 -0.375 -0.166 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.648 1.312 -0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.887 0.367 -1.572 1.00 0.00 H new ATOM 581 N CYS A 40 -3.320 4.445 -0.057 1.00 0.00 N ATOM 582 CA CYS A 40 -3.253 4.967 1.302 1.00 0.00 C ATOM 583 C CYS A 40 -4.319 4.324 2.185 1.00 0.00 C ATOM 584 O CYS A 40 -5.280 3.736 1.688 1.00 0.00 O ATOM 585 CB CYS A 40 -3.430 6.487 1.297 1.00 0.00 C ATOM 586 SG CYS A 40 -5.103 7.040 0.834 1.00 0.00 S ATOM 0 H CYS A 40 -4.088 4.819 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.272 4.723 1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.193 6.873 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.710 6.924 0.605 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.524 6.346 -0.181 1.00 0.00 H new ATOM 591 N TYR A 41 -4.141 4.440 3.496 1.00 0.00 N ATOM 592 CA TYR A 41 -5.086 3.868 4.449 1.00 0.00 C ATOM 593 C TYR A 41 -6.501 4.372 4.182 1.00 0.00 C ATOM 594 O TYR A 41 -7.475 3.632 4.330 1.00 0.00 O ATOM 595 CB TYR A 41 -4.671 4.213 5.880 1.00 0.00 C ATOM 596 CG TYR A 41 -3.927 5.524 5.995 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.575 6.735 5.781 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.576 5.553 6.320 1.00 0.00 C ATOM 599 CE1 TYR A 41 -3.899 7.935 5.885 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.892 6.748 6.427 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.558 7.937 6.208 1.00 0.00 C ATOM 602 OH TYR A 41 -1.881 9.130 6.313 1.00 0.00 O ATOM 0 H TYR A 41 -3.352 4.925 3.923 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.076 2.785 4.326 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.561 4.254 6.508 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.042 3.413 6.270 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.625 6.738 5.529 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.052 4.625 6.492 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.418 8.867 5.714 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.842 6.752 6.681 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.946 8.956 6.548 1.00 0.00 H new ATOM 612 N LEU A 42 -6.607 5.636 3.787 1.00 0.00 N ATOM 613 CA LEU A 42 -7.903 6.240 3.498 1.00 0.00 C ATOM 614 C LEU A 42 -8.553 5.582 2.286 1.00 0.00 C ATOM 615 O LEU A 42 -9.775 5.598 2.137 1.00 0.00 O ATOM 616 CB LEU A 42 -7.743 7.742 3.253 1.00 0.00 C ATOM 617 CG LEU A 42 -7.272 8.571 4.448 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.516 10.051 4.201 1.00 0.00 C ATOM 619 CD2 LEU A 42 -7.972 8.118 5.721 1.00 0.00 C ATOM 0 H LEU A 42 -5.812 6.262 3.660 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.550 6.085 4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.035 7.883 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.701 8.139 2.916 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.200 8.417 4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.174 10.625 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.967 10.367 3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.581 10.224 4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.624 8.719 6.561 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.049 8.241 5.608 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.745 7.068 5.907 1.00 0.00 H new ATOM 631 N CYS A 43 -7.728 5.000 1.421 1.00 0.00 N ATOM 632 CA CYS A 43 -8.221 4.334 0.222 1.00 0.00 C ATOM 633 C CYS A 43 -8.760 2.945 0.554 1.00 0.00 C ATOM 634 O CYS A 43 -9.913 2.630 0.263 1.00 0.00 O ATOM 635 CB CYS A 43 -7.108 4.225 -0.821 1.00 0.00 C ATOM 636 SG CYS A 43 -7.013 5.645 -1.959 1.00 0.00 S ATOM 0 H CYS A 43 -6.714 4.977 1.529 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.035 4.933 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.152 4.120 -0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.258 3.316 -1.403 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.040 5.461 -2.802 1.00 0.00 H new ATOM 641 N MET A 44 -7.916 2.120 1.166 1.00 0.00 N ATOM 642 CA MET A 44 -8.307 0.766 1.539 1.00 0.00 C ATOM 643 C MET A 44 -9.645 0.769 2.271 1.00 0.00 C ATOM 644 O MET A 44 -10.324 -0.255 2.349 1.00 0.00 O ATOM 645 CB MET A 44 -7.232 0.126 2.419 1.00 0.00 C ATOM 646 CG MET A 44 -7.205 0.670 3.838 1.00 0.00 C ATOM 647 SD MET A 44 -6.680 -0.562 5.045 1.00 0.00 S ATOM 648 CE MET A 44 -5.118 -1.083 4.339 1.00 0.00 C ATOM 0 H MET A 44 -6.958 2.366 1.414 1.00 0.00 H new ATOM 0 HA MET A 44 -8.414 0.181 0.626 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.397 -0.951 2.455 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.256 0.284 1.959 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.531 1.526 3.882 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.198 1.032 4.103 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.080 -2.172 4.303 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.023 -0.683 3.330 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.299 -0.712 4.955 1.00 0.00 H new ATOM 658 N PHE A 45 -10.019 1.926 2.806 1.00 0.00 N ATOM 659 CA PHE A 45 -11.276 2.062 3.534 1.00 0.00 C ATOM 660 C PHE A 45 -12.416 2.423 2.586 1.00 0.00 C ATOM 661 O PHE A 45 -13.552 1.988 2.772 1.00 0.00 O ATOM 662 CB PHE A 45 -11.146 3.127 4.624 1.00 0.00 C ATOM 663 CG PHE A 45 -9.992 2.894 5.556 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.599 1.606 5.885 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.301 3.962 6.105 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.537 1.388 6.742 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.238 3.749 6.963 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.856 2.461 7.283 1.00 0.00 C ATOM 0 H PHE A 45 -9.470 2.784 2.749 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.504 1.103 3.999 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.032 4.104 4.154 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.069 3.158 5.203 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.129 0.763 5.467 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.596 4.972 5.860 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.240 0.379 6.989 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.706 4.590 7.383 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.027 2.293 7.955 1.00 0.00 H new ATOM 678 N GLN A 46 -12.104 3.223 1.572 1.00 0.00 N ATOM 679 CA GLN A 46 -13.102 3.644 0.596 1.00 0.00 C ATOM 680 C GLN A 46 -12.742 3.147 -0.800 1.00 0.00 C ATOM 681 O GLN A 46 -13.345 2.202 -1.306 1.00 0.00 O ATOM 682 CB GLN A 46 -13.229 5.169 0.591 1.00 0.00 C ATOM 683 CG GLN A 46 -14.269 5.695 1.567 1.00 0.00 C ATOM 684 CD GLN A 46 -14.893 6.999 1.108 1.00 0.00 C ATOM 685 OE1 GLN A 46 -15.272 7.143 -0.055 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.003 7.956 2.021 1.00 0.00 N ATOM 0 H GLN A 46 -11.168 3.593 1.405 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.059 3.208 0.881 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.261 5.607 0.833 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.486 5.501 -0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.052 4.948 1.696 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.805 5.842 2.542 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.675 7.793 2.973 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.415 8.855 1.771 1.00 0.00 H new ATOM 695 N GLU A 47 -11.757 3.792 -1.417 1.00 0.00 N ATOM 696 CA GLU A 47 -11.318 3.416 -2.755 1.00 0.00 C ATOM 697 C GLU A 47 -11.257 1.898 -2.901 1.00 0.00 C ATOM 698 O GLU A 47 -11.927 1.317 -3.755 1.00 0.00 O ATOM 699 CB GLU A 47 -9.947 4.024 -3.057 1.00 0.00 C ATOM 700 CG GLU A 47 -10.005 5.493 -3.443 1.00 0.00 C ATOM 701 CD GLU A 47 -10.904 5.747 -4.638 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.641 5.169 -5.713 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.871 6.525 -4.497 1.00 0.00 O ATOM 0 H GLU A 47 -11.248 4.577 -1.011 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.044 3.804 -3.470 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.308 3.912 -2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.480 3.462 -3.866 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.363 6.074 -2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.999 5.846 -3.669 1.00 0.00 H new ATOM 710 N HIS A 48 -10.446 1.261 -2.061 1.00 0.00 N ATOM 711 CA HIS A 48 -10.296 -0.189 -2.095 1.00 0.00 C ATOM 712 C HIS A 48 -10.843 -0.822 -0.820 1.00 0.00 C ATOM 713 O HIS A 48 -10.094 -1.110 0.114 1.00 0.00 O ATOM 714 CB HIS A 48 -8.825 -0.566 -2.275 1.00 0.00 C ATOM 715 CG HIS A 48 -8.151 0.167 -3.394 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.928 1.489 -3.578 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.617 -0.467 -4.496 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.268 1.628 -4.774 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.093 0.433 -5.308 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.883 1.727 -1.349 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.867 -0.569 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.291 -0.365 -1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.753 -1.638 -2.459 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.626 -1.533 -4.668 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.945 2.563 -5.208 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.632 0.238 -6.197 1.00 0.00 H new ATOM 727 N LYS A 49 -12.154 -1.036 -0.786 1.00 0.00 N ATOM 728 CA LYS A 49 -12.803 -1.636 0.374 1.00 0.00 C ATOM 729 C LYS A 49 -13.132 -3.103 0.116 1.00 0.00 C ATOM 730 O LYS A 49 -13.211 -3.903 1.046 1.00 0.00 O ATOM 731 CB LYS A 49 -14.081 -0.869 0.722 1.00 0.00 C ATOM 732 CG LYS A 49 -14.746 -1.346 2.001 1.00 0.00 C ATOM 733 CD LYS A 49 -15.762 -0.337 2.510 1.00 0.00 C ATOM 734 CE LYS A 49 -15.927 -0.425 4.020 1.00 0.00 C ATOM 735 NZ LYS A 49 -17.114 0.339 4.494 1.00 0.00 N ATOM 0 H LYS A 49 -12.789 -0.802 -1.550 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.112 -1.580 1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.844 0.191 0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.788 -0.964 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.239 -2.301 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.987 -1.517 2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.446 0.669 2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.723 -0.512 2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.027 -1.470 4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.030 -0.041 4.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.191 0.254 5.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -17.008 1.341 4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.973 -0.044 4.050 1.00 0.00 H new ATOM 749 N ASN A 50 -13.321 -3.448 -1.154 1.00 0.00 N ATOM 750 CA ASN A 50 -13.640 -4.819 -1.534 1.00 0.00 C ATOM 751 C ASN A 50 -12.429 -5.507 -2.157 1.00 0.00 C ATOM 752 O ASN A 50 -12.568 -6.339 -3.054 1.00 0.00 O ATOM 753 CB ASN A 50 -14.813 -4.838 -2.516 1.00 0.00 C ATOM 754 CG ASN A 50 -16.156 -4.871 -1.812 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.855 -5.884 -1.831 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.522 -3.758 -1.186 1.00 0.00 N ATOM 0 H ASN A 50 -13.259 -2.797 -1.937 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.921 -5.364 -0.632 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.762 -3.957 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.725 -5.709 -3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.415 -3.719 -0.695 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.910 -2.942 -1.197 1.00 0.00 H new ATOM 763 N HIS A 51 -11.242 -5.153 -1.676 1.00 0.00 N ATOM 764 CA HIS A 51 -10.006 -5.737 -2.185 1.00 0.00 C ATOM 765 C HIS A 51 -9.138 -6.254 -1.041 1.00 0.00 C ATOM 766 O HIS A 51 -9.498 -6.129 0.129 1.00 0.00 O ATOM 767 CB HIS A 51 -9.229 -4.706 -3.004 1.00 0.00 C ATOM 768 CG HIS A 51 -9.819 -4.447 -4.356 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.476 -3.359 -5.130 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.733 -5.143 -5.071 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.155 -3.396 -6.263 1.00 0.00 C ATOM 772 NE2 HIS A 51 -10.925 -4.470 -6.252 1.00 0.00 N ATOM 0 H HIS A 51 -11.110 -4.465 -0.935 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.268 -6.577 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.189 -3.769 -2.449 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.202 -5.050 -3.125 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.221 -6.058 -4.769 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.092 -2.672 -7.062 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.559 -4.753 -6.999 1.00 0.00 H new ATOM 780 N SER A 52 -7.995 -6.836 -1.389 1.00 0.00 N ATOM 781 CA SER A 52 -7.078 -7.377 -0.392 1.00 0.00 C ATOM 782 C SER A 52 -5.839 -6.496 -0.259 1.00 0.00 C ATOM 783 O SER A 52 -4.793 -6.782 -0.843 1.00 0.00 O ATOM 784 CB SER A 52 -6.667 -8.802 -0.766 1.00 0.00 C ATOM 785 OG SER A 52 -7.718 -9.719 -0.515 1.00 0.00 O ATOM 0 H SER A 52 -7.682 -6.945 -2.354 1.00 0.00 H new ATOM 0 HA SER A 52 -7.594 -7.396 0.568 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.392 -8.839 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.784 -9.091 -0.195 1.00 0.00 H new ATOM 0 HG SER A 52 -7.431 -10.622 -0.764 1.00 0.00 H new ATOM 791 N THR A 53 -5.964 -5.422 0.514 1.00 0.00 N ATOM 792 CA THR A 53 -4.857 -4.498 0.724 1.00 0.00 C ATOM 793 C THR A 53 -3.999 -4.928 1.908 1.00 0.00 C ATOM 794 O THR A 53 -4.501 -5.497 2.878 1.00 0.00 O ATOM 795 CB THR A 53 -5.361 -3.062 0.965 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.522 -3.085 1.803 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.694 -2.378 -0.353 1.00 0.00 C ATOM 0 H THR A 53 -6.822 -5.171 1.005 1.00 0.00 H new ATOM 0 HA THR A 53 -4.254 -4.516 -0.184 1.00 0.00 H new ATOM 0 HB THR A 53 -4.568 -2.499 1.458 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.430 -3.797 2.471 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.048 -1.366 -0.158 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.801 -2.337 -0.977 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.472 -2.941 -0.869 1.00 0.00 H new ATOM 805 N VAL A 54 -2.701 -4.652 1.824 1.00 0.00 N ATOM 806 CA VAL A 54 -1.773 -5.009 2.890 1.00 0.00 C ATOM 807 C VAL A 54 -0.662 -3.973 3.021 1.00 0.00 C ATOM 808 O VAL A 54 -0.186 -3.427 2.025 1.00 0.00 O ATOM 809 CB VAL A 54 -1.143 -6.393 2.645 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.216 -7.471 2.614 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.340 -6.392 1.353 1.00 0.00 C ATOM 0 H VAL A 54 -2.269 -4.182 1.028 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.349 -5.039 3.815 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.464 -6.614 3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.752 -8.442 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.743 -7.487 3.568 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.923 -7.258 1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.098 -7.378 1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.996 -6.149 0.517 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.454 -5.648 1.419 1.00 0.00 H new ATOM 821 N THR A 55 -0.252 -3.707 4.257 1.00 0.00 N ATOM 822 CA THR A 55 0.803 -2.736 4.520 1.00 0.00 C ATOM 823 C THR A 55 2.040 -3.026 3.678 1.00 0.00 C ATOM 824 O THR A 55 2.533 -4.154 3.649 1.00 0.00 O ATOM 825 CB THR A 55 1.200 -2.726 6.008 1.00 0.00 C ATOM 826 OG1 THR A 55 1.308 -4.069 6.495 1.00 0.00 O ATOM 827 CG2 THR A 55 0.177 -1.962 6.836 1.00 0.00 C ATOM 0 H THR A 55 -0.635 -4.151 5.092 1.00 0.00 H new ATOM 0 HA THR A 55 0.405 -1.757 4.251 1.00 0.00 H new ATOM 0 HB THR A 55 2.165 -2.227 6.101 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.562 -4.054 7.441 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.479 -1.969 7.883 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.118 -0.933 6.482 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.799 -2.437 6.737 1.00 0.00 H new ATOM 835 N VAL A 56 2.538 -2.001 2.993 1.00 0.00 N ATOM 836 CA VAL A 56 3.719 -2.147 2.151 1.00 0.00 C ATOM 837 C VAL A 56 4.733 -3.093 2.784 1.00 0.00 C ATOM 838 O VAL A 56 5.121 -4.094 2.183 1.00 0.00 O ATOM 839 CB VAL A 56 4.395 -0.787 1.892 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.663 -0.968 1.073 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.431 0.163 1.197 1.00 0.00 C ATOM 0 H VAL A 56 2.142 -1.061 3.005 1.00 0.00 H new ATOM 0 HA VAL A 56 3.381 -2.564 1.202 1.00 0.00 H new ATOM 0 HB VAL A 56 4.671 -0.349 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.126 0.003 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.357 -1.610 1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.416 -1.427 0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.925 1.119 1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.122 -0.266 0.244 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.555 0.317 1.827 1.00 0.00 H new ATOM 851 N GLU A 57 5.156 -2.769 4.002 1.00 0.00 N ATOM 852 CA GLU A 57 6.126 -3.591 4.717 1.00 0.00 C ATOM 853 C GLU A 57 5.771 -5.071 4.605 1.00 0.00 C ATOM 854 O GLU A 57 6.609 -5.894 4.238 1.00 0.00 O ATOM 855 CB GLU A 57 6.189 -3.180 6.189 1.00 0.00 C ATOM 856 CG GLU A 57 6.689 -1.761 6.404 1.00 0.00 C ATOM 857 CD GLU A 57 8.185 -1.632 6.193 1.00 0.00 C ATOM 858 OE1 GLU A 57 8.681 -2.110 5.151 1.00 0.00 O ATOM 859 OE2 GLU A 57 8.859 -1.051 7.069 1.00 0.00 O ATOM 0 H GLU A 57 4.843 -1.944 4.514 1.00 0.00 H new ATOM 0 HA GLU A 57 7.104 -3.434 4.262 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.196 -3.277 6.627 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.841 -3.871 6.723 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.170 -1.089 5.720 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.440 -1.441 7.416 1.00 0.00 H new ATOM 866 N GLU A 58 4.524 -5.400 4.926 1.00 0.00 N ATOM 867 CA GLU A 58 4.059 -6.781 4.863 1.00 0.00 C ATOM 868 C GLU A 58 4.302 -7.375 3.478 1.00 0.00 C ATOM 869 O GLU A 58 4.739 -8.518 3.349 1.00 0.00 O ATOM 870 CB GLU A 58 2.570 -6.858 5.208 1.00 0.00 C ATOM 871 CG GLU A 58 2.098 -8.259 5.556 1.00 0.00 C ATOM 872 CD GLU A 58 0.940 -8.259 6.535 1.00 0.00 C ATOM 873 OE1 GLU A 58 -0.076 -7.589 6.252 1.00 0.00 O ATOM 874 OE2 GLU A 58 1.050 -8.927 7.584 1.00 0.00 O ATOM 0 H GLU A 58 3.818 -4.730 5.232 1.00 0.00 H new ATOM 0 HA GLU A 58 4.624 -7.361 5.593 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.366 -6.195 6.049 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.990 -6.488 4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.797 -8.774 4.644 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.928 -8.823 5.981 1.00 0.00 H new