USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=14 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 7:sc= 1.73 USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= -0.661 USER MOD Set 1.3: A 69 CYS SG : rot -25:sc= 0.679 USER MOD Set 1.4: A 72 CYS SG : rot -13:sc= -5.46 USER MOD Set 2.1: A 28 CYS SG : rot 161:sc= 0.538 USER MOD Set 2.2: A 31 CYS SG : rot -52:sc= 0.319 USER MOD Set 2.3: A 53 HIS : no HD1:sc= -1.24 K(o=-3.1,f=-4) USER MOD Set 2.4: A 56 CYS SG : rot 136:sc= -2.7 USER MOD Set 3.1: A 5 GLN : amide:sc= 0.2 K(o=0.46,f=-0.12) USER MOD Set 3.2: A 39 SER OG : rot -150:sc= 0.256 USER MOD Single : A 1 ALA N :NH3+ -119:sc= 1.33 (180deg=-0.264) 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 6 THR OG1 : rot 40:sc= 0.0325 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 40 ASN : amide:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 54 GLN : amide:sc= -0.464 K(o=-0.46,f=-3.1!) USER MOD Single : A 57 TYR OH : rot 165:sc= -0.706 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0982 X(o=-0.098,f=0) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.824 -2.384 8.954 1.00 0.00 N ATOM 2 CA ALA A 1 -1.074 -2.274 7.673 1.00 0.00 C ATOM 3 C ALA A 1 -1.057 -0.833 7.167 1.00 0.00 C ATOM 4 O ALA A 1 -2.103 -0.190 7.068 1.00 0.00 O ATOM 5 CB ALA A 1 -1.682 -3.194 6.621 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.188 -2.732 9.700 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.193 -1.449 9.222 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.616 -3.048 8.837 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.045 -2.581 7.859 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.122 -3.102 5.690 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.638 -4.226 6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.721 -2.913 6.449 1.00 0.00 H new ATOM 13 N ARG A 2 0.138 -0.333 6.845 1.00 0.00 N ATOM 14 CA ARG A 2 0.288 1.034 6.347 1.00 0.00 C ATOM 15 C ARG A 2 -0.409 1.198 4.998 1.00 0.00 C ATOM 16 O ARG A 2 0.050 0.669 3.982 1.00 0.00 O ATOM 17 CB ARG A 2 1.770 1.403 6.221 1.00 0.00 C ATOM 18 CG ARG A 2 2.332 2.117 7.444 1.00 0.00 C ATOM 19 CD ARG A 2 2.972 1.145 8.430 1.00 0.00 C ATOM 20 NE ARG A 2 3.726 0.085 7.759 1.00 0.00 N ATOM 21 CZ ARG A 2 4.889 0.272 7.129 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.452 1.477 7.095 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.487 -0.748 6.532 1.00 0.00 N ATOM 0 H ARG A 2 1.012 -0.853 6.920 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.181 1.707 7.065 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.347 0.495 6.045 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.903 2.040 5.347 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.072 2.851 7.127 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.533 2.665 7.943 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.637 1.694 9.097 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.196 0.698 9.051 1.00 0.00 H new ATOM 0 HE ARG A 2 3.338 -0.858 7.773 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.995 2.266 7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.340 1.611 6.612 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.059 -1.674 6.554 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.375 -0.608 6.050 1.00 0.00 H new ATOM 37 N THR A 3 -1.521 1.931 5.000 1.00 0.00 N ATOM 38 CA THR A 3 -2.292 2.168 3.781 1.00 0.00 C ATOM 39 C THR A 3 -2.197 3.633 3.358 1.00 0.00 C ATOM 40 O THR A 3 -2.476 4.534 4.151 1.00 0.00 O ATOM 41 CB THR A 3 -3.766 1.786 3.993 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.897 0.738 4.940 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.465 1.344 2.724 1.00 0.00 C ATOM 0 H THR A 3 -1.909 2.372 5.834 1.00 0.00 H new ATOM 0 HA THR A 3 -1.872 1.545 2.991 1.00 0.00 H new ATOM 0 HB THR A 3 -4.239 2.700 4.353 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.845 0.518 5.055 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.501 1.090 2.949 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.440 2.153 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.958 0.470 2.315 1.00 0.00 H new ATOM 51 N LYS A 4 -1.812 3.863 2.104 1.00 0.00 N ATOM 52 CA LYS A 4 -1.692 5.218 1.574 1.00 0.00 C ATOM 53 C LYS A 4 -2.806 5.491 0.565 1.00 0.00 C ATOM 54 O LYS A 4 -3.006 4.717 -0.372 1.00 0.00 O ATOM 55 CB LYS A 4 -0.320 5.420 0.923 1.00 0.00 C ATOM 56 CG LYS A 4 0.127 6.874 0.876 1.00 0.00 C ATOM 57 CD LYS A 4 0.472 7.409 2.259 1.00 0.00 C ATOM 58 CE LYS A 4 0.855 8.880 2.201 1.00 0.00 C ATOM 59 NZ LYS A 4 2.213 9.084 1.622 1.00 0.00 N ATOM 0 H LYS A 4 -1.578 3.128 1.437 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.788 5.924 2.399 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.421 4.839 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.348 5.025 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.996 6.965 0.225 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.664 7.483 0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.381 7.279 2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.296 6.832 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.122 9.422 1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.823 9.302 3.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.433 10.100 1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.917 8.589 2.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.238 8.705 0.654 1.00 0.00 H new ATOM 73 N GLN A 5 -3.534 6.590 0.768 1.00 0.00 N ATOM 74 CA GLN A 5 -4.639 6.954 -0.116 1.00 0.00 C ATOM 75 C GLN A 5 -4.286 8.165 -0.975 1.00 0.00 C ATOM 76 O GLN A 5 -3.718 9.144 -0.486 1.00 0.00 O ATOM 77 CB GLN A 5 -5.897 7.245 0.708 1.00 0.00 C ATOM 78 CG GLN A 5 -7.143 7.495 -0.133 1.00 0.00 C ATOM 79 CD GLN A 5 -7.950 8.688 0.354 1.00 0.00 C ATOM 80 OE1 GLN A 5 -7.979 8.987 1.547 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.616 9.371 -0.571 1.00 0.00 N ATOM 0 H GLN A 5 -3.378 7.242 1.536 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.830 6.112 -0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.084 6.404 1.376 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.714 8.117 1.336 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.850 7.659 -1.170 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.772 6.605 -0.117 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.564 9.088 -1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.179 10.178 -0.302 1.00 0.00 H new ATOM 90 N THR A 6 -4.632 8.086 -2.259 1.00 0.00 N ATOM 91 CA THR A 6 -4.361 9.166 -3.202 1.00 0.00 C ATOM 92 C THR A 6 -5.522 9.327 -4.183 1.00 0.00 C ATOM 93 O THR A 6 -5.907 8.374 -4.862 1.00 0.00 O ATOM 94 CB THR A 6 -3.065 8.887 -3.970 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.013 7.537 -4.399 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.817 9.159 -3.157 1.00 0.00 C ATOM 0 H THR A 6 -5.103 7.280 -2.670 1.00 0.00 H new ATOM 0 HA THR A 6 -4.248 10.092 -2.639 1.00 0.00 H new ATOM 0 HB THR A 6 -3.082 9.569 -4.820 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.902 7.255 -4.699 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.935 8.941 -3.760 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.800 10.206 -2.855 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.815 8.526 -2.270 1.00 0.00 H new ATOM 355 N ALA A 26 4.490 4.784 -2.045 1.00 0.00 N ATOM 356 CA ALA A 26 5.068 3.575 -2.629 1.00 0.00 C ATOM 357 C ALA A 26 4.560 3.347 -4.053 1.00 0.00 C ATOM 358 O ALA A 26 3.774 4.138 -4.577 1.00 0.00 O ATOM 359 CB ALA A 26 4.750 2.371 -1.753 1.00 0.00 C ATOM 0 HA ALA A 26 6.149 3.705 -2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.184 1.474 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.168 2.524 -0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.669 2.251 -1.677 1.00 0.00 H new ATOM 365 N VAL A 27 5.016 2.259 -4.678 1.00 0.00 N ATOM 366 CA VAL A 27 4.609 1.927 -6.043 1.00 0.00 C ATOM 367 C VAL A 27 4.010 0.523 -6.114 1.00 0.00 C ATOM 368 O VAL A 27 4.681 -0.465 -5.811 1.00 0.00 O ATOM 369 CB VAL A 27 5.794 2.039 -7.028 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.283 3.479 -7.105 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.930 1.105 -6.625 1.00 0.00 C ATOM 0 H VAL A 27 5.667 1.594 -4.260 1.00 0.00 H new ATOM 0 HA VAL A 27 3.847 2.650 -6.334 1.00 0.00 H new ATOM 0 HB VAL A 27 5.447 1.736 -8.016 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.118 3.543 -7.803 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.472 4.121 -7.450 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.609 3.806 -6.118 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.751 1.204 -7.335 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.280 1.367 -5.627 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.572 0.075 -6.625 1.00 0.00 H new ATOM 381 N CYS A 28 2.737 0.445 -6.505 1.00 0.00 N ATOM 382 CA CYS A 28 2.036 -0.832 -6.603 1.00 0.00 C ATOM 383 C CYS A 28 2.714 -1.775 -7.600 1.00 0.00 C ATOM 384 O CYS A 28 3.348 -1.335 -8.561 1.00 0.00 O ATOM 385 CB CYS A 28 0.577 -0.605 -6.992 1.00 0.00 C ATOM 386 SG CYS A 28 -0.324 -2.129 -7.424 1.00 0.00 S ATOM 0 H CYS A 28 2.171 1.255 -6.759 1.00 0.00 H new ATOM 0 HA CYS A 28 2.074 -1.308 -5.623 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.064 -0.114 -6.165 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.540 0.079 -7.840 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.604 -1.916 -7.337 1.00 0.00 H new ATOM 391 N SER A 29 2.578 -3.079 -7.349 1.00 0.00 N ATOM 392 CA SER A 29 3.174 -4.105 -8.202 1.00 0.00 C ATOM 393 C SER A 29 2.167 -4.663 -9.211 1.00 0.00 C ATOM 394 O SER A 29 2.528 -4.961 -10.350 1.00 0.00 O ATOM 395 CB SER A 29 3.727 -5.242 -7.343 1.00 0.00 C ATOM 396 OG SER A 29 4.719 -5.978 -8.041 1.00 0.00 O ATOM 0 H SER A 29 2.056 -3.450 -6.555 1.00 0.00 H new ATOM 0 HA SER A 29 3.984 -3.638 -8.762 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.151 -4.834 -6.425 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.915 -5.908 -7.050 1.00 0.00 H new ATOM 0 HG SER A 29 5.056 -6.698 -7.468 1.00 0.00 H new ATOM 402 N ILE A 30 0.905 -4.807 -8.794 1.00 0.00 N ATOM 403 CA ILE A 30 -0.136 -5.332 -9.675 1.00 0.00 C ATOM 404 C ILE A 30 -0.433 -4.365 -10.822 1.00 0.00 C ATOM 405 O ILE A 30 -0.888 -4.781 -11.888 1.00 0.00 O ATOM 406 CB ILE A 30 -1.445 -5.617 -8.894 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.300 -6.889 -8.053 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.631 -5.742 -9.845 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.991 -6.625 -6.593 1.00 0.00 C ATOM 0 H ILE A 30 0.583 -4.568 -7.856 1.00 0.00 H new ATOM 0 HA ILE A 30 0.242 -6.267 -10.088 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.631 -4.776 -8.226 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.223 -7.465 -8.121 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.507 -7.505 -8.477 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.537 -5.942 -9.273 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.751 -4.812 -10.401 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.454 -6.561 -10.542 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.903 -7.573 -6.063 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.053 -6.076 -6.513 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.795 -6.036 -6.152 1.00 0.00 H new ATOM 421 N CYS A 31 -0.184 -3.076 -10.594 1.00 0.00 N ATOM 422 CA CYS A 31 -0.444 -2.059 -11.602 1.00 0.00 C ATOM 423 C CYS A 31 0.582 -0.926 -11.527 1.00 0.00 C ATOM 424 O CYS A 31 1.121 -0.634 -10.458 1.00 0.00 O ATOM 425 CB CYS A 31 -1.864 -1.518 -11.418 1.00 0.00 C ATOM 426 SG CYS A 31 -2.017 -0.205 -10.160 1.00 0.00 S ATOM 0 H CYS A 31 0.197 -2.715 -9.719 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.354 -2.512 -12.590 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.218 -1.131 -12.373 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.521 -2.344 -11.145 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.489 -0.610 -9.043 1.00 0.00 H new ATOM 431 N MET A 32 0.840 -0.287 -12.672 1.00 0.00 N ATOM 432 CA MET A 32 1.797 0.820 -12.742 1.00 0.00 C ATOM 433 C MET A 32 1.068 2.163 -12.675 1.00 0.00 C ATOM 434 O MET A 32 1.363 3.082 -13.441 1.00 0.00 O ATOM 435 CB MET A 32 2.626 0.722 -14.033 1.00 0.00 C ATOM 436 CG MET A 32 3.934 1.500 -13.988 1.00 0.00 C ATOM 437 SD MET A 32 5.227 0.743 -14.995 1.00 0.00 S ATOM 438 CE MET A 32 5.299 1.878 -16.381 1.00 0.00 C ATOM 0 H MET A 32 0.399 -0.518 -13.563 1.00 0.00 H new ATOM 0 HA MET A 32 2.471 0.753 -11.888 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.845 -0.327 -14.233 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.026 1.087 -14.867 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.759 2.519 -14.334 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.276 1.569 -12.955 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.056 1.540 -17.089 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.328 1.911 -16.875 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.557 2.874 -16.022 1.00 0.00 H new ATOM 524 N SER A 39 -9.828 7.352 -6.610 1.00 0.00 N ATOM 525 CA SER A 39 -9.043 7.207 -5.384 1.00 0.00 C ATOM 526 C SER A 39 -8.708 5.737 -5.120 1.00 0.00 C ATOM 527 O SER A 39 -9.564 4.860 -5.258 1.00 0.00 O ATOM 528 CB SER A 39 -9.806 7.795 -4.192 1.00 0.00 C ATOM 529 OG SER A 39 -9.088 7.618 -2.979 1.00 0.00 O ATOM 0 HA SER A 39 -8.109 7.754 -5.513 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.984 8.857 -4.360 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.783 7.317 -4.112 1.00 0.00 H new ATOM 0 HG SER A 39 -9.719 7.542 -2.233 1.00 0.00 H new ATOM 535 N ASN A 40 -7.455 5.481 -4.739 1.00 0.00 N ATOM 536 CA ASN A 40 -6.992 4.121 -4.453 1.00 0.00 C ATOM 537 C ASN A 40 -6.208 4.074 -3.140 1.00 0.00 C ATOM 538 O ASN A 40 -5.852 5.114 -2.582 1.00 0.00 O ATOM 539 CB ASN A 40 -6.119 3.602 -5.602 1.00 0.00 C ATOM 540 CG ASN A 40 -5.036 4.588 -6.009 1.00 0.00 C ATOM 541 OD1 ASN A 40 -5.163 5.282 -7.017 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.964 4.655 -5.225 1.00 0.00 N ATOM 0 H ASN A 40 -6.741 6.200 -4.621 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.869 3.481 -4.354 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.655 2.662 -5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.751 3.387 -6.464 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.207 5.300 -5.450 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.899 4.061 -4.398 1.00 0.00 H new ATOM 549 N VAL A 41 -5.938 2.859 -2.655 1.00 0.00 N ATOM 550 CA VAL A 41 -5.194 2.679 -1.409 1.00 0.00 C ATOM 551 C VAL A 41 -4.089 1.635 -1.563 1.00 0.00 C ATOM 552 O VAL A 41 -4.364 0.446 -1.735 1.00 0.00 O ATOM 553 CB VAL A 41 -6.116 2.265 -0.238 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.991 3.430 0.194 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.967 1.058 -0.610 1.00 0.00 C ATOM 0 H VAL A 41 -6.223 1.989 -3.105 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.748 3.647 -1.180 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.484 1.981 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.632 3.118 1.019 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.361 4.258 0.518 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.609 3.751 -0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.605 0.789 0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.588 1.302 -1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.318 0.217 -0.856 1.00 0.00 H new ATOM 565 N ILE A 42 -2.835 2.084 -1.492 1.00 0.00 N ATOM 566 CA ILE A 42 -1.689 1.185 -1.612 1.00 0.00 C ATOM 567 C ILE A 42 -1.325 0.597 -0.249 1.00 0.00 C ATOM 568 O ILE A 42 -1.679 1.158 0.790 1.00 0.00 O ATOM 569 CB ILE A 42 -0.459 1.903 -2.219 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.581 0.878 -2.689 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.155 2.874 -1.218 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.302 1.283 -3.955 1.00 0.00 C ATOM 0 H ILE A 42 -2.589 3.064 -1.352 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.977 0.379 -2.287 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.792 2.478 -3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.314 0.727 -1.896 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.087 -0.080 -2.853 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.017 3.365 -1.669 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.585 3.624 -0.938 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.472 2.328 -0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.022 0.511 -4.227 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.579 1.406 -4.762 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.826 2.225 -3.790 1.00 0.00 H new ATOM 584 N LEU A 43 -0.625 -0.537 -0.253 1.00 0.00 N ATOM 585 CA LEU A 43 -0.231 -1.193 0.987 1.00 0.00 C ATOM 586 C LEU A 43 1.237 -1.577 0.964 1.00 0.00 C ATOM 587 O LEU A 43 1.695 -2.253 0.044 1.00 0.00 O ATOM 588 CB LEU A 43 -1.089 -2.434 1.227 1.00 0.00 C ATOM 589 CG LEU A 43 -2.563 -2.146 1.492 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.358 -3.438 1.569 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.721 -1.343 2.772 1.00 0.00 C ATOM 0 H LEU A 43 -0.321 -1.017 -1.100 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.387 -0.486 1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.011 -3.087 0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.681 -2.983 2.076 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.954 -1.557 0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.407 -3.209 1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.269 -3.977 0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.970 -4.057 2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.778 -1.145 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.313 -1.909 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.185 -0.398 2.677 1.00 0.00 H new ATOM 603 N PHE A 44 1.966 -1.146 1.987 1.00 0.00 N ATOM 604 CA PHE A 44 3.393 -1.443 2.098 1.00 0.00 C ATOM 605 C PHE A 44 3.647 -2.447 3.218 1.00 0.00 C ATOM 606 O PHE A 44 3.099 -2.308 4.314 1.00 0.00 O ATOM 607 CB PHE A 44 4.178 -0.154 2.357 1.00 0.00 C ATOM 608 CG PHE A 44 5.473 -0.076 1.601 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.509 -0.311 0.236 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.654 0.236 2.256 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.701 -0.238 -0.461 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.847 0.311 1.564 1.00 0.00 C ATOM 613 CZ PHE A 44 7.871 0.074 0.203 1.00 0.00 C ATOM 0 H PHE A 44 1.593 -0.588 2.755 1.00 0.00 H new ATOM 0 HA PHE A 44 3.730 -1.882 1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.557 0.700 2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.385 -0.073 3.424 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.597 -0.554 -0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.641 0.423 3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.717 -0.425 -1.525 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.760 0.555 2.086 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.803 0.133 -0.340 1.00 0.00 H new ATOM 623 N CYS A 45 4.470 -3.465 2.948 1.00 0.00 N ATOM 624 CA CYS A 45 4.763 -4.480 3.960 1.00 0.00 C ATOM 625 C CYS A 45 5.512 -3.879 5.150 1.00 0.00 C ATOM 626 O CYS A 45 6.232 -2.887 5.012 1.00 0.00 O ATOM 627 CB CYS A 45 5.558 -5.643 3.370 1.00 0.00 C ATOM 628 SG CYS A 45 5.467 -7.151 4.386 1.00 0.00 S ATOM 0 H CYS A 45 4.937 -3.606 2.052 1.00 0.00 H new ATOM 0 HA CYS A 45 3.806 -4.864 4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.184 -5.862 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.601 -5.346 3.262 1.00 0.00 H new ATOM 0 HG CYS A 45 4.615 -6.973 5.352 1.00 0.00 H new ATOM 633 N ASP A 46 5.325 -4.486 6.321 1.00 0.00 N ATOM 634 CA ASP A 46 5.963 -4.018 7.550 1.00 0.00 C ATOM 635 C ASP A 46 7.401 -4.531 7.690 1.00 0.00 C ATOM 636 O ASP A 46 8.183 -3.976 8.463 1.00 0.00 O ATOM 637 CB ASP A 46 5.125 -4.435 8.765 1.00 0.00 C ATOM 638 CG ASP A 46 4.103 -3.377 9.154 1.00 0.00 C ATOM 639 OD1 ASP A 46 3.555 -2.712 8.247 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.848 -3.219 10.364 1.00 0.00 O ATOM 0 H ASP A 46 4.733 -5.308 6.444 1.00 0.00 H new ATOM 0 HA ASP A 46 6.016 -2.930 7.500 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.610 -5.370 8.544 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.786 -4.627 9.610 1.00 0.00 H new ATOM 645 N MET A 47 7.756 -5.571 6.931 1.00 0.00 N ATOM 646 CA MET A 47 9.108 -6.117 6.968 1.00 0.00 C ATOM 647 C MET A 47 9.645 -6.266 5.548 1.00 0.00 C ATOM 648 O MET A 47 10.645 -6.951 5.317 1.00 0.00 O ATOM 649 CB MET A 47 9.114 -7.471 7.686 1.00 0.00 C ATOM 650 CG MET A 47 10.406 -7.756 8.433 1.00 0.00 C ATOM 651 SD MET A 47 10.500 -9.455 9.035 1.00 0.00 S ATOM 652 CE MET A 47 11.965 -10.039 8.185 1.00 0.00 C ATOM 0 H MET A 47 7.126 -6.048 6.286 1.00 0.00 H new ATOM 0 HA MET A 47 9.753 -5.432 7.519 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.282 -7.504 8.390 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.944 -8.262 6.955 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.253 -7.560 7.775 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.493 -7.071 9.276 1.00 0.00 H new ATOM 0 HE1 MET A 47 12.153 -11.078 8.456 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.814 -9.967 7.108 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.821 -9.428 8.473 1.00 0.00 H new ATOM 662 N CYS A 48 8.954 -5.633 4.597 1.00 0.00 N ATOM 663 CA CYS A 48 9.321 -5.704 3.199 1.00 0.00 C ATOM 664 C CYS A 48 8.905 -4.435 2.451 1.00 0.00 C ATOM 665 O CYS A 48 8.402 -3.481 3.049 1.00 0.00 O ATOM 666 CB CYS A 48 8.636 -6.914 2.567 1.00 0.00 C ATOM 667 SG CYS A 48 8.818 -8.466 3.503 1.00 0.00 S ATOM 0 H CYS A 48 8.130 -5.062 4.783 1.00 0.00 H new ATOM 0 HA CYS A 48 10.404 -5.800 3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.574 -6.696 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.039 -7.060 1.565 1.00 0.00 H new ATOM 0 HG CYS A 48 9.746 -8.324 4.402 1.00 0.00 H new ATOM 672 N ASN A 49 9.100 -4.449 1.132 1.00 0.00 N ATOM 673 CA ASN A 49 8.731 -3.325 0.277 1.00 0.00 C ATOM 674 C ASN A 49 7.545 -3.691 -0.623 1.00 0.00 C ATOM 675 O ASN A 49 7.293 -3.019 -1.626 1.00 0.00 O ATOM 676 CB ASN A 49 9.921 -2.891 -0.587 1.00 0.00 C ATOM 677 CG ASN A 49 11.036 -2.253 0.223 1.00 0.00 C ATOM 678 OD1 ASN A 49 10.785 -1.437 1.111 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.275 -2.618 -0.084 1.00 0.00 N ATOM 0 H ASN A 49 9.515 -5.235 0.631 1.00 0.00 H new ATOM 0 HA ASN A 49 8.439 -2.496 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.314 -3.758 -1.117 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.577 -2.184 -1.342 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.065 -2.219 0.423 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.437 -3.298 -0.827 1.00 0.00 H new ATOM 686 N LEU A 50 6.824 -4.760 -0.264 1.00 0.00 N ATOM 687 CA LEU A 50 5.677 -5.204 -1.051 1.00 0.00 C ATOM 688 C LEU A 50 4.595 -4.131 -1.075 1.00 0.00 C ATOM 689 O LEU A 50 3.775 -4.040 -0.159 1.00 0.00 O ATOM 690 CB LEU A 50 5.108 -6.516 -0.494 1.00 0.00 C ATOM 691 CG LEU A 50 3.858 -7.034 -1.213 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.230 -8.079 -2.255 1.00 0.00 C ATOM 693 CD2 LEU A 50 2.862 -7.604 -0.214 1.00 0.00 C ATOM 0 H LEU A 50 7.016 -5.328 0.561 1.00 0.00 H new ATOM 0 HA LEU A 50 6.017 -5.380 -2.071 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.882 -7.282 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.870 -6.373 0.560 1.00 0.00 H new ATOM 0 HG LEU A 50 3.387 -6.195 -1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.328 -8.433 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.901 -7.636 -2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.728 -8.917 -1.768 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.981 -7.966 -0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.323 -8.429 0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.567 -6.826 0.490 1.00 0.00 H new ATOM 705 N ALA A 51 4.607 -3.320 -2.128 1.00 0.00 N ATOM 706 CA ALA A 51 3.635 -2.250 -2.282 1.00 0.00 C ATOM 707 C ALA A 51 2.554 -2.648 -3.282 1.00 0.00 C ATOM 708 O ALA A 51 2.811 -2.714 -4.482 1.00 0.00 O ATOM 709 CB ALA A 51 4.320 -0.965 -2.727 1.00 0.00 C ATOM 0 H ALA A 51 5.283 -3.386 -2.889 1.00 0.00 H new ATOM 0 HA ALA A 51 3.164 -2.074 -1.315 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.576 -0.176 -2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.057 -0.668 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.818 -1.130 -3.683 1.00 0.00 H new ATOM 715 N VAL A 52 1.351 -2.928 -2.782 1.00 0.00 N ATOM 716 CA VAL A 52 0.235 -3.325 -3.640 1.00 0.00 C ATOM 717 C VAL A 52 -1.096 -2.818 -3.090 1.00 0.00 C ATOM 718 O VAL A 52 -1.371 -2.968 -1.899 1.00 0.00 O ATOM 719 CB VAL A 52 0.155 -4.861 -3.806 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.273 -5.369 -4.704 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.195 -5.560 -2.453 1.00 0.00 C ATOM 0 H VAL A 52 1.124 -2.887 -1.788 1.00 0.00 H new ATOM 0 HA VAL A 52 0.421 -2.873 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.798 -5.096 -4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.195 -6.452 -4.805 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.189 -4.906 -5.687 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.237 -5.114 -4.264 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.137 -6.639 -2.599 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.126 -5.312 -1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.649 -5.230 -1.848 1.00 0.00 H new ATOM 731 N HIS A 53 -1.934 -2.243 -3.953 1.00 0.00 N ATOM 732 CA HIS A 53 -3.244 -1.755 -3.513 1.00 0.00 C ATOM 733 C HIS A 53 -4.080 -2.922 -2.985 1.00 0.00 C ATOM 734 O HIS A 53 -4.039 -4.019 -3.545 1.00 0.00 O ATOM 735 CB HIS A 53 -4.007 -1.062 -4.651 1.00 0.00 C ATOM 736 CG HIS A 53 -3.262 0.058 -5.311 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.701 -0.092 -6.554 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.036 1.322 -4.875 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.151 1.071 -6.850 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.328 1.960 -5.861 1.00 0.00 N ATOM 0 H HIS A 53 -1.736 -2.105 -4.944 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.074 -1.024 -2.723 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.261 -1.806 -5.406 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.946 -0.674 -4.257 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.353 1.745 -3.933 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.626 1.280 -7.770 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.999 2.925 -5.845 1.00 0.00 H new ATOM 748 N GLN A 54 -4.840 -2.687 -1.915 1.00 0.00 N ATOM 749 CA GLN A 54 -5.682 -3.739 -1.335 1.00 0.00 C ATOM 750 C GLN A 54 -6.739 -4.225 -2.334 1.00 0.00 C ATOM 751 O GLN A 54 -7.273 -5.325 -2.193 1.00 0.00 O ATOM 752 CB GLN A 54 -6.355 -3.252 -0.046 1.00 0.00 C ATOM 753 CG GLN A 54 -7.377 -2.144 -0.258 1.00 0.00 C ATOM 754 CD GLN A 54 -8.805 -2.615 -0.040 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.659 -2.465 -0.913 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.073 -3.185 1.131 1.00 0.00 N ATOM 0 H GLN A 54 -4.892 -1.788 -1.435 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.032 -4.580 -1.093 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.846 -4.097 0.436 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.586 -2.896 0.640 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.162 -1.321 0.424 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.278 -1.753 -1.271 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.335 -3.290 1.828 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.016 -3.517 1.333 1.00 0.00 H new ATOM 765 N GLU A 55 -7.014 -3.409 -3.356 1.00 0.00 N ATOM 766 CA GLU A 55 -7.977 -3.767 -4.395 1.00 0.00 C ATOM 767 C GLU A 55 -7.264 -4.511 -5.514 1.00 0.00 C ATOM 768 O GLU A 55 -7.855 -5.328 -6.220 1.00 0.00 O ATOM 769 CB GLU A 55 -8.662 -2.516 -4.947 1.00 0.00 C ATOM 770 CG GLU A 55 -9.726 -1.941 -4.024 1.00 0.00 C ATOM 771 CD GLU A 55 -10.731 -1.073 -4.759 1.00 0.00 C ATOM 772 OE1 GLU A 55 -10.310 -0.096 -5.414 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.943 -1.369 -4.677 1.00 0.00 O ATOM 0 H GLU A 55 -6.581 -2.494 -3.484 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.741 -4.412 -3.962 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.907 -1.753 -5.136 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.119 -2.757 -5.907 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.251 -2.757 -3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.245 -1.351 -3.244 1.00 0.00 H new ATOM 780 N CYS A 56 -5.977 -4.208 -5.657 1.00 0.00 N ATOM 781 CA CYS A 56 -5.134 -4.815 -6.661 1.00 0.00 C ATOM 782 C CYS A 56 -4.760 -6.233 -6.248 1.00 0.00 C ATOM 783 O CYS A 56 -4.725 -7.144 -7.073 1.00 0.00 O ATOM 784 CB CYS A 56 -3.876 -3.967 -6.829 1.00 0.00 C ATOM 785 SG CYS A 56 -3.732 -3.148 -8.448 1.00 0.00 S ATOM 0 H CYS A 56 -5.494 -3.528 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.672 -4.865 -7.608 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.858 -3.207 -6.048 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.002 -4.601 -6.677 1.00 0.00 H new ATOM 0 HG CYS A 56 -3.355 -1.915 -8.279 1.00 0.00 H new ATOM 790 N TYR A 57 -4.481 -6.405 -4.958 1.00 0.00 N ATOM 791 CA TYR A 57 -4.109 -7.706 -4.424 1.00 0.00 C ATOM 792 C TYR A 57 -5.343 -8.568 -4.150 1.00 0.00 C ATOM 793 O TYR A 57 -5.303 -9.789 -4.304 1.00 0.00 O ATOM 794 CB TYR A 57 -3.290 -7.541 -3.142 1.00 0.00 C ATOM 795 CG TYR A 57 -2.675 -8.832 -2.646 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.525 -9.344 -3.231 1.00 0.00 C ATOM 797 CD2 TYR A 57 -3.249 -9.539 -1.597 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.962 -10.524 -2.785 1.00 0.00 C ATOM 799 CE2 TYR A 57 -2.692 -10.719 -1.144 1.00 0.00 C ATOM 800 CZ TYR A 57 -1.550 -11.207 -1.740 1.00 0.00 C ATOM 801 OH TYR A 57 -0.994 -12.383 -1.295 1.00 0.00 O ATOM 0 H TYR A 57 -4.506 -5.657 -4.265 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.501 -8.212 -5.174 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.497 -6.815 -3.318 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.931 -7.130 -2.362 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -1.063 -8.811 -4.049 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.145 -9.160 -1.128 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.067 -10.910 -3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.150 -11.256 -0.327 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.373 -12.614 -0.421 1.00 0.00 H new ATOM 811 N GLY A 58 -6.434 -7.924 -3.731 1.00 0.00 N ATOM 812 CA GLY A 58 -7.660 -8.643 -3.430 1.00 0.00 C ATOM 813 C GLY A 58 -7.800 -8.940 -1.948 1.00 0.00 C ATOM 814 O GLY A 58 -8.263 -10.016 -1.565 1.00 0.00 O ATOM 0 H GLY A 58 -6.488 -6.915 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.515 -8.055 -3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.678 -9.578 -3.990 1.00 0.00 H new ATOM 818 N VAL A 59 -7.397 -7.981 -1.113 1.00 0.00 N ATOM 819 CA VAL A 59 -7.477 -8.138 0.335 1.00 0.00 C ATOM 820 C VAL A 59 -8.916 -7.969 0.821 1.00 0.00 C ATOM 821 O VAL A 59 -9.548 -6.943 0.558 1.00 0.00 O ATOM 822 CB VAL A 59 -6.570 -7.122 1.066 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.558 -7.392 2.563 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.155 -7.157 0.502 1.00 0.00 C ATOM 0 H VAL A 59 -7.012 -7.087 -1.418 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.132 -9.145 0.567 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.977 -6.124 0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.914 -6.666 3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.571 -7.306 2.956 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.181 -8.398 2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.534 -6.434 1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.737 -8.156 0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.180 -6.906 -0.558 1.00 0.00 H new ATOM 834 N PRO A 60 -9.459 -8.977 1.532 1.00 0.00 N ATOM 835 CA PRO A 60 -10.835 -8.933 2.046 1.00 0.00 C ATOM 836 C PRO A 60 -11.022 -7.903 3.162 1.00 0.00 C ATOM 837 O PRO A 60 -12.031 -7.199 3.200 1.00 0.00 O ATOM 838 CB PRO A 60 -11.066 -10.352 2.574 1.00 0.00 C ATOM 839 CG PRO A 60 -9.707 -10.869 2.890 1.00 0.00 C ATOM 840 CD PRO A 60 -8.779 -10.240 1.886 1.00 0.00 C ATOM 0 HA PRO A 60 -11.542 -8.631 1.274 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.702 -10.345 3.459 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.562 -10.975 1.830 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.417 -10.607 3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.678 -11.956 2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.792 -10.059 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.639 -10.879 1.014 1.00 0.00 H new ATOM 848 N TYR A 61 -10.047 -7.816 4.067 1.00 0.00 N ATOM 849 CA TYR A 61 -10.111 -6.870 5.175 1.00 0.00 C ATOM 850 C TYR A 61 -8.742 -6.244 5.437 1.00 0.00 C ATOM 851 O TYR A 61 -7.710 -6.861 5.168 1.00 0.00 O ATOM 852 CB TYR A 61 -10.619 -7.564 6.442 1.00 0.00 C ATOM 853 CG TYR A 61 -11.101 -6.603 7.508 1.00 0.00 C ATOM 854 CD1 TYR A 61 -12.345 -5.994 7.406 1.00 0.00 C ATOM 855 CD2 TYR A 61 -10.312 -6.306 8.610 1.00 0.00 C ATOM 856 CE1 TYR A 61 -12.790 -5.116 8.374 1.00 0.00 C ATOM 857 CE2 TYR A 61 -10.749 -5.426 9.584 1.00 0.00 C ATOM 858 CZ TYR A 61 -11.989 -4.835 9.461 1.00 0.00 C ATOM 859 OH TYR A 61 -12.429 -3.960 10.427 1.00 0.00 O ATOM 0 H TYR A 61 -9.204 -8.390 4.052 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.807 -6.077 4.901 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.434 -8.237 6.176 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -9.820 -8.180 6.854 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -12.974 -6.211 6.556 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.341 -6.769 8.709 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -13.761 -4.652 8.281 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -10.123 -5.203 10.435 1.00 0.00 H new ATOM 0 HH TYR A 61 -11.746 -3.873 11.125 1.00 0.00 H new ATOM 869 N ILE A 62 -8.741 -5.017 5.958 1.00 0.00 N ATOM 870 CA ILE A 62 -7.499 -4.306 6.254 1.00 0.00 C ATOM 871 C ILE A 62 -7.175 -4.357 7.748 1.00 0.00 C ATOM 872 O ILE A 62 -7.792 -3.653 8.547 1.00 0.00 O ATOM 873 CB ILE A 62 -7.567 -2.830 5.799 1.00 0.00 C ATOM 874 CG1 ILE A 62 -8.045 -2.735 4.347 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.208 -2.160 5.959 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.233 -1.313 3.860 1.00 0.00 C ATOM 0 H ILE A 62 -9.588 -4.495 6.184 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.709 -4.810 5.698 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.286 -2.308 6.431 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.324 -3.238 3.703 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.989 -3.271 4.249 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.274 -1.122 5.634 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.906 -2.194 7.006 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.470 -2.684 5.352 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.572 -1.325 2.824 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.976 -0.811 4.480 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.286 -0.778 3.925 1.00 0.00 H new ATOM 888 N PRO A 63 -6.198 -5.200 8.145 1.00 0.00 N ATOM 889 CA PRO A 63 -5.790 -5.345 9.552 1.00 0.00 C ATOM 890 C PRO A 63 -5.333 -4.022 10.170 1.00 0.00 C ATOM 891 O PRO A 63 -4.820 -3.147 9.471 1.00 0.00 O ATOM 892 CB PRO A 63 -4.623 -6.338 9.490 1.00 0.00 C ATOM 893 CG PRO A 63 -4.806 -7.068 8.204 1.00 0.00 C ATOM 894 CD PRO A 63 -5.420 -6.081 7.255 1.00 0.00 C ATOM 0 HA PRO A 63 -6.617 -5.679 10.178 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.663 -5.822 9.518 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.641 -7.022 10.338 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.852 -7.434 7.824 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -5.451 -7.936 8.336 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.661 -5.527 6.703 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.055 -6.572 6.518 1.00 0.00 H new ATOM 902 N GLU A 64 -5.516 -3.890 11.485 1.00 0.00 N ATOM 903 CA GLU A 64 -5.125 -2.679 12.205 1.00 0.00 C ATOM 904 C GLU A 64 -3.800 -2.874 12.951 1.00 0.00 C ATOM 905 O GLU A 64 -3.569 -2.258 13.994 1.00 0.00 O ATOM 906 CB GLU A 64 -6.228 -2.273 13.189 1.00 0.00 C ATOM 907 CG GLU A 64 -7.095 -1.124 12.697 1.00 0.00 C ATOM 908 CD GLU A 64 -8.516 -1.555 12.387 1.00 0.00 C ATOM 909 OE1 GLU A 64 -8.770 -1.977 11.241 1.00 0.00 O ATOM 910 OE2 GLU A 64 -9.372 -1.472 13.293 1.00 0.00 O ATOM 0 H GLU A 64 -5.934 -4.610 12.074 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.984 -1.884 11.473 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.863 -3.137 13.386 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.771 -1.991 14.137 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.114 -0.339 13.453 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.647 -0.693 11.802 1.00 0.00 H new ATOM 917 N GLY A 65 -2.932 -3.728 12.407 1.00 0.00 N ATOM 918 CA GLY A 65 -1.646 -3.978 13.034 1.00 0.00 C ATOM 919 C GLY A 65 -0.518 -4.059 12.024 1.00 0.00 C ATOM 920 O GLY A 65 -0.375 -3.175 11.177 1.00 0.00 O ATOM 0 H GLY A 65 -3.098 -4.249 11.546 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.433 -3.184 13.750 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.694 -4.910 13.597 1.00 0.00 H new ATOM 924 N GLN A 66 0.279 -5.121 12.107 1.00 0.00 N ATOM 925 CA GLN A 66 1.397 -5.315 11.186 1.00 0.00 C ATOM 926 C GLN A 66 0.951 -6.094 9.951 1.00 0.00 C ATOM 927 O GLN A 66 0.036 -6.915 10.018 1.00 0.00 O ATOM 928 CB GLN A 66 2.545 -6.057 11.876 1.00 0.00 C ATOM 929 CG GLN A 66 3.023 -5.404 13.167 1.00 0.00 C ATOM 930 CD GLN A 66 4.522 -5.543 13.375 1.00 0.00 C ATOM 931 OE1 GLN A 66 5.189 -4.596 13.793 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.061 -6.724 13.087 1.00 0.00 N ATOM 0 H GLN A 66 0.172 -5.860 12.802 1.00 0.00 H new ATOM 0 HA GLN A 66 1.748 -4.331 10.876 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.225 -7.076 12.094 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.385 -6.127 11.185 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.759 -4.347 13.154 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.500 -5.853 14.012 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.473 -7.483 12.743 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.063 -6.871 13.210 1.00 0.00 H new ATOM 941 N TRP A 67 1.608 -5.831 8.825 1.00 0.00 N ATOM 942 CA TRP A 67 1.288 -6.509 7.575 1.00 0.00 C ATOM 943 C TRP A 67 2.496 -7.282 7.055 1.00 0.00 C ATOM 944 O TRP A 67 3.477 -6.686 6.606 1.00 0.00 O ATOM 945 CB TRP A 67 0.814 -5.501 6.521 1.00 0.00 C ATOM 946 CG TRP A 67 0.227 -6.148 5.301 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.673 -7.176 5.272 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.497 -5.813 3.934 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.976 -7.501 3.973 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.273 -6.677 3.132 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.313 -4.866 3.311 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.248 -6.620 1.740 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.336 -4.811 1.931 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.560 -5.683 1.159 1.00 0.00 C ATOM 0 H TRP A 67 2.366 -5.152 8.754 1.00 0.00 H new ATOM 0 HA TRP A 67 0.482 -7.216 7.771 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.070 -4.842 6.968 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.655 -4.875 6.223 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.086 -7.662 6.144 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.620 -8.236 3.681 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.915 -4.189 3.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.845 -7.292 1.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.964 -4.083 1.439 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.600 -5.614 0.082 1.00 0.00 H new ATOM 965 N LEU A 68 2.412 -8.609 7.115 1.00 0.00 N ATOM 966 CA LEU A 68 3.492 -9.472 6.646 1.00 0.00 C ATOM 967 C LEU A 68 3.041 -10.250 5.414 1.00 0.00 C ATOM 968 O LEU A 68 2.195 -11.140 5.514 1.00 0.00 O ATOM 969 CB LEU A 68 3.932 -10.462 7.738 1.00 0.00 C ATOM 970 CG LEU A 68 4.723 -9.873 8.918 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.164 -9.602 8.516 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.065 -8.605 9.447 1.00 0.00 C ATOM 0 H LEU A 68 1.605 -9.111 7.485 1.00 0.00 H new ATOM 0 HA LEU A 68 4.340 -8.836 6.393 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.042 -10.951 8.134 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.541 -11.236 7.272 1.00 0.00 H new ATOM 0 HG LEU A 68 4.721 -10.610 9.721 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.706 -9.186 9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.636 -10.534 8.205 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.184 -8.892 7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.648 -8.213 10.280 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.021 -7.860 8.653 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.055 -8.834 9.787 1.00 0.00 H new ATOM 984 N CYS A 69 3.610 -9.917 4.258 1.00 0.00 N ATOM 985 CA CYS A 69 3.267 -10.597 3.013 1.00 0.00 C ATOM 986 C CYS A 69 3.593 -12.088 3.114 1.00 0.00 C ATOM 987 O CYS A 69 4.341 -12.514 3.995 1.00 0.00 O ATOM 988 CB CYS A 69 4.002 -9.959 1.826 1.00 0.00 C ATOM 989 SG CYS A 69 5.819 -10.108 1.882 1.00 0.00 S ATOM 0 H CYS A 69 4.310 -9.181 4.158 1.00 0.00 H new ATOM 0 HA CYS A 69 2.196 -10.489 2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.642 -10.418 0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.739 -8.902 1.780 1.00 0.00 H new ATOM 0 HG CYS A 69 6.206 -10.243 3.116 1.00 0.00 H new ATOM 994 N ARG A 70 3.001 -12.877 2.224 1.00 0.00 N ATOM 995 CA ARG A 70 3.195 -14.331 2.218 1.00 0.00 C ATOM 996 C ARG A 70 4.667 -14.749 2.282 1.00 0.00 C ATOM 997 O ARG A 70 4.975 -15.841 2.758 1.00 0.00 O ATOM 998 CB ARG A 70 2.559 -14.940 0.969 1.00 0.00 C ATOM 999 CG ARG A 70 1.043 -14.838 0.938 1.00 0.00 C ATOM 1000 CD ARG A 70 0.509 -14.961 -0.480 1.00 0.00 C ATOM 1001 NE ARG A 70 -0.886 -15.398 -0.509 1.00 0.00 N ATOM 1002 CZ ARG A 70 -1.274 -16.670 -0.387 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -0.376 -17.637 -0.208 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -2.564 -16.976 -0.437 1.00 0.00 N ATOM 0 H ARG A 70 2.378 -12.536 1.492 1.00 0.00 H new ATOM 0 HA ARG A 70 2.712 -14.705 3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.965 -14.444 0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.844 -15.990 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.611 -15.622 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.732 -13.884 1.364 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.597 -13.999 -0.984 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.122 -15.670 -1.037 1.00 0.00 H new ATOM 0 HE ARG A 70 -1.608 -14.687 -0.630 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.617 -17.409 -0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -0.681 -18.606 -0.116 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.258 -16.240 -0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -2.862 -17.947 -0.344 1.00 0.00 H new ATOM 1018 N HIS A 71 5.577 -13.900 1.803 1.00 0.00 N ATOM 1019 CA HIS A 71 6.996 -14.237 1.808 1.00 0.00 C ATOM 1020 C HIS A 71 7.578 -14.153 3.208 1.00 0.00 C ATOM 1021 O HIS A 71 8.293 -15.053 3.646 1.00 0.00 O ATOM 1022 CB HIS A 71 7.768 -13.311 0.864 1.00 0.00 C ATOM 1023 CG HIS A 71 7.340 -13.426 -0.568 1.00 0.00 C ATOM 1024 ND1 HIS A 71 7.534 -14.567 -1.319 1.00 0.00 N ATOM 1025 CD2 HIS A 71 6.718 -12.542 -1.383 1.00 0.00 C ATOM 1026 CE1 HIS A 71 7.049 -14.379 -2.534 1.00 0.00 C ATOM 1027 NE2 HIS A 71 6.548 -13.159 -2.598 1.00 0.00 N ATOM 0 H HIS A 71 5.358 -12.984 1.411 1.00 0.00 H new ATOM 0 HA HIS A 71 7.095 -15.265 1.460 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.638 -12.280 1.192 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.832 -13.536 0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 71 6.412 -11.539 -1.126 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.061 -15.100 -3.338 1.00 0.00 H new ATOM 0 HE2 HIS A 71 6.106 -12.742 -3.417 1.00 0.00 H new ATOM 1036 N CYS A 72 7.275 -13.067 3.903 1.00 0.00 N ATOM 1037 CA CYS A 72 7.781 -12.868 5.247 1.00 0.00 C ATOM 1038 C CYS A 72 6.945 -13.608 6.285 1.00 0.00 C ATOM 1039 O CYS A 72 7.495 -14.276 7.161 1.00 0.00 O ATOM 1040 CB CYS A 72 7.849 -11.387 5.563 1.00 0.00 C ATOM 1041 SG CYS A 72 6.262 -10.513 5.462 1.00 0.00 S ATOM 0 H CYS A 72 6.682 -12.313 3.557 1.00 0.00 H new ATOM 0 HA CYS A 72 8.787 -13.286 5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.253 -11.263 6.568 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.552 -10.915 4.876 1.00 0.00 H new ATOM 0 HG CYS A 72 5.389 -11.267 4.862 1.00 0.00 H new