USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 4:sc= 1.59 USER MOD Set 1.2: A 48 CYS SG : rot -8:sc= -1.06 USER MOD Set 1.3: A 69 CYS SG : rot -24:sc= 0.7 USER MOD Set 1.4: A 72 CYS SG : rot -15:sc= -5.12 USER MOD Set 2.1: A 6 THR OG1 : rot 21:sc= 0.776 USER MOD Set 2.2: A 28 CYS SG : rot 157:sc= 0.748 USER MOD Set 2.3: A 31 CYS SG : rot -52:sc= 0.212 USER MOD Set 2.4: A 40 ASN : amide:sc= -0.37 X(o=-4.1,f=-4.1) USER MOD Set 2.5: A 53 HIS : no HD1:sc= -1.07 K(o=-4.1,f=-5.6) USER MOD Set 2.6: A 56 CYS SG : rot 135:sc= -4.43! USER MOD Set 3.1: A 5 GLN : amide:sc= -0.097 K(o=-0.52,f=-1.5) USER MOD Set 3.2: A 39 SER OG : rot 160:sc= -0.426 USER MOD Single : A 1 ALA N :NH3+ -125:sc= 2.27 (180deg=-0.0842) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -142:sc= 0 (180deg=-1.38!) USER MOD Single : A 49 ASN : amide:sc= -0.403 K(o=-0.4,f=-2.8!) USER MOD Single : A 54 GLN : amide:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0.965 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.539 X(o=-0.54,f=-0.044) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.481 -2.195 9.352 1.00 0.00 N ATOM 2 CA ALA A 1 -0.821 -2.203 8.017 1.00 0.00 C ATOM 3 C ALA A 1 -0.705 -0.790 7.447 1.00 0.00 C ATOM 4 O ALA A 1 -1.693 -0.055 7.388 1.00 0.00 O ATOM 5 CB ALA A 1 -1.585 -3.097 7.048 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.867 -2.668 10.045 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.648 -1.213 9.651 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.389 -2.698 9.293 1.00 0.00 H new ATOM 0 HA ALA A 1 0.185 -2.601 8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.088 -3.090 6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.611 -4.115 7.436 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.604 -2.726 6.936 1.00 0.00 H new ATOM 13 N ARG A 2 0.507 -0.416 7.030 1.00 0.00 N ATOM 14 CA ARG A 2 0.749 0.908 6.463 1.00 0.00 C ATOM 15 C ARG A 2 -0.015 1.086 5.152 1.00 0.00 C ATOM 16 O ARG A 2 0.350 0.508 4.127 1.00 0.00 O ATOM 17 CB ARG A 2 2.247 1.124 6.229 1.00 0.00 C ATOM 18 CG ARG A 2 2.819 2.309 6.991 1.00 0.00 C ATOM 19 CD ARG A 2 3.754 1.868 8.111 1.00 0.00 C ATOM 20 NE ARG A 2 4.539 0.683 7.756 1.00 0.00 N ATOM 21 CZ ARG A 2 5.502 0.668 6.826 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.832 1.782 6.174 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.137 -0.466 6.555 1.00 0.00 N ATOM 0 H ARG A 2 1.333 -1.012 7.075 1.00 0.00 H new ATOM 0 HA ARG A 2 0.391 1.651 7.176 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.785 0.222 6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.422 1.270 5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.360 2.957 6.301 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.004 2.899 7.410 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.430 2.686 8.358 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.169 1.657 9.006 1.00 0.00 H new ATOM 0 HE ARG A 2 4.339 -0.187 8.249 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.350 2.656 6.382 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.567 1.760 5.467 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.890 -1.321 7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.871 -0.483 5.847 1.00 0.00 H new ATOM 37 N THR A 3 -1.076 1.889 5.197 1.00 0.00 N ATOM 38 CA THR A 3 -1.895 2.146 4.017 1.00 0.00 C ATOM 39 C THR A 3 -1.831 3.622 3.627 1.00 0.00 C ATOM 40 O THR A 3 -2.154 4.498 4.432 1.00 0.00 O ATOM 41 CB THR A 3 -3.355 1.739 4.274 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.427 0.623 5.148 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.112 1.379 3.014 1.00 0.00 C ATOM 0 H THR A 3 -1.388 2.373 6.039 1.00 0.00 H new ATOM 0 HA THR A 3 -1.500 1.548 3.196 1.00 0.00 H new ATOM 0 HB THR A 3 -3.818 2.620 4.719 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.366 0.384 5.297 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.135 1.102 3.270 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.126 2.236 2.341 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.621 0.539 2.522 1.00 0.00 H new ATOM 51 N LYS A 4 -1.420 3.889 2.386 1.00 0.00 N ATOM 52 CA LYS A 4 -1.324 5.258 1.886 1.00 0.00 C ATOM 53 C LYS A 4 -2.422 5.523 0.860 1.00 0.00 C ATOM 54 O LYS A 4 -2.696 4.683 0.001 1.00 0.00 O ATOM 55 CB LYS A 4 0.058 5.514 1.265 1.00 0.00 C ATOM 56 CG LYS A 4 0.253 6.941 0.764 1.00 0.00 C ATOM 57 CD LYS A 4 1.274 7.699 1.600 1.00 0.00 C ATOM 58 CE LYS A 4 1.240 9.194 1.305 1.00 0.00 C ATOM 59 NZ LYS A 4 2.607 9.783 1.224 1.00 0.00 N ATOM 0 H LYS A 4 -1.149 3.174 1.711 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.455 5.941 2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.826 5.291 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.206 4.824 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.579 6.920 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.701 7.468 0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.075 7.532 2.659 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.272 7.310 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.716 9.365 0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.672 9.703 2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.535 10.801 1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.099 9.644 2.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.142 9.316 0.464 1.00 0.00 H new ATOM 73 N GLN A 5 -3.053 6.692 0.960 1.00 0.00 N ATOM 74 CA GLN A 5 -4.130 7.061 0.048 1.00 0.00 C ATOM 75 C GLN A 5 -3.674 8.150 -0.920 1.00 0.00 C ATOM 76 O GLN A 5 -3.258 9.231 -0.501 1.00 0.00 O ATOM 77 CB GLN A 5 -5.351 7.538 0.838 1.00 0.00 C ATOM 78 CG GLN A 5 -6.646 7.529 0.037 1.00 0.00 C ATOM 79 CD GLN A 5 -7.748 8.348 0.688 1.00 0.00 C ATOM 80 OE1 GLN A 5 -7.561 8.933 1.756 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.909 8.393 0.044 1.00 0.00 N ATOM 0 H GLN A 5 -2.836 7.398 1.663 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.403 6.179 -0.532 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.474 6.904 1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.165 8.550 1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.452 7.919 -0.962 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.987 6.500 -0.083 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.022 7.894 -0.838 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.687 8.926 0.432 1.00 0.00 H new ATOM 90 N THR A 6 -3.754 7.847 -2.213 1.00 0.00 N ATOM 91 CA THR A 6 -3.348 8.789 -3.251 1.00 0.00 C ATOM 92 C THR A 6 -4.495 9.051 -4.227 1.00 0.00 C ATOM 93 O THR A 6 -5.041 8.117 -4.821 1.00 0.00 O ATOM 94 CB THR A 6 -2.123 8.253 -4.001 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.437 7.061 -4.699 1.00 0.00 O ATOM 96 CG2 THR A 6 -0.949 7.955 -3.089 1.00 0.00 C ATOM 0 H THR A 6 -4.097 6.954 -2.567 1.00 0.00 H new ATOM 0 HA THR A 6 -3.085 9.733 -2.774 1.00 0.00 H new ATOM 0 HB THR A 6 -1.839 9.047 -4.691 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.405 7.011 -4.842 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.115 7.579 -3.681 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.647 8.867 -2.575 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.240 7.204 -2.355 1.00 0.00 H new ATOM 355 N ALA A 26 4.956 5.112 -2.307 1.00 0.00 N ATOM 356 CA ALA A 26 5.230 3.749 -2.762 1.00 0.00 C ATOM 357 C ALA A 26 4.814 3.549 -4.220 1.00 0.00 C ATOM 358 O ALA A 26 4.234 4.443 -4.838 1.00 0.00 O ATOM 359 CB ALA A 26 4.522 2.741 -1.865 1.00 0.00 C ATOM 0 HA ALA A 26 6.306 3.587 -2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.734 1.731 -2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.878 2.853 -0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.447 2.918 -1.897 1.00 0.00 H new ATOM 365 N VAL A 27 5.118 2.369 -4.762 1.00 0.00 N ATOM 366 CA VAL A 27 4.776 2.048 -6.145 1.00 0.00 C ATOM 367 C VAL A 27 4.154 0.656 -6.251 1.00 0.00 C ATOM 368 O VAL A 27 4.822 -0.355 -6.017 1.00 0.00 O ATOM 369 CB VAL A 27 6.007 2.133 -7.077 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.368 3.586 -7.354 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.195 1.383 -6.484 1.00 0.00 C ATOM 0 H VAL A 27 5.600 1.621 -4.263 1.00 0.00 H new ATOM 0 HA VAL A 27 4.047 2.792 -6.467 1.00 0.00 H new ATOM 0 HB VAL A 27 5.750 1.657 -8.023 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.236 3.626 -8.011 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.526 4.085 -7.834 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.600 4.089 -6.415 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.047 1.459 -7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.456 1.819 -5.520 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.932 0.334 -6.348 1.00 0.00 H new ATOM 381 N CYS A 28 2.866 0.613 -6.592 1.00 0.00 N ATOM 382 CA CYS A 28 2.141 -0.647 -6.720 1.00 0.00 C ATOM 383 C CYS A 28 2.752 -1.542 -7.800 1.00 0.00 C ATOM 384 O CYS A 28 3.317 -1.056 -8.782 1.00 0.00 O ATOM 385 CB CYS A 28 0.668 -0.377 -7.027 1.00 0.00 C ATOM 386 SG CYS A 28 -0.291 -1.869 -7.433 1.00 0.00 S ATOM 0 H CYS A 28 2.303 1.441 -6.785 1.00 0.00 H new ATOM 0 HA CYS A 28 2.219 -1.175 -5.770 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.212 0.112 -6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.604 0.322 -7.861 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.551 -1.651 -7.200 1.00 0.00 H new ATOM 391 N SER A 29 2.636 -2.857 -7.602 1.00 0.00 N ATOM 392 CA SER A 29 3.175 -3.836 -8.545 1.00 0.00 C ATOM 393 C SER A 29 2.098 -4.335 -9.511 1.00 0.00 C ATOM 394 O SER A 29 2.385 -4.589 -10.683 1.00 0.00 O ATOM 395 CB SER A 29 3.780 -5.024 -7.791 1.00 0.00 C ATOM 396 OG SER A 29 4.890 -5.565 -8.488 1.00 0.00 O ATOM 0 H SER A 29 2.171 -3.269 -6.793 1.00 0.00 H new ATOM 0 HA SER A 29 3.953 -3.340 -9.126 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.092 -4.705 -6.797 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.022 -5.795 -7.655 1.00 0.00 H new ATOM 0 HG SER A 29 5.257 -6.320 -7.983 1.00 0.00 H new ATOM 402 N ILE A 30 0.860 -4.475 -9.022 1.00 0.00 N ATOM 403 CA ILE A 30 -0.240 -4.944 -9.860 1.00 0.00 C ATOM 404 C ILE A 30 -0.610 -3.905 -10.923 1.00 0.00 C ATOM 405 O ILE A 30 -1.118 -4.254 -11.989 1.00 0.00 O ATOM 406 CB ILE A 30 -1.493 -5.275 -9.009 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.280 -6.574 -8.221 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.735 -5.385 -9.889 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.790 -6.355 -6.802 1.00 0.00 C ATOM 0 H ILE A 30 0.600 -4.271 -8.057 1.00 0.00 H new ATOM 0 HA ILE A 30 0.103 -5.852 -10.356 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.647 -4.460 -8.302 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.218 -7.128 -8.190 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.560 -7.197 -8.752 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.601 -5.618 -9.269 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.901 -4.439 -10.404 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.591 -6.177 -10.624 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.663 -7.318 -6.308 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.165 -5.830 -6.824 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.519 -5.759 -6.253 1.00 0.00 H new ATOM 421 N CYS A 31 -0.359 -2.630 -10.622 1.00 0.00 N ATOM 422 CA CYS A 31 -0.676 -1.544 -11.541 1.00 0.00 C ATOM 423 C CYS A 31 0.320 -0.388 -11.406 1.00 0.00 C ATOM 424 O CYS A 31 1.174 -0.396 -10.517 1.00 0.00 O ATOM 425 CB CYS A 31 -2.104 -1.058 -11.271 1.00 0.00 C ATOM 426 SG CYS A 31 -2.233 0.195 -9.954 1.00 0.00 S ATOM 0 H CYS A 31 0.064 -2.327 -9.745 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.603 -1.917 -12.563 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.515 -0.644 -12.192 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.722 -1.915 -11.003 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.630 -0.235 -8.886 1.00 0.00 H new ATOM 431 N MET A 32 0.206 0.601 -12.296 1.00 0.00 N ATOM 432 CA MET A 32 1.093 1.767 -12.282 1.00 0.00 C ATOM 433 C MET A 32 0.291 3.048 -12.043 1.00 0.00 C ATOM 434 O MET A 32 0.408 4.019 -12.792 1.00 0.00 O ATOM 435 CB MET A 32 1.872 1.856 -13.602 1.00 0.00 C ATOM 436 CG MET A 32 3.294 2.371 -13.445 1.00 0.00 C ATOM 437 SD MET A 32 3.993 2.973 -14.997 1.00 0.00 S ATOM 438 CE MET A 32 4.298 1.433 -15.861 1.00 0.00 C ATOM 0 H MET A 32 -0.494 0.617 -13.038 1.00 0.00 H new ATOM 0 HA MET A 32 1.806 1.653 -11.465 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.903 0.868 -14.062 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.333 2.510 -14.287 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.305 3.176 -12.710 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.924 1.572 -13.053 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.731 1.644 -16.839 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.990 0.822 -15.282 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.359 0.895 -15.989 1.00 0.00 H new ATOM 524 N SER A 39 -9.502 7.759 -5.772 1.00 0.00 N ATOM 525 CA SER A 39 -8.484 7.581 -4.735 1.00 0.00 C ATOM 526 C SER A 39 -8.318 6.101 -4.382 1.00 0.00 C ATOM 527 O SER A 39 -9.304 5.388 -4.182 1.00 0.00 O ATOM 528 CB SER A 39 -8.859 8.378 -3.484 1.00 0.00 C ATOM 529 OG SER A 39 -7.704 8.768 -2.763 1.00 0.00 O ATOM 0 HA SER A 39 -7.535 7.951 -5.123 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.429 9.262 -3.770 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.504 7.775 -2.845 1.00 0.00 H new ATOM 0 HG SER A 39 -7.924 9.520 -2.174 1.00 0.00 H new ATOM 535 N ASN A 40 -7.064 5.649 -4.310 1.00 0.00 N ATOM 536 CA ASN A 40 -6.756 4.252 -3.986 1.00 0.00 C ATOM 537 C ASN A 40 -5.955 4.151 -2.686 1.00 0.00 C ATOM 538 O ASN A 40 -5.546 5.164 -2.120 1.00 0.00 O ATOM 539 CB ASN A 40 -5.973 3.599 -5.133 1.00 0.00 C ATOM 540 CG ASN A 40 -4.813 4.457 -5.614 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.860 5.025 -6.705 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.763 4.558 -4.802 1.00 0.00 N ATOM 0 H ASN A 40 -6.242 6.231 -4.472 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.700 3.724 -3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.592 2.632 -4.804 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.649 3.408 -5.967 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.959 5.122 -5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.763 4.071 -3.906 1.00 0.00 H new ATOM 549 N VAL A 41 -5.723 2.917 -2.225 1.00 0.00 N ATOM 550 CA VAL A 41 -4.960 2.685 -0.998 1.00 0.00 C ATOM 551 C VAL A 41 -3.853 1.653 -1.218 1.00 0.00 C ATOM 552 O VAL A 41 -4.128 0.467 -1.414 1.00 0.00 O ATOM 553 CB VAL A 41 -5.861 2.218 0.172 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.751 3.353 0.651 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.696 1.005 -0.222 1.00 0.00 C ATOM 0 H VAL A 41 -6.052 2.067 -2.683 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.515 3.644 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.211 1.920 0.995 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.376 3.003 1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.131 4.182 0.993 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.385 3.689 -0.169 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.317 0.702 0.621 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.333 1.261 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.036 0.184 -0.500 1.00 0.00 H new ATOM 565 N ILE A 42 -2.600 2.110 -1.172 1.00 0.00 N ATOM 566 CA ILE A 42 -1.454 1.222 -1.352 1.00 0.00 C ATOM 567 C ILE A 42 -1.054 0.601 -0.015 1.00 0.00 C ATOM 568 O ILE A 42 -1.376 1.141 1.044 1.00 0.00 O ATOM 569 CB ILE A 42 -0.243 1.963 -1.975 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.720 0.965 -2.631 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.484 2.803 -0.930 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.047 1.294 -4.072 1.00 0.00 C ATOM 0 H ILE A 42 -2.355 3.087 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.754 0.435 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.620 2.637 -2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.645 0.934 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.283 -0.032 -2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.329 3.311 -1.395 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.202 3.543 -0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.845 2.156 -0.130 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.733 0.546 -4.470 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.130 1.296 -4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.514 2.278 -4.124 1.00 0.00 H new ATOM 584 N LEU A 43 -0.364 -0.536 -0.063 1.00 0.00 N ATOM 585 CA LEU A 43 0.059 -1.220 1.152 1.00 0.00 C ATOM 586 C LEU A 43 1.522 -1.607 1.080 1.00 0.00 C ATOM 587 O LEU A 43 1.941 -2.303 0.156 1.00 0.00 O ATOM 588 CB LEU A 43 -0.793 -2.466 1.385 1.00 0.00 C ATOM 589 CG LEU A 43 -2.257 -2.189 1.712 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.021 -3.488 1.899 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.362 -1.320 2.958 1.00 0.00 C ATOM 0 H LEU A 43 -0.088 -1.000 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.075 -0.531 1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.747 -3.092 0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.356 -3.040 2.202 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.703 -1.652 0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.063 -3.267 2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.970 -4.075 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.579 -4.055 2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.412 -1.129 3.181 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.900 -1.834 3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.850 -0.373 2.786 1.00 0.00 H new ATOM 603 N PHE A 44 2.290 -1.153 2.062 1.00 0.00 N ATOM 604 CA PHE A 44 3.717 -1.448 2.124 1.00 0.00 C ATOM 605 C PHE A 44 4.014 -2.439 3.242 1.00 0.00 C ATOM 606 O PHE A 44 3.506 -2.293 4.356 1.00 0.00 O ATOM 607 CB PHE A 44 4.506 -0.160 2.352 1.00 0.00 C ATOM 608 CG PHE A 44 5.764 -0.071 1.541 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.705 0.165 0.180 1.00 0.00 C ATOM 610 CD2 PHE A 44 7.004 -0.219 2.142 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.862 0.253 -0.572 1.00 0.00 C ATOM 612 CE2 PHE A 44 8.164 -0.133 1.396 1.00 0.00 C ATOM 613 CZ PHE A 44 8.093 0.104 0.037 1.00 0.00 C ATOM 0 H PHE A 44 1.947 -0.576 2.830 1.00 0.00 H new ATOM 0 HA PHE A 44 4.018 -1.893 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.870 0.692 2.113 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.760 -0.082 3.409 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.745 0.282 -0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.064 -0.403 3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.803 0.438 -1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.125 -0.251 1.875 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.998 0.173 -0.548 1.00 0.00 H new ATOM 623 N CYS A 45 4.839 -3.447 2.952 1.00 0.00 N ATOM 624 CA CYS A 45 5.184 -4.443 3.965 1.00 0.00 C ATOM 625 C CYS A 45 6.015 -3.815 5.087 1.00 0.00 C ATOM 626 O CYS A 45 6.699 -2.809 4.879 1.00 0.00 O ATOM 627 CB CYS A 45 5.933 -5.625 3.347 1.00 0.00 C ATOM 628 SG CYS A 45 5.923 -7.106 4.402 1.00 0.00 S ATOM 0 H CYS A 45 5.273 -3.593 2.041 1.00 0.00 H new ATOM 0 HA CYS A 45 4.252 -4.816 4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.484 -5.869 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.965 -5.332 3.152 1.00 0.00 H new ATOM 0 HG CYS A 45 5.193 -6.884 5.454 1.00 0.00 H new ATOM 633 N ASP A 46 5.942 -4.407 6.280 1.00 0.00 N ATOM 634 CA ASP A 46 6.676 -3.897 7.435 1.00 0.00 C ATOM 635 C ASP A 46 8.093 -4.476 7.526 1.00 0.00 C ATOM 636 O ASP A 46 8.931 -3.951 8.263 1.00 0.00 O ATOM 637 CB ASP A 46 5.895 -4.171 8.724 1.00 0.00 C ATOM 638 CG ASP A 46 4.970 -3.023 9.085 1.00 0.00 C ATOM 639 OD1 ASP A 46 5.476 -1.925 9.392 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.739 -3.220 9.052 1.00 0.00 O ATOM 0 H ASP A 46 5.383 -5.239 6.470 1.00 0.00 H new ATOM 0 HA ASP A 46 6.781 -2.820 7.304 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.311 -5.084 8.607 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.595 -4.343 9.542 1.00 0.00 H new ATOM 645 N MET A 47 8.374 -5.529 6.754 1.00 0.00 N ATOM 646 CA MET A 47 9.702 -6.130 6.735 1.00 0.00 C ATOM 647 C MET A 47 10.170 -6.295 5.290 1.00 0.00 C ATOM 648 O MET A 47 11.143 -7.002 5.015 1.00 0.00 O ATOM 649 CB MET A 47 9.686 -7.488 7.445 1.00 0.00 C ATOM 650 CG MET A 47 10.898 -7.720 8.334 1.00 0.00 C ATOM 651 SD MET A 47 10.586 -7.300 10.060 1.00 0.00 S ATOM 652 CE MET A 47 10.072 -8.886 10.715 1.00 0.00 C ATOM 0 H MET A 47 7.698 -5.979 6.137 1.00 0.00 H new ATOM 0 HA MET A 47 10.395 -5.475 7.264 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.782 -7.563 8.049 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.636 -8.280 6.697 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.197 -8.766 8.267 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.733 -7.125 7.965 1.00 0.00 H new ATOM 0 HE1 MET A 47 9.269 -8.738 11.438 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.716 -9.518 9.901 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.917 -9.368 11.205 1.00 0.00 H new ATOM 662 N CYS A 48 9.449 -5.644 4.370 1.00 0.00 N ATOM 663 CA CYS A 48 9.745 -5.720 2.955 1.00 0.00 C ATOM 664 C CYS A 48 9.321 -4.437 2.233 1.00 0.00 C ATOM 665 O CYS A 48 8.904 -3.464 2.867 1.00 0.00 O ATOM 666 CB CYS A 48 8.999 -6.910 2.354 1.00 0.00 C ATOM 667 SG CYS A 48 9.182 -8.474 3.269 1.00 0.00 S ATOM 0 H CYS A 48 8.648 -5.054 4.596 1.00 0.00 H new ATOM 0 HA CYS A 48 10.821 -5.843 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.939 -6.663 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.349 -7.061 1.333 1.00 0.00 H new ATOM 0 HG CYS A 48 10.082 -8.331 4.197 1.00 0.00 H new ATOM 672 N ASN A 49 9.407 -4.457 0.903 1.00 0.00 N ATOM 673 CA ASN A 49 9.013 -3.315 0.080 1.00 0.00 C ATOM 674 C ASN A 49 7.748 -3.629 -0.731 1.00 0.00 C ATOM 675 O ASN A 49 7.409 -2.895 -1.663 1.00 0.00 O ATOM 676 CB ASN A 49 10.155 -2.907 -0.860 1.00 0.00 C ATOM 677 CG ASN A 49 10.682 -4.064 -1.694 1.00 0.00 C ATOM 678 OD1 ASN A 49 9.915 -4.885 -2.199 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.002 -4.134 -1.847 1.00 0.00 N ATOM 0 H ASN A 49 9.748 -5.257 0.370 1.00 0.00 H new ATOM 0 HA ASN A 49 8.794 -2.482 0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.806 -2.117 -1.525 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.972 -2.490 -0.271 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.412 -4.887 -2.399 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.604 -3.434 -1.412 1.00 0.00 H new ATOM 686 N LEU A 50 7.061 -4.725 -0.381 1.00 0.00 N ATOM 687 CA LEU A 50 5.846 -5.130 -1.085 1.00 0.00 C ATOM 688 C LEU A 50 4.798 -4.021 -1.051 1.00 0.00 C ATOM 689 O LEU A 50 4.023 -3.915 -0.098 1.00 0.00 O ATOM 690 CB LEU A 50 5.273 -6.415 -0.474 1.00 0.00 C ATOM 691 CG LEU A 50 4.065 -6.999 -1.212 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.519 -7.904 -2.350 1.00 0.00 C ATOM 693 CD2 LEU A 50 3.166 -7.758 -0.246 1.00 0.00 C ATOM 0 H LEU A 50 7.329 -5.343 0.385 1.00 0.00 H new ATOM 0 HA LEU A 50 6.110 -5.321 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.061 -7.168 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.986 -6.213 0.558 1.00 0.00 H new ATOM 0 HG LEU A 50 3.491 -6.177 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.647 -8.310 -2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.119 -7.329 -3.055 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.116 -8.722 -1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.313 -8.166 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.729 -8.572 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.812 -7.080 0.531 1.00 0.00 H new ATOM 705 N ALA A 51 4.785 -3.201 -2.098 1.00 0.00 N ATOM 706 CA ALA A 51 3.839 -2.099 -2.202 1.00 0.00 C ATOM 707 C ALA A 51 2.748 -2.432 -3.211 1.00 0.00 C ATOM 708 O ALA A 51 2.981 -2.380 -4.416 1.00 0.00 O ATOM 709 CB ALA A 51 4.554 -0.819 -2.610 1.00 0.00 C ATOM 0 H ALA A 51 5.423 -3.281 -2.889 1.00 0.00 H new ATOM 0 HA ALA A 51 3.381 -1.946 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.832 -0.006 -2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.307 -0.569 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.036 -0.964 -3.577 1.00 0.00 H new ATOM 715 N VAL A 52 1.562 -2.788 -2.718 1.00 0.00 N ATOM 716 CA VAL A 52 0.447 -3.135 -3.598 1.00 0.00 C ATOM 717 C VAL A 52 -0.886 -2.709 -2.994 1.00 0.00 C ATOM 718 O VAL A 52 -1.139 -2.944 -1.811 1.00 0.00 O ATOM 719 CB VAL A 52 0.399 -4.652 -3.897 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.534 -5.056 -4.825 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.441 -5.466 -2.610 1.00 0.00 C ATOM 0 H VAL A 52 1.350 -2.843 -1.722 1.00 0.00 H new ATOM 0 HA VAL A 52 0.613 -2.597 -4.531 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.545 -4.864 -4.399 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.480 -6.127 -5.021 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.448 -4.510 -5.765 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.489 -4.821 -4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.406 -6.529 -2.850 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.362 -5.246 -2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.415 -5.206 -1.987 1.00 0.00 H new ATOM 731 N HIS A 53 -1.750 -2.103 -3.810 1.00 0.00 N ATOM 732 CA HIS A 53 -3.067 -1.680 -3.328 1.00 0.00 C ATOM 733 C HIS A 53 -3.854 -2.893 -2.832 1.00 0.00 C ATOM 734 O HIS A 53 -3.806 -3.961 -3.444 1.00 0.00 O ATOM 735 CB HIS A 53 -3.868 -0.967 -4.428 1.00 0.00 C ATOM 736 CG HIS A 53 -3.152 0.181 -5.068 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.647 0.085 -6.341 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.899 1.423 -4.587 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.105 1.258 -6.608 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.232 2.103 -5.574 1.00 0.00 N ATOM 0 H HIS A 53 -1.567 -1.896 -4.792 1.00 0.00 H new ATOM 0 HA HIS A 53 -2.911 -0.978 -2.509 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.129 -1.692 -5.199 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.804 -0.604 -4.002 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.171 1.804 -3.614 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.621 1.506 -7.541 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.897 3.065 -5.530 1.00 0.00 H new ATOM 748 N GLN A 54 -4.581 -2.728 -1.727 1.00 0.00 N ATOM 749 CA GLN A 54 -5.381 -3.823 -1.168 1.00 0.00 C ATOM 750 C GLN A 54 -6.479 -4.264 -2.144 1.00 0.00 C ATOM 751 O GLN A 54 -7.005 -5.374 -2.035 1.00 0.00 O ATOM 752 CB GLN A 54 -5.996 -3.416 0.175 1.00 0.00 C ATOM 753 CG GLN A 54 -7.051 -2.321 0.076 1.00 0.00 C ATOM 754 CD GLN A 54 -8.457 -2.845 0.302 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.326 -2.713 -0.560 1.00 0.00 O ATOM 756 NE2 GLN A 54 -8.692 -3.443 1.467 1.00 0.00 N ATOM 0 H GLN A 54 -4.634 -1.855 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.713 -4.669 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.444 -4.295 0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.200 -3.078 0.838 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.834 -1.545 0.810 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -6.994 -1.855 -0.908 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.944 -3.532 2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.620 -3.813 1.672 1.00 0.00 H new ATOM 765 N GLU A 55 -6.798 -3.401 -3.113 1.00 0.00 N ATOM 766 CA GLU A 55 -7.802 -3.705 -4.127 1.00 0.00 C ATOM 767 C GLU A 55 -7.139 -4.393 -5.312 1.00 0.00 C ATOM 768 O GLU A 55 -7.757 -5.183 -6.024 1.00 0.00 O ATOM 769 CB GLU A 55 -8.497 -2.423 -4.588 1.00 0.00 C ATOM 770 CG GLU A 55 -10.004 -2.435 -4.372 1.00 0.00 C ATOM 771 CD GLU A 55 -10.547 -1.090 -3.926 1.00 0.00 C ATOM 772 OE1 GLU A 55 -10.271 -0.077 -4.605 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.252 -1.049 -2.895 1.00 0.00 O ATOM 0 H GLU A 55 -6.370 -2.481 -3.213 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.551 -4.370 -3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.069 -1.575 -4.054 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -8.291 -2.269 -5.647 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.496 -2.731 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.253 -3.188 -3.624 1.00 0.00 H new ATOM 780 N CYS A 56 -5.861 -4.073 -5.502 1.00 0.00 N ATOM 781 CA CYS A 56 -5.062 -4.627 -6.572 1.00 0.00 C ATOM 782 C CYS A 56 -4.679 -6.065 -6.252 1.00 0.00 C ATOM 783 O CYS A 56 -4.683 -6.931 -7.127 1.00 0.00 O ATOM 784 CB CYS A 56 -3.805 -3.781 -6.745 1.00 0.00 C ATOM 785 SG CYS A 56 -3.688 -2.923 -8.343 1.00 0.00 S ATOM 0 H CYS A 56 -5.355 -3.416 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.640 -4.620 -7.496 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.768 -3.041 -5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.932 -4.422 -6.626 1.00 0.00 H new ATOM 0 HG CYS A 56 -3.316 -1.693 -8.149 1.00 0.00 H new ATOM 790 N TYR A 57 -4.342 -6.306 -4.988 1.00 0.00 N ATOM 791 CA TYR A 57 -3.948 -7.632 -4.542 1.00 0.00 C ATOM 792 C TYR A 57 -5.162 -8.485 -4.165 1.00 0.00 C ATOM 793 O TYR A 57 -5.138 -9.708 -4.315 1.00 0.00 O ATOM 794 CB TYR A 57 -2.990 -7.526 -3.356 1.00 0.00 C ATOM 795 CG TYR A 57 -1.912 -8.585 -3.355 1.00 0.00 C ATOM 796 CD1 TYR A 57 -2.187 -9.880 -2.941 1.00 0.00 C ATOM 797 CD2 TYR A 57 -0.619 -8.286 -3.765 1.00 0.00 C ATOM 798 CE1 TYR A 57 -1.202 -10.849 -2.933 1.00 0.00 C ATOM 799 CE2 TYR A 57 0.370 -9.248 -3.763 1.00 0.00 C ATOM 800 CZ TYR A 57 0.075 -10.527 -3.346 1.00 0.00 C ATOM 801 OH TYR A 57 1.060 -11.489 -3.336 1.00 0.00 O ATOM 0 H TYR A 57 -4.335 -5.596 -4.256 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.441 -8.124 -5.372 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.521 -6.542 -3.365 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.561 -7.599 -2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -3.186 -10.135 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.384 -7.284 -4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.430 -11.853 -2.605 1.00 0.00 H new ATOM 0 HE2 TYR A 57 1.370 -8.999 -4.087 1.00 0.00 H new ATOM 0 HH TYR A 57 1.900 -11.100 -3.657 1.00 0.00 H new ATOM 811 N GLY A 58 -6.217 -7.835 -3.667 1.00 0.00 N ATOM 812 CA GLY A 58 -7.419 -8.552 -3.268 1.00 0.00 C ATOM 813 C GLY A 58 -7.393 -8.953 -1.804 1.00 0.00 C ATOM 814 O GLY A 58 -7.747 -10.081 -1.458 1.00 0.00 O ATOM 0 H GLY A 58 -6.259 -6.825 -3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.291 -7.926 -3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.528 -9.444 -3.885 1.00 0.00 H new ATOM 818 N VAL A 59 -6.971 -8.026 -0.943 1.00 0.00 N ATOM 819 CA VAL A 59 -6.896 -8.281 0.494 1.00 0.00 C ATOM 820 C VAL A 59 -8.295 -8.322 1.110 1.00 0.00 C ATOM 821 O VAL A 59 -9.122 -7.451 0.839 1.00 0.00 O ATOM 822 CB VAL A 59 -6.052 -7.205 1.215 1.00 0.00 C ATOM 823 CG1 VAL A 59 -5.890 -7.545 2.689 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.691 -7.050 0.545 1.00 0.00 C ATOM 0 H VAL A 59 -6.675 -7.089 -1.218 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.414 -9.250 0.625 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.579 -6.254 1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.293 -6.774 3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -6.871 -7.596 3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.390 -8.508 2.787 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.113 -6.288 1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.157 -8.000 0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.829 -6.751 -0.494 1.00 0.00 H new ATOM 834 N PRO A 60 -8.581 -9.340 1.947 1.00 0.00 N ATOM 835 CA PRO A 60 -9.892 -9.487 2.593 1.00 0.00 C ATOM 836 C PRO A 60 -10.174 -8.388 3.620 1.00 0.00 C ATOM 837 O PRO A 60 -11.269 -7.823 3.644 1.00 0.00 O ATOM 838 CB PRO A 60 -9.809 -10.859 3.272 1.00 0.00 C ATOM 839 CG PRO A 60 -8.354 -11.103 3.472 1.00 0.00 C ATOM 840 CD PRO A 60 -7.655 -10.429 2.323 1.00 0.00 C ATOM 0 HA PRO A 60 -10.706 -9.405 1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -10.344 -10.862 4.222 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -10.257 -11.634 2.651 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -8.018 -10.695 4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.137 -12.171 3.488 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -6.679 -10.042 2.618 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -7.488 -11.118 1.495 1.00 0.00 H new ATOM 848 N TYR A 61 -9.186 -8.088 4.466 1.00 0.00 N ATOM 849 CA TYR A 61 -9.336 -7.057 5.489 1.00 0.00 C ATOM 850 C TYR A 61 -7.997 -6.387 5.793 1.00 0.00 C ATOM 851 O TYR A 61 -6.936 -6.982 5.595 1.00 0.00 O ATOM 852 CB TYR A 61 -9.924 -7.659 6.770 1.00 0.00 C ATOM 853 CG TYR A 61 -10.239 -6.626 7.831 1.00 0.00 C ATOM 854 CD1 TYR A 61 -11.204 -5.653 7.610 1.00 0.00 C ATOM 855 CD2 TYR A 61 -9.566 -6.619 9.047 1.00 0.00 C ATOM 856 CE1 TYR A 61 -11.491 -4.701 8.569 1.00 0.00 C ATOM 857 CE2 TYR A 61 -9.848 -5.671 10.013 1.00 0.00 C ATOM 858 CZ TYR A 61 -10.812 -4.715 9.770 1.00 0.00 C ATOM 859 OH TYR A 61 -11.094 -3.766 10.727 1.00 0.00 O ATOM 0 H TYR A 61 -8.274 -8.546 4.461 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.019 -6.299 5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.835 -8.203 6.522 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -9.220 -8.385 7.178 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -11.740 -5.640 6.672 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -8.811 -7.366 9.240 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -12.243 -3.949 8.380 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.316 -5.679 10.953 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.529 -3.917 11.514 1.00 0.00 H new ATOM 869 N ILE A 62 -8.058 -5.145 6.276 1.00 0.00 N ATOM 870 CA ILE A 62 -6.856 -4.389 6.612 1.00 0.00 C ATOM 871 C ILE A 62 -6.585 -4.423 8.118 1.00 0.00 C ATOM 872 O ILE A 62 -7.353 -3.870 8.905 1.00 0.00 O ATOM 873 CB ILE A 62 -6.968 -2.916 6.155 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.416 -2.838 4.691 1.00 0.00 C ATOM 875 CG2 ILE A 62 -5.640 -2.198 6.345 1.00 0.00 C ATOM 876 CD1 ILE A 62 -7.933 -1.474 4.284 1.00 0.00 C ATOM 0 H ILE A 62 -8.930 -4.643 6.443 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.028 -4.863 6.085 1.00 0.00 H new ATOM 0 HB ILE A 62 -7.720 -2.421 6.770 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.577 -3.105 4.049 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.197 -3.579 4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.736 -1.163 6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.361 -2.222 7.398 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.870 -2.695 5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.231 -1.496 3.236 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.793 -1.212 4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.148 -0.731 4.422 1.00 0.00 H new ATOM 888 N PRO A 63 -5.480 -5.076 8.538 1.00 0.00 N ATOM 889 CA PRO A 63 -5.108 -5.175 9.958 1.00 0.00 C ATOM 890 C PRO A 63 -4.625 -3.841 10.527 1.00 0.00 C ATOM 891 O PRO A 63 -4.122 -2.990 9.792 1.00 0.00 O ATOM 892 CB PRO A 63 -3.972 -6.200 9.957 1.00 0.00 C ATOM 893 CG PRO A 63 -3.378 -6.106 8.593 1.00 0.00 C ATOM 894 CD PRO A 63 -4.511 -5.766 7.665 1.00 0.00 C ATOM 0 HA PRO A 63 -5.955 -5.459 10.582 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.234 -5.974 10.727 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.345 -7.204 10.158 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -2.603 -5.340 8.558 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.909 -7.048 8.307 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.181 -5.125 6.847 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -4.943 -6.660 7.215 1.00 0.00 H new ATOM 902 N GLU A 64 -4.777 -3.670 11.843 1.00 0.00 N ATOM 903 CA GLU A 64 -4.355 -2.442 12.519 1.00 0.00 C ATOM 904 C GLU A 64 -3.000 -2.624 13.210 1.00 0.00 C ATOM 905 O GLU A 64 -2.712 -1.961 14.213 1.00 0.00 O ATOM 906 CB GLU A 64 -5.415 -2.011 13.539 1.00 0.00 C ATOM 907 CG GLU A 64 -6.406 -0.985 13.001 1.00 0.00 C ATOM 908 CD GLU A 64 -6.931 -0.044 14.072 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.141 -0.497 15.219 1.00 0.00 O ATOM 910 OE2 GLU A 64 -7.135 1.149 13.761 1.00 0.00 O ATOM 0 H GLU A 64 -5.190 -4.368 12.462 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.245 -1.663 11.765 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.964 -2.892 13.873 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.916 -1.596 14.414 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.925 -0.401 12.217 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.245 -1.506 12.541 1.00 0.00 H new ATOM 917 N GLY A 65 -2.167 -3.516 12.670 1.00 0.00 N ATOM 918 CA GLY A 65 -0.857 -3.759 13.245 1.00 0.00 C ATOM 919 C GLY A 65 0.228 -3.837 12.189 1.00 0.00 C ATOM 920 O GLY A 65 0.334 -2.950 11.339 1.00 0.00 O ATOM 0 H GLY A 65 -2.380 -4.074 11.843 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -0.618 -2.963 13.950 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -0.878 -4.690 13.811 1.00 0.00 H new ATOM 924 N GLN A 66 1.029 -4.899 12.235 1.00 0.00 N ATOM 925 CA GLN A 66 2.107 -5.089 11.268 1.00 0.00 C ATOM 926 C GLN A 66 1.640 -5.924 10.080 1.00 0.00 C ATOM 927 O GLN A 66 0.777 -6.795 10.218 1.00 0.00 O ATOM 928 CB GLN A 66 3.312 -5.764 11.931 1.00 0.00 C ATOM 929 CG GLN A 66 4.324 -4.784 12.504 1.00 0.00 C ATOM 930 CD GLN A 66 5.714 -5.381 12.614 1.00 0.00 C ATOM 931 OE1 GLN A 66 5.905 -6.432 13.228 1.00 0.00 O ATOM 932 NE2 GLN A 66 6.699 -4.714 12.019 1.00 0.00 N ATOM 0 H GLN A 66 0.952 -5.641 12.931 1.00 0.00 H new ATOM 0 HA GLN A 66 2.403 -4.105 10.905 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.958 -6.415 12.730 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.810 -6.399 11.198 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.363 -3.896 11.873 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.992 -4.460 13.490 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.499 -3.847 11.520 1.00 0.00 H new ATOM 0 HE22 GLN A 66 7.654 -5.070 12.061 1.00 0.00 H new ATOM 941 N TRP A 67 2.221 -5.654 8.912 1.00 0.00 N ATOM 942 CA TRP A 67 1.875 -6.380 7.697 1.00 0.00 C ATOM 943 C TRP A 67 3.078 -7.158 7.169 1.00 0.00 C ATOM 944 O TRP A 67 4.051 -6.567 6.699 1.00 0.00 O ATOM 945 CB TRP A 67 1.366 -5.411 6.623 1.00 0.00 C ATOM 946 CG TRP A 67 0.595 -6.091 5.530 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.344 -7.070 5.678 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.701 -5.844 4.122 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.826 -7.450 4.450 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.203 -6.710 3.478 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.472 -4.974 3.344 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.357 -6.730 2.093 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.318 -4.997 1.970 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.410 -5.869 1.358 1.00 0.00 C ATOM 0 H TRP A 67 2.934 -4.936 8.784 1.00 0.00 H new ATOM 0 HA TRP A 67 1.083 -7.089 7.939 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.732 -4.659 7.093 1.00 0.00 H new ATOM 0 HB3 TRP A 67 2.215 -4.884 6.187 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -0.662 -7.485 6.623 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.533 -8.167 4.287 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.174 -4.297 3.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.057 -7.401 1.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.908 -4.331 1.359 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.313 -5.862 0.282 1.00 0.00 H new ATOM 965 N LEU A 68 2.997 -8.488 7.247 1.00 0.00 N ATOM 966 CA LEU A 68 4.069 -9.357 6.766 1.00 0.00 C ATOM 967 C LEU A 68 3.569 -10.197 5.596 1.00 0.00 C ATOM 968 O LEU A 68 2.809 -11.146 5.791 1.00 0.00 O ATOM 969 CB LEU A 68 4.581 -10.300 7.870 1.00 0.00 C ATOM 970 CG LEU A 68 5.461 -9.673 8.965 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.895 -9.518 8.479 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.905 -8.333 9.427 1.00 0.00 C ATOM 0 H LEU A 68 2.198 -8.986 7.640 1.00 0.00 H new ATOM 0 HA LEU A 68 4.892 -8.715 6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.718 -10.761 8.350 1.00 0.00 H new ATOM 0 HB3 LEU A 68 5.148 -11.101 7.396 1.00 0.00 H new ATOM 0 HG LEU A 68 5.455 -10.348 9.821 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.501 -9.073 9.268 1.00 0.00 H new ATOM 0 HD12 LEU A 68 7.299 -10.497 8.220 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.914 -8.873 7.600 1.00 0.00 H new ATOM 0 HD21 LEU A 68 5.551 -7.918 10.201 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.863 -7.646 8.582 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.902 -8.475 9.829 1.00 0.00 H new ATOM 984 N CYS A 69 3.998 -9.850 4.386 1.00 0.00 N ATOM 985 CA CYS A 69 3.597 -10.585 3.191 1.00 0.00 C ATOM 986 C CYS A 69 3.968 -12.063 3.323 1.00 0.00 C ATOM 987 O CYS A 69 4.819 -12.431 4.135 1.00 0.00 O ATOM 988 CB CYS A 69 4.243 -9.969 1.944 1.00 0.00 C ATOM 989 SG CYS A 69 6.059 -10.101 1.883 1.00 0.00 S ATOM 0 H CYS A 69 4.623 -9.064 4.207 1.00 0.00 H new ATOM 0 HA CYS A 69 2.514 -10.515 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.827 -10.452 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.967 -8.916 1.891 1.00 0.00 H new ATOM 0 HG CYS A 69 6.525 -10.232 3.089 1.00 0.00 H new ATOM 994 N ARG A 70 3.303 -12.912 2.541 1.00 0.00 N ATOM 995 CA ARG A 70 3.535 -14.356 2.583 1.00 0.00 C ATOM 996 C ARG A 70 5.015 -14.742 2.500 1.00 0.00 C ATOM 997 O ARG A 70 5.393 -15.822 2.954 1.00 0.00 O ATOM 998 CB ARG A 70 2.772 -15.041 1.453 1.00 0.00 C ATOM 999 CG ARG A 70 1.590 -15.865 1.939 1.00 0.00 C ATOM 1000 CD ARG A 70 0.590 -16.135 0.826 1.00 0.00 C ATOM 1001 NE ARG A 70 0.111 -14.899 0.206 1.00 0.00 N ATOM 1002 CZ ARG A 70 0.632 -14.358 -0.899 1.00 0.00 C ATOM 1003 NH1 ARG A 70 1.651 -14.942 -1.528 1.00 0.00 N ATOM 1004 NH2 ARG A 70 0.134 -13.224 -1.376 1.00 0.00 N ATOM 0 H ARG A 70 2.595 -12.623 1.866 1.00 0.00 H new ATOM 0 HA ARG A 70 3.172 -14.693 3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.416 -14.285 0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.455 -15.688 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.949 -16.812 2.342 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.092 -15.340 2.754 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.054 -16.765 0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -0.257 -16.691 1.227 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.673 -14.418 0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.042 -15.812 -1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.040 -14.519 -2.371 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -0.644 -12.768 -0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 70 0.529 -12.808 -2.219 1.00 0.00 H new ATOM 1018 N HIS A 71 5.854 -13.880 1.927 1.00 0.00 N ATOM 1019 CA HIS A 71 7.272 -14.188 1.803 1.00 0.00 C ATOM 1020 C HIS A 71 7.975 -14.073 3.144 1.00 0.00 C ATOM 1021 O HIS A 71 8.756 -14.944 3.524 1.00 0.00 O ATOM 1022 CB HIS A 71 7.932 -13.260 0.783 1.00 0.00 C ATOM 1023 CG HIS A 71 8.425 -13.970 -0.439 1.00 0.00 C ATOM 1024 ND1 HIS A 71 9.652 -14.598 -0.499 1.00 0.00 N ATOM 1025 CD2 HIS A 71 7.852 -14.155 -1.652 1.00 0.00 C ATOM 1026 CE1 HIS A 71 9.812 -15.137 -1.693 1.00 0.00 C ATOM 1027 NE2 HIS A 71 8.733 -14.883 -2.412 1.00 0.00 N ATOM 0 H HIS A 71 5.578 -12.975 1.547 1.00 0.00 H new ATOM 0 HA HIS A 71 7.363 -15.217 1.456 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.217 -12.494 0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.768 -12.747 1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 71 6.882 -13.796 -1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 71 10.677 -15.691 -2.026 1.00 0.00 H new ATOM 0 HE2 HIS A 71 8.580 -15.180 -3.376 1.00 0.00 H new ATOM 1036 N CYS A 72 7.699 -12.988 3.857 1.00 0.00 N ATOM 1037 CA CYS A 72 8.317 -12.756 5.150 1.00 0.00 C ATOM 1038 C CYS A 72 7.604 -13.507 6.265 1.00 0.00 C ATOM 1039 O CYS A 72 8.252 -14.151 7.092 1.00 0.00 O ATOM 1040 CB CYS A 72 8.368 -11.272 5.443 1.00 0.00 C ATOM 1041 SG CYS A 72 6.755 -10.441 5.437 1.00 0.00 S ATOM 0 H CYS A 72 7.052 -12.258 3.560 1.00 0.00 H new ATOM 0 HA CYS A 72 9.335 -13.143 5.108 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.834 -11.124 6.417 1.00 0.00 H new ATOM 0 HB3 CYS A 72 9.011 -10.792 4.706 1.00 0.00 H new ATOM 0 HG CYS A 72 5.871 -11.213 4.877 1.00 0.00 H new