USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 195 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 36 CYS SG : rot -177:sc= 0.764 USER MOD Set 1.2: A 39 CYS SG : rot -56:sc= 0.219 USER MOD Set 1.3: A 41 LYS NZ :NH3+ -174:sc= 0.0309 (180deg=0) USER MOD Set 1.4: A 44 HIS : no HE2:sc= 0.709 K(o=2.9,f=-7.6) USER MOD Set 1.5: A 49 CYS SG : rot 91:sc= 1.16 USER MOD Set 2.1: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 27 ASN :FLIP amide:sc= -0.0296 F(o=-0.56,f=-0.03) USER MOD Set 3.1: A 15 CYS SG : rot 113:sc= 0.526 USER MOD Set 3.2: A 17 ASN : amide:sc= -0.242 X(o=0.21,f=0.38) USER MOD Set 3.3: A 18 CYS SG : rot -48:sc= 0.34 USER MOD Set 3.4: A 23 HIS : no HD1:sc= -0.579 K(o=0.21,f=-4.6) USER MOD Set 3.5: A 28 CYS SG : rot 133:sc= 0.165 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -156:sc= -0.348 (180deg=-0.764) USER MOD Single : A 45 GLN : amide:sc= -0.972 K(o=-0.97,f=-4.4!) USER MOD Single : A 46 MET CE :methyl -106:sc= -1.93 (180deg=-3.89!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -11.170 1.772 8.768 1.00 0.00 N ATOM 264 CA CYS A 15 -9.809 2.251 8.503 1.00 0.00 C ATOM 265 C CYS A 15 -9.865 3.559 7.722 1.00 0.00 C ATOM 266 O CYS A 15 -10.094 3.558 6.508 1.00 0.00 O ATOM 267 CB CYS A 15 -9.009 1.176 7.772 1.00 0.00 C ATOM 268 SG CYS A 15 -7.239 1.495 7.633 1.00 0.00 S ATOM 0 HA CYS A 15 -9.298 2.452 9.444 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.151 0.226 8.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.420 1.059 6.769 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.584 0.624 8.342 1.00 0.00 H new ATOM 273 N PHE A 16 -9.268 4.594 8.322 1.00 0.00 N ATOM 274 CA PHE A 16 -9.215 5.902 7.696 1.00 0.00 C ATOM 275 C PHE A 16 -8.260 5.916 6.508 1.00 0.00 C ATOM 276 O PHE A 16 -8.172 6.921 5.791 1.00 0.00 O ATOM 277 CB PHE A 16 -8.809 7.040 8.675 1.00 0.00 C ATOM 278 CG PHE A 16 -9.951 7.471 9.549 1.00 0.00 C ATOM 279 CD1 PHE A 16 -10.996 8.279 9.100 1.00 0.00 C ATOM 280 CD2 PHE A 16 -9.967 6.996 10.862 1.00 0.00 C ATOM 281 CE1 PHE A 16 -12.064 8.594 9.946 1.00 0.00 C ATOM 282 CE2 PHE A 16 -11.014 7.299 11.718 1.00 0.00 C ATOM 283 CZ PHE A 16 -12.086 8.060 11.246 1.00 0.00 C ATOM 0 H PHE A 16 -8.819 4.543 9.236 1.00 0.00 H new ATOM 0 HA PHE A 16 -10.234 6.094 7.359 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.983 6.701 9.300 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.447 7.896 8.105 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -10.980 8.664 8.091 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.151 6.383 11.216 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -12.861 9.239 9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.001 6.950 12.740 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.938 8.239 11.885 1.00 0.00 H new ATOM 293 N ASN A 17 -7.364 4.939 6.470 1.00 0.00 N ATOM 294 CA ASN A 17 -6.116 5.068 5.709 1.00 0.00 C ATOM 295 C ASN A 17 -6.306 4.518 4.304 1.00 0.00 C ATOM 296 O ASN A 17 -6.022 5.183 3.311 1.00 0.00 O ATOM 297 CB ASN A 17 -4.961 4.425 6.482 1.00 0.00 C ATOM 298 CG ASN A 17 -3.603 4.709 5.877 1.00 0.00 C ATOM 299 OD1 ASN A 17 -2.940 5.695 6.245 1.00 0.00 O ATOM 300 ND2 ASN A 17 -3.293 4.009 4.779 1.00 0.00 N ATOM 0 H ASN A 17 -7.472 4.048 6.954 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.849 6.118 5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.976 4.787 7.510 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.115 3.347 6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.489 4.279 4.212 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.861 3.206 4.509 1.00 0.00 H new ATOM 307 N CYS A 18 -6.825 3.291 4.236 1.00 0.00 N ATOM 308 CA CYS A 18 -7.201 2.704 2.958 1.00 0.00 C ATOM 309 C CYS A 18 -8.652 3.024 2.624 1.00 0.00 C ATOM 310 O CYS A 18 -9.061 2.999 1.465 1.00 0.00 O ATOM 311 CB CYS A 18 -6.910 1.210 2.911 1.00 0.00 C ATOM 312 SG CYS A 18 -7.714 0.224 4.193 1.00 0.00 S ATOM 0 H CYS A 18 -6.992 2.693 5.045 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.581 3.157 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.216 0.828 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.832 1.064 2.987 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.537 0.790 5.350 1.00 0.00 H new ATOM 317 N GLY A 19 -9.463 3.146 3.674 1.00 0.00 N ATOM 318 CA GLY A 19 -10.878 3.440 3.509 1.00 0.00 C ATOM 319 C GLY A 19 -11.727 2.241 3.917 1.00 0.00 C ATOM 320 O GLY A 19 -12.945 2.354 4.073 1.00 0.00 O ATOM 0 H GLY A 19 -9.162 3.045 4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.148 4.306 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.082 3.700 2.470 1.00 0.00 H new ATOM 324 N LYS A 20 -11.115 1.062 3.859 1.00 0.00 N ATOM 325 CA LYS A 20 -11.850 -0.189 3.986 1.00 0.00 C ATOM 326 C LYS A 20 -12.535 -0.270 5.346 1.00 0.00 C ATOM 327 O LYS A 20 -12.011 0.213 6.350 1.00 0.00 O ATOM 328 CB LYS A 20 -10.932 -1.403 3.818 1.00 0.00 C ATOM 329 CG LYS A 20 -10.424 -1.601 2.390 1.00 0.00 C ATOM 330 CD LYS A 20 -10.997 -2.834 1.718 1.00 0.00 C ATOM 331 CE LYS A 20 -12.114 -2.570 0.792 1.00 0.00 C ATOM 332 NZ LYS A 20 -13.375 -3.152 1.268 1.00 0.00 N ATOM 0 H LYS A 20 -10.110 0.948 3.725 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.598 -0.204 3.193 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.077 -1.295 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.469 -2.299 4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.675 -0.722 1.797 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.337 -1.675 2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.200 -3.336 1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.338 -3.525 2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.236 -1.494 0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.875 -2.978 -0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.133 -2.943 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.268 -4.182 1.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.618 -2.744 2.193 1.00 0.00 H new ATOM 346 N GLU A 21 -13.551 -1.133 5.411 1.00 0.00 N ATOM 347 CA GLU A 21 -14.290 -1.334 6.649 1.00 0.00 C ATOM 348 C GLU A 21 -14.082 -2.750 7.171 1.00 0.00 C ATOM 349 O GLU A 21 -14.674 -3.706 6.672 1.00 0.00 O ATOM 350 CB GLU A 21 -15.771 -1.064 6.347 1.00 0.00 C ATOM 351 CG GLU A 21 -16.633 -1.968 5.675 1.00 0.00 C ATOM 352 CD GLU A 21 -17.680 -2.658 6.499 1.00 0.00 C ATOM 353 OE1 GLU A 21 -18.649 -2.098 6.982 1.00 0.00 O ATOM 354 OE2 GLU A 21 -17.514 -3.897 6.529 1.00 0.00 O ATOM 0 H GLU A 21 -13.875 -1.697 4.626 1.00 0.00 H new ATOM 0 HA GLU A 21 -13.937 -0.655 7.426 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -16.242 -0.856 7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -15.798 -0.138 5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -17.136 -1.424 4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.018 -2.733 5.201 1.00 0.00 H new ATOM 361 N GLY A 22 -13.128 -2.886 8.089 1.00 0.00 N ATOM 362 CA GLY A 22 -12.699 -4.200 8.549 1.00 0.00 C ATOM 363 C GLY A 22 -11.599 -4.065 9.595 1.00 0.00 C ATOM 364 O GLY A 22 -11.668 -4.658 10.671 1.00 0.00 O ATOM 0 H GLY A 22 -12.640 -2.104 8.526 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.547 -4.739 8.972 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.337 -4.787 7.705 1.00 0.00 H new ATOM 368 N HIS A 23 -10.474 -3.501 9.156 1.00 0.00 N ATOM 369 CA HIS A 23 -9.324 -3.325 10.035 1.00 0.00 C ATOM 370 C HIS A 23 -9.138 -1.852 10.375 1.00 0.00 C ATOM 371 O HIS A 23 -9.954 -1.006 10.015 1.00 0.00 O ATOM 372 CB HIS A 23 -8.004 -3.881 9.439 1.00 0.00 C ATOM 373 CG HIS A 23 -7.621 -3.188 8.160 1.00 0.00 C ATOM 374 ND1 HIS A 23 -8.175 -3.478 6.938 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.942 -2.023 7.993 1.00 0.00 C ATOM 376 CE1 HIS A 23 -7.808 -2.554 6.063 1.00 0.00 C ATOM 377 NE2 HIS A 23 -7.118 -1.626 6.692 1.00 0.00 N ATOM 0 H HIS A 23 -10.337 -3.161 8.204 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.541 -3.900 10.935 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.201 -3.765 10.167 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.113 -4.949 9.253 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.368 -1.504 8.747 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -8.037 -2.561 5.008 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -6.773 -0.759 6.281 1.00 0.00 H new ATOM 385 N ILE A 24 -8.079 -1.570 11.129 1.00 0.00 N ATOM 386 CA ILE A 24 -7.832 -0.218 11.610 1.00 0.00 C ATOM 387 C ILE A 24 -6.545 0.337 11.015 1.00 0.00 C ATOM 388 O ILE A 24 -5.666 -0.404 10.577 1.00 0.00 O ATOM 389 CB ILE A 24 -7.804 -0.196 13.187 1.00 0.00 C ATOM 390 CG1 ILE A 24 -6.596 -1.031 13.684 1.00 0.00 C ATOM 391 CG2 ILE A 24 -9.134 -0.664 13.813 1.00 0.00 C ATOM 392 CD1 ILE A 24 -6.417 -1.045 15.222 1.00 0.00 C ATOM 0 H ILE A 24 -7.383 -2.257 11.418 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.647 0.428 11.283 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.683 0.836 13.517 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.711 -2.057 13.335 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.687 -0.639 13.228 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.057 -0.628 14.900 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.941 -0.009 13.485 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -9.345 -1.686 13.498 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.550 -1.652 15.482 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.268 -0.026 15.580 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.308 -1.467 15.688 1.00 0.00 H new ATOM 404 N ALA A 25 -6.341 1.640 11.221 1.00 0.00 N ATOM 405 CA ALA A 25 -5.284 2.342 10.477 1.00 0.00 C ATOM 406 C ALA A 25 -3.962 2.236 11.223 1.00 0.00 C ATOM 407 O ALA A 25 -2.911 2.028 10.599 1.00 0.00 O ATOM 408 CB ALA A 25 -5.718 3.801 10.310 1.00 0.00 C ATOM 0 H ALA A 25 -6.872 2.218 11.873 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.136 1.893 9.495 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.952 4.348 9.760 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.658 3.840 9.759 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.854 4.255 11.292 1.00 0.00 H new ATOM 414 N LYS A 26 -4.068 1.964 12.525 1.00 0.00 N ATOM 415 CA LYS A 26 -2.911 1.633 13.339 1.00 0.00 C ATOM 416 C LYS A 26 -2.212 0.387 12.806 1.00 0.00 C ATOM 417 O LYS A 26 -1.085 0.078 13.198 1.00 0.00 O ATOM 418 CB LYS A 26 -3.294 1.398 14.804 1.00 0.00 C ATOM 419 CG LYS A 26 -2.096 1.182 15.729 1.00 0.00 C ATOM 420 CD LYS A 26 -2.048 -0.211 16.326 1.00 0.00 C ATOM 421 CE LYS A 26 -0.693 -0.776 16.468 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.526 -2.013 15.694 1.00 0.00 N ATOM 0 H LYS A 26 -4.951 1.968 13.035 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.235 2.487 13.286 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.867 2.253 15.161 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.948 0.528 14.864 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.177 1.364 15.172 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.130 1.915 16.535 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.521 -0.187 17.308 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.642 -0.879 15.702 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.042 -0.041 16.139 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.493 -0.978 17.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.440 -2.375 15.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.209 -2.724 16.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.691 -1.817 14.686 1.00 0.00 H new ATOM 436 N ASN A 27 -2.967 -0.420 12.067 1.00 0.00 N ATOM 437 CA ASN A 27 -2.510 -1.750 11.683 1.00 0.00 C ATOM 438 C ASN A 27 -2.540 -1.909 10.169 1.00 0.00 C ATOM 439 O ASN A 27 -2.781 -2.995 9.645 1.00 0.00 O ATOM 440 CB ASN A 27 -3.262 -2.841 12.444 1.00 0.00 C ATOM 441 CG ASN A 27 -2.517 -4.162 12.490 1.00 0.00 C ATOM 442 OD1 ASN A 27 -1.597 -4.288 13.446 1.00 0.00 O flip ATOM 443 ND2 ASN A 27 -2.772 -5.063 11.678 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.896 -0.176 11.723 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.467 -1.869 11.977 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.449 -2.501 13.463 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.234 -2.996 11.977 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.486 -4.919 10.964 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.268 -5.949 11.724 1.00 0.00 H new ATOM 450 N CYS A 28 -2.351 -0.791 9.473 1.00 0.00 N ATOM 451 CA CYS A 28 -2.597 -0.750 8.031 1.00 0.00 C ATOM 452 C CYS A 28 -1.267 -0.774 7.278 1.00 0.00 C ATOM 453 O CYS A 28 -0.758 0.277 6.878 1.00 0.00 O ATOM 454 CB CYS A 28 -3.435 0.475 7.674 1.00 0.00 C ATOM 455 SG CYS A 28 -4.078 0.496 5.989 1.00 0.00 S ATOM 0 H CYS A 28 -2.032 0.090 9.876 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.165 -1.631 7.731 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.274 0.537 8.367 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.829 1.368 7.826 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.339 0.813 6.010 1.00 0.00 H new ATOM 585 N CYS A 36 11.909 -1.728 -6.279 1.00 0.00 N ATOM 586 CA CYS A 36 13.199 -2.194 -5.783 1.00 0.00 C ATOM 587 C CYS A 36 13.847 -1.121 -4.911 1.00 0.00 C ATOM 588 O CYS A 36 14.596 -0.274 -5.402 1.00 0.00 O ATOM 589 CB CYS A 36 14.113 -2.607 -6.934 1.00 0.00 C ATOM 590 SG CYS A 36 15.567 -3.560 -6.429 1.00 0.00 S ATOM 0 HA CYS A 36 13.036 -3.079 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 36 13.536 -3.197 -7.646 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.445 -1.711 -7.458 1.00 0.00 H new ATOM 0 HG CYS A 36 16.310 -3.802 -7.468 1.00 0.00 H new ATOM 595 N TRP A 37 13.889 -1.432 -3.607 1.00 0.00 N ATOM 596 CA TRP A 37 14.418 -0.467 -2.642 1.00 0.00 C ATOM 597 C TRP A 37 15.885 -0.725 -2.355 1.00 0.00 C ATOM 598 O TRP A 37 16.456 -0.171 -1.410 1.00 0.00 O ATOM 599 CB TRP A 37 13.558 -0.496 -1.368 1.00 0.00 C ATOM 600 CG TRP A 37 13.661 -1.756 -0.583 1.00 0.00 C ATOM 601 CD1 TRP A 37 14.753 -2.234 0.088 1.00 0.00 C ATOM 602 CD2 TRP A 37 12.596 -2.685 -0.317 1.00 0.00 C ATOM 603 NE1 TRP A 37 14.440 -3.402 0.743 1.00 0.00 N ATOM 604 CE2 TRP A 37 13.128 -3.701 0.508 1.00 0.00 C ATOM 605 CE3 TRP A 37 11.261 -2.742 -0.701 1.00 0.00 C ATOM 606 CZ2 TRP A 37 12.363 -4.772 0.949 1.00 0.00 C ATOM 607 CZ3 TRP A 37 10.499 -3.805 -0.261 1.00 0.00 C ATOM 608 CH2 TRP A 37 11.036 -4.805 0.547 1.00 0.00 C ATOM 0 H TRP A 37 13.573 -2.316 -3.209 1.00 0.00 H new ATOM 0 HA TRP A 37 14.363 0.536 -3.066 1.00 0.00 H new ATOM 0 HB2 TRP A 37 13.847 0.339 -0.730 1.00 0.00 H new ATOM 0 HB3 TRP A 37 12.515 -0.339 -1.645 1.00 0.00 H new ATOM 0 HD1 TRP A 37 15.724 -1.761 0.101 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.082 -3.954 1.311 1.00 0.00 H new ATOM 0 HE3 TRP A 37 10.831 -1.974 -1.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 12.782 -5.545 1.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 9.460 -3.863 -0.550 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.406 -5.622 0.867 1.00 0.00 H new ATOM 619 N LYS A 38 16.538 -1.448 -3.259 1.00 0.00 N ATOM 620 CA LYS A 38 17.997 -1.524 -3.271 1.00 0.00 C ATOM 621 C LYS A 38 18.569 -0.449 -4.187 1.00 0.00 C ATOM 622 O LYS A 38 19.324 0.421 -3.754 1.00 0.00 O ATOM 623 CB LYS A 38 18.476 -2.896 -3.754 1.00 0.00 C ATOM 624 CG LYS A 38 19.995 -3.055 -3.775 1.00 0.00 C ATOM 625 CD LYS A 38 20.597 -3.233 -2.394 1.00 0.00 C ATOM 626 CE LYS A 38 20.684 -1.997 -1.595 1.00 0.00 C ATOM 627 NZ LYS A 38 19.849 -2.059 -0.388 1.00 0.00 N ATOM 0 H LYS A 38 16.082 -1.990 -3.993 1.00 0.00 H new ATOM 0 HA LYS A 38 18.346 -1.368 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 38 18.050 -3.665 -3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 38 18.089 -3.071 -4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 38 20.255 -3.916 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 38 20.439 -2.179 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 38 20.002 -3.963 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 38 21.598 -3.652 -2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 38 21.721 -1.823 -1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 38 20.375 -1.149 -2.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.609 -1.094 -0.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.975 -2.583 -0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 20.370 -2.543 0.370 1.00 0.00 H new ATOM 641 N CYS A 39 18.368 -0.649 -5.488 1.00 0.00 N ATOM 642 CA CYS A 39 18.945 0.232 -6.492 1.00 0.00 C ATOM 643 C CYS A 39 18.207 1.565 -6.520 1.00 0.00 C ATOM 644 O CYS A 39 18.787 2.610 -6.807 1.00 0.00 O ATOM 645 CB CYS A 39 18.973 -0.431 -7.866 1.00 0.00 C ATOM 646 SG CYS A 39 17.373 -1.041 -8.448 1.00 0.00 S ATOM 0 H CYS A 39 17.810 -1.414 -5.868 1.00 0.00 H new ATOM 0 HA CYS A 39 19.981 0.431 -6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 39 19.358 0.285 -8.592 1.00 0.00 H new ATOM 0 HB3 CYS A 39 19.675 -1.264 -7.837 1.00 0.00 H new ATOM 0 HG CYS A 39 16.879 -1.866 -7.573 1.00 0.00 H new ATOM 651 N GLY A 40 16.879 1.476 -6.436 1.00 0.00 N ATOM 652 CA GLY A 40 16.046 2.671 -6.409 1.00 0.00 C ATOM 653 C GLY A 40 15.287 2.822 -7.722 1.00 0.00 C ATOM 654 O GLY A 40 14.799 3.901 -8.055 1.00 0.00 O ATOM 0 H GLY A 40 16.364 0.597 -6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 40 15.341 2.612 -5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 40 16.667 3.550 -6.238 1.00 0.00 H new ATOM 658 N LYS A 41 14.976 1.674 -8.327 1.00 0.00 N ATOM 659 CA LYS A 41 14.249 1.662 -9.590 1.00 0.00 C ATOM 660 C LYS A 41 12.966 0.849 -9.456 1.00 0.00 C ATOM 661 O LYS A 41 12.640 0.354 -8.376 1.00 0.00 O ATOM 662 CB LYS A 41 15.094 1.081 -10.725 1.00 0.00 C ATOM 663 CG LYS A 41 15.822 2.137 -11.558 1.00 0.00 C ATOM 664 CD LYS A 41 16.688 1.541 -12.651 1.00 0.00 C ATOM 665 CE LYS A 41 18.135 1.543 -12.363 1.00 0.00 C ATOM 666 NZ LYS A 41 18.547 0.359 -11.599 1.00 0.00 N ATOM 0 H LYS A 41 15.215 0.751 -7.964 1.00 0.00 H new ATOM 0 HA LYS A 41 14.009 2.697 -9.833 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.829 0.395 -10.303 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.450 0.495 -11.381 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.088 2.805 -12.008 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.444 2.744 -10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.369 0.514 -12.829 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.515 2.093 -13.574 1.00 0.00 H new ATOM 0 HE2 LYS A 41 18.691 1.581 -13.300 1.00 0.00 H new ATOM 0 HE3 LYS A 41 18.392 2.443 -11.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.548 0.450 -11.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.965 0.280 -10.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.421 -0.492 -12.183 1.00 0.00 H new ATOM 680 N GLU A 42 12.149 0.897 -10.505 1.00 0.00 N ATOM 681 CA GLU A 42 10.791 0.371 -10.437 1.00 0.00 C ATOM 682 C GLU A 42 10.569 -0.670 -11.528 1.00 0.00 C ATOM 683 O GLU A 42 10.099 -0.354 -12.621 1.00 0.00 O ATOM 684 CB GLU A 42 9.831 1.558 -10.593 1.00 0.00 C ATOM 685 CG GLU A 42 9.681 2.323 -11.779 1.00 0.00 C ATOM 686 CD GLU A 42 8.335 2.305 -12.440 1.00 0.00 C ATOM 687 OE1 GLU A 42 7.704 1.291 -12.681 1.00 0.00 O ATOM 688 OE2 GLU A 42 7.897 3.457 -12.649 1.00 0.00 O ATOM 0 H GLU A 42 12.404 1.294 -11.409 1.00 0.00 H new ATOM 0 HA GLU A 42 10.614 -0.127 -9.484 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.839 1.176 -10.353 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.098 2.267 -9.809 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.930 3.359 -11.547 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.417 1.973 -12.502 1.00 0.00 H new ATOM 695 N GLY A 43 10.734 -1.937 -11.152 1.00 0.00 N ATOM 696 CA GLY A 43 10.288 -3.043 -11.989 1.00 0.00 C ATOM 697 C GLY A 43 11.211 -4.246 -11.820 1.00 0.00 C ATOM 698 O GLY A 43 11.491 -4.962 -12.784 1.00 0.00 O ATOM 0 H GLY A 43 11.172 -2.220 -10.275 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.268 -3.320 -11.723 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.272 -2.733 -13.034 1.00 0.00 H new ATOM 702 N HIS A 44 11.463 -4.599 -10.562 1.00 0.00 N ATOM 703 CA HIS A 44 12.092 -5.875 -10.239 1.00 0.00 C ATOM 704 C HIS A 44 12.272 -6.005 -8.730 1.00 0.00 C ATOM 705 O HIS A 44 12.109 -5.033 -7.990 1.00 0.00 O ATOM 706 CB HIS A 44 13.461 -6.086 -10.933 1.00 0.00 C ATOM 707 CG HIS A 44 14.478 -5.062 -10.530 1.00 0.00 C ATOM 708 ND1 HIS A 44 14.918 -4.049 -11.346 1.00 0.00 N ATOM 709 CD2 HIS A 44 15.272 -5.022 -9.429 1.00 0.00 C ATOM 710 CE1 HIS A 44 15.823 -3.334 -10.695 1.00 0.00 C ATOM 711 NE2 HIS A 44 16.043 -3.892 -9.524 1.00 0.00 N ATOM 0 H HIS A 44 11.242 -4.020 -9.752 1.00 0.00 H new ATOM 0 HA HIS A 44 11.419 -6.645 -10.616 1.00 0.00 H new ATOM 0 HB2 HIS A 44 13.837 -7.080 -10.691 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.325 -6.051 -12.014 1.00 0.00 H new ATOM 0 HD1 HIS A 44 14.599 -3.875 -12.299 1.00 0.00 H new ATOM 0 HD2 HIS A 44 15.292 -5.746 -8.628 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.302 -2.439 -11.065 1.00 0.00 H new ATOM 719 N GLN A 45 12.841 -7.135 -8.320 1.00 0.00 N ATOM 720 CA GLN A 45 13.292 -7.308 -6.946 1.00 0.00 C ATOM 721 C GLN A 45 14.725 -7.828 -6.918 1.00 0.00 C ATOM 722 O GLN A 45 15.383 -7.926 -7.954 1.00 0.00 O ATOM 723 CB GLN A 45 12.363 -8.208 -6.128 1.00 0.00 C ATOM 724 CG GLN A 45 11.979 -7.626 -4.781 1.00 0.00 C ATOM 725 CD GLN A 45 11.063 -6.432 -4.893 1.00 0.00 C ATOM 726 OE1 GLN A 45 11.385 -5.420 -5.508 1.00 0.00 O ATOM 727 NE2 GLN A 45 9.861 -6.588 -4.340 1.00 0.00 N ATOM 0 H GLN A 45 13.000 -7.944 -8.921 1.00 0.00 H new ATOM 0 HA GLN A 45 13.264 -6.326 -6.473 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.457 -8.398 -6.703 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.849 -9.171 -5.972 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.491 -8.397 -4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.883 -7.334 -4.247 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.638 -7.447 -3.838 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.163 -5.848 -4.419 1.00 0.00 H new ATOM 736 N MET A 46 15.261 -7.957 -5.707 1.00 0.00 N ATOM 737 CA MET A 46 16.687 -8.202 -5.527 1.00 0.00 C ATOM 738 C MET A 46 17.086 -9.524 -6.168 1.00 0.00 C ATOM 739 O MET A 46 18.083 -9.614 -6.881 1.00 0.00 O ATOM 740 CB MET A 46 17.066 -8.148 -4.047 1.00 0.00 C ATOM 741 CG MET A 46 18.414 -7.530 -3.838 1.00 0.00 C ATOM 742 SD MET A 46 19.712 -8.757 -4.219 1.00 0.00 S ATOM 743 CE MET A 46 20.456 -7.984 -5.666 1.00 0.00 C ATOM 0 H MET A 46 14.730 -7.896 -4.838 1.00 0.00 H new ATOM 0 HA MET A 46 17.243 -7.411 -6.031 1.00 0.00 H new ATOM 0 HB2 MET A 46 16.316 -7.576 -3.501 1.00 0.00 H new ATOM 0 HB3 MET A 46 17.061 -9.157 -3.634 1.00 0.00 H new ATOM 0 HG2 MET A 46 18.527 -6.654 -4.477 1.00 0.00 H new ATOM 0 HG3 MET A 46 18.513 -7.188 -2.808 1.00 0.00 H new ATOM 0 HE1 MET A 46 20.159 -8.528 -6.562 1.00 0.00 H new ATOM 0 HE2 MET A 46 20.118 -6.950 -5.741 1.00 0.00 H new ATOM 0 HE3 MET A 46 21.542 -8.005 -5.572 1.00 0.00 H new ATOM 753 N LYS A 47 16.191 -10.505 -6.050 1.00 0.00 N ATOM 754 CA LYS A 47 16.466 -11.841 -6.562 1.00 0.00 C ATOM 755 C LYS A 47 16.664 -11.802 -8.074 1.00 0.00 C ATOM 756 O LYS A 47 17.444 -12.574 -8.630 1.00 0.00 O ATOM 757 CB LYS A 47 15.336 -12.819 -6.233 1.00 0.00 C ATOM 758 CG LYS A 47 15.807 -14.256 -6.009 1.00 0.00 C ATOM 759 CD LYS A 47 16.309 -14.924 -7.275 1.00 0.00 C ATOM 760 CE LYS A 47 17.746 -15.255 -7.271 1.00 0.00 C ATOM 761 NZ LYS A 47 17.991 -16.657 -7.636 1.00 0.00 N ATOM 0 H LYS A 47 15.278 -10.398 -5.608 1.00 0.00 H new ATOM 0 HA LYS A 47 17.378 -12.188 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 47 14.818 -12.473 -5.338 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.610 -12.807 -7.046 1.00 0.00 H new ATOM 0 HG2 LYS A 47 16.603 -14.259 -5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 47 14.984 -14.841 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 47 15.740 -15.840 -7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 47 16.104 -14.268 -8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 47 18.270 -14.602 -7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.160 -15.061 -6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.014 -16.846 -7.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 17.513 -17.282 -6.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 17.620 -16.837 -8.591 1.00 0.00 H new ATOM 775 N ASP A 48 16.159 -10.730 -8.681 1.00 0.00 N ATOM 776 CA ASP A 48 16.359 -10.494 -10.102 1.00 0.00 C ATOM 777 C ASP A 48 17.447 -9.445 -10.322 1.00 0.00 C ATOM 778 O ASP A 48 17.940 -9.275 -11.438 1.00 0.00 O ATOM 779 CB ASP A 48 15.044 -10.187 -10.815 1.00 0.00 C ATOM 780 CG ASP A 48 15.217 -9.898 -12.294 1.00 0.00 C ATOM 781 OD1 ASP A 48 15.663 -10.835 -12.992 1.00 0.00 O ATOM 782 OD2 ASP A 48 14.961 -8.776 -12.756 1.00 0.00 O ATOM 0 H ASP A 48 15.609 -10.013 -8.208 1.00 0.00 H new ATOM 0 HA ASP A 48 16.721 -11.412 -10.565 1.00 0.00 H new ATOM 0 HB2 ASP A 48 14.367 -11.033 -10.694 1.00 0.00 H new ATOM 0 HB3 ASP A 48 14.571 -9.329 -10.337 1.00 0.00 H new ATOM 787 N CYS A 49 17.617 -8.586 -9.320 1.00 0.00 N ATOM 788 CA CYS A 49 18.423 -7.383 -9.475 1.00 0.00 C ATOM 789 C CYS A 49 19.881 -7.749 -9.736 1.00 0.00 C ATOM 790 O CYS A 49 20.596 -8.177 -8.829 1.00 0.00 O ATOM 791 CB CYS A 49 18.286 -6.467 -8.260 1.00 0.00 C ATOM 792 SG CYS A 49 18.894 -4.784 -8.523 1.00 0.00 S ATOM 0 H CYS A 49 17.207 -8.703 -8.393 1.00 0.00 H new ATOM 0 HA CYS A 49 18.053 -6.831 -10.339 1.00 0.00 H new ATOM 0 HB2 CYS A 49 17.236 -6.420 -7.972 1.00 0.00 H new ATOM 0 HB3 CYS A 49 18.827 -6.909 -7.423 1.00 0.00 H new ATOM 0 HG CYS A 49 17.923 -4.034 -8.951 1.00 0.00 H new