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 9:sc= 1.77 USER MOD Set 1.2: A 48 CYS SG : rot 157:sc= -1.12 USER MOD Set 1.3: A 69 CYS SG : rot -21:sc= 1.03 USER MOD Set 1.4: A 72 CYS SG : rot -145:sc= -5.43 USER MOD Set 2.1: A 28 CYS SG : rot 161:sc= 0.348 USER MOD Set 2.2: A 31 CYS SG : rot -52:sc= 0.234 USER MOD Set 2.3: A 40 ASN : amide:sc= -0.185 X(o=-4.4,f=-4.3) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -1.46 X(o=-4.4,f=-4.3) USER MOD Set 2.5: A 56 CYS SG : rot 135:sc= -3.37 USER MOD Set 3.1: A 5 GLN : amide:sc= -1.03 K(o=-1,f=-0.38) USER MOD Set 3.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -132:sc= 0.902 (180deg=0.0711) USER MOD Single : A 3 THR OG1 : rot 120:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 38:sc= 0.0944 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -127:sc= 0 (180deg=-0.058) 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= -0.407 X(o=-0.41,f=-0.0097) 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= -0.319 X(o=-0.32,f=-0.088) USER MOD Single : A 71 HIS : no HD1:sc= -0.047 X(o=-0.047,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.573 -2.561 9.276 1.00 0.00 N ATOM 2 CA ALA A 1 -1.167 -2.428 7.849 1.00 0.00 C ATOM 3 C ALA A 1 -1.172 -0.967 7.406 1.00 0.00 C ATOM 4 O ALA A 1 -2.199 -0.289 7.481 1.00 0.00 O ATOM 5 CB ALA A 1 -2.085 -3.250 6.954 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.899 -3.178 9.773 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.578 -1.623 9.724 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.526 -2.975 9.329 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.150 -2.808 7.756 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.774 -3.141 5.915 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.029 -4.300 7.241 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.111 -2.898 7.064 1.00 0.00 H new ATOM 13 N ARG A 2 -0.018 -0.491 6.938 1.00 0.00 N ATOM 14 CA ARG A 2 0.111 0.890 6.480 1.00 0.00 C ATOM 15 C ARG A 2 -0.590 1.079 5.135 1.00 0.00 C ATOM 16 O ARG A 2 -0.154 0.540 4.116 1.00 0.00 O ATOM 17 CB ARG A 2 1.588 1.284 6.362 1.00 0.00 C ATOM 18 CG ARG A 2 2.160 1.891 7.636 1.00 0.00 C ATOM 19 CD ARG A 2 2.366 0.842 8.722 1.00 0.00 C ATOM 20 NE ARG A 2 2.957 -0.391 8.201 1.00 0.00 N ATOM 21 CZ ARG A 2 4.215 -0.490 7.765 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.036 0.556 7.825 1.00 0.00 N ATOM 23 NH2 ARG A 2 4.656 -1.642 7.274 1.00 0.00 N ATOM 0 H ARG A 2 0.838 -1.041 6.867 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.366 1.537 7.217 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.171 0.402 6.096 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.701 1.998 5.546 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.111 2.374 7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.487 2.666 8.003 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.011 1.250 9.500 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.408 0.614 9.189 1.00 0.00 H new ATOM 0 HE ARG A 2 2.372 -1.226 8.169 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.706 1.442 8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.996 0.471 7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.034 -2.449 7.230 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.617 -1.720 6.940 1.00 0.00 H new ATOM 37 N THR A 3 -1.681 1.843 5.145 1.00 0.00 N ATOM 38 CA THR A 3 -2.449 2.104 3.931 1.00 0.00 C ATOM 39 C THR A 3 -2.351 3.576 3.537 1.00 0.00 C ATOM 40 O THR A 3 -2.690 4.461 4.325 1.00 0.00 O ATOM 41 CB THR A 3 -3.920 1.712 4.130 1.00 0.00 C ATOM 42 OG1 THR A 3 -4.034 0.587 4.989 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.635 1.371 2.838 1.00 0.00 C ATOM 0 H THR A 3 -2.053 2.292 5.982 1.00 0.00 H new ATOM 0 HA THR A 3 -2.029 1.499 3.128 1.00 0.00 H new ATOM 0 HB THR A 3 -4.390 2.593 4.566 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.563 0.830 5.778 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.669 1.104 3.054 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.615 2.234 2.172 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.136 0.530 2.357 1.00 0.00 H new ATOM 51 N LYS A 4 -1.883 3.833 2.315 1.00 0.00 N ATOM 52 CA LYS A 4 -1.739 5.198 1.817 1.00 0.00 C ATOM 53 C LYS A 4 -2.749 5.478 0.707 1.00 0.00 C ATOM 54 O LYS A 4 -2.768 4.788 -0.315 1.00 0.00 O ATOM 55 CB LYS A 4 -0.314 5.435 1.304 1.00 0.00 C ATOM 56 CG LYS A 4 0.606 6.096 2.323 1.00 0.00 C ATOM 57 CD LYS A 4 1.150 7.420 1.813 1.00 0.00 C ATOM 58 CE LYS A 4 2.349 7.887 2.626 1.00 0.00 C ATOM 59 NZ LYS A 4 2.866 9.205 2.156 1.00 0.00 N ATOM 0 H LYS A 4 -1.597 3.112 1.653 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.933 5.882 2.643 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.118 4.480 1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.359 6.058 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.061 6.260 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.435 5.426 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.438 7.316 0.767 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.366 8.176 1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.067 7.962 3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.143 7.143 2.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.682 9.485 2.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.159 9.128 1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.118 9.922 2.242 1.00 0.00 H new ATOM 73 N GLN A 5 -3.592 6.494 0.913 1.00 0.00 N ATOM 74 CA GLN A 5 -4.607 6.866 -0.073 1.00 0.00 C ATOM 75 C GLN A 5 -4.253 8.183 -0.756 1.00 0.00 C ATOM 76 O GLN A 5 -3.963 9.181 -0.094 1.00 0.00 O ATOM 77 CB GLN A 5 -5.984 6.975 0.593 1.00 0.00 C ATOM 78 CG GLN A 5 -7.110 7.323 -0.374 1.00 0.00 C ATOM 79 CD GLN A 5 -8.351 6.474 -0.163 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.771 6.238 0.970 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.947 6.010 -1.258 1.00 0.00 N ATOM 0 H GLN A 5 -3.591 7.072 1.753 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.639 6.084 -0.832 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.217 6.029 1.081 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.940 7.734 1.374 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.371 8.375 -0.257 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.757 7.194 -1.397 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.566 6.230 -2.178 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.785 5.435 -1.177 1.00 0.00 H new ATOM 90 N THR A 6 -4.283 8.177 -2.088 1.00 0.00 N ATOM 91 CA THR A 6 -3.968 9.368 -2.873 1.00 0.00 C ATOM 92 C THR A 6 -5.060 9.645 -3.904 1.00 0.00 C ATOM 93 O THR A 6 -5.404 8.773 -4.705 1.00 0.00 O ATOM 94 CB THR A 6 -2.617 9.198 -3.574 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.562 7.964 -4.271 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.442 9.240 -2.623 1.00 0.00 C ATOM 0 H THR A 6 -4.523 7.358 -2.647 1.00 0.00 H new ATOM 0 HA THR A 6 -3.913 10.218 -2.193 1.00 0.00 H new ATOM 0 HB THR A 6 -2.540 10.041 -4.260 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.435 7.777 -4.674 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.516 9.114 -3.183 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.426 10.200 -2.107 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.536 8.437 -1.892 1.00 0.00 H new ATOM 355 N ALA A 26 4.327 5.123 -1.854 1.00 0.00 N ATOM 356 CA ALA A 26 4.560 3.717 -2.191 1.00 0.00 C ATOM 357 C ALA A 26 4.360 3.481 -3.688 1.00 0.00 C ATOM 358 O ALA A 26 3.790 4.323 -4.384 1.00 0.00 O ATOM 359 CB ALA A 26 3.638 2.810 -1.385 1.00 0.00 C ATOM 0 HA ALA A 26 5.592 3.474 -1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.827 1.770 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.826 2.953 -0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.600 3.058 -1.606 1.00 0.00 H new ATOM 365 N VAL A 27 4.824 2.332 -4.179 1.00 0.00 N ATOM 366 CA VAL A 27 4.685 1.996 -5.594 1.00 0.00 C ATOM 367 C VAL A 27 4.044 0.621 -5.770 1.00 0.00 C ATOM 368 O VAL A 27 4.644 -0.401 -5.431 1.00 0.00 O ATOM 369 CB VAL A 27 6.044 2.028 -6.326 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.480 3.466 -6.580 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.108 1.274 -5.537 1.00 0.00 C ATOM 0 H VAL A 27 5.297 1.622 -3.620 1.00 0.00 H new ATOM 0 HA VAL A 27 4.037 2.753 -6.036 1.00 0.00 H new ATOM 0 HB VAL A 27 5.923 1.529 -7.287 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.440 3.469 -7.097 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.734 3.969 -7.196 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.578 3.990 -5.629 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.055 1.312 -6.075 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.229 1.735 -4.557 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.802 0.235 -5.414 1.00 0.00 H new ATOM 381 N CYS A 28 2.818 0.605 -6.291 1.00 0.00 N ATOM 382 CA CYS A 28 2.089 -0.641 -6.501 1.00 0.00 C ATOM 383 C CYS A 28 2.767 -1.515 -7.559 1.00 0.00 C ATOM 384 O CYS A 28 3.433 -1.010 -8.466 1.00 0.00 O ATOM 385 CB CYS A 28 0.642 -0.347 -6.897 1.00 0.00 C ATOM 386 SG CYS A 28 -0.281 -1.803 -7.487 1.00 0.00 S ATOM 0 H CYS A 28 2.310 1.443 -6.575 1.00 0.00 H new ATOM 0 HA CYS A 28 2.093 -1.195 -5.562 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.121 0.076 -6.038 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.638 0.413 -7.678 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.557 -1.569 -7.408 1.00 0.00 H new ATOM 391 N SER A 29 2.592 -2.830 -7.426 1.00 0.00 N ATOM 392 CA SER A 29 3.183 -3.791 -8.357 1.00 0.00 C ATOM 393 C SER A 29 2.169 -4.256 -9.403 1.00 0.00 C ATOM 394 O SER A 29 2.528 -4.474 -10.562 1.00 0.00 O ATOM 395 CB SER A 29 3.726 -5.002 -7.595 1.00 0.00 C ATOM 396 OG SER A 29 4.631 -4.605 -6.579 1.00 0.00 O ATOM 0 H SER A 29 2.043 -3.255 -6.679 1.00 0.00 H new ATOM 0 HA SER A 29 4.000 -3.288 -8.874 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.899 -5.557 -7.152 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.227 -5.677 -8.289 1.00 0.00 H new ATOM 0 HG SER A 29 4.961 -5.398 -6.107 1.00 0.00 H new ATOM 402 N ILE A 30 0.905 -4.408 -8.997 1.00 0.00 N ATOM 403 CA ILE A 30 -0.145 -4.846 -9.912 1.00 0.00 C ATOM 404 C ILE A 30 -0.423 -3.791 -10.987 1.00 0.00 C ATOM 405 O ILE A 30 -0.920 -4.116 -12.067 1.00 0.00 O ATOM 406 CB ILE A 30 -1.457 -5.160 -9.150 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.320 -6.470 -8.367 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.641 -5.234 -10.111 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.982 -6.273 -6.902 1.00 0.00 C ATOM 0 H ILE A 30 0.588 -4.234 -8.043 1.00 0.00 H new ATOM 0 HA ILE A 30 0.213 -5.756 -10.394 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.643 -4.350 -8.445 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.253 -7.028 -8.443 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.545 -7.080 -8.830 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.550 -5.456 -9.552 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.754 -4.279 -10.623 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.465 -6.021 -10.845 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.901 -7.244 -6.413 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.033 -5.743 -6.816 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.768 -5.690 -6.422 1.00 0.00 H new ATOM 421 N CYS A 31 -0.117 -2.532 -10.680 1.00 0.00 N ATOM 422 CA CYS A 31 -0.353 -1.440 -11.612 1.00 0.00 C ATOM 423 C CYS A 31 0.653 -0.306 -11.404 1.00 0.00 C ATOM 424 O CYS A 31 1.450 -0.335 -10.467 1.00 0.00 O ATOM 425 CB CYS A 31 -1.786 -0.930 -11.436 1.00 0.00 C ATOM 426 SG CYS A 31 -1.984 0.315 -10.117 1.00 0.00 S ATOM 0 H CYS A 31 0.295 -2.246 -9.792 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.220 -1.809 -12.629 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.124 -0.500 -12.379 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.437 -1.777 -11.220 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.469 -0.138 -9.012 1.00 0.00 H new ATOM 431 N MET A 32 0.604 0.695 -12.286 1.00 0.00 N ATOM 432 CA MET A 32 1.505 1.843 -12.203 1.00 0.00 C ATOM 433 C MET A 32 0.712 3.151 -12.226 1.00 0.00 C ATOM 434 O MET A 32 1.047 4.081 -12.964 1.00 0.00 O ATOM 435 CB MET A 32 2.515 1.812 -13.358 1.00 0.00 C ATOM 436 CG MET A 32 3.817 2.531 -13.051 1.00 0.00 C ATOM 437 SD MET A 32 5.057 2.306 -14.341 1.00 0.00 S ATOM 438 CE MET A 32 5.619 0.640 -13.994 1.00 0.00 C ATOM 0 H MET A 32 -0.052 0.732 -13.066 1.00 0.00 H new ATOM 0 HA MET A 32 2.050 1.786 -11.261 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.734 0.774 -13.609 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.060 2.264 -14.239 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.619 3.595 -12.925 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.214 2.167 -12.104 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.705 0.635 -13.896 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.169 0.290 -13.065 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.326 -0.020 -14.810 1.00 0.00 H new ATOM 524 N SER A 39 -9.136 7.909 -6.611 1.00 0.00 N ATOM 525 CA SER A 39 -8.366 7.635 -5.398 1.00 0.00 C ATOM 526 C SER A 39 -8.011 6.151 -5.295 1.00 0.00 C ATOM 527 O SER A 39 -8.745 5.295 -5.788 1.00 0.00 O ATOM 528 CB SER A 39 -9.153 8.073 -4.159 1.00 0.00 C ATOM 529 OG SER A 39 -10.165 7.134 -3.833 1.00 0.00 O ATOM 0 HA SER A 39 -7.439 8.205 -5.452 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.473 8.186 -3.315 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.604 9.049 -4.338 1.00 0.00 H new ATOM 0 HG SER A 39 -10.650 7.439 -3.038 1.00 0.00 H new ATOM 535 N ASN A 40 -6.883 5.856 -4.648 1.00 0.00 N ATOM 536 CA ASN A 40 -6.431 4.473 -4.477 1.00 0.00 C ATOM 537 C ASN A 40 -5.644 4.309 -3.178 1.00 0.00 C ATOM 538 O ASN A 40 -4.906 5.209 -2.775 1.00 0.00 O ATOM 539 CB ASN A 40 -5.567 4.039 -5.669 1.00 0.00 C ATOM 540 CG ASN A 40 -4.533 5.083 -6.060 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.694 5.785 -7.057 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.467 5.190 -5.273 1.00 0.00 N ATOM 0 H ASN A 40 -6.266 6.554 -4.234 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.315 3.837 -4.428 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.059 3.106 -5.423 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.212 3.835 -6.524 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.742 5.875 -5.487 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.374 4.587 -4.456 1.00 0.00 H new ATOM 549 N VAL A 41 -5.806 3.156 -2.528 1.00 0.00 N ATOM 550 CA VAL A 41 -5.106 2.878 -1.275 1.00 0.00 C ATOM 551 C VAL A 41 -4.050 1.790 -1.452 1.00 0.00 C ATOM 552 O VAL A 41 -4.377 0.628 -1.707 1.00 0.00 O ATOM 553 CB VAL A 41 -6.073 2.460 -0.141 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.914 3.643 0.313 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.963 1.301 -0.574 1.00 0.00 C ATOM 0 H VAL A 41 -6.414 2.402 -2.848 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.621 3.812 -0.992 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.471 2.122 0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.586 3.327 1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.261 4.434 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.499 4.018 -0.527 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.631 1.030 0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.553 1.599 -1.441 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.343 0.444 -0.835 1.00 0.00 H new ATOM 565 N ILE A 42 -2.782 2.169 -1.305 1.00 0.00 N ATOM 566 CA ILE A 42 -1.679 1.220 -1.434 1.00 0.00 C ATOM 567 C ILE A 42 -1.414 0.542 -0.090 1.00 0.00 C ATOM 568 O ILE A 42 -1.803 1.062 0.958 1.00 0.00 O ATOM 569 CB ILE A 42 -0.392 1.911 -1.945 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.598 0.871 -2.484 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.252 2.748 -0.846 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.310 1.312 -3.744 1.00 0.00 C ATOM 0 H ILE A 42 -2.494 3.125 -1.097 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.967 0.468 -2.169 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.667 2.581 -2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.339 0.653 -1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.064 -0.058 -2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.154 3.223 -1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.448 3.515 -0.515 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.511 2.106 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.994 0.528 -4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.577 1.502 -4.528 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.872 2.224 -3.544 1.00 0.00 H new ATOM 584 N LEU A 43 -0.766 -0.619 -0.120 1.00 0.00 N ATOM 585 CA LEU A 43 -0.478 -1.354 1.107 1.00 0.00 C ATOM 586 C LEU A 43 0.961 -1.829 1.148 1.00 0.00 C ATOM 587 O LEU A 43 1.408 -2.569 0.273 1.00 0.00 O ATOM 588 CB LEU A 43 -1.422 -2.548 1.245 1.00 0.00 C ATOM 589 CG LEU A 43 -2.878 -2.183 1.522 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.733 -3.432 1.622 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.984 -1.356 2.794 1.00 0.00 C ATOM 0 H LEU A 43 -0.433 -1.068 -0.973 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.633 -0.672 1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.377 -3.136 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.062 -3.187 2.052 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.248 -1.584 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.767 -3.150 1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.681 -3.985 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.366 -4.060 2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.028 -1.104 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.596 -1.931 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.404 -0.440 2.682 1.00 0.00 H new ATOM 603 N PHE A 44 1.675 -1.406 2.186 1.00 0.00 N ATOM 604 CA PHE A 44 3.071 -1.787 2.373 1.00 0.00 C ATOM 605 C PHE A 44 3.180 -2.882 3.425 1.00 0.00 C ATOM 606 O PHE A 44 2.523 -2.814 4.466 1.00 0.00 O ATOM 607 CB PHE A 44 3.894 -0.569 2.797 1.00 0.00 C ATOM 608 CG PHE A 44 5.210 -0.451 2.087 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.254 -0.159 0.734 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.400 -0.626 2.772 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.464 -0.042 0.077 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.613 -0.512 2.120 1.00 0.00 C ATOM 613 CZ PHE A 44 7.646 -0.221 0.772 1.00 0.00 C ATOM 0 H PHE A 44 1.307 -0.795 2.915 1.00 0.00 H new ATOM 0 HA PHE A 44 3.461 -2.167 1.429 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.311 0.334 2.614 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.074 -0.620 3.871 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.333 -0.021 0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.380 -0.854 3.827 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.487 0.189 -0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.535 -0.651 2.666 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.593 -0.133 0.260 1.00 0.00 H new ATOM 623 N CYS A 45 4.006 -3.896 3.161 1.00 0.00 N ATOM 624 CA CYS A 45 4.169 -4.994 4.110 1.00 0.00 C ATOM 625 C CYS A 45 4.861 -4.526 5.390 1.00 0.00 C ATOM 626 O CYS A 45 5.623 -3.556 5.380 1.00 0.00 O ATOM 627 CB CYS A 45 4.954 -6.146 3.486 1.00 0.00 C ATOM 628 SG CYS A 45 4.705 -7.725 4.355 1.00 0.00 S ATOM 0 H CYS A 45 4.564 -3.978 2.311 1.00 0.00 H new ATOM 0 HA CYS A 45 3.171 -5.349 4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.656 -6.260 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.016 -5.899 3.489 1.00 0.00 H new ATOM 0 HG CYS A 45 3.750 -7.594 5.227 1.00 0.00 H new ATOM 633 N ASP A 46 4.583 -5.221 6.493 1.00 0.00 N ATOM 634 CA ASP A 46 5.169 -4.879 7.788 1.00 0.00 C ATOM 635 C ASP A 46 6.556 -5.504 7.976 1.00 0.00 C ATOM 636 O ASP A 46 7.317 -5.071 8.843 1.00 0.00 O ATOM 637 CB ASP A 46 4.235 -5.303 8.924 1.00 0.00 C ATOM 638 CG ASP A 46 3.371 -4.154 9.418 1.00 0.00 C ATOM 639 OD1 ASP A 46 2.543 -3.648 8.628 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.522 -3.760 10.592 1.00 0.00 O ATOM 0 H ASP A 46 3.955 -6.025 6.515 1.00 0.00 H new ATOM 0 HA ASP A 46 5.294 -3.796 7.813 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.594 -6.115 8.581 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.827 -5.692 9.752 1.00 0.00 H new ATOM 645 N MET A 47 6.898 -6.499 7.151 1.00 0.00 N ATOM 646 CA MET A 47 8.206 -7.140 7.230 1.00 0.00 C ATOM 647 C MET A 47 8.833 -7.197 5.839 1.00 0.00 C ATOM 648 O MET A 47 9.814 -7.912 5.613 1.00 0.00 O ATOM 649 CB MET A 47 8.081 -8.551 7.812 1.00 0.00 C ATOM 650 CG MET A 47 7.951 -8.577 9.326 1.00 0.00 C ATOM 651 SD MET A 47 9.533 -8.820 10.158 1.00 0.00 S ATOM 652 CE MET A 47 9.574 -10.604 10.312 1.00 0.00 C ATOM 0 H MET A 47 6.287 -6.874 6.425 1.00 0.00 H new ATOM 0 HA MET A 47 8.846 -6.554 7.890 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.211 -9.040 7.373 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.955 -9.133 7.521 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.508 -7.641 9.664 1.00 0.00 H new ATOM 0 HG3 MET A 47 7.267 -9.376 9.614 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.496 -10.905 10.809 1.00 0.00 H new ATOM 0 HE2 MET A 47 8.719 -10.938 10.900 1.00 0.00 H new ATOM 0 HE3 MET A 47 9.532 -11.056 9.321 1.00 0.00 H new ATOM 662 N CYS A 48 8.242 -6.443 4.907 1.00 0.00 N ATOM 663 CA CYS A 48 8.700 -6.405 3.535 1.00 0.00 C ATOM 664 C CYS A 48 8.414 -5.038 2.905 1.00 0.00 C ATOM 665 O CYS A 48 7.904 -4.133 3.569 1.00 0.00 O ATOM 666 CB CYS A 48 7.993 -7.497 2.734 1.00 0.00 C ATOM 667 SG CYS A 48 7.986 -9.141 3.521 1.00 0.00 S ATOM 0 H CYS A 48 7.435 -5.847 5.092 1.00 0.00 H new ATOM 0 HA CYS A 48 9.777 -6.574 3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.962 -7.189 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.471 -7.579 1.758 1.00 0.00 H new ATOM 0 HG CYS A 48 7.002 -9.846 3.046 1.00 0.00 H new ATOM 672 N ASN A 49 8.728 -4.907 1.619 1.00 0.00 N ATOM 673 CA ASN A 49 8.490 -3.665 0.885 1.00 0.00 C ATOM 674 C ASN A 49 7.380 -3.839 -0.158 1.00 0.00 C ATOM 675 O ASN A 49 7.188 -2.975 -1.015 1.00 0.00 O ATOM 676 CB ASN A 49 9.777 -3.191 0.197 1.00 0.00 C ATOM 677 CG ASN A 49 10.981 -3.199 1.126 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.999 -3.821 0.829 1.00 0.00 O ATOM 679 ND2 ASN A 49 10.871 -2.506 2.256 1.00 0.00 N ATOM 0 H ASN A 49 9.150 -5.649 1.060 1.00 0.00 H new ATOM 0 HA ASN A 49 8.171 -2.913 1.606 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.982 -3.832 -0.661 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.627 -2.182 -0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 49 11.650 -2.477 2.914 1.00 0.00 H new ATOM 0 HD22 ASN A 49 10.008 -2.004 2.464 1.00 0.00 H new ATOM 686 N LEU A 50 6.653 -4.963 -0.088 1.00 0.00 N ATOM 687 CA LEU A 50 5.577 -5.237 -1.034 1.00 0.00 C ATOM 688 C LEU A 50 4.477 -4.184 -0.941 1.00 0.00 C ATOM 689 O LEU A 50 3.659 -4.202 -0.020 1.00 0.00 O ATOM 690 CB LEU A 50 4.988 -6.633 -0.792 1.00 0.00 C ATOM 691 CG LEU A 50 3.813 -7.007 -1.702 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.305 -7.743 -2.940 1.00 0.00 C ATOM 693 CD2 LEU A 50 2.799 -7.850 -0.946 1.00 0.00 C ATOM 0 H LEU A 50 6.794 -5.691 0.613 1.00 0.00 H new ATOM 0 HA LEU A 50 6.002 -5.200 -2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.779 -7.372 -0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.659 -6.697 0.245 1.00 0.00 H new ATOM 0 HG LEU A 50 3.323 -6.088 -2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.455 -7.999 -3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.991 -7.103 -3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.822 -8.654 -2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.972 -8.106 -1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.277 -8.764 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.420 -7.286 -0.094 1.00 0.00 H new ATOM 705 N ALA A 51 4.464 -3.271 -1.910 1.00 0.00 N ATOM 706 CA ALA A 51 3.465 -2.213 -1.956 1.00 0.00 C ATOM 707 C ALA A 51 2.440 -2.499 -3.047 1.00 0.00 C ATOM 708 O ALA A 51 2.765 -2.442 -4.231 1.00 0.00 O ATOM 709 CB ALA A 51 4.125 -0.862 -2.193 1.00 0.00 C ATOM 0 H ALA A 51 5.138 -3.245 -2.675 1.00 0.00 H new ATOM 0 HA ALA A 51 2.953 -2.182 -0.994 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.362 -0.085 -2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.824 -0.652 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.662 -0.881 -3.141 1.00 0.00 H new ATOM 715 N VAL A 52 1.210 -2.823 -2.649 1.00 0.00 N ATOM 716 CA VAL A 52 0.151 -3.121 -3.615 1.00 0.00 C ATOM 717 C VAL A 52 -1.210 -2.662 -3.105 1.00 0.00 C ATOM 718 O VAL A 52 -1.546 -2.881 -1.939 1.00 0.00 O ATOM 719 CB VAL A 52 0.078 -4.630 -3.942 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.232 -5.044 -4.844 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.062 -5.469 -2.670 1.00 0.00 C ATOM 0 H VAL A 52 0.923 -2.886 -1.672 1.00 0.00 H new ATOM 0 HA VAL A 52 0.403 -2.574 -4.523 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.856 -4.810 -4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.160 -6.110 -5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.186 -4.480 -5.776 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.178 -4.839 -4.342 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.010 -6.526 -2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.971 -5.281 -2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.807 -5.201 -2.068 1.00 0.00 H new ATOM 731 N HIS A 53 -2.007 -2.045 -3.980 1.00 0.00 N ATOM 732 CA HIS A 53 -3.342 -1.591 -3.590 1.00 0.00 C ATOM 733 C HIS A 53 -4.196 -2.785 -3.164 1.00 0.00 C ATOM 734 O HIS A 53 -4.132 -3.850 -3.780 1.00 0.00 O ATOM 735 CB HIS A 53 -4.046 -0.847 -4.735 1.00 0.00 C ATOM 736 CG HIS A 53 -3.269 0.301 -5.302 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.671 0.217 -6.534 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.040 1.533 -4.784 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.094 1.387 -6.743 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.292 2.217 -5.709 1.00 0.00 N ATOM 0 H HIS A 53 -1.756 -1.851 -4.949 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.223 -0.900 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.258 -1.556 -5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -5.006 -0.477 -4.375 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.380 1.904 -3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.535 1.642 -7.631 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.951 3.175 -5.626 1.00 0.00 H new ATOM 748 N GLN A 54 -5.000 -2.603 -2.116 1.00 0.00 N ATOM 749 CA GLN A 54 -5.871 -3.673 -1.627 1.00 0.00 C ATOM 750 C GLN A 54 -6.903 -4.078 -2.688 1.00 0.00 C ATOM 751 O GLN A 54 -7.465 -5.172 -2.630 1.00 0.00 O ATOM 752 CB GLN A 54 -6.586 -3.240 -0.342 1.00 0.00 C ATOM 753 CG GLN A 54 -7.514 -2.045 -0.519 1.00 0.00 C ATOM 754 CD GLN A 54 -8.942 -2.350 -0.109 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.860 -2.298 -0.927 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.139 -2.671 1.166 1.00 0.00 N ATOM 0 H GLN A 54 -5.067 -1.730 -1.592 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.244 -4.538 -1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.164 -4.081 0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.838 -2.997 0.413 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.141 -1.209 0.073 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.499 -1.729 -1.562 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.350 -2.703 1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.079 -2.886 1.498 1.00 0.00 H new ATOM 765 N GLU A 55 -7.124 -3.197 -3.667 1.00 0.00 N ATOM 766 CA GLU A 55 -8.058 -3.463 -4.757 1.00 0.00 C ATOM 767 C GLU A 55 -7.331 -4.151 -5.904 1.00 0.00 C ATOM 768 O GLU A 55 -7.928 -4.877 -6.697 1.00 0.00 O ATOM 769 CB GLU A 55 -8.690 -2.156 -5.243 1.00 0.00 C ATOM 770 CG GLU A 55 -10.166 -2.282 -5.585 1.00 0.00 C ATOM 771 CD GLU A 55 -10.399 -2.710 -7.021 1.00 0.00 C ATOM 772 OE1 GLU A 55 -9.775 -2.118 -7.928 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.206 -3.638 -7.240 1.00 0.00 O ATOM 0 H GLU A 55 -6.664 -2.288 -3.724 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.849 -4.119 -4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.568 -1.395 -4.472 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -8.150 -1.807 -6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.630 -3.006 -4.915 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.658 -1.325 -5.411 1.00 0.00 H new ATOM 780 N CYS A 56 -6.027 -3.902 -5.970 1.00 0.00 N ATOM 781 CA CYS A 56 -5.168 -4.464 -6.990 1.00 0.00 C ATOM 782 C CYS A 56 -4.828 -5.914 -6.667 1.00 0.00 C ATOM 783 O CYS A 56 -4.795 -6.768 -7.553 1.00 0.00 O ATOM 784 CB CYS A 56 -3.891 -3.633 -7.067 1.00 0.00 C ATOM 785 SG CYS A 56 -3.686 -2.713 -8.623 1.00 0.00 S ATOM 0 H CYS A 56 -5.539 -3.298 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.685 -4.444 -7.949 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.881 -2.926 -6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.034 -4.293 -6.934 1.00 0.00 H new ATOM 0 HG CYS A 56 -3.299 -1.500 -8.362 1.00 0.00 H new ATOM 790 N TYR A 57 -4.571 -6.180 -5.388 1.00 0.00 N ATOM 791 CA TYR A 57 -4.230 -7.524 -4.943 1.00 0.00 C ATOM 792 C TYR A 57 -5.481 -8.338 -4.614 1.00 0.00 C ATOM 793 O TYR A 57 -5.533 -9.541 -4.868 1.00 0.00 O ATOM 794 CB TYR A 57 -3.311 -7.463 -3.721 1.00 0.00 C ATOM 795 CG TYR A 57 -2.284 -8.574 -3.677 1.00 0.00 C ATOM 796 CD1 TYR A 57 -2.648 -9.872 -3.340 1.00 0.00 C ATOM 797 CD2 TYR A 57 -0.951 -8.322 -3.969 1.00 0.00 C ATOM 798 CE1 TYR A 57 -1.710 -10.887 -3.296 1.00 0.00 C ATOM 799 CE2 TYR A 57 -0.007 -9.330 -3.928 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.391 -10.610 -3.589 1.00 0.00 C ATOM 801 OH TYR A 57 0.546 -11.617 -3.544 1.00 0.00 O ATOM 0 H TYR A 57 -4.593 -5.482 -4.645 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.708 -8.021 -5.761 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.795 -6.503 -3.713 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.919 -7.506 -2.817 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -3.680 -10.092 -3.109 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.646 -7.320 -4.233 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.009 -11.891 -3.034 1.00 0.00 H new ATOM 0 HE2 TYR A 57 1.026 -9.116 -4.160 1.00 0.00 H new ATOM 0 HH TYR A 57 1.426 -11.255 -3.778 1.00 0.00 H new ATOM 811 N GLY A 58 -6.482 -7.672 -4.038 1.00 0.00 N ATOM 812 CA GLY A 58 -7.717 -8.345 -3.670 1.00 0.00 C ATOM 813 C GLY A 58 -7.781 -8.660 -2.187 1.00 0.00 C ATOM 814 O GLY A 58 -8.333 -9.689 -1.790 1.00 0.00 O ATOM 0 H GLY A 58 -6.458 -6.676 -3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.565 -7.717 -3.943 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.808 -9.270 -4.240 1.00 0.00 H new ATOM 818 N VAL A 59 -7.220 -7.771 -1.366 1.00 0.00 N ATOM 819 CA VAL A 59 -7.222 -7.953 0.083 1.00 0.00 C ATOM 820 C VAL A 59 -8.650 -7.902 0.625 1.00 0.00 C ATOM 821 O VAL A 59 -9.433 -7.036 0.233 1.00 0.00 O ATOM 822 CB VAL A 59 -6.371 -6.873 0.789 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.307 -7.128 2.287 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.969 -6.817 0.196 1.00 0.00 C ATOM 0 H VAL A 59 -6.759 -6.918 -1.682 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.786 -8.930 0.289 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.850 -5.907 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.703 -6.355 2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.314 -7.108 2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.858 -8.104 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.388 -6.050 0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.482 -7.784 0.320 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.032 -6.576 -0.865 1.00 0.00 H new ATOM 834 N PRO A 60 -9.012 -8.830 1.534 1.00 0.00 N ATOM 835 CA PRO A 60 -10.357 -8.877 2.117 1.00 0.00 C ATOM 836 C PRO A 60 -10.693 -7.613 2.905 1.00 0.00 C ATOM 837 O PRO A 60 -11.721 -6.979 2.664 1.00 0.00 O ATOM 838 CB PRO A 60 -10.320 -10.099 3.043 1.00 0.00 C ATOM 839 CG PRO A 60 -8.873 -10.355 3.298 1.00 0.00 C ATOM 840 CD PRO A 60 -8.147 -9.901 2.062 1.00 0.00 C ATOM 0 HA PRO A 60 -11.126 -8.944 1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -10.855 -9.905 3.973 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -10.796 -10.961 2.576 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -8.529 -9.808 4.176 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.692 -11.412 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.148 -9.533 2.295 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.028 -10.713 1.344 1.00 0.00 H new ATOM 848 N TYR A 61 -9.820 -7.246 3.844 1.00 0.00 N ATOM 849 CA TYR A 61 -10.029 -6.051 4.661 1.00 0.00 C ATOM 850 C TYR A 61 -8.697 -5.372 4.980 1.00 0.00 C ATOM 851 O TYR A 61 -7.657 -5.741 4.434 1.00 0.00 O ATOM 852 CB TYR A 61 -10.762 -6.408 5.964 1.00 0.00 C ATOM 853 CG TYR A 61 -11.850 -7.449 5.792 1.00 0.00 C ATOM 854 CD1 TYR A 61 -13.085 -7.114 5.254 1.00 0.00 C ATOM 855 CD2 TYR A 61 -11.631 -8.768 6.165 1.00 0.00 C ATOM 856 CE1 TYR A 61 -14.074 -8.065 5.094 1.00 0.00 C ATOM 857 CE2 TYR A 61 -12.615 -9.726 6.008 1.00 0.00 C ATOM 858 CZ TYR A 61 -13.833 -9.369 5.471 1.00 0.00 C ATOM 859 OH TYR A 61 -14.817 -10.321 5.309 1.00 0.00 O ATOM 0 H TYR A 61 -8.964 -7.758 4.057 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.645 -5.357 4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.035 -6.773 6.690 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -11.202 -5.502 6.381 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -13.276 -6.094 4.956 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -10.677 -9.050 6.585 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -15.031 -7.789 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -12.430 -10.748 6.304 1.00 0.00 H new ATOM 0 HH TYR A 61 -14.487 -11.189 5.622 1.00 0.00 H new ATOM 869 N ILE A 62 -8.734 -4.381 5.869 1.00 0.00 N ATOM 870 CA ILE A 62 -7.528 -3.653 6.259 1.00 0.00 C ATOM 871 C ILE A 62 -7.331 -3.691 7.777 1.00 0.00 C ATOM 872 O ILE A 62 -7.957 -2.928 8.511 1.00 0.00 O ATOM 873 CB ILE A 62 -7.573 -2.181 5.789 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.788 -2.105 4.275 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.290 -1.457 6.177 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.329 -0.770 3.807 1.00 0.00 C ATOM 0 H ILE A 62 -9.585 -4.064 6.333 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.689 -4.150 5.772 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.412 -1.690 6.283 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.841 -2.301 3.771 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.478 -2.893 3.974 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.339 -0.422 5.838 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.173 -1.479 7.261 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.438 -1.951 5.710 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.456 -0.788 2.725 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.291 -0.580 4.283 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.629 0.021 4.077 1.00 0.00 H new ATOM 888 N PRO A 63 -6.454 -4.592 8.264 1.00 0.00 N ATOM 889 CA PRO A 63 -6.175 -4.732 9.700 1.00 0.00 C ATOM 890 C PRO A 63 -5.370 -3.560 10.263 1.00 0.00 C ATOM 891 O PRO A 63 -4.591 -2.929 9.547 1.00 0.00 O ATOM 892 CB PRO A 63 -5.366 -6.027 9.778 1.00 0.00 C ATOM 893 CG PRO A 63 -4.710 -6.142 8.447 1.00 0.00 C ATOM 894 CD PRO A 63 -5.672 -5.548 7.456 1.00 0.00 C ATOM 0 HA PRO A 63 -7.091 -4.748 10.290 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.630 -5.986 10.581 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -6.009 -6.884 9.978 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.759 -5.610 8.434 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -4.496 -7.183 8.207 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.150 -5.050 6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.309 -6.311 7.009 1.00 0.00 H new ATOM 902 N GLU A 64 -5.560 -3.284 11.554 1.00 0.00 N ATOM 903 CA GLU A 64 -4.854 -2.191 12.223 1.00 0.00 C ATOM 904 C GLU A 64 -3.628 -2.703 12.985 1.00 0.00 C ATOM 905 O GLU A 64 -3.251 -2.146 14.019 1.00 0.00 O ATOM 906 CB GLU A 64 -5.801 -1.462 13.182 1.00 0.00 C ATOM 907 CG GLU A 64 -6.615 -0.360 12.521 1.00 0.00 C ATOM 908 CD GLU A 64 -7.760 -0.899 11.684 1.00 0.00 C ATOM 909 OE1 GLU A 64 -8.617 -1.618 12.241 1.00 0.00 O ATOM 910 OE2 GLU A 64 -7.802 -0.600 10.473 1.00 0.00 O ATOM 0 H GLU A 64 -6.198 -3.803 12.158 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.509 -1.495 11.458 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.482 -2.187 13.626 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.218 -1.032 13.996 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -7.013 0.303 13.289 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.960 0.241 11.890 1.00 0.00 H new ATOM 917 N GLY A 65 -3.005 -3.764 12.466 1.00 0.00 N ATOM 918 CA GLY A 65 -1.829 -4.326 13.108 1.00 0.00 C ATOM 919 C GLY A 65 -0.667 -4.484 12.146 1.00 0.00 C ATOM 920 O GLY A 65 -0.173 -3.497 11.598 1.00 0.00 O ATOM 0 H GLY A 65 -3.296 -4.242 11.613 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.528 -3.684 13.935 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.080 -5.298 13.534 1.00 0.00 H new ATOM 924 N GLN A 66 -0.232 -5.727 11.937 1.00 0.00 N ATOM 925 CA GLN A 66 0.878 -6.010 11.029 1.00 0.00 C ATOM 926 C GLN A 66 0.393 -6.752 9.786 1.00 0.00 C ATOM 927 O GLN A 66 -0.390 -7.699 9.881 1.00 0.00 O ATOM 928 CB GLN A 66 1.955 -6.847 11.731 1.00 0.00 C ATOM 929 CG GLN A 66 2.338 -6.342 13.115 1.00 0.00 C ATOM 930 CD GLN A 66 3.671 -5.615 13.125 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.772 -4.495 13.622 1.00 0.00 O ATOM 932 NE2 GLN A 66 4.699 -6.251 12.573 1.00 0.00 N ATOM 0 H GLN A 66 -0.631 -6.552 12.384 1.00 0.00 H new ATOM 0 HA GLN A 66 1.306 -5.054 10.727 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.601 -7.874 11.817 1.00 0.00 H new ATOM 0 HB3 GLN A 66 2.847 -6.868 11.105 1.00 0.00 H new ATOM 0 HG2 GLN A 66 1.560 -5.672 13.481 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.383 -7.184 13.805 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.568 -7.180 12.172 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.619 -5.810 12.550 1.00 0.00 H new ATOM 941 N TRP A 67 0.872 -6.321 8.621 1.00 0.00 N ATOM 942 CA TRP A 67 0.498 -6.949 7.358 1.00 0.00 C ATOM 943 C TRP A 67 1.645 -7.797 6.812 1.00 0.00 C ATOM 944 O TRP A 67 2.722 -7.279 6.518 1.00 0.00 O ATOM 945 CB TRP A 67 0.100 -5.886 6.327 1.00 0.00 C ATOM 946 CG TRP A 67 -0.572 -6.454 5.113 1.00 0.00 C ATOM 947 CD1 TRP A 67 -1.601 -7.352 5.090 1.00 0.00 C ATOM 948 CD2 TRP A 67 -0.263 -6.166 3.742 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.950 -7.640 3.793 1.00 0.00 N ATOM 950 CE2 TRP A 67 -1.143 -6.923 2.947 1.00 0.00 C ATOM 951 CE3 TRP A 67 0.673 -5.341 3.110 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -1.116 -6.880 1.555 1.00 0.00 C ATOM 953 CZ3 TRP A 67 0.698 -5.298 1.728 1.00 0.00 C ATOM 954 CH2 TRP A 67 -0.192 -6.062 0.965 1.00 0.00 C ATOM 0 H TRP A 67 1.520 -5.539 8.527 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.357 -7.599 7.546 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.568 -5.165 6.799 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.991 -5.340 6.017 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -2.072 -7.775 5.965 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.689 -8.282 3.506 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.364 -4.748 3.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.800 -7.471 0.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.416 -4.664 1.229 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.148 -6.005 -0.113 1.00 0.00 H new ATOM 965 N LEU A 68 1.401 -9.101 6.675 1.00 0.00 N ATOM 966 CA LEU A 68 2.408 -10.022 6.150 1.00 0.00 C ATOM 967 C LEU A 68 1.947 -10.593 4.811 1.00 0.00 C ATOM 968 O LEU A 68 0.983 -11.356 4.758 1.00 0.00 O ATOM 969 CB LEU A 68 2.670 -11.181 7.127 1.00 0.00 C ATOM 970 CG LEU A 68 3.443 -10.835 8.409 1.00 0.00 C ATOM 971 CD1 LEU A 68 4.925 -10.660 8.111 1.00 0.00 C ATOM 972 CD2 LEU A 68 2.879 -9.586 9.075 1.00 0.00 C ATOM 0 H LEU A 68 0.515 -9.542 6.920 1.00 0.00 H new ATOM 0 HA LEU A 68 3.333 -9.461 6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 68 1.710 -11.610 7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.220 -11.957 6.596 1.00 0.00 H new ATOM 0 HG LEU A 68 3.325 -11.666 9.104 1.00 0.00 H new ATOM 0 HD11 LEU A 68 5.455 -10.415 9.032 1.00 0.00 H new ATOM 0 HD12 LEU A 68 5.325 -11.586 7.697 1.00 0.00 H new ATOM 0 HD13 LEU A 68 5.058 -9.853 7.390 1.00 0.00 H new ATOM 0 HD21 LEU A 68 3.447 -9.368 9.979 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.952 -8.743 8.388 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.834 -9.753 9.335 1.00 0.00 H new ATOM 984 N CYS A 69 2.640 -10.227 3.735 1.00 0.00 N ATOM 985 CA CYS A 69 2.302 -10.715 2.406 1.00 0.00 C ATOM 986 C CYS A 69 2.418 -12.239 2.354 1.00 0.00 C ATOM 987 O CYS A 69 3.081 -12.849 3.192 1.00 0.00 O ATOM 988 CB CYS A 69 3.194 -10.067 1.339 1.00 0.00 C ATOM 989 SG CYS A 69 4.979 -10.392 1.531 1.00 0.00 S ATOM 0 H CYS A 69 3.439 -9.594 3.761 1.00 0.00 H new ATOM 0 HA CYS A 69 1.270 -10.438 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 69 2.878 -10.422 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.032 -8.989 1.356 1.00 0.00 H new ATOM 0 HG CYS A 69 5.229 -10.727 2.762 1.00 0.00 H new ATOM 994 N ARG A 70 1.746 -12.843 1.380 1.00 0.00 N ATOM 995 CA ARG A 70 1.737 -14.300 1.221 1.00 0.00 C ATOM 996 C ARG A 70 3.134 -14.927 1.311 1.00 0.00 C ATOM 997 O ARG A 70 3.263 -16.077 1.728 1.00 0.00 O ATOM 998 CB ARG A 70 1.093 -14.684 -0.111 1.00 0.00 C ATOM 999 CG ARG A 70 -0.324 -14.154 -0.281 1.00 0.00 C ATOM 1000 CD ARG A 70 -1.269 -15.230 -0.796 1.00 0.00 C ATOM 1001 NE ARG A 70 -2.388 -14.663 -1.548 1.00 0.00 N ATOM 1002 CZ ARG A 70 -3.391 -13.980 -0.990 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -3.430 -13.784 0.326 1.00 0.00 N ATOM 1004 NH2 ARG A 70 -4.362 -13.491 -1.755 1.00 0.00 N ATOM 0 H ARG A 70 1.195 -12.345 0.681 1.00 0.00 H new ATOM 0 HA ARG A 70 1.152 -14.694 2.052 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.712 -14.308 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 70 1.078 -15.770 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -0.688 -13.776 0.674 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -0.317 -13.313 -0.974 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -0.718 -15.922 -1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -1.653 -15.808 0.045 1.00 0.00 H new ATOM 0 HE ARG A 70 -2.403 -14.797 -2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -2.689 -14.157 0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -4.201 -13.261 0.741 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.339 -13.638 -2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.130 -12.969 -1.333 1.00 0.00 H new ATOM 1018 N HIS A 71 4.173 -14.190 0.918 1.00 0.00 N ATOM 1019 CA HIS A 71 5.531 -14.725 0.953 1.00 0.00 C ATOM 1020 C HIS A 71 6.054 -14.833 2.374 1.00 0.00 C ATOM 1021 O HIS A 71 6.623 -15.856 2.758 1.00 0.00 O ATOM 1022 CB HIS A 71 6.474 -13.854 0.116 1.00 0.00 C ATOM 1023 CG HIS A 71 6.278 -14.004 -1.362 1.00 0.00 C ATOM 1024 ND1 HIS A 71 5.939 -15.198 -1.962 1.00 0.00 N ATOM 1025 CD2 HIS A 71 6.374 -13.097 -2.365 1.00 0.00 C ATOM 1026 CE1 HIS A 71 5.836 -15.023 -3.267 1.00 0.00 C ATOM 1027 NE2 HIS A 71 6.094 -13.756 -3.537 1.00 0.00 N ATOM 0 H HIS A 71 4.101 -13.232 0.576 1.00 0.00 H new ATOM 0 HA HIS A 71 5.496 -15.728 0.528 1.00 0.00 H new ATOM 0 HB2 HIS A 71 6.327 -12.809 0.389 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.505 -14.107 0.365 1.00 0.00 H new ATOM 0 HD2 HIS A 71 6.624 -12.051 -2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 71 5.584 -15.785 -3.990 1.00 0.00 H new ATOM 0 HE2 HIS A 71 6.086 -13.335 -4.466 1.00 0.00 H new ATOM 1036 N CYS A 72 5.874 -13.774 3.151 1.00 0.00 N ATOM 1037 CA CYS A 72 6.349 -13.762 4.521 1.00 0.00 C ATOM 1038 C CYS A 72 5.381 -14.463 5.465 1.00 0.00 C ATOM 1039 O CYS A 72 5.803 -15.258 6.307 1.00 0.00 O ATOM 1040 CB CYS A 72 6.615 -12.341 4.973 1.00 0.00 C ATOM 1041 SG CYS A 72 5.156 -11.264 5.017 1.00 0.00 S ATOM 0 H CYS A 72 5.405 -12.918 2.855 1.00 0.00 H new ATOM 0 HA CYS A 72 7.285 -14.320 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 72 7.057 -12.369 5.969 1.00 0.00 H new ATOM 0 HB3 CYS A 72 7.356 -11.897 4.308 1.00 0.00 H new ATOM 0 HG CYS A 72 5.498 -10.056 4.678 1.00 0.00 H new