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 -2:sc= 1.14 USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= -1.03 USER MOD Set 1.3: A 69 CYS SG : rot -19:sc= 0.473 USER MOD Set 1.4: A 72 CYS SG : rot -15:sc= -6.7! USER MOD Set 2.1: A 28 CYS SG : rot 40:sc= 0.684 USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= 0.35 USER MOD Set 2.3: A 53 HIS : no HE2:sc= -1.32 X(o=-3.6,f=-4) USER MOD Set 2.4: A 56 CYS SG : rot -172:sc= -3.28 USER MOD Set 3.1: A 6 THR OG1 : rot 28:sc= 0.244 USER MOD Set 3.2: A 40 ASN : amide:sc= -0.108 X(o=0.14,f=0.24) USER MOD Set 4.1: A 5 GLN : amide:sc= -1.02 K(o=-0.98,f=-0.0054) USER MOD Set 4.2: A 39 SER OG : rot 180:sc= 0.0472 USER MOD Single : A 1 ALA N :NH3+ -147:sc= 1.16 (180deg=0.268) USER MOD Single : A 3 THR OG1 : rot 110:sc= -0.041 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 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.011) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.678 K(o=-0.68,f=-0.058) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.828 -2.445 9.178 1.00 0.00 N ATOM 2 CA ALA A 1 -2.049 -2.417 7.911 1.00 0.00 C ATOM 3 C ALA A 1 -1.894 -0.989 7.390 1.00 0.00 C ATOM 4 O ALA A 1 -2.863 -0.228 7.344 1.00 0.00 O ATOM 5 CB ALA A 1 -2.712 -3.295 6.857 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.480 -3.217 9.782 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.715 -1.538 9.675 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.834 -2.599 8.964 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.055 -2.811 8.121 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.129 -3.262 5.937 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.763 -4.322 7.218 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.720 -2.929 6.661 1.00 0.00 H new ATOM 13 N ARG A 2 -0.669 -0.633 7.000 1.00 0.00 N ATOM 14 CA ARG A 2 -0.384 0.707 6.485 1.00 0.00 C ATOM 15 C ARG A 2 -1.076 0.930 5.139 1.00 0.00 C ATOM 16 O ARG A 2 -0.740 0.283 4.145 1.00 0.00 O ATOM 17 CB ARG A 2 1.127 0.919 6.335 1.00 0.00 C ATOM 18 CG ARG A 2 1.938 0.454 7.538 1.00 0.00 C ATOM 19 CD ARG A 2 3.073 1.414 7.861 1.00 0.00 C ATOM 20 NE ARG A 2 4.304 0.705 8.206 1.00 0.00 N ATOM 21 CZ ARG A 2 5.162 0.211 7.309 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.939 0.361 6.007 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.245 -0.438 7.720 1.00 0.00 N ATOM 0 H ARG A 2 0.140 -1.253 7.031 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.772 1.431 7.202 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.472 0.387 5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.320 1.978 6.166 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.283 0.362 8.404 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.346 -0.537 7.340 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.255 2.062 7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.780 2.057 8.691 1.00 0.00 H new ATOM 0 HE ARG A 2 4.522 0.579 9.195 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.107 0.857 5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.600 -0.019 5.329 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.420 -0.558 8.718 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.902 -0.817 7.038 1.00 0.00 H new ATOM 37 N THR A 3 -2.050 1.842 5.119 1.00 0.00 N ATOM 38 CA THR A 3 -2.799 2.144 3.898 1.00 0.00 C ATOM 39 C THR A 3 -2.777 3.641 3.585 1.00 0.00 C ATOM 40 O THR A 3 -3.210 4.460 4.399 1.00 0.00 O ATOM 41 CB THR A 3 -4.252 1.668 4.032 1.00 0.00 C ATOM 42 OG1 THR A 3 -4.339 0.530 4.876 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.894 1.305 2.710 1.00 0.00 C ATOM 0 H THR A 3 -2.338 2.384 5.934 1.00 0.00 H new ATOM 0 HA THR A 3 -2.317 1.614 3.076 1.00 0.00 H new ATOM 0 HB THR A 3 -4.787 2.517 4.457 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.777 0.779 5.717 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.919 0.978 2.881 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.896 2.176 2.055 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.330 0.499 2.240 1.00 0.00 H new ATOM 51 N LYS A 4 -2.286 3.986 2.394 1.00 0.00 N ATOM 52 CA LYS A 4 -2.222 5.381 1.956 1.00 0.00 C ATOM 53 C LYS A 4 -3.247 5.626 0.848 1.00 0.00 C ATOM 54 O LYS A 4 -3.207 4.970 -0.194 1.00 0.00 O ATOM 55 CB LYS A 4 -0.811 5.730 1.463 1.00 0.00 C ATOM 56 CG LYS A 4 -0.460 7.205 1.596 1.00 0.00 C ATOM 57 CD LYS A 4 1.019 7.455 1.337 1.00 0.00 C ATOM 58 CE LYS A 4 1.412 8.885 1.673 1.00 0.00 C ATOM 59 NZ LYS A 4 2.844 9.155 1.365 1.00 0.00 N ATOM 0 H LYS A 4 -1.926 3.317 1.714 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.455 6.024 2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.085 5.142 2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.719 5.437 0.417 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.056 7.786 0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.719 7.552 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.615 6.764 1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.245 7.251 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.783 9.576 1.111 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.226 9.073 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.072 10.140 1.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.445 8.513 1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.016 9.000 0.351 1.00 0.00 H new ATOM 73 N GLN A 5 -4.169 6.561 1.086 1.00 0.00 N ATOM 74 CA GLN A 5 -5.212 6.872 0.108 1.00 0.00 C ATOM 75 C GLN A 5 -4.983 8.234 -0.544 1.00 0.00 C ATOM 76 O GLN A 5 -4.598 9.198 0.121 1.00 0.00 O ATOM 77 CB GLN A 5 -6.590 6.840 0.779 1.00 0.00 C ATOM 78 CG GLN A 5 -7.751 7.010 -0.192 1.00 0.00 C ATOM 79 CD GLN A 5 -8.914 6.082 0.109 1.00 0.00 C ATOM 80 OE1 GLN A 5 -9.218 5.801 1.270 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.573 5.599 -0.939 1.00 0.00 N ATOM 0 H GLN A 5 -4.214 7.113 1.943 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.170 6.114 -0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.705 5.893 1.306 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.637 7.630 1.529 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.098 8.043 -0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.399 6.826 -1.207 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.288 5.857 -1.884 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.364 4.970 -0.799 1.00 0.00 H new ATOM 90 N THR A 6 -5.228 8.297 -1.853 1.00 0.00 N ATOM 91 CA THR A 6 -5.058 9.532 -2.617 1.00 0.00 C ATOM 92 C THR A 6 -6.200 9.709 -3.621 1.00 0.00 C ATOM 93 O THR A 6 -6.462 8.822 -4.436 1.00 0.00 O ATOM 94 CB THR A 6 -3.706 9.526 -3.345 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.697 8.586 -4.409 1.00 0.00 O ATOM 96 CG2 THR A 6 -2.541 9.195 -2.436 1.00 0.00 C ATOM 0 H THR A 6 -5.546 7.503 -2.408 1.00 0.00 H new ATOM 0 HA THR A 6 -5.079 10.371 -1.922 1.00 0.00 H new ATOM 0 HB THR A 6 -3.585 10.542 -3.721 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.610 8.461 -4.743 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.615 9.207 -3.012 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.481 9.934 -1.637 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.686 8.205 -2.004 1.00 0.00 H new ATOM 355 N ALA A 26 4.510 5.235 -1.779 1.00 0.00 N ATOM 356 CA ALA A 26 4.691 3.838 -2.182 1.00 0.00 C ATOM 357 C ALA A 26 4.382 3.640 -3.668 1.00 0.00 C ATOM 358 O ALA A 26 3.759 4.492 -4.301 1.00 0.00 O ATOM 359 CB ALA A 26 3.811 2.927 -1.334 1.00 0.00 C ATOM 0 HA ALA A 26 5.737 3.576 -2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.955 1.892 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.083 3.033 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.765 3.204 -1.468 1.00 0.00 H new ATOM 365 N VAL A 27 4.824 2.504 -4.216 1.00 0.00 N ATOM 366 CA VAL A 27 4.599 2.189 -5.627 1.00 0.00 C ATOM 367 C VAL A 27 4.018 0.784 -5.793 1.00 0.00 C ATOM 368 O VAL A 27 4.677 -0.210 -5.479 1.00 0.00 O ATOM 369 CB VAL A 27 5.903 2.310 -6.450 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.380 3.755 -6.502 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.991 1.404 -5.883 1.00 0.00 C ATOM 0 H VAL A 27 5.339 1.789 -3.703 1.00 0.00 H new ATOM 0 HA VAL A 27 3.881 2.917 -6.004 1.00 0.00 H new ATOM 0 HB VAL A 27 5.688 1.986 -7.468 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.298 3.814 -7.086 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.613 4.375 -6.967 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.570 4.112 -5.490 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.898 1.507 -6.479 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.200 1.688 -4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.654 0.368 -5.912 1.00 0.00 H new ATOM 381 N CYS A 28 2.776 0.706 -6.273 1.00 0.00 N ATOM 382 CA CYS A 28 2.101 -0.576 -6.466 1.00 0.00 C ATOM 383 C CYS A 28 2.830 -1.457 -7.484 1.00 0.00 C ATOM 384 O CYS A 28 3.467 -0.958 -8.415 1.00 0.00 O ATOM 385 CB CYS A 28 0.654 -0.352 -6.904 1.00 0.00 C ATOM 386 SG CYS A 28 -0.217 -1.876 -7.385 1.00 0.00 S ATOM 0 H CYS A 28 2.217 1.518 -6.535 1.00 0.00 H new ATOM 0 HA CYS A 28 2.111 -1.099 -5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.108 0.125 -6.090 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.643 0.342 -7.745 1.00 0.00 H new ATOM 0 HG CYS A 28 0.110 -2.837 -6.573 1.00 0.00 H new ATOM 391 N SER A 29 2.731 -2.774 -7.286 1.00 0.00 N ATOM 392 CA SER A 29 3.378 -3.746 -8.168 1.00 0.00 C ATOM 393 C SER A 29 2.388 -4.352 -9.168 1.00 0.00 C ATOM 394 O SER A 29 2.761 -4.653 -10.303 1.00 0.00 O ATOM 395 CB SER A 29 4.020 -4.867 -7.345 1.00 0.00 C ATOM 396 OG SER A 29 4.628 -4.358 -6.170 1.00 0.00 O ATOM 0 H SER A 29 2.206 -3.192 -6.518 1.00 0.00 H new ATOM 0 HA SER A 29 4.147 -3.214 -8.728 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.263 -5.603 -7.076 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.766 -5.383 -7.949 1.00 0.00 H new ATOM 0 HG SER A 29 5.028 -5.095 -5.663 1.00 0.00 H new ATOM 402 N ILE A 30 1.131 -4.530 -8.747 1.00 0.00 N ATOM 403 CA ILE A 30 0.107 -5.102 -9.620 1.00 0.00 C ATOM 404 C ILE A 30 -0.223 -4.162 -10.782 1.00 0.00 C ATOM 405 O ILE A 30 -0.643 -4.610 -11.848 1.00 0.00 O ATOM 406 CB ILE A 30 -1.191 -5.417 -8.833 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.001 -6.664 -7.964 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.373 -5.605 -9.781 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.635 -6.355 -6.527 1.00 0.00 C ATOM 0 H ILE A 30 0.802 -4.287 -7.813 1.00 0.00 H new ATOM 0 HA ILE A 30 0.515 -6.030 -10.020 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.407 -4.568 -8.184 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.921 -7.249 -7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.221 -7.286 -8.403 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.271 -5.825 -9.204 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.526 -4.692 -10.357 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.167 -6.432 -10.460 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.517 -7.286 -5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.301 -5.797 -6.502 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.425 -5.759 -6.070 1.00 0.00 H new ATOM 421 N CYS A 31 -0.046 -2.859 -10.562 1.00 0.00 N ATOM 422 CA CYS A 31 -0.347 -1.864 -11.583 1.00 0.00 C ATOM 423 C CYS A 31 0.656 -0.709 -11.552 1.00 0.00 C ATOM 424 O CYS A 31 1.208 -0.382 -10.500 1.00 0.00 O ATOM 425 CB CYS A 31 -1.774 -1.348 -11.377 1.00 0.00 C ATOM 426 SG CYS A 31 -1.923 -0.014 -10.139 1.00 0.00 S ATOM 0 H CYS A 31 0.304 -2.472 -9.686 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.267 -2.333 -12.564 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.158 -0.986 -12.331 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.408 -2.181 -11.074 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.387 -0.400 -9.019 1.00 0.00 H new ATOM 431 N MET A 32 0.881 -0.092 -12.715 1.00 0.00 N ATOM 432 CA MET A 32 1.809 1.036 -12.825 1.00 0.00 C ATOM 433 C MET A 32 1.050 2.367 -12.813 1.00 0.00 C ATOM 434 O MET A 32 1.426 3.313 -13.509 1.00 0.00 O ATOM 435 CB MET A 32 2.643 0.917 -14.111 1.00 0.00 C ATOM 436 CG MET A 32 3.979 0.215 -13.912 1.00 0.00 C ATOM 437 SD MET A 32 3.922 -1.528 -14.367 1.00 0.00 S ATOM 438 CE MET A 32 4.381 -2.298 -12.816 1.00 0.00 C ATOM 0 H MET A 32 0.433 -0.355 -13.593 1.00 0.00 H new ATOM 0 HA MET A 32 2.478 1.012 -11.965 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.065 0.374 -14.859 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.823 1.915 -14.510 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.741 0.717 -14.508 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.280 0.304 -12.868 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.390 -3.381 -12.936 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.373 -1.957 -12.520 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.659 -2.025 -12.046 1.00 0.00 H new ATOM 524 N SER A 39 -9.895 7.387 -6.382 1.00 0.00 N ATOM 525 CA SER A 39 -9.303 7.138 -5.068 1.00 0.00 C ATOM 526 C SER A 39 -8.677 5.744 -4.994 1.00 0.00 C ATOM 527 O SER A 39 -9.353 4.739 -5.226 1.00 0.00 O ATOM 528 CB SER A 39 -10.364 7.286 -3.974 1.00 0.00 C ATOM 529 OG SER A 39 -9.815 7.874 -2.807 1.00 0.00 O ATOM 0 HA SER A 39 -8.515 7.875 -4.913 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.187 7.899 -4.342 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.779 6.308 -3.731 1.00 0.00 H new ATOM 0 HG SER A 39 -10.513 7.959 -2.124 1.00 0.00 H new ATOM 535 N ASN A 40 -7.386 5.694 -4.664 1.00 0.00 N ATOM 536 CA ASN A 40 -6.665 4.424 -4.553 1.00 0.00 C ATOM 537 C ASN A 40 -5.968 4.310 -3.198 1.00 0.00 C ATOM 538 O ASN A 40 -5.477 5.303 -2.659 1.00 0.00 O ATOM 539 CB ASN A 40 -5.635 4.283 -5.682 1.00 0.00 C ATOM 540 CG ASN A 40 -4.708 5.483 -5.788 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.933 6.384 -6.596 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.660 5.502 -4.972 1.00 0.00 N ATOM 0 H ASN A 40 -6.817 6.518 -4.469 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.395 3.619 -4.640 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.041 3.385 -5.515 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.157 4.149 -6.629 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.005 6.284 -5.001 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.510 4.735 -4.317 1.00 0.00 H new ATOM 549 N VAL A 41 -5.926 3.090 -2.653 1.00 0.00 N ATOM 550 CA VAL A 41 -5.282 2.849 -1.362 1.00 0.00 C ATOM 551 C VAL A 41 -4.118 1.869 -1.495 1.00 0.00 C ATOM 552 O VAL A 41 -4.320 0.670 -1.701 1.00 0.00 O ATOM 553 CB VAL A 41 -6.277 2.313 -0.305 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.239 3.408 0.128 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.039 1.102 -0.830 1.00 0.00 C ATOM 0 H VAL A 41 -6.329 2.259 -3.085 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.905 3.815 -1.026 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.703 1.994 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.931 3.012 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.677 4.236 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.800 3.762 -0.737 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.730 0.748 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.598 1.383 -1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.334 0.308 -1.078 1.00 0.00 H new ATOM 565 N ILE A 42 -2.897 2.385 -1.372 1.00 0.00 N ATOM 566 CA ILE A 42 -1.697 1.556 -1.472 1.00 0.00 C ATOM 567 C ILE A 42 -1.344 0.960 -0.109 1.00 0.00 C ATOM 568 O ILE A 42 -1.514 1.611 0.925 1.00 0.00 O ATOM 569 CB ILE A 42 -0.496 2.363 -2.024 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.620 1.421 -2.489 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.026 3.347 -0.985 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.684 1.258 -3.993 1.00 0.00 C ATOM 0 H ILE A 42 -2.712 3.374 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.912 0.747 -2.171 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.842 2.936 -2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.577 1.800 -2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.473 0.443 -2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.869 3.900 -1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.767 4.044 -0.713 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.350 2.802 -0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.496 0.578 -4.251 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.260 0.850 -4.355 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.862 2.228 -4.457 1.00 0.00 H new ATOM 584 N LEU A 43 -0.863 -0.282 -0.109 1.00 0.00 N ATOM 585 CA LEU A 43 -0.502 -0.963 1.131 1.00 0.00 C ATOM 586 C LEU A 43 0.983 -1.284 1.170 1.00 0.00 C ATOM 587 O LEU A 43 1.512 -1.921 0.262 1.00 0.00 O ATOM 588 CB LEU A 43 -1.313 -2.248 1.291 1.00 0.00 C ATOM 589 CG LEU A 43 -2.811 -2.038 1.508 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.545 -3.367 1.485 1.00 0.00 C ATOM 591 CD2 LEU A 43 -3.061 -1.311 2.819 1.00 0.00 C ATOM 0 H LEU A 43 -0.715 -0.836 -0.953 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.731 -0.290 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.172 -2.863 0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.913 -2.810 2.135 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.194 -1.422 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.610 -3.197 1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.392 -3.850 0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.160 -4.009 2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.133 -1.170 2.958 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.663 -1.902 3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.567 -0.340 2.796 1.00 0.00 H new ATOM 603 N PHE A 44 1.643 -0.842 2.237 1.00 0.00 N ATOM 604 CA PHE A 44 3.072 -1.078 2.414 1.00 0.00 C ATOM 605 C PHE A 44 3.311 -2.088 3.531 1.00 0.00 C ATOM 606 O PHE A 44 2.692 -1.996 4.595 1.00 0.00 O ATOM 607 CB PHE A 44 3.781 0.242 2.736 1.00 0.00 C ATOM 608 CG PHE A 44 5.036 0.472 1.941 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.033 0.332 0.565 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.216 0.830 2.575 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.185 0.548 -0.169 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.369 1.046 1.848 1.00 0.00 C ATOM 613 CZ PHE A 44 7.356 0.903 0.473 1.00 0.00 C ATOM 0 H PHE A 44 1.208 -0.316 2.995 1.00 0.00 H new ATOM 0 HA PHE A 44 3.478 -1.485 1.488 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.092 1.067 2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.027 0.261 3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.121 0.051 0.058 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.233 0.941 3.649 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.169 0.439 -1.243 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.281 1.327 2.353 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.258 1.068 -0.097 1.00 0.00 H new ATOM 623 N CYS A 45 4.202 -3.053 3.297 1.00 0.00 N ATOM 624 CA CYS A 45 4.490 -4.068 4.310 1.00 0.00 C ATOM 625 C CYS A 45 5.103 -3.441 5.563 1.00 0.00 C ATOM 626 O CYS A 45 5.769 -2.406 5.488 1.00 0.00 O ATOM 627 CB CYS A 45 5.415 -5.151 3.760 1.00 0.00 C ATOM 628 SG CYS A 45 5.387 -6.679 4.746 1.00 0.00 S ATOM 0 H CYS A 45 4.729 -3.153 2.429 1.00 0.00 H new ATOM 0 HA CYS A 45 3.541 -4.530 4.584 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.126 -5.382 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.434 -4.767 3.725 1.00 0.00 H new ATOM 0 HG CYS A 45 4.600 -6.521 5.768 1.00 0.00 H new ATOM 633 N ASP A 46 4.867 -4.072 6.716 1.00 0.00 N ATOM 634 CA ASP A 46 5.387 -3.570 7.986 1.00 0.00 C ATOM 635 C ASP A 46 6.825 -4.029 8.246 1.00 0.00 C ATOM 636 O ASP A 46 7.510 -3.461 9.098 1.00 0.00 O ATOM 637 CB ASP A 46 4.477 -3.995 9.145 1.00 0.00 C ATOM 638 CG ASP A 46 4.335 -2.916 10.210 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.524 -1.722 9.888 1.00 0.00 O ATOM 640 OD2 ASP A 46 4.029 -3.266 11.367 1.00 0.00 O ATOM 0 H ASP A 46 4.320 -4.929 6.794 1.00 0.00 H new ATOM 0 HA ASP A 46 5.399 -2.482 7.919 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.491 -4.245 8.754 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.877 -4.900 9.602 1.00 0.00 H new ATOM 645 N MET A 47 7.292 -5.036 7.501 1.00 0.00 N ATOM 646 CA MET A 47 8.656 -5.528 7.651 1.00 0.00 C ATOM 647 C MET A 47 9.328 -5.618 6.283 1.00 0.00 C ATOM 648 O MET A 47 10.376 -6.250 6.131 1.00 0.00 O ATOM 649 CB MET A 47 8.654 -6.900 8.336 1.00 0.00 C ATOM 650 CG MET A 47 9.890 -7.163 9.181 1.00 0.00 C ATOM 651 SD MET A 47 9.853 -6.290 10.758 1.00 0.00 S ATOM 652 CE MET A 47 11.582 -6.352 11.224 1.00 0.00 C ATOM 0 H MET A 47 6.744 -5.522 6.791 1.00 0.00 H new ATOM 0 HA MET A 47 9.217 -4.832 8.275 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.769 -6.980 8.968 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.573 -7.676 7.575 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.978 -8.234 9.365 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.777 -6.861 8.624 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.719 -5.851 12.182 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.899 -7.391 11.310 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.182 -5.851 10.464 1.00 0.00 H new ATOM 662 N CYS A 48 8.698 -4.988 5.286 1.00 0.00 N ATOM 663 CA CYS A 48 9.195 -5.003 3.926 1.00 0.00 C ATOM 664 C CYS A 48 8.789 -3.729 3.175 1.00 0.00 C ATOM 665 O CYS A 48 8.249 -2.792 3.767 1.00 0.00 O ATOM 666 CB CYS A 48 8.629 -6.224 3.203 1.00 0.00 C ATOM 667 SG CYS A 48 8.815 -7.796 4.101 1.00 0.00 S ATOM 0 H CYS A 48 7.835 -4.459 5.408 1.00 0.00 H new ATOM 0 HA CYS A 48 10.284 -5.050 3.952 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.570 -6.055 3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.120 -6.315 2.234 1.00 0.00 H new ATOM 0 HG CYS A 48 9.662 -7.642 5.075 1.00 0.00 H new ATOM 672 N ASN A 49 9.034 -3.720 1.863 1.00 0.00 N ATOM 673 CA ASN A 49 8.680 -2.589 1.008 1.00 0.00 C ATOM 674 C ASN A 49 7.539 -2.961 0.054 1.00 0.00 C ATOM 675 O ASN A 49 7.242 -2.216 -0.883 1.00 0.00 O ATOM 676 CB ASN A 49 9.897 -2.114 0.205 1.00 0.00 C ATOM 677 CG ASN A 49 11.090 -1.786 1.086 1.00 0.00 C ATOM 678 OD1 ASN A 49 12.011 -2.590 1.225 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.082 -0.599 1.685 1.00 0.00 N ATOM 0 H ASN A 49 9.480 -4.492 1.368 1.00 0.00 H new ATOM 0 HA ASN A 49 8.345 -1.777 1.653 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.180 -2.887 -0.509 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.624 -1.231 -0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 49 11.859 -0.326 2.286 1.00 0.00 H new ATOM 0 HD22 ASN A 49 10.299 0.039 1.543 1.00 0.00 H new ATOM 686 N LEU A 50 6.910 -4.120 0.289 1.00 0.00 N ATOM 687 CA LEU A 50 5.811 -4.586 -0.554 1.00 0.00 C ATOM 688 C LEU A 50 4.701 -3.544 -0.617 1.00 0.00 C ATOM 689 O LEU A 50 3.990 -3.318 0.364 1.00 0.00 O ATOM 690 CB LEU A 50 5.264 -5.917 -0.029 1.00 0.00 C ATOM 691 CG LEU A 50 4.510 -6.771 -1.058 1.00 0.00 C ATOM 692 CD1 LEU A 50 3.278 -6.044 -1.575 1.00 0.00 C ATOM 693 CD2 LEU A 50 5.427 -7.157 -2.212 1.00 0.00 C ATOM 0 H LEU A 50 7.146 -4.749 1.056 1.00 0.00 H new ATOM 0 HA LEU A 50 6.194 -4.740 -1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.095 -6.502 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.595 -5.711 0.807 1.00 0.00 H new ATOM 0 HG LEU A 50 4.180 -7.682 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.763 -6.672 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.607 -5.828 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.579 -5.111 -2.051 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.873 -7.762 -2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.793 -6.255 -2.703 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.272 -7.730 -1.830 1.00 0.00 H new ATOM 705 N ALA A 51 4.566 -2.910 -1.777 1.00 0.00 N ATOM 706 CA ALA A 51 3.551 -1.885 -1.979 1.00 0.00 C ATOM 707 C ALA A 51 2.525 -2.330 -3.014 1.00 0.00 C ATOM 708 O ALA A 51 2.826 -2.381 -4.205 1.00 0.00 O ATOM 709 CB ALA A 51 4.197 -0.576 -2.411 1.00 0.00 C ATOM 0 H ALA A 51 5.150 -3.090 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 51 3.036 -1.729 -1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.425 0.180 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.891 -0.241 -1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.738 -0.728 -3.345 1.00 0.00 H new ATOM 715 N VAL A 52 1.315 -2.655 -2.559 1.00 0.00 N ATOM 716 CA VAL A 52 0.251 -3.090 -3.466 1.00 0.00 C ATOM 717 C VAL A 52 -1.119 -2.630 -2.974 1.00 0.00 C ATOM 718 O VAL A 52 -1.441 -2.791 -1.797 1.00 0.00 O ATOM 719 CB VAL A 52 0.228 -4.628 -3.635 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.502 -5.122 -4.306 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.024 -5.319 -2.292 1.00 0.00 C ATOM 0 H VAL A 52 1.047 -2.626 -1.575 1.00 0.00 H new ATOM 0 HA VAL A 52 0.466 -2.631 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.614 -4.881 -4.279 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.460 -6.206 -4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.596 -4.664 -5.291 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.363 -4.850 -3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.011 -6.399 -2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.838 -5.053 -1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.924 -5.000 -1.859 1.00 0.00 H new ATOM 731 N HIS A 53 -1.936 -2.079 -3.874 1.00 0.00 N ATOM 732 CA HIS A 53 -3.279 -1.636 -3.492 1.00 0.00 C ATOM 733 C HIS A 53 -4.099 -2.831 -3.001 1.00 0.00 C ATOM 734 O HIS A 53 -4.000 -3.924 -3.562 1.00 0.00 O ATOM 735 CB HIS A 53 -4.012 -0.967 -4.664 1.00 0.00 C ATOM 736 CG HIS A 53 -3.280 0.184 -5.285 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.684 0.069 -6.516 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.097 1.445 -4.821 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.156 1.253 -6.777 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.382 2.120 -5.778 1.00 0.00 N ATOM 0 H HIS A 53 -1.698 -1.931 -4.855 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.170 -0.901 -2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.201 -1.717 -5.432 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.983 -0.617 -4.315 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.654 -0.761 -7.109 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.447 1.842 -3.879 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.612 1.492 -7.679 1.00 0.00 H new ATOM 748 N GLN A 54 -4.914 -2.625 -1.965 1.00 0.00 N ATOM 749 CA GLN A 54 -5.750 -3.707 -1.428 1.00 0.00 C ATOM 750 C GLN A 54 -6.743 -4.217 -2.480 1.00 0.00 C ATOM 751 O GLN A 54 -7.256 -5.330 -2.368 1.00 0.00 O ATOM 752 CB GLN A 54 -6.508 -3.250 -0.176 1.00 0.00 C ATOM 753 CG GLN A 54 -7.347 -1.994 -0.372 1.00 0.00 C ATOM 754 CD GLN A 54 -8.824 -2.228 -0.116 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.670 -1.878 -0.940 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.144 -2.821 1.030 1.00 0.00 N ATOM 0 H GLN A 54 -5.015 -1.731 -1.484 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.083 -4.525 -1.155 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.159 -4.059 0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.789 -3.071 0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.986 -1.213 0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.213 -1.628 -1.390 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.411 -3.095 1.685 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.122 -3.002 1.255 1.00 0.00 H new ATOM 765 N GLU A 55 -6.986 -3.404 -3.511 1.00 0.00 N ATOM 766 CA GLU A 55 -7.886 -3.773 -4.600 1.00 0.00 C ATOM 767 C GLU A 55 -7.105 -4.492 -5.694 1.00 0.00 C ATOM 768 O GLU A 55 -7.654 -5.299 -6.447 1.00 0.00 O ATOM 769 CB GLU A 55 -8.575 -2.528 -5.176 1.00 0.00 C ATOM 770 CG GLU A 55 -7.621 -1.367 -5.450 1.00 0.00 C ATOM 771 CD GLU A 55 -7.925 -0.626 -6.741 1.00 0.00 C ATOM 772 OE1 GLU A 55 -9.071 -0.713 -7.229 1.00 0.00 O ATOM 773 OE2 GLU A 55 -7.012 0.050 -7.261 1.00 0.00 O ATOM 0 H GLU A 55 -6.567 -2.479 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.653 -4.441 -4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -9.078 -2.799 -6.104 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.346 -2.196 -4.480 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.667 -0.665 -4.618 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.600 -1.747 -5.490 1.00 0.00 H new ATOM 780 N CYS A 56 -5.815 -4.179 -5.762 1.00 0.00 N ATOM 781 CA CYS A 56 -4.913 -4.756 -6.733 1.00 0.00 C ATOM 782 C CYS A 56 -4.499 -6.162 -6.310 1.00 0.00 C ATOM 783 O CYS A 56 -4.441 -7.078 -7.128 1.00 0.00 O ATOM 784 CB CYS A 56 -3.682 -3.862 -6.856 1.00 0.00 C ATOM 785 SG CYS A 56 -3.510 -3.041 -8.471 1.00 0.00 S ATOM 0 H CYS A 56 -5.369 -3.510 -5.135 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.417 -4.826 -7.697 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.721 -3.101 -6.077 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.791 -4.462 -6.670 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.353 -2.452 -8.537 1.00 0.00 H new ATOM 790 N TYR A 57 -4.213 -6.319 -5.019 1.00 0.00 N ATOM 791 CA TYR A 57 -3.805 -7.605 -4.474 1.00 0.00 C ATOM 792 C TYR A 57 -5.010 -8.501 -4.177 1.00 0.00 C ATOM 793 O TYR A 57 -4.896 -9.729 -4.189 1.00 0.00 O ATOM 794 CB TYR A 57 -2.977 -7.400 -3.201 1.00 0.00 C ATOM 795 CG TYR A 57 -2.127 -8.595 -2.821 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.243 -9.163 -3.732 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.209 -9.154 -1.552 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.466 -10.252 -3.387 1.00 0.00 C ATOM 799 CE2 TYR A 57 -1.433 -10.242 -1.199 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.564 -10.787 -2.121 1.00 0.00 C ATOM 801 OH TYR A 57 0.211 -11.871 -1.773 1.00 0.00 O ATOM 0 H TYR A 57 -4.258 -5.567 -4.332 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.195 -8.105 -5.226 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.329 -6.534 -3.337 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.650 -7.168 -2.375 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -1.163 -8.746 -4.725 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -2.891 -8.731 -0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.215 -10.682 -4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.507 -10.663 -0.207 1.00 0.00 H new ATOM 0 HH TYR A 57 0.022 -12.124 -0.845 1.00 0.00 H new ATOM 811 N GLY A 58 -6.161 -7.883 -3.902 1.00 0.00 N ATOM 812 CA GLY A 58 -7.363 -8.642 -3.596 1.00 0.00 C ATOM 813 C GLY A 58 -7.516 -8.904 -2.109 1.00 0.00 C ATOM 814 O GLY A 58 -7.964 -9.979 -1.703 1.00 0.00 O ATOM 0 H GLY A 58 -6.280 -6.870 -3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.235 -8.098 -3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.335 -9.592 -4.129 1.00 0.00 H new ATOM 818 N VAL A 59 -7.144 -7.918 -1.293 1.00 0.00 N ATOM 819 CA VAL A 59 -7.239 -8.036 0.159 1.00 0.00 C ATOM 820 C VAL A 59 -8.701 -7.997 0.612 1.00 0.00 C ATOM 821 O VAL A 59 -9.474 -7.157 0.149 1.00 0.00 O ATOM 822 CB VAL A 59 -6.452 -6.910 0.867 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.473 -7.100 2.376 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.018 -6.846 0.356 1.00 0.00 C ATOM 0 H VAL A 59 -6.772 -7.025 -1.617 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.802 -8.995 0.435 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.940 -5.963 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.913 -6.295 2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.504 -7.083 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.018 -8.058 2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.484 -6.046 0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.520 -7.796 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.022 -6.650 -0.716 1.00 0.00 H new ATOM 834 N PRO A 60 -9.102 -8.912 1.518 1.00 0.00 N ATOM 835 CA PRO A 60 -10.483 -8.975 2.022 1.00 0.00 C ATOM 836 C PRO A 60 -10.871 -7.747 2.848 1.00 0.00 C ATOM 837 O PRO A 60 -11.961 -7.202 2.683 1.00 0.00 O ATOM 838 CB PRO A 60 -10.494 -10.240 2.889 1.00 0.00 C ATOM 839 CG PRO A 60 -9.072 -10.456 3.274 1.00 0.00 C ATOM 840 CD PRO A 60 -8.249 -9.957 2.119 1.00 0.00 C ATOM 0 HA PRO A 60 -11.207 -8.997 1.207 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.125 -10.111 3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -10.887 -11.093 2.337 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -8.829 -9.915 4.189 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.876 -11.511 3.466 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.293 -9.553 2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.029 -10.754 1.409 1.00 0.00 H new ATOM 848 N TYR A 61 -9.972 -7.317 3.734 1.00 0.00 N ATOM 849 CA TYR A 61 -10.223 -6.150 4.579 1.00 0.00 C ATOM 850 C TYR A 61 -8.911 -5.476 4.977 1.00 0.00 C ATOM 851 O TYR A 61 -7.831 -5.919 4.581 1.00 0.00 O ATOM 852 CB TYR A 61 -11.008 -6.555 5.831 1.00 0.00 C ATOM 853 CG TYR A 61 -12.394 -5.948 5.909 1.00 0.00 C ATOM 854 CD1 TYR A 61 -12.611 -4.604 5.627 1.00 0.00 C ATOM 855 CD2 TYR A 61 -13.485 -6.726 6.269 1.00 0.00 C ATOM 856 CE1 TYR A 61 -13.878 -4.055 5.703 1.00 0.00 C ATOM 857 CE2 TYR A 61 -14.754 -6.186 6.346 1.00 0.00 C ATOM 858 CZ TYR A 61 -14.946 -4.850 6.061 1.00 0.00 C ATOM 859 OH TYR A 61 -16.210 -4.309 6.137 1.00 0.00 O ATOM 0 H TYR A 61 -9.065 -7.759 3.885 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.817 -5.438 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.096 -7.641 5.858 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -10.442 -6.259 6.714 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -11.777 -3.979 5.344 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -13.339 -7.772 6.493 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -14.030 -3.009 5.483 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -15.592 -6.807 6.628 1.00 0.00 H new ATOM 0 HH TYR A 61 -16.848 -5.004 6.401 1.00 0.00 H new ATOM 869 N ILE A 62 -9.009 -4.403 5.760 1.00 0.00 N ATOM 870 CA ILE A 62 -7.825 -3.671 6.206 1.00 0.00 C ATOM 871 C ILE A 62 -7.717 -3.680 7.731 1.00 0.00 C ATOM 872 O ILE A 62 -8.272 -2.811 8.406 1.00 0.00 O ATOM 873 CB ILE A 62 -7.830 -2.212 5.695 1.00 0.00 C ATOM 874 CG1 ILE A 62 -8.055 -2.176 4.182 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.523 -1.515 6.053 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.485 -0.820 3.664 1.00 0.00 C ATOM 0 H ILE A 62 -9.893 -4.022 6.098 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.959 -4.181 5.784 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.649 -1.681 6.181 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.134 -2.472 3.679 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.813 -2.913 3.918 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.545 -0.489 5.685 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.398 -1.510 7.136 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.689 -2.047 5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.625 -0.871 2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.422 -0.530 4.139 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.717 -0.082 3.896 1.00 0.00 H new ATOM 888 N PRO A 63 -6.999 -4.673 8.294 1.00 0.00 N ATOM 889 CA PRO A 63 -6.814 -4.804 9.748 1.00 0.00 C ATOM 890 C PRO A 63 -6.137 -3.581 10.365 1.00 0.00 C ATOM 891 O PRO A 63 -5.481 -2.806 9.668 1.00 0.00 O ATOM 892 CB PRO A 63 -5.915 -6.037 9.892 1.00 0.00 C ATOM 893 CG PRO A 63 -6.075 -6.787 8.615 1.00 0.00 C ATOM 894 CD PRO A 63 -6.316 -5.751 7.556 1.00 0.00 C ATOM 0 HA PRO A 63 -7.769 -4.894 10.266 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.876 -5.750 10.053 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -6.214 -6.645 10.746 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -5.183 -7.373 8.392 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.909 -7.486 8.675 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.383 -5.406 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.933 -6.139 6.745 1.00 0.00 H new ATOM 902 N GLU A 64 -6.298 -3.419 11.680 1.00 0.00 N ATOM 903 CA GLU A 64 -5.701 -2.292 12.398 1.00 0.00 C ATOM 904 C GLU A 64 -4.394 -2.697 13.093 1.00 0.00 C ATOM 905 O GLU A 64 -4.040 -2.146 14.140 1.00 0.00 O ATOM 906 CB GLU A 64 -6.694 -1.736 13.426 1.00 0.00 C ATOM 907 CG GLU A 64 -7.508 -0.559 12.910 1.00 0.00 C ATOM 908 CD GLU A 64 -6.697 0.720 12.827 1.00 0.00 C ATOM 909 OE1 GLU A 64 -6.548 1.397 13.865 1.00 0.00 O ATOM 910 OE2 GLU A 64 -6.208 1.043 11.724 1.00 0.00 O ATOM 0 H GLU A 64 -6.837 -4.054 12.269 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.466 -1.517 11.668 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -7.374 -2.532 13.730 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.147 -1.427 14.317 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.902 -0.800 11.923 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.365 -0.400 13.565 1.00 0.00 H new ATOM 917 N GLY A 65 -3.674 -3.652 12.500 1.00 0.00 N ATOM 918 CA GLY A 65 -2.414 -4.105 13.069 1.00 0.00 C ATOM 919 C GLY A 65 -1.255 -3.946 12.103 1.00 0.00 C ATOM 920 O GLY A 65 -0.943 -2.830 11.684 1.00 0.00 O ATOM 0 H GLY A 65 -3.943 -4.120 11.634 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.206 -3.542 13.979 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.504 -5.153 13.356 1.00 0.00 H new ATOM 924 N GLN A 66 -0.620 -5.061 11.747 1.00 0.00 N ATOM 925 CA GLN A 66 0.511 -5.041 10.821 1.00 0.00 C ATOM 926 C GLN A 66 0.249 -5.927 9.606 1.00 0.00 C ATOM 927 O GLN A 66 -0.568 -6.850 9.660 1.00 0.00 O ATOM 928 CB GLN A 66 1.800 -5.495 11.518 1.00 0.00 C ATOM 929 CG GLN A 66 1.607 -6.643 12.501 1.00 0.00 C ATOM 930 CD GLN A 66 1.686 -6.207 13.956 1.00 0.00 C ATOM 931 OE1 GLN A 66 2.109 -6.973 14.821 1.00 0.00 O ATOM 932 NE2 GLN A 66 1.276 -4.973 14.240 1.00 0.00 N ATOM 0 H GLN A 66 -0.869 -5.990 12.086 1.00 0.00 H new ATOM 0 HA GLN A 66 0.633 -4.012 10.484 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.522 -5.798 10.760 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.232 -4.646 12.048 1.00 0.00 H new ATOM 0 HG2 GLN A 66 0.638 -7.108 12.320 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.365 -7.403 12.315 1.00 0.00 H new ATOM 0 HE21 GLN A 66 0.931 -4.366 13.496 1.00 0.00 H new ATOM 0 HE22 GLN A 66 1.306 -4.634 15.202 1.00 0.00 H new ATOM 941 N TRP A 67 0.952 -5.639 8.513 1.00 0.00 N ATOM 942 CA TRP A 67 0.810 -6.407 7.281 1.00 0.00 C ATOM 943 C TRP A 67 2.129 -7.072 6.894 1.00 0.00 C ATOM 944 O TRP A 67 3.115 -6.390 6.611 1.00 0.00 O ATOM 945 CB TRP A 67 0.327 -5.509 6.136 1.00 0.00 C ATOM 946 CG TRP A 67 -0.100 -6.283 4.925 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.996 -7.311 4.890 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.354 -6.101 3.576 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.131 -7.779 3.608 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.314 -7.053 2.781 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.256 -5.226 2.963 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.106 -7.155 1.409 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.459 -5.328 1.600 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.781 -6.286 0.836 1.00 0.00 C ATOM 0 H TRP A 67 1.627 -4.877 8.457 1.00 0.00 H new ATOM 0 HA TRP A 67 0.067 -7.185 7.460 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.508 -4.902 6.485 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.126 -4.822 5.858 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.523 -7.700 5.748 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.741 -8.543 3.317 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.784 -4.484 3.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.626 -7.894 0.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 2.153 -4.657 1.115 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.962 -6.340 -0.227 1.00 0.00 H new ATOM 965 N LEU A 68 2.133 -8.405 6.877 1.00 0.00 N ATOM 966 CA LEU A 68 3.323 -9.172 6.510 1.00 0.00 C ATOM 967 C LEU A 68 3.074 -9.936 5.211 1.00 0.00 C ATOM 968 O LEU A 68 2.362 -10.943 5.206 1.00 0.00 O ATOM 969 CB LEU A 68 3.709 -10.170 7.615 1.00 0.00 C ATOM 970 CG LEU A 68 4.369 -9.581 8.875 1.00 0.00 C ATOM 971 CD1 LEU A 68 5.856 -9.356 8.643 1.00 0.00 C ATOM 972 CD2 LEU A 68 3.694 -8.287 9.304 1.00 0.00 C ATOM 0 H LEU A 68 1.323 -8.977 7.114 1.00 0.00 H new ATOM 0 HA LEU A 68 4.143 -8.466 6.376 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.810 -10.705 7.920 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.389 -10.907 7.187 1.00 0.00 H new ATOM 0 HG LEU A 68 4.246 -10.303 9.682 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.306 -8.939 9.544 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.335 -10.306 8.404 1.00 0.00 H new ATOM 0 HD13 LEU A 68 5.994 -8.662 7.814 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.185 -7.899 10.196 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.769 -7.554 8.501 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.644 -8.480 9.523 1.00 0.00 H new ATOM 984 N CYS A 69 3.662 -9.459 4.113 1.00 0.00 N ATOM 985 CA CYS A 69 3.504 -10.104 2.813 1.00 0.00 C ATOM 986 C CYS A 69 3.954 -11.566 2.871 1.00 0.00 C ATOM 987 O CYS A 69 4.622 -11.986 3.818 1.00 0.00 O ATOM 988 CB CYS A 69 4.279 -9.341 1.731 1.00 0.00 C ATOM 989 SG CYS A 69 6.086 -9.316 1.965 1.00 0.00 S ATOM 0 H CYS A 69 4.252 -8.627 4.100 1.00 0.00 H new ATOM 0 HA CYS A 69 2.446 -10.085 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.058 -9.787 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.916 -8.314 1.699 1.00 0.00 H new ATOM 0 HG CYS A 69 6.367 -9.593 3.204 1.00 0.00 H new ATOM 994 N ARG A 70 3.563 -12.341 1.863 1.00 0.00 N ATOM 995 CA ARG A 70 3.895 -13.767 1.797 1.00 0.00 C ATOM 996 C ARG A 70 5.397 -14.048 1.935 1.00 0.00 C ATOM 997 O ARG A 70 5.781 -15.163 2.290 1.00 0.00 O ATOM 998 CB ARG A 70 3.387 -14.370 0.485 1.00 0.00 C ATOM 999 CG ARG A 70 2.610 -15.664 0.673 1.00 0.00 C ATOM 1000 CD ARG A 70 2.367 -16.374 -0.653 1.00 0.00 C ATOM 1001 NE ARG A 70 2.293 -17.827 -0.492 1.00 0.00 N ATOM 1002 CZ ARG A 70 1.270 -18.466 0.085 1.00 0.00 C ATOM 1003 NH1 ARG A 70 0.228 -17.788 0.557 1.00 0.00 N ATOM 1004 NH2 ARG A 70 1.293 -19.791 0.188 1.00 0.00 N ATOM 0 H ARG A 70 3.012 -12.005 1.073 1.00 0.00 H new ATOM 0 HA ARG A 70 3.399 -14.234 2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.750 -13.642 -0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 70 4.236 -14.557 -0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.160 -16.324 1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.654 -15.448 1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.439 -16.010 -1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.169 -16.127 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 70 3.070 -18.387 -0.842 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.204 -16.771 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -0.547 -18.285 0.995 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.089 -20.317 -0.172 1.00 0.00 H new ATOM 0 HH22 ARG A 70 0.514 -20.282 0.628 1.00 0.00 H new ATOM 1018 N HIS A 71 6.246 -13.057 1.658 1.00 0.00 N ATOM 1019 CA HIS A 71 7.689 -13.255 1.753 1.00 0.00 C ATOM 1020 C HIS A 71 8.140 -13.269 3.202 1.00 0.00 C ATOM 1021 O HIS A 71 8.941 -14.114 3.606 1.00 0.00 O ATOM 1022 CB HIS A 71 8.434 -12.159 0.986 1.00 0.00 C ATOM 1023 CG HIS A 71 8.083 -12.097 -0.470 1.00 0.00 C ATOM 1024 ND1 HIS A 71 8.102 -10.927 -1.200 1.00 0.00 N ATOM 1025 CD2 HIS A 71 7.702 -13.070 -1.333 1.00 0.00 C ATOM 1026 CE1 HIS A 71 7.748 -11.182 -2.449 1.00 0.00 C ATOM 1027 NE2 HIS A 71 7.500 -12.475 -2.553 1.00 0.00 N ATOM 0 H HIS A 71 5.962 -12.121 1.370 1.00 0.00 H new ATOM 0 HA HIS A 71 7.924 -14.221 1.307 1.00 0.00 H new ATOM 0 HB2 HIS A 71 8.216 -11.195 1.445 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.507 -12.324 1.085 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.580 -14.118 -1.103 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.674 -10.457 -3.246 1.00 0.00 H new ATOM 0 HE2 HIS A 71 7.206 -12.955 -3.404 1.00 0.00 H new ATOM 1036 N CYS A 72 7.629 -12.326 3.980 1.00 0.00 N ATOM 1037 CA CYS A 72 7.987 -12.224 5.382 1.00 0.00 C ATOM 1038 C CYS A 72 7.179 -13.185 6.243 1.00 0.00 C ATOM 1039 O CYS A 72 7.742 -13.899 7.072 1.00 0.00 O ATOM 1040 CB CYS A 72 7.818 -10.798 5.861 1.00 0.00 C ATOM 1041 SG CYS A 72 6.172 -10.094 5.564 1.00 0.00 S ATOM 0 H CYS A 72 6.964 -11.621 3.661 1.00 0.00 H new ATOM 0 HA CYS A 72 9.035 -12.507 5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.028 -10.760 6.930 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.561 -10.172 5.368 1.00 0.00 H new ATOM 0 HG CYS A 72 5.532 -10.834 4.708 1.00 0.00 H new