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 3:sc= 2.18 USER MOD Set 1.2: A 48 CYS SG : rot -11:sc= -0.675 USER MOD Set 1.3: A 69 CYS SG : rot -27:sc= 0.581 USER MOD Set 1.4: A 72 CYS SG : rot -143:sc= -6 USER MOD Set 2.1: A 6 THR OG1 : rot 27:sc= 0.821 USER MOD Set 2.2: A 28 CYS SG : rot 40:sc= 0.704 USER MOD Set 2.3: A 31 CYS SG : rot -53:sc= 0.278 USER MOD Set 2.4: A 40 ASN : amide:sc= -0.202 X(o=-2.7,f=-2.6) USER MOD Set 2.5: A 53 HIS : no HE2:sc= -1.25 X(o=-2.7,f=-3.2) USER MOD Set 2.6: A 56 CYS SG : rot -173:sc= -3.04 USER MOD Set 3.1: A 5 GLN : amide:sc= 0.867 K(o=1.3,f=-0.51) USER MOD Set 3.2: A 39 SER OG : rot -90:sc= 0.458 USER MOD Single : A 1 ALA N :NH3+ 166:sc= 0.693 (180deg=0.495) 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 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= 0.263 K(o=0.26,f=-5.4!) USER MOD Single : A 54 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.014) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.279 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.359 X(o=-0.36,f=-0.011) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.951 -2.761 9.008 1.00 0.00 N ATOM 2 CA ALA A 1 -1.285 -2.588 7.689 1.00 0.00 C ATOM 3 C ALA A 1 -1.321 -1.130 7.240 1.00 0.00 C ATOM 4 O ALA A 1 -2.394 -0.560 7.040 1.00 0.00 O ATOM 5 CB ALA A 1 -1.941 -3.478 6.639 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.124 -3.772 9.180 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.339 -2.382 9.758 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.857 -2.250 9.009 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.242 -2.884 7.800 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.441 -3.339 5.680 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.858 -4.521 6.943 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.993 -3.211 6.542 1.00 0.00 H new ATOM 13 N ARG A 2 -0.138 -0.533 7.084 1.00 0.00 N ATOM 14 CA ARG A 2 -0.031 0.860 6.659 1.00 0.00 C ATOM 15 C ARG A 2 -0.611 1.049 5.259 1.00 0.00 C ATOM 16 O ARG A 2 -0.074 0.526 4.278 1.00 0.00 O ATOM 17 CB ARG A 2 1.428 1.315 6.688 1.00 0.00 C ATOM 18 CG ARG A 2 1.808 2.060 7.962 1.00 0.00 C ATOM 19 CD ARG A 2 3.315 2.228 8.091 1.00 0.00 C ATOM 20 NE ARG A 2 4.040 1.008 7.733 1.00 0.00 N ATOM 21 CZ ARG A 2 4.565 0.772 6.526 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.450 1.668 5.546 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.202 -0.369 6.296 1.00 0.00 N ATOM 0 H ARG A 2 0.758 -0.994 7.246 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.606 1.471 7.355 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.074 0.444 6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.616 1.960 5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.331 3.040 7.966 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.427 1.517 8.827 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.644 3.046 7.449 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.561 2.508 9.115 1.00 0.00 H new ATOM 0 HE ARG A 2 4.152 0.292 8.450 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.957 2.545 5.712 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.855 1.476 4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.290 -1.063 7.039 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.604 -0.552 5.377 1.00 0.00 H new ATOM 37 N THR A 3 -1.710 1.798 5.177 1.00 0.00 N ATOM 38 CA THR A 3 -2.371 2.059 3.901 1.00 0.00 C ATOM 39 C THR A 3 -2.257 3.532 3.516 1.00 0.00 C ATOM 40 O THR A 3 -2.515 4.418 4.335 1.00 0.00 O ATOM 41 CB THR A 3 -3.853 1.660 3.965 1.00 0.00 C ATOM 42 OG1 THR A 3 -4.058 0.555 4.836 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.428 1.293 2.615 1.00 0.00 C ATOM 0 H THR A 3 -2.161 2.235 5.981 1.00 0.00 H new ATOM 0 HA THR A 3 -1.871 1.457 3.143 1.00 0.00 H new ATOM 0 HB THR A 3 -4.366 2.546 4.340 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.011 0.327 4.856 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.477 1.021 2.728 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.345 2.145 1.940 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.877 0.448 2.202 1.00 0.00 H new ATOM 51 N LYS A 4 -1.883 3.787 2.262 1.00 0.00 N ATOM 52 CA LYS A 4 -1.751 5.152 1.762 1.00 0.00 C ATOM 53 C LYS A 4 -2.858 5.457 0.758 1.00 0.00 C ATOM 54 O LYS A 4 -3.099 4.679 -0.167 1.00 0.00 O ATOM 55 CB LYS A 4 -0.377 5.361 1.115 1.00 0.00 C ATOM 56 CG LYS A 4 0.574 6.195 1.962 1.00 0.00 C ATOM 57 CD LYS A 4 1.419 7.129 1.105 1.00 0.00 C ATOM 58 CE LYS A 4 2.459 7.861 1.940 1.00 0.00 C ATOM 59 NZ LYS A 4 3.165 8.921 1.164 1.00 0.00 N ATOM 0 H LYS A 4 -1.666 3.065 1.575 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.843 5.837 2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.077 4.389 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.510 5.846 0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.002 6.780 2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.227 5.535 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.916 6.556 0.322 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.773 7.853 0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.975 8.310 2.807 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.188 7.144 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.863 9.391 1.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.650 8.491 0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.475 9.621 0.825 1.00 0.00 H new ATOM 73 N GLN A 5 -3.533 6.590 0.948 1.00 0.00 N ATOM 74 CA GLN A 5 -4.623 6.990 0.065 1.00 0.00 C ATOM 75 C GLN A 5 -4.209 8.172 -0.807 1.00 0.00 C ATOM 76 O GLN A 5 -3.820 9.227 -0.299 1.00 0.00 O ATOM 77 CB GLN A 5 -5.864 7.352 0.887 1.00 0.00 C ATOM 78 CG GLN A 5 -7.138 7.456 0.059 1.00 0.00 C ATOM 79 CD GLN A 5 -8.201 8.318 0.715 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.280 8.408 1.941 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.033 8.957 -0.103 1.00 0.00 N ATOM 0 H GLN A 5 -3.343 7.246 1.706 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.861 6.149 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.006 6.601 1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.690 8.303 1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.896 7.869 -0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.540 6.456 -0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.933 8.856 -1.113 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.771 9.548 0.280 1.00 0.00 H new ATOM 90 N THR A 6 -4.293 7.984 -2.123 1.00 0.00 N ATOM 91 CA THR A 6 -3.928 9.027 -3.073 1.00 0.00 C ATOM 92 C THR A 6 -5.134 9.428 -3.923 1.00 0.00 C ATOM 93 O THR A 6 -5.667 8.615 -4.680 1.00 0.00 O ATOM 94 CB THR A 6 -2.776 8.547 -3.966 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.199 7.494 -4.817 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.580 8.049 -3.180 1.00 0.00 C ATOM 0 H THR A 6 -4.612 7.116 -2.554 1.00 0.00 H new ATOM 0 HA THR A 6 -3.598 9.904 -2.517 1.00 0.00 H new ATOM 0 HB THR A 6 -2.477 9.422 -4.543 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.162 7.574 -4.982 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.801 7.724 -3.870 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.197 8.853 -2.552 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.881 7.211 -2.552 1.00 0.00 H new ATOM 355 N ALA A 26 4.353 4.791 -1.850 1.00 0.00 N ATOM 356 CA ALA A 26 4.721 3.457 -2.330 1.00 0.00 C ATOM 357 C ALA A 26 4.322 3.266 -3.794 1.00 0.00 C ATOM 358 O ALA A 26 3.540 4.048 -4.341 1.00 0.00 O ATOM 359 CB ALA A 26 4.075 2.387 -1.460 1.00 0.00 C ATOM 0 HA ALA A 26 5.805 3.361 -2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.357 1.400 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.415 2.501 -0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.991 2.493 -1.498 1.00 0.00 H new ATOM 365 N VAL A 27 4.865 2.225 -4.426 1.00 0.00 N ATOM 366 CA VAL A 27 4.567 1.934 -5.828 1.00 0.00 C ATOM 367 C VAL A 27 3.977 0.533 -5.995 1.00 0.00 C ATOM 368 O VAL A 27 4.645 -0.470 -5.737 1.00 0.00 O ATOM 369 CB VAL A 27 5.826 2.073 -6.715 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.301 3.520 -6.747 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.941 1.152 -6.235 1.00 0.00 C ATOM 0 H VAL A 27 5.513 1.570 -3.989 1.00 0.00 H new ATOM 0 HA VAL A 27 3.828 2.667 -6.150 1.00 0.00 H new ATOM 0 HB VAL A 27 5.558 1.774 -7.728 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.188 3.598 -7.376 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.512 4.153 -7.152 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.544 3.846 -5.736 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.813 1.271 -6.878 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.208 1.408 -5.210 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.600 0.117 -6.274 1.00 0.00 H new ATOM 381 N CYS A 28 2.715 0.475 -6.421 1.00 0.00 N ATOM 382 CA CYS A 28 2.022 -0.794 -6.616 1.00 0.00 C ATOM 383 C CYS A 28 2.702 -1.654 -7.682 1.00 0.00 C ATOM 384 O CYS A 28 3.315 -1.138 -8.620 1.00 0.00 O ATOM 385 CB CYS A 28 0.562 -0.541 -6.993 1.00 0.00 C ATOM 386 SG CYS A 28 -0.360 -2.048 -7.436 1.00 0.00 S ATOM 0 H CYS A 28 2.152 1.297 -6.638 1.00 0.00 H new ATOM 0 HA CYS A 28 2.063 -1.343 -5.675 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.061 -0.053 -6.157 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.529 0.153 -7.833 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.019 -3.016 -6.638 1.00 0.00 H new ATOM 391 N SER A 29 2.588 -2.974 -7.525 1.00 0.00 N ATOM 392 CA SER A 29 3.184 -3.928 -8.459 1.00 0.00 C ATOM 393 C SER A 29 2.143 -4.501 -9.423 1.00 0.00 C ATOM 394 O SER A 29 2.458 -4.785 -10.580 1.00 0.00 O ATOM 395 CB SER A 29 3.858 -5.068 -7.692 1.00 0.00 C ATOM 396 OG SER A 29 5.215 -4.765 -7.411 1.00 0.00 O ATOM 0 H SER A 29 2.083 -3.409 -6.752 1.00 0.00 H new ATOM 0 HA SER A 29 3.929 -3.391 -9.046 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.323 -5.249 -6.760 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.801 -5.986 -8.276 1.00 0.00 H new ATOM 0 HG SER A 29 5.621 -5.509 -6.919 1.00 0.00 H new ATOM 402 N ILE A 30 0.904 -4.673 -8.948 1.00 0.00 N ATOM 403 CA ILE A 30 -0.166 -5.213 -9.784 1.00 0.00 C ATOM 404 C ILE A 30 -0.555 -4.231 -10.893 1.00 0.00 C ATOM 405 O ILE A 30 -1.037 -4.640 -11.950 1.00 0.00 O ATOM 406 CB ILE A 30 -1.422 -5.558 -8.941 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.187 -6.836 -8.129 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.651 -5.714 -9.834 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.933 -6.585 -6.657 1.00 0.00 C ATOM 0 H ILE A 30 0.622 -4.447 -7.994 1.00 0.00 H new ATOM 0 HA ILE A 30 0.218 -6.127 -10.238 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.604 -4.734 -8.251 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.055 -7.487 -8.233 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.336 -7.371 -8.549 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.519 -5.956 -9.220 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.833 -4.782 -10.368 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.480 -6.516 -10.552 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.776 -7.536 -6.148 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.047 -5.961 -6.542 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.793 -6.078 -6.221 1.00 0.00 H new ATOM 421 N CYS A 31 -0.357 -2.935 -10.641 1.00 0.00 N ATOM 422 CA CYS A 31 -0.705 -1.904 -11.610 1.00 0.00 C ATOM 423 C CYS A 31 0.279 -0.735 -11.561 1.00 0.00 C ATOM 424 O CYS A 31 0.967 -0.533 -10.556 1.00 0.00 O ATOM 425 CB CYS A 31 -2.131 -1.416 -11.337 1.00 0.00 C ATOM 426 SG CYS A 31 -2.247 -0.118 -10.062 1.00 0.00 S ATOM 0 H CYS A 31 0.043 -2.579 -9.773 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.650 -2.333 -12.610 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.557 -1.036 -12.266 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.741 -2.266 -11.031 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.652 -0.520 -8.978 1.00 0.00 H new ATOM 431 N MET A 32 0.337 0.034 -12.651 1.00 0.00 N ATOM 432 CA MET A 32 1.231 1.191 -12.736 1.00 0.00 C ATOM 433 C MET A 32 0.425 2.493 -12.768 1.00 0.00 C ATOM 434 O MET A 32 0.784 3.437 -13.476 1.00 0.00 O ATOM 435 CB MET A 32 2.117 1.096 -13.989 1.00 0.00 C ATOM 436 CG MET A 32 3.055 -0.102 -13.997 1.00 0.00 C ATOM 437 SD MET A 32 2.955 -1.052 -15.529 1.00 0.00 S ATOM 438 CE MET A 32 4.686 -1.171 -15.980 1.00 0.00 C ATOM 0 H MET A 32 -0.225 -0.124 -13.487 1.00 0.00 H new ATOM 0 HA MET A 32 1.868 1.193 -11.852 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.477 1.049 -14.870 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.709 2.008 -14.073 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.079 0.242 -13.854 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.816 -0.751 -13.155 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.782 -1.733 -16.909 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.096 -0.170 -16.117 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.234 -1.682 -15.188 1.00 0.00 H new ATOM 524 N SER A 39 -9.505 7.852 -6.289 1.00 0.00 N ATOM 525 CA SER A 39 -8.637 7.627 -5.132 1.00 0.00 C ATOM 526 C SER A 39 -8.440 6.131 -4.869 1.00 0.00 C ATOM 527 O SER A 39 -9.394 5.352 -4.933 1.00 0.00 O ATOM 528 CB SER A 39 -9.221 8.308 -3.888 1.00 0.00 C ATOM 529 OG SER A 39 -8.445 8.029 -2.734 1.00 0.00 O ATOM 0 HA SER A 39 -7.663 8.064 -5.354 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.264 9.385 -4.048 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.245 7.967 -3.731 1.00 0.00 H new ATOM 0 HG SER A 39 -8.784 7.218 -2.300 1.00 0.00 H new ATOM 535 N ASN A 40 -7.196 5.743 -4.578 1.00 0.00 N ATOM 536 CA ASN A 40 -6.861 4.339 -4.312 1.00 0.00 C ATOM 537 C ASN A 40 -6.201 4.171 -2.942 1.00 0.00 C ATOM 538 O ASN A 40 -5.911 5.155 -2.258 1.00 0.00 O ATOM 539 CB ASN A 40 -5.928 3.802 -5.407 1.00 0.00 C ATOM 540 CG ASN A 40 -4.760 4.731 -5.685 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.755 5.455 -6.681 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.764 4.723 -4.805 1.00 0.00 N ATOM 0 H ASN A 40 -6.402 6.381 -4.520 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.790 3.769 -4.313 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.548 2.825 -5.108 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.497 3.655 -6.325 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.957 5.332 -4.942 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.806 4.108 -3.992 1.00 0.00 H new ATOM 549 N VAL A 41 -5.957 2.916 -2.549 1.00 0.00 N ATOM 550 CA VAL A 41 -5.322 2.618 -1.264 1.00 0.00 C ATOM 551 C VAL A 41 -4.182 1.609 -1.427 1.00 0.00 C ATOM 552 O VAL A 41 -4.421 0.413 -1.608 1.00 0.00 O ATOM 553 CB VAL A 41 -6.335 2.074 -0.228 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.285 3.173 0.224 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.108 0.887 -0.786 1.00 0.00 C ATOM 0 H VAL A 41 -6.190 2.092 -3.103 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.920 3.562 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.774 1.728 0.640 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.989 2.769 0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.715 3.982 0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.833 3.557 -0.636 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.812 0.526 -0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.654 1.195 -1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.412 0.089 -1.044 1.00 0.00 H new ATOM 565 N ILE A 42 -2.944 2.098 -1.353 1.00 0.00 N ATOM 566 CA ILE A 42 -1.770 1.238 -1.484 1.00 0.00 C ATOM 567 C ILE A 42 -1.379 0.651 -0.126 1.00 0.00 C ATOM 568 O ILE A 42 -1.613 1.268 0.914 1.00 0.00 O ATOM 569 CB ILE A 42 -0.568 2.002 -2.095 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.488 1.021 -2.618 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.045 2.960 -1.082 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.835 1.231 -4.075 1.00 0.00 C ATOM 0 H ILE A 42 -2.729 3.084 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.035 0.426 -2.162 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.937 2.591 -2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.393 1.120 -2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.125 0.002 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.886 3.482 -1.538 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.705 3.685 -0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.393 2.399 -0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.588 0.503 -4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.060 1.103 -4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.228 2.238 -4.214 1.00 0.00 H new ATOM 584 N LEU A 43 -0.791 -0.545 -0.140 1.00 0.00 N ATOM 585 CA LEU A 43 -0.383 -1.212 1.092 1.00 0.00 C ATOM 586 C LEU A 43 1.101 -1.542 1.072 1.00 0.00 C ATOM 587 O LEU A 43 1.602 -2.111 0.104 1.00 0.00 O ATOM 588 CB LEU A 43 -1.194 -2.491 1.298 1.00 0.00 C ATOM 589 CG LEU A 43 -2.699 -2.281 1.442 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.435 -3.607 1.348 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.014 -1.587 2.757 1.00 0.00 C ATOM 0 H LEU A 43 -0.588 -1.070 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.573 -0.529 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.014 -3.158 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.826 -2.998 2.190 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.038 -1.643 0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.506 -3.437 1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.234 -4.067 0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.093 -4.270 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.091 -1.445 2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.661 -2.200 3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.516 -0.618 2.785 1.00 0.00 H new ATOM 603 N PHE A 44 1.791 -1.190 2.151 1.00 0.00 N ATOM 604 CA PHE A 44 3.222 -1.452 2.269 1.00 0.00 C ATOM 605 C PHE A 44 3.494 -2.441 3.396 1.00 0.00 C ATOM 606 O PHE A 44 2.958 -2.290 4.497 1.00 0.00 O ATOM 607 CB PHE A 44 3.972 -0.142 2.529 1.00 0.00 C ATOM 608 CG PHE A 44 5.234 0.005 1.728 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.243 -0.267 0.371 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.410 0.417 2.334 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.403 -0.131 -0.368 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.572 0.556 1.600 1.00 0.00 C ATOM 613 CZ PHE A 44 7.569 0.281 0.247 1.00 0.00 C ATOM 0 H PHE A 44 1.382 -0.721 2.959 1.00 0.00 H new ATOM 0 HA PHE A 44 3.574 -1.887 1.334 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.311 0.695 2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.217 -0.079 3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.334 -0.589 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.418 0.632 3.392 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.398 -0.347 -1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.482 0.879 2.084 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.476 0.388 -0.329 1.00 0.00 H new ATOM 623 N CYS A 45 4.321 -3.455 3.129 1.00 0.00 N ATOM 624 CA CYS A 45 4.632 -4.450 4.155 1.00 0.00 C ATOM 625 C CYS A 45 5.372 -3.811 5.331 1.00 0.00 C ATOM 626 O CYS A 45 6.114 -2.843 5.157 1.00 0.00 O ATOM 627 CB CYS A 45 5.449 -5.608 3.580 1.00 0.00 C ATOM 628 SG CYS A 45 5.381 -7.103 4.616 1.00 0.00 S ATOM 0 H CYS A 45 4.778 -3.607 2.230 1.00 0.00 H new ATOM 0 HA CYS A 45 3.685 -4.851 4.518 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.081 -5.846 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.487 -5.295 3.470 1.00 0.00 H new ATOM 0 HG CYS A 45 4.580 -6.899 5.620 1.00 0.00 H new ATOM 633 N ASP A 46 5.153 -4.354 6.530 1.00 0.00 N ATOM 634 CA ASP A 46 5.783 -3.829 7.742 1.00 0.00 C ATOM 635 C ASP A 46 7.223 -4.325 7.916 1.00 0.00 C ATOM 636 O ASP A 46 7.989 -3.745 8.687 1.00 0.00 O ATOM 637 CB ASP A 46 4.944 -4.188 8.972 1.00 0.00 C ATOM 638 CG ASP A 46 4.118 -3.016 9.481 1.00 0.00 C ATOM 639 OD1 ASP A 46 3.750 -2.139 8.667 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.835 -2.978 10.696 1.00 0.00 O ATOM 0 H ASP A 46 4.544 -5.157 6.687 1.00 0.00 H new ATOM 0 HA ASP A 46 5.829 -2.745 7.637 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.279 -5.016 8.724 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.603 -4.536 9.768 1.00 0.00 H new ATOM 645 N MET A 47 7.602 -5.376 7.184 1.00 0.00 N ATOM 646 CA MET A 47 8.958 -5.907 7.256 1.00 0.00 C ATOM 647 C MET A 47 9.518 -6.078 5.846 1.00 0.00 C ATOM 648 O MET A 47 10.538 -6.743 5.644 1.00 0.00 O ATOM 649 CB MET A 47 8.966 -7.247 8.000 1.00 0.00 C ATOM 650 CG MET A 47 10.345 -7.668 8.485 1.00 0.00 C ATOM 651 SD MET A 47 10.285 -9.088 9.595 1.00 0.00 S ATOM 652 CE MET A 47 10.605 -8.307 11.177 1.00 0.00 C ATOM 0 H MET A 47 6.988 -5.872 6.538 1.00 0.00 H new ATOM 0 HA MET A 47 9.587 -5.206 7.805 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.294 -7.182 8.856 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.570 -8.020 7.342 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.970 -7.909 7.626 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.817 -6.830 8.998 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.599 -9.062 11.963 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.579 -7.818 11.151 1.00 0.00 H new ATOM 0 HE3 MET A 47 9.832 -7.566 11.380 1.00 0.00 H new ATOM 662 N CYS A 48 8.826 -5.485 4.867 1.00 0.00 N ATOM 663 CA CYS A 48 9.220 -5.586 3.479 1.00 0.00 C ATOM 664 C CYS A 48 8.813 -4.336 2.694 1.00 0.00 C ATOM 665 O CYS A 48 8.335 -3.354 3.266 1.00 0.00 O ATOM 666 CB CYS A 48 8.554 -6.815 2.866 1.00 0.00 C ATOM 667 SG CYS A 48 8.788 -8.356 3.805 1.00 0.00 S ATOM 0 H CYS A 48 7.986 -4.929 5.024 1.00 0.00 H new ATOM 0 HA CYS A 48 10.305 -5.676 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.485 -6.623 2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.943 -6.957 1.858 1.00 0.00 H new ATOM 0 HG CYS A 48 9.683 -8.169 4.729 1.00 0.00 H new ATOM 672 N ASN A 49 8.998 -4.396 1.376 1.00 0.00 N ATOM 673 CA ASN A 49 8.648 -3.297 0.483 1.00 0.00 C ATOM 674 C ASN A 49 7.452 -3.662 -0.407 1.00 0.00 C ATOM 675 O ASN A 49 7.174 -2.965 -1.386 1.00 0.00 O ATOM 676 CB ASN A 49 9.853 -2.912 -0.383 1.00 0.00 C ATOM 677 CG ASN A 49 10.350 -4.056 -1.259 1.00 0.00 C ATOM 678 OD1 ASN A 49 10.130 -5.232 -0.956 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.027 -3.719 -2.351 1.00 0.00 N ATOM 0 H ASN A 49 9.394 -5.207 0.900 1.00 0.00 H new ATOM 0 HA ASN A 49 8.363 -2.443 1.098 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.582 -2.068 -1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.665 -2.578 0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 49 11.385 -4.444 -2.973 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.189 -2.735 -2.568 1.00 0.00 H new ATOM 686 N LEU A 50 6.752 -4.755 -0.072 1.00 0.00 N ATOM 687 CA LEU A 50 5.598 -5.197 -0.855 1.00 0.00 C ATOM 688 C LEU A 50 4.538 -4.104 -0.911 1.00 0.00 C ATOM 689 O LEU A 50 3.732 -3.956 0.008 1.00 0.00 O ATOM 690 CB LEU A 50 5.002 -6.484 -0.270 1.00 0.00 C ATOM 691 CG LEU A 50 3.748 -6.999 -0.985 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.122 -7.747 -2.256 1.00 0.00 C ATOM 693 CD2 LEU A 50 2.935 -7.890 -0.058 1.00 0.00 C ATOM 0 H LEU A 50 6.966 -5.344 0.733 1.00 0.00 H new ATOM 0 HA LEU A 50 5.939 -5.405 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.763 -7.264 -0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.759 -6.311 0.778 1.00 0.00 H new ATOM 0 HG LEU A 50 3.135 -6.141 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.217 -8.104 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.660 -7.078 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.757 -8.596 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.048 -8.247 -0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.541 -8.742 0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.633 -7.321 0.821 1.00 0.00 H new ATOM 705 N ALA A 51 4.557 -3.334 -1.997 1.00 0.00 N ATOM 706 CA ALA A 51 3.607 -2.250 -2.181 1.00 0.00 C ATOM 707 C ALA A 51 2.533 -2.637 -3.189 1.00 0.00 C ATOM 708 O ALA A 51 2.787 -2.655 -4.392 1.00 0.00 O ATOM 709 CB ALA A 51 4.324 -0.986 -2.640 1.00 0.00 C ATOM 0 H ALA A 51 5.223 -3.445 -2.762 1.00 0.00 H new ATOM 0 HA ALA A 51 3.127 -2.054 -1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.598 -0.184 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.057 -0.691 -1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.830 -1.178 -3.586 1.00 0.00 H new ATOM 715 N VAL A 52 1.338 -2.957 -2.695 1.00 0.00 N ATOM 716 CA VAL A 52 0.230 -3.343 -3.567 1.00 0.00 C ATOM 717 C VAL A 52 -1.104 -2.870 -2.998 1.00 0.00 C ATOM 718 O VAL A 52 -1.379 -3.059 -1.812 1.00 0.00 O ATOM 719 CB VAL A 52 0.174 -4.876 -3.773 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.363 -5.355 -4.596 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.121 -5.606 -2.436 1.00 0.00 C ATOM 0 H VAL A 52 1.113 -2.957 -1.700 1.00 0.00 H new ATOM 0 HA VAL A 52 0.406 -2.864 -4.530 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.739 -5.106 -4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.303 -6.435 -4.728 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.350 -4.869 -5.572 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.289 -5.104 -4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.082 -6.681 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.010 -5.364 -1.854 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.768 -5.295 -1.887 1.00 0.00 H new ATOM 731 N HIS A 53 -1.944 -2.271 -3.844 1.00 0.00 N ATOM 732 CA HIS A 53 -3.258 -1.805 -3.395 1.00 0.00 C ATOM 733 C HIS A 53 -4.076 -2.981 -2.864 1.00 0.00 C ATOM 734 O HIS A 53 -3.986 -4.091 -3.394 1.00 0.00 O ATOM 735 CB HIS A 53 -4.034 -1.129 -4.531 1.00 0.00 C ATOM 736 CG HIS A 53 -3.326 0.022 -5.174 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.783 -0.087 -6.429 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.118 1.278 -4.711 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.260 1.095 -6.705 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.439 1.956 -5.693 1.00 0.00 N ATOM 0 H HIS A 53 -1.743 -2.099 -4.829 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.095 -1.074 -2.603 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.255 -1.874 -5.295 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.990 -0.778 -4.141 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.783 -0.913 -7.028 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.427 1.671 -3.753 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.753 1.336 -7.628 1.00 0.00 H new ATOM 748 N GLN A 54 -4.885 -2.741 -1.832 1.00 0.00 N ATOM 749 CA GLN A 54 -5.723 -3.798 -1.259 1.00 0.00 C ATOM 750 C GLN A 54 -6.746 -4.310 -2.282 1.00 0.00 C ATOM 751 O GLN A 54 -7.267 -5.418 -2.144 1.00 0.00 O ATOM 752 CB GLN A 54 -6.440 -3.308 0.005 1.00 0.00 C ATOM 753 CG GLN A 54 -7.503 -2.247 -0.253 1.00 0.00 C ATOM 754 CD GLN A 54 -8.916 -2.795 -0.158 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.704 -2.675 -1.096 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.247 -3.397 0.980 1.00 0.00 N ATOM 0 H GLN A 54 -4.979 -1.833 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.066 -4.624 -0.986 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.906 -4.161 0.499 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.700 -2.905 0.696 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.383 -1.437 0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.350 -1.819 -1.244 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.564 -3.475 1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.184 -3.781 1.100 1.00 0.00 H new ATOM 765 N GLU A 55 -7.003 -3.508 -3.320 1.00 0.00 N ATOM 766 CA GLU A 55 -7.932 -3.882 -4.383 1.00 0.00 C ATOM 767 C GLU A 55 -7.179 -4.624 -5.481 1.00 0.00 C ATOM 768 O GLU A 55 -7.740 -5.460 -6.191 1.00 0.00 O ATOM 769 CB GLU A 55 -8.632 -2.641 -4.955 1.00 0.00 C ATOM 770 CG GLU A 55 -7.678 -1.533 -5.405 1.00 0.00 C ATOM 771 CD GLU A 55 -7.820 -0.244 -4.608 1.00 0.00 C ATOM 772 OE1 GLU A 55 -8.955 0.090 -4.204 1.00 0.00 O ATOM 773 OE2 GLU A 55 -6.796 0.436 -4.391 1.00 0.00 O ATOM 0 H GLU A 55 -6.576 -2.590 -3.444 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.698 -4.538 -3.968 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -9.246 -2.943 -5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.308 -2.239 -4.200 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.652 -1.892 -5.320 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.854 -1.320 -6.459 1.00 0.00 H new ATOM 780 N CYS A 56 -5.892 -4.302 -5.595 1.00 0.00 N ATOM 781 CA CYS A 56 -5.015 -4.906 -6.573 1.00 0.00 C ATOM 782 C CYS A 56 -4.591 -6.300 -6.119 1.00 0.00 C ATOM 783 O CYS A 56 -4.485 -7.223 -6.925 1.00 0.00 O ATOM 784 CB CYS A 56 -3.789 -4.014 -6.754 1.00 0.00 C ATOM 785 SG CYS A 56 -3.703 -3.178 -8.367 1.00 0.00 S ATOM 0 H CYS A 56 -5.434 -3.609 -5.003 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.541 -5.004 -7.522 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.783 -3.260 -5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.892 -4.619 -6.623 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.558 -2.574 -8.482 1.00 0.00 H new ATOM 790 N TYR A 57 -4.353 -6.438 -4.817 1.00 0.00 N ATOM 791 CA TYR A 57 -3.945 -7.712 -4.244 1.00 0.00 C ATOM 792 C TYR A 57 -5.148 -8.619 -3.974 1.00 0.00 C ATOM 793 O TYR A 57 -5.042 -9.844 -4.060 1.00 0.00 O ATOM 794 CB TYR A 57 -3.164 -7.478 -2.948 1.00 0.00 C ATOM 795 CG TYR A 57 -2.426 -8.702 -2.452 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.136 -8.979 -2.887 1.00 0.00 C ATOM 797 CD2 TYR A 57 -3.019 -9.579 -1.554 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.458 -10.096 -2.440 1.00 0.00 C ATOM 799 CE2 TYR A 57 -2.347 -10.697 -1.101 1.00 0.00 C ATOM 800 CZ TYR A 57 -1.068 -10.951 -1.546 1.00 0.00 C ATOM 801 OH TYR A 57 -0.394 -12.062 -1.095 1.00 0.00 O ATOM 0 H TYR A 57 -4.437 -5.680 -4.140 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.304 -8.214 -4.969 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.447 -6.672 -3.107 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.854 -7.143 -2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.656 -8.310 -3.586 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.022 -9.384 -1.204 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.544 -10.299 -2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.822 -11.369 -0.401 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.963 -12.559 -0.470 1.00 0.00 H new ATOM 811 N GLY A 58 -6.287 -8.011 -3.637 1.00 0.00 N ATOM 812 CA GLY A 58 -7.486 -8.779 -3.347 1.00 0.00 C ATOM 813 C GLY A 58 -7.663 -9.032 -1.859 1.00 0.00 C ATOM 814 O GLY A 58 -8.148 -10.092 -1.457 1.00 0.00 O ATOM 0 H GLY A 58 -6.398 -7.000 -3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.357 -8.247 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.440 -9.733 -3.873 1.00 0.00 H new ATOM 818 N VAL A 59 -7.269 -8.055 -1.040 1.00 0.00 N ATOM 819 CA VAL A 59 -7.382 -8.173 0.410 1.00 0.00 C ATOM 820 C VAL A 59 -8.836 -8.011 0.854 1.00 0.00 C ATOM 821 O VAL A 59 -9.440 -6.959 0.644 1.00 0.00 O ATOM 822 CB VAL A 59 -6.511 -7.122 1.133 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.527 -7.356 2.637 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.086 -7.141 0.598 1.00 0.00 C ATOM 0 H VAL A 59 -6.869 -7.173 -1.360 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.027 -9.168 0.680 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.932 -6.136 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.908 -6.606 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.550 -7.281 3.006 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.135 -8.349 2.855 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.491 -6.393 1.122 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.651 -8.128 0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.095 -6.916 -0.469 1.00 0.00 H new ATOM 834 N PRO A 60 -9.419 -9.060 1.469 1.00 0.00 N ATOM 835 CA PRO A 60 -10.813 -9.027 1.934 1.00 0.00 C ATOM 836 C PRO A 60 -11.030 -8.053 3.094 1.00 0.00 C ATOM 837 O PRO A 60 -12.024 -7.328 3.122 1.00 0.00 O ATOM 838 CB PRO A 60 -11.079 -10.470 2.380 1.00 0.00 C ATOM 839 CG PRO A 60 -9.734 -11.028 2.695 1.00 0.00 C ATOM 840 CD PRO A 60 -8.773 -10.357 1.754 1.00 0.00 C ATOM 0 HA PRO A 60 -11.488 -8.678 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.733 -10.500 3.251 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.570 -11.043 1.593 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.464 -10.832 3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.720 -12.110 2.561 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.791 -10.225 2.209 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.627 -10.941 0.845 1.00 0.00 H new ATOM 848 N TYR A 61 -10.097 -8.040 4.048 1.00 0.00 N ATOM 849 CA TYR A 61 -10.194 -7.149 5.202 1.00 0.00 C ATOM 850 C TYR A 61 -8.843 -6.511 5.514 1.00 0.00 C ATOM 851 O TYR A 61 -7.803 -7.165 5.419 1.00 0.00 O ATOM 852 CB TYR A 61 -10.710 -7.913 6.424 1.00 0.00 C ATOM 853 CG TYR A 61 -11.473 -7.043 7.398 1.00 0.00 C ATOM 854 CD1 TYR A 61 -10.806 -6.284 8.352 1.00 0.00 C ATOM 855 CD2 TYR A 61 -12.861 -6.974 7.358 1.00 0.00 C ATOM 856 CE1 TYR A 61 -11.500 -5.484 9.240 1.00 0.00 C ATOM 857 CE2 TYR A 61 -13.562 -6.176 8.243 1.00 0.00 C ATOM 858 CZ TYR A 61 -12.878 -5.433 9.180 1.00 0.00 C ATOM 859 OH TYR A 61 -13.572 -4.635 10.062 1.00 0.00 O ATOM 0 H TYR A 61 -9.269 -8.635 4.043 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.900 -6.355 4.957 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.356 -8.724 6.090 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -9.866 -8.370 6.941 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -9.728 -6.320 8.400 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -13.401 -7.553 6.623 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -10.967 -4.902 9.977 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -14.640 -6.135 8.200 1.00 0.00 H new ATOM 0 HH TYR A 61 -14.533 -4.712 9.886 1.00 0.00 H new ATOM 869 N ILE A 62 -8.869 -5.230 5.885 1.00 0.00 N ATOM 870 CA ILE A 62 -7.646 -4.501 6.209 1.00 0.00 C ATOM 871 C ILE A 62 -7.362 -4.540 7.711 1.00 0.00 C ATOM 872 O ILE A 62 -8.179 -4.090 8.515 1.00 0.00 O ATOM 873 CB ILE A 62 -7.723 -3.027 5.746 1.00 0.00 C ATOM 874 CG1 ILE A 62 -8.173 -2.946 4.284 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.374 -2.345 5.927 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.386 -1.530 3.791 1.00 0.00 C ATOM 0 H ILE A 62 -9.723 -4.678 5.968 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.835 -4.996 5.676 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.459 -2.509 6.361 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.426 -3.432 3.656 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -9.101 -3.506 4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.443 -1.308 5.597 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.090 -2.373 6.979 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.621 -2.865 5.335 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.703 -1.552 2.748 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.154 -1.046 4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.454 -0.971 3.875 1.00 0.00 H new ATOM 888 N PRO A 63 -6.192 -5.081 8.108 1.00 0.00 N ATOM 889 CA PRO A 63 -5.794 -5.178 9.520 1.00 0.00 C ATOM 890 C PRO A 63 -5.397 -3.827 10.116 1.00 0.00 C ATOM 891 O PRO A 63 -4.983 -2.919 9.394 1.00 0.00 O ATOM 892 CB PRO A 63 -4.589 -6.119 9.482 1.00 0.00 C ATOM 893 CG PRO A 63 -4.004 -5.919 8.126 1.00 0.00 C ATOM 894 CD PRO A 63 -5.163 -5.643 7.208 1.00 0.00 C ATOM 0 HA PRO A 63 -6.613 -5.530 10.148 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.870 -5.876 10.264 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.889 -7.155 9.636 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.299 -5.088 8.124 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -3.454 -6.804 7.804 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.892 -4.940 6.420 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -5.512 -6.552 6.718 1.00 0.00 H new ATOM 902 N GLU A 64 -5.527 -3.704 11.439 1.00 0.00 N ATOM 903 CA GLU A 64 -5.188 -2.466 12.137 1.00 0.00 C ATOM 904 C GLU A 64 -3.890 -2.610 12.939 1.00 0.00 C ATOM 905 O GLU A 64 -3.736 -2.002 14.001 1.00 0.00 O ATOM 906 CB GLU A 64 -6.335 -2.057 13.065 1.00 0.00 C ATOM 907 CG GLU A 64 -7.646 -1.789 12.338 1.00 0.00 C ATOM 908 CD GLU A 64 -8.851 -2.319 13.091 1.00 0.00 C ATOM 909 OE1 GLU A 64 -9.346 -1.610 13.994 1.00 0.00 O ATOM 910 OE2 GLU A 64 -9.299 -3.442 12.780 1.00 0.00 O ATOM 0 H GLU A 64 -5.865 -4.449 12.048 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.034 -1.690 11.387 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.493 -2.845 13.802 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.045 -1.161 13.614 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.760 -0.716 12.187 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.609 -2.248 11.350 1.00 0.00 H new ATOM 917 N GLY A 65 -2.955 -3.411 12.422 1.00 0.00 N ATOM 918 CA GLY A 65 -1.685 -3.613 13.102 1.00 0.00 C ATOM 919 C GLY A 65 -0.527 -3.768 12.134 1.00 0.00 C ATOM 920 O GLY A 65 -0.292 -2.897 11.295 1.00 0.00 O ATOM 0 H GLY A 65 -3.056 -3.922 11.545 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.492 -2.768 13.763 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.750 -4.501 13.731 1.00 0.00 H new ATOM 924 N GLN A 66 0.198 -4.880 12.250 1.00 0.00 N ATOM 925 CA GLN A 66 1.339 -5.149 11.377 1.00 0.00 C ATOM 926 C GLN A 66 0.925 -5.990 10.170 1.00 0.00 C ATOM 927 O GLN A 66 0.090 -6.890 10.284 1.00 0.00 O ATOM 928 CB GLN A 66 2.445 -5.876 12.150 1.00 0.00 C ATOM 929 CG GLN A 66 3.154 -5.006 13.178 1.00 0.00 C ATOM 930 CD GLN A 66 4.555 -5.500 13.490 1.00 0.00 C ATOM 931 OE1 GLN A 66 4.878 -5.794 14.641 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.396 -5.595 12.465 1.00 0.00 N ATOM 0 H GLN A 66 0.015 -5.609 12.940 1.00 0.00 H new ATOM 0 HA GLN A 66 1.715 -4.190 11.021 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.014 -6.740 12.656 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.181 -6.256 11.441 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.207 -3.982 12.808 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.567 -4.983 14.096 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.087 -5.341 11.527 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.350 -5.922 12.617 1.00 0.00 H new ATOM 941 N TRP A 67 1.522 -5.695 9.016 1.00 0.00 N ATOM 942 CA TRP A 67 1.225 -6.427 7.790 1.00 0.00 C ATOM 943 C TRP A 67 2.449 -7.205 7.314 1.00 0.00 C ATOM 944 O TRP A 67 3.434 -6.614 6.869 1.00 0.00 O ATOM 945 CB TRP A 67 0.756 -5.467 6.689 1.00 0.00 C ATOM 946 CG TRP A 67 0.089 -6.162 5.538 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.825 -7.173 5.609 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.287 -5.899 4.141 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.204 -7.557 4.348 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.537 -6.790 3.429 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.082 -4.999 3.425 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.593 -6.804 2.036 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.026 -5.014 2.043 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.196 -5.912 1.362 1.00 0.00 C ATOM 0 H TRP A 67 2.214 -4.954 8.907 1.00 0.00 H new ATOM 0 HA TRP A 67 0.424 -7.134 8.006 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.063 -4.744 7.119 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.613 -4.905 6.318 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.196 -7.608 6.525 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.874 -8.294 4.130 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.728 -4.305 3.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.235 -7.493 1.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.633 -4.321 1.480 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.178 -5.901 0.282 1.00 0.00 H new ATOM 965 N LEU A 68 2.375 -8.533 7.404 1.00 0.00 N ATOM 966 CA LEU A 68 3.471 -9.398 6.972 1.00 0.00 C ATOM 967 C LEU A 68 3.042 -10.221 5.759 1.00 0.00 C ATOM 968 O LEU A 68 2.210 -11.121 5.881 1.00 0.00 O ATOM 969 CB LEU A 68 3.910 -10.354 8.096 1.00 0.00 C ATOM 970 CG LEU A 68 4.685 -9.731 9.269 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.125 -9.444 8.868 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.007 -8.462 9.771 1.00 0.00 C ATOM 0 H LEU A 68 1.566 -9.033 7.773 1.00 0.00 H new ATOM 0 HA LEU A 68 4.313 -8.757 6.711 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.020 -10.840 8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.529 -11.135 7.656 1.00 0.00 H new ATOM 0 HG LEU A 68 4.688 -10.453 10.086 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.657 -9.004 9.711 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.614 -10.374 8.577 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.137 -8.749 8.028 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.580 -8.047 10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.957 -7.732 8.963 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.998 -8.698 10.110 1.00 0.00 H new ATOM 984 N CYS A 69 3.614 -9.913 4.598 1.00 0.00 N ATOM 985 CA CYS A 69 3.295 -10.636 3.372 1.00 0.00 C ATOM 986 C CYS A 69 3.656 -12.116 3.518 1.00 0.00 C ATOM 987 O CYS A 69 4.391 -12.498 4.429 1.00 0.00 O ATOM 988 CB CYS A 69 4.025 -10.013 2.172 1.00 0.00 C ATOM 989 SG CYS A 69 5.842 -10.141 2.236 1.00 0.00 S ATOM 0 H CYS A 69 4.301 -9.168 4.481 1.00 0.00 H new ATOM 0 HA CYS A 69 2.222 -10.560 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.672 -10.494 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.751 -8.960 2.104 1.00 0.00 H new ATOM 0 HG CYS A 69 6.230 -10.198 3.476 1.00 0.00 H new ATOM 994 N ARG A 70 3.111 -12.946 2.634 1.00 0.00 N ATOM 995 CA ARG A 70 3.347 -14.394 2.674 1.00 0.00 C ATOM 996 C ARG A 70 4.830 -14.764 2.770 1.00 0.00 C ATOM 997 O ARG A 70 5.164 -15.827 3.291 1.00 0.00 O ATOM 998 CB ARG A 70 2.749 -15.066 1.438 1.00 0.00 C ATOM 999 CG ARG A 70 1.240 -14.911 1.319 1.00 0.00 C ATOM 1000 CD ARG A 70 0.786 -14.996 -0.130 1.00 0.00 C ATOM 1001 NE ARG A 70 1.529 -14.079 -0.993 1.00 0.00 N ATOM 1002 CZ ARG A 70 1.535 -14.139 -2.326 1.00 0.00 C ATOM 1003 NH1 ARG A 70 0.828 -15.070 -2.961 1.00 0.00 N ATOM 1004 NH2 ARG A 70 2.247 -13.266 -3.028 1.00 0.00 N ATOM 0 H ARG A 70 2.499 -12.643 1.876 1.00 0.00 H new ATOM 0 HA ARG A 70 2.859 -14.752 3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.218 -14.649 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.994 -16.128 1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.746 -15.688 1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.937 -13.953 1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.914 -16.017 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -0.278 -14.768 -0.190 1.00 0.00 H new ATOM 0 HE ARG A 70 2.079 -13.345 -0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.277 -15.743 -2.429 1.00 0.00 H new ATOM 0 HH12 ARG A 70 0.837 -15.110 -3.980 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.790 -12.548 -2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.251 -13.313 -4.047 1.00 0.00 H new ATOM 1018 N HIS A 71 5.719 -13.907 2.269 1.00 0.00 N ATOM 1019 CA HIS A 71 7.147 -14.198 2.304 1.00 0.00 C ATOM 1020 C HIS A 71 7.705 -14.057 3.710 1.00 0.00 C ATOM 1021 O HIS A 71 8.442 -14.923 4.184 1.00 0.00 O ATOM 1022 CB HIS A 71 7.906 -13.273 1.347 1.00 0.00 C ATOM 1023 CG HIS A 71 8.178 -13.891 0.009 1.00 0.00 C ATOM 1024 ND1 HIS A 71 7.550 -13.487 -1.151 1.00 0.00 N ATOM 1025 CD2 HIS A 71 9.018 -14.890 -0.350 1.00 0.00 C ATOM 1026 CE1 HIS A 71 7.991 -14.211 -2.164 1.00 0.00 C ATOM 1027 NE2 HIS A 71 8.883 -15.070 -1.703 1.00 0.00 N ATOM 0 H HIS A 71 5.477 -13.015 1.839 1.00 0.00 H new ATOM 0 HA HIS A 71 7.282 -15.231 1.985 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.331 -12.358 1.206 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.853 -12.987 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 71 9.673 -15.443 0.307 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.676 -14.117 -3.193 1.00 0.00 H new ATOM 0 HE2 HIS A 71 9.389 -15.756 -2.263 1.00 0.00 H new ATOM 1036 N CYS A 72 7.363 -12.958 4.367 1.00 0.00 N ATOM 1037 CA CYS A 72 7.845 -12.705 5.710 1.00 0.00 C ATOM 1038 C CYS A 72 7.022 -13.437 6.763 1.00 0.00 C ATOM 1039 O CYS A 72 7.582 -14.053 7.671 1.00 0.00 O ATOM 1040 CB CYS A 72 7.869 -11.215 5.978 1.00 0.00 C ATOM 1041 SG CYS A 72 6.262 -10.388 5.829 1.00 0.00 S ATOM 0 H CYS A 72 6.755 -12.231 3.990 1.00 0.00 H new ATOM 0 HA CYS A 72 8.860 -13.095 5.780 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.256 -11.047 6.983 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.568 -10.747 5.285 1.00 0.00 H new ATOM 0 HG CYS A 72 6.429 -9.205 5.316 1.00 0.00 H new