USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 32 CYS SG : rot 168:sc= -0.761 USER MOD Set 1.2: A 35 CYS SG : rot 180:sc= -0.48 USER MOD Set 1.3: A 51 HIS : no HE2:sc= -0.444 K(o=-3.1,f=-5.8) USER MOD Set 1.4: A 55 ASN :FLIP amide:sc= -0.343 F(o=-5.6!,f=-3.1) USER MOD Set 1.5: A 56 HIS :FLIP no HE2:sc= -1.07 F(o=-4.7!,f=-3.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.17 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 153:sc= -0.204 (180deg=-1.39) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc=-0.00826 X(o=-0.0083,f=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.439 K(o=-0.44,f=-2!) USER MOD Single : A 49 SER OG : rot 180:sc= -0.0332 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0217) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.283 -2.760 1.863 1.00 0.00 N ATOM 78 CA LYS A 9 -2.982 -1.821 0.789 1.00 0.00 C ATOM 79 C LYS A 9 -2.232 -0.605 1.323 1.00 0.00 C ATOM 80 O LYS A 9 -1.408 -0.015 0.624 1.00 0.00 O ATOM 81 CB LYS A 9 -4.273 -1.374 0.098 1.00 0.00 C ATOM 82 CG LYS A 9 -4.706 -2.291 -1.034 1.00 0.00 C ATOM 83 CD LYS A 9 -5.513 -1.541 -2.080 1.00 0.00 C ATOM 84 CE LYS A 9 -6.976 -1.427 -1.678 1.00 0.00 C ATOM 85 NZ LYS A 9 -7.626 -0.233 -2.286 1.00 0.00 N ATOM 0 HA LYS A 9 -2.346 -2.329 0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.072 -1.322 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.135 -0.366 -0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.827 -2.735 -1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.302 -3.111 -0.632 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.094 -0.544 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.437 -2.055 -3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.509 -2.327 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.051 -1.368 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.622 -0.190 -1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.134 0.628 -1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.577 -0.301 -3.323 1.00 0.00 H new ATOM 99 N VAL A 10 -2.522 -0.236 2.567 1.00 0.00 N ATOM 100 CA VAL A 10 -1.873 0.908 3.196 1.00 0.00 C ATOM 101 C VAL A 10 -0.363 0.869 2.983 1.00 0.00 C ATOM 102 O VAL A 10 0.251 1.877 2.634 1.00 0.00 O ATOM 103 CB VAL A 10 -2.166 0.959 4.707 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.633 -0.287 5.397 1.00 0.00 C ATOM 105 CG2 VAL A 10 -1.570 2.216 5.323 1.00 0.00 C ATOM 0 H VAL A 10 -3.202 -0.713 3.159 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.281 1.802 2.724 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.246 0.989 4.849 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.849 -0.233 6.464 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.112 -1.170 4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.555 -0.352 5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.787 2.236 6.391 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.491 2.219 5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.005 3.095 4.848 1.00 0.00 H new ATOM 115 N TRP A 11 0.228 -0.301 3.195 1.00 0.00 N ATOM 116 CA TRP A 11 1.666 -0.472 3.026 1.00 0.00 C ATOM 117 C TRP A 11 2.185 0.384 1.876 1.00 0.00 C ATOM 118 O TRP A 11 3.277 0.948 1.952 1.00 0.00 O ATOM 119 CB TRP A 11 2.000 -1.943 2.773 1.00 0.00 C ATOM 120 CG TRP A 11 1.925 -2.790 4.008 1.00 0.00 C ATOM 121 CD1 TRP A 11 1.045 -3.805 4.254 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.762 -2.693 5.165 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.284 -4.345 5.494 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.334 -3.681 6.073 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.834 -1.870 5.522 1.00 0.00 C ATOM 126 CZ2 TRP A 11 2.939 -3.865 7.313 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.434 -2.054 6.753 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.986 -3.045 7.637 1.00 0.00 C ATOM 0 H TRP A 11 -0.266 -1.145 3.484 1.00 0.00 H new ATOM 0 HA TRP A 11 2.155 -0.148 3.945 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.313 -2.341 2.026 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.003 -2.013 2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.274 -4.135 3.573 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.765 -5.115 5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.187 -1.104 4.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.594 -4.628 7.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.263 -1.423 7.039 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.476 -3.164 8.592 1.00 0.00 H new ATOM 139 N LYS A 12 1.396 0.479 0.812 1.00 0.00 N ATOM 140 CA LYS A 12 1.774 1.268 -0.355 1.00 0.00 C ATOM 141 C LYS A 12 2.196 2.675 0.055 1.00 0.00 C ATOM 142 O LYS A 12 3.307 3.112 -0.244 1.00 0.00 O ATOM 143 CB LYS A 12 0.610 1.341 -1.346 1.00 0.00 C ATOM 144 CG LYS A 12 0.800 2.387 -2.431 1.00 0.00 C ATOM 145 CD LYS A 12 1.550 1.822 -3.625 1.00 0.00 C ATOM 146 CE LYS A 12 3.056 1.908 -3.429 1.00 0.00 C ATOM 147 NZ LYS A 12 3.799 1.528 -4.663 1.00 0.00 N ATOM 0 H LYS A 12 0.489 0.019 0.733 1.00 0.00 H new ATOM 0 HA LYS A 12 2.621 0.779 -0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.480 0.365 -1.813 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.308 1.558 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.173 2.759 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.348 3.238 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.261 0.782 -3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.267 2.368 -4.525 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.327 2.923 -3.140 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.354 1.253 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.822 1.600 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.560 0.550 -4.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.535 2.169 -5.439 1.00 0.00 H new ATOM 161 N TYR A 13 1.302 3.380 0.741 1.00 0.00 N ATOM 162 CA TYR A 13 1.582 4.738 1.190 1.00 0.00 C ATOM 163 C TYR A 13 2.875 4.789 1.998 1.00 0.00 C ATOM 164 O TYR A 13 3.731 5.645 1.769 1.00 0.00 O ATOM 165 CB TYR A 13 0.420 5.269 2.032 1.00 0.00 C ATOM 166 CG TYR A 13 -0.848 5.494 1.240 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.992 6.611 0.426 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.902 4.591 1.306 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.150 6.821 -0.299 1.00 0.00 C ATOM 170 CE2 TYR A 13 -3.062 4.793 0.584 1.00 0.00 C ATOM 171 CZ TYR A 13 -3.181 5.909 -0.217 1.00 0.00 C ATOM 172 OH TYR A 13 -4.335 6.114 -0.937 1.00 0.00 O ATOM 0 H TYR A 13 0.378 3.033 0.998 1.00 0.00 H new ATOM 0 HA TYR A 13 1.701 5.368 0.308 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.215 4.565 2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.719 6.208 2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.186 7.327 0.359 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.813 3.716 1.933 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.247 7.695 -0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.871 4.081 0.646 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.961 5.379 -0.768 1.00 0.00 H new ATOM 182 N PHE A 14 3.011 3.866 2.944 1.00 0.00 N ATOM 183 CA PHE A 14 4.199 3.805 3.787 1.00 0.00 C ATOM 184 C PHE A 14 5.028 2.564 3.469 1.00 0.00 C ATOM 185 O PHE A 14 4.817 1.498 4.046 1.00 0.00 O ATOM 186 CB PHE A 14 3.802 3.801 5.265 1.00 0.00 C ATOM 187 CG PHE A 14 2.718 4.786 5.597 1.00 0.00 C ATOM 188 CD1 PHE A 14 2.929 6.147 5.443 1.00 0.00 C ATOM 189 CD2 PHE A 14 1.487 4.352 6.061 1.00 0.00 C ATOM 190 CE1 PHE A 14 1.934 7.056 5.748 1.00 0.00 C ATOM 191 CE2 PHE A 14 0.487 5.256 6.368 1.00 0.00 C ATOM 192 CZ PHE A 14 0.711 6.609 6.210 1.00 0.00 C ATOM 0 H PHE A 14 2.313 3.150 3.146 1.00 0.00 H new ATOM 0 HA PHE A 14 4.805 4.688 3.583 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.470 2.800 5.541 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.681 4.023 5.870 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.883 6.501 5.080 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.306 3.294 6.184 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.112 8.114 5.625 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.468 4.904 6.731 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.069 7.317 6.447 1.00 0.00 H new ATOM 202 N GLY A 15 5.973 2.712 2.545 1.00 0.00 N ATOM 203 CA GLY A 15 6.820 1.596 2.165 1.00 0.00 C ATOM 204 C GLY A 15 7.996 1.414 3.104 1.00 0.00 C ATOM 205 O GLY A 15 8.534 2.387 3.633 1.00 0.00 O ATOM 0 H GLY A 15 6.167 3.584 2.053 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.226 0.682 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.189 1.753 1.152 1.00 0.00 H new ATOM 435 N ILE A 30 7.773 1.916 10.834 1.00 0.00 N ATOM 436 CA ILE A 30 7.321 2.384 9.530 1.00 0.00 C ATOM 437 C ILE A 30 7.529 3.887 9.383 1.00 0.00 C ATOM 438 O ILE A 30 7.463 4.632 10.362 1.00 0.00 O ATOM 439 CB ILE A 30 5.834 2.057 9.298 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.560 0.583 9.602 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.434 2.393 7.869 1.00 0.00 C ATOM 442 CD1 ILE A 30 4.099 0.205 9.495 1.00 0.00 C ATOM 0 HA ILE A 30 7.919 1.862 8.783 1.00 0.00 H new ATOM 0 HB ILE A 30 5.234 2.665 9.974 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.138 -0.035 8.915 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.913 0.356 10.608 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.380 2.156 7.721 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.596 3.455 7.686 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.038 1.809 7.175 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.979 -0.854 9.724 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.517 0.797 10.202 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.746 0.400 8.482 1.00 0.00 H new ATOM 454 N TYR A 31 7.777 4.328 8.155 1.00 0.00 N ATOM 455 CA TYR A 31 7.995 5.743 7.880 1.00 0.00 C ATOM 456 C TYR A 31 7.270 6.168 6.606 1.00 0.00 C ATOM 457 O TYR A 31 6.975 5.343 5.741 1.00 0.00 O ATOM 458 CB TYR A 31 9.491 6.035 7.751 1.00 0.00 C ATOM 459 CG TYR A 31 10.046 5.749 6.374 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.839 6.634 5.322 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.778 4.595 6.124 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.344 6.377 4.063 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.288 4.330 4.868 1.00 0.00 C ATOM 464 CZ TYR A 31 11.068 5.224 3.840 1.00 0.00 C ATOM 465 OH TYR A 31 11.574 4.964 2.587 1.00 0.00 O ATOM 0 H TYR A 31 7.832 3.726 7.334 1.00 0.00 H new ATOM 0 HA TYR A 31 7.591 6.316 8.715 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.671 7.082 7.996 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.034 5.438 8.484 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.273 7.538 5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.951 3.893 6.926 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.173 7.075 3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.856 3.428 4.691 1.00 0.00 H new ATOM 0 HH TYR A 31 12.059 4.113 2.600 1.00 0.00 H new ATOM 475 N CYS A 32 6.987 7.462 6.499 1.00 0.00 N ATOM 476 CA CYS A 32 6.297 8.000 5.332 1.00 0.00 C ATOM 477 C CYS A 32 7.294 8.556 4.320 1.00 0.00 C ATOM 478 O CYS A 32 8.028 9.501 4.610 1.00 0.00 O ATOM 479 CB CYS A 32 5.316 9.095 5.754 1.00 0.00 C ATOM 480 SG CYS A 32 4.357 9.805 4.377 1.00 0.00 S ATOM 0 H CYS A 32 7.225 8.158 7.206 1.00 0.00 H new ATOM 0 HA CYS A 32 5.743 7.188 4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.625 8.685 6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.870 9.894 6.247 1.00 0.00 H new ATOM 0 HG CYS A 32 3.384 10.525 4.852 1.00 0.00 H new ATOM 485 N ARG A 33 7.314 7.964 3.130 1.00 0.00 N ATOM 486 CA ARG A 33 8.221 8.399 2.075 1.00 0.00 C ATOM 487 C ARG A 33 7.679 9.639 1.370 1.00 0.00 C ATOM 488 O ARG A 33 8.442 10.444 0.835 1.00 0.00 O ATOM 489 CB ARG A 33 8.434 7.274 1.060 1.00 0.00 C ATOM 490 CG ARG A 33 7.210 6.985 0.206 1.00 0.00 C ATOM 491 CD ARG A 33 7.556 6.102 -0.983 1.00 0.00 C ATOM 492 NE ARG A 33 6.641 6.307 -2.102 1.00 0.00 N ATOM 493 CZ ARG A 33 6.957 6.048 -3.366 1.00 0.00 C ATOM 494 NH1 ARG A 33 8.159 5.577 -3.670 1.00 0.00 N ATOM 495 NH2 ARG A 33 6.070 6.261 -4.330 1.00 0.00 N ATOM 0 H ARG A 33 6.712 7.182 2.873 1.00 0.00 H new ATOM 0 HA ARG A 33 9.177 8.651 2.533 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.267 7.537 0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.719 6.366 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.448 6.497 0.814 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.782 7.923 -0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.576 6.312 -1.306 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.527 5.056 -0.678 1.00 0.00 H new ATOM 0 HE ARG A 33 5.708 6.669 -1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.844 5.413 -2.932 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.398 5.379 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.145 6.624 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.314 6.062 -5.300 1.00 0.00 H new ATOM 509 N ILE A 34 6.359 9.785 1.373 1.00 0.00 N ATOM 510 CA ILE A 34 5.716 10.927 0.734 1.00 0.00 C ATOM 511 C ILE A 34 6.359 12.237 1.174 1.00 0.00 C ATOM 512 O ILE A 34 6.849 13.009 0.349 1.00 0.00 O ATOM 513 CB ILE A 34 4.210 10.976 1.053 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.521 9.701 0.562 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.574 12.205 0.421 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.156 9.477 1.175 1.00 0.00 C ATOM 0 H ILE A 34 5.714 9.127 1.810 1.00 0.00 H new ATOM 0 HA ILE A 34 5.848 10.803 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 34 4.085 11.042 2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.420 9.747 -0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.156 8.845 0.787 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.510 12.225 0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.049 13.104 0.814 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.707 12.168 -0.660 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.727 8.556 0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.252 9.399 2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.504 10.315 0.928 1.00 0.00 H new ATOM 528 N CYS A 35 6.357 12.483 2.480 1.00 0.00 N ATOM 529 CA CYS A 35 6.941 13.699 3.032 1.00 0.00 C ATOM 530 C CYS A 35 8.105 13.369 3.963 1.00 0.00 C ATOM 531 O CYS A 35 8.448 14.155 4.845 1.00 0.00 O ATOM 532 CB CYS A 35 5.881 14.502 3.787 1.00 0.00 C ATOM 533 SG CYS A 35 5.173 13.634 5.223 1.00 0.00 S ATOM 0 H CYS A 35 5.956 11.855 3.177 1.00 0.00 H new ATOM 0 HA CYS A 35 7.319 14.299 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.323 15.440 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.076 14.759 3.098 1.00 0.00 H new ATOM 0 HG CYS A 35 4.288 14.394 5.797 1.00 0.00 H new ATOM 538 N MET A 36 8.707 12.202 3.758 1.00 0.00 N ATOM 539 CA MET A 36 9.832 11.769 4.578 1.00 0.00 C ATOM 540 C MET A 36 9.512 11.915 6.062 1.00 0.00 C ATOM 541 O MET A 36 10.246 12.567 6.804 1.00 0.00 O ATOM 542 CB MET A 36 11.084 12.579 4.232 1.00 0.00 C ATOM 543 CG MET A 36 11.639 12.279 2.849 1.00 0.00 C ATOM 544 SD MET A 36 12.849 10.943 2.861 1.00 0.00 S ATOM 545 CE MET A 36 11.806 9.537 2.484 1.00 0.00 C ATOM 0 H MET A 36 8.435 11.540 3.032 1.00 0.00 H new ATOM 0 HA MET A 36 10.019 10.716 4.367 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.849 13.641 4.298 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.855 12.376 4.976 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.818 12.015 2.182 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.102 13.179 2.444 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.400 8.764 1.995 1.00 0.00 H new ATOM 0 HE2 MET A 36 11.383 9.140 3.407 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.000 9.850 1.820 1.00 0.00 H new ATOM 555 N ALA A 37 8.411 11.305 6.488 1.00 0.00 N ATOM 556 CA ALA A 37 7.994 11.367 7.883 1.00 0.00 C ATOM 557 C ALA A 37 8.231 10.034 8.586 1.00 0.00 C ATOM 558 O ALA A 37 8.799 9.109 8.005 1.00 0.00 O ATOM 559 CB ALA A 37 6.529 11.764 7.980 1.00 0.00 C ATOM 0 H ALA A 37 7.792 10.762 5.887 1.00 0.00 H new ATOM 0 HA ALA A 37 8.597 12.125 8.383 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.232 11.806 9.028 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.386 12.743 7.523 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.917 11.028 7.459 1.00 0.00 H new ATOM 565 N GLN A 38 7.792 9.943 9.837 1.00 0.00 N ATOM 566 CA GLN A 38 7.957 8.723 10.618 1.00 0.00 C ATOM 567 C GLN A 38 6.641 8.310 11.269 1.00 0.00 C ATOM 568 O GLN A 38 5.967 9.125 11.899 1.00 0.00 O ATOM 569 CB GLN A 38 9.030 8.921 11.690 1.00 0.00 C ATOM 570 CG GLN A 38 9.099 7.785 12.699 1.00 0.00 C ATOM 571 CD GLN A 38 10.300 7.892 13.617 1.00 0.00 C ATOM 572 OE1 GLN A 38 10.770 8.989 13.918 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.805 6.749 14.067 1.00 0.00 N ATOM 0 H GLN A 38 7.319 10.700 10.331 1.00 0.00 H new ATOM 0 HA GLN A 38 8.271 7.928 9.941 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.001 9.025 11.206 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.836 9.854 12.219 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.188 7.780 13.298 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.136 6.834 12.168 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.384 5.862 13.792 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.614 6.758 14.688 1.00 0.00 H new ATOM 582 N ILE A 39 6.281 7.041 11.110 1.00 0.00 N ATOM 583 CA ILE A 39 5.046 6.521 11.683 1.00 0.00 C ATOM 584 C ILE A 39 5.323 5.337 12.604 1.00 0.00 C ATOM 585 O ILE A 39 5.948 4.357 12.201 1.00 0.00 O ATOM 586 CB ILE A 39 4.058 6.083 10.587 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.751 7.253 9.649 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.778 5.548 11.210 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.757 7.410 8.530 1.00 0.00 C ATOM 0 H ILE A 39 6.827 6.354 10.589 1.00 0.00 H new ATOM 0 HA ILE A 39 4.600 7.331 12.260 1.00 0.00 H new ATOM 0 HB ILE A 39 4.517 5.284 10.004 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.760 7.112 9.218 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.719 8.175 10.230 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.090 5.243 10.422 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.011 4.690 11.841 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.314 6.327 11.815 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.477 8.258 7.905 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.747 7.582 8.952 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.773 6.503 7.925 1.00 0.00 H new ATOM 601 N ALA A 40 4.852 5.436 13.843 1.00 0.00 N ATOM 602 CA ALA A 40 5.045 4.372 14.821 1.00 0.00 C ATOM 603 C ALA A 40 4.019 3.260 14.632 1.00 0.00 C ATOM 604 O ALA A 40 2.813 3.504 14.664 1.00 0.00 O ATOM 605 CB ALA A 40 4.966 4.933 16.233 1.00 0.00 C ATOM 0 H ALA A 40 4.334 6.242 14.193 1.00 0.00 H new ATOM 0 HA ALA A 40 6.036 3.945 14.667 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.112 4.128 16.953 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.742 5.686 16.369 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.988 5.387 16.390 1.00 0.00 H new ATOM 611 N TYR A 41 4.506 2.040 14.435 1.00 0.00 N ATOM 612 CA TYR A 41 3.630 0.891 14.238 1.00 0.00 C ATOM 613 C TYR A 41 3.170 0.321 15.576 1.00 0.00 C ATOM 614 O TYR A 41 3.986 -0.024 16.430 1.00 0.00 O ATOM 615 CB TYR A 41 4.348 -0.191 13.430 1.00 0.00 C ATOM 616 CG TYR A 41 3.415 -1.217 12.828 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.322 -0.827 12.063 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.625 -2.577 13.024 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.466 -1.760 11.512 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.775 -3.517 12.475 1.00 0.00 C ATOM 621 CZ TYR A 41 1.697 -3.104 11.720 1.00 0.00 C ATOM 622 OH TYR A 41 0.847 -4.038 11.173 1.00 0.00 O ATOM 0 H TYR A 41 5.502 1.821 14.407 1.00 0.00 H new ATOM 0 HA TYR A 41 2.752 1.226 13.685 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.918 0.283 12.631 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.065 -0.699 14.075 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.139 0.224 11.897 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.467 -2.904 13.616 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.620 -1.439 10.922 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.953 -4.570 12.636 1.00 0.00 H new ATOM 0 HH TYR A 41 1.151 -4.938 11.414 1.00 0.00 H new ATOM 632 N SER A 42 1.856 0.224 15.750 1.00 0.00 N ATOM 633 CA SER A 42 1.285 -0.301 16.985 1.00 0.00 C ATOM 634 C SER A 42 0.212 -1.344 16.687 1.00 0.00 C ATOM 635 O SER A 42 -0.954 -1.010 16.481 1.00 0.00 O ATOM 636 CB SER A 42 0.691 0.835 17.820 1.00 0.00 C ATOM 637 OG SER A 42 0.698 0.511 19.200 1.00 0.00 O ATOM 0 H SER A 42 1.167 0.502 15.051 1.00 0.00 H new ATOM 0 HA SER A 42 2.084 -0.779 17.552 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.262 1.749 17.655 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.330 1.034 17.495 1.00 0.00 H new ATOM 0 HG SER A 42 0.315 1.253 19.712 1.00 0.00 H new ATOM 643 N GLY A 43 0.616 -2.610 16.666 1.00 0.00 N ATOM 644 CA GLY A 43 -0.322 -3.684 16.392 1.00 0.00 C ATOM 645 C GLY A 43 -0.617 -3.832 14.912 1.00 0.00 C ATOM 646 O GLY A 43 0.148 -4.458 14.180 1.00 0.00 O ATOM 0 H GLY A 43 1.576 -2.912 16.834 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.082 -4.621 16.774 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.252 -3.495 16.928 1.00 0.00 H new ATOM 650 N ASN A 44 -1.731 -3.256 14.472 1.00 0.00 N ATOM 651 CA ASN A 44 -2.127 -3.329 13.070 1.00 0.00 C ATOM 652 C ASN A 44 -1.831 -2.016 12.352 1.00 0.00 C ATOM 653 O ASN A 44 -1.263 -1.091 12.934 1.00 0.00 O ATOM 654 CB ASN A 44 -3.616 -3.662 12.956 1.00 0.00 C ATOM 655 CG ASN A 44 -3.927 -5.080 13.397 1.00 0.00 C ATOM 656 OD1 ASN A 44 -4.653 -5.295 14.367 1.00 0.00 O ATOM 657 ND2 ASN A 44 -3.376 -6.055 12.684 1.00 0.00 N ATOM 0 H ASN A 44 -2.375 -2.734 15.066 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.547 -4.120 12.595 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.190 -2.962 13.563 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.938 -3.527 11.923 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.548 -7.029 12.933 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.780 -5.830 11.887 1.00 0.00 H new ATOM 664 N THR A 45 -2.221 -1.941 11.083 1.00 0.00 N ATOM 665 CA THR A 45 -1.999 -0.742 10.285 1.00 0.00 C ATOM 666 C THR A 45 -3.128 0.263 10.476 1.00 0.00 C ATOM 667 O THR A 45 -3.678 0.785 9.506 1.00 0.00 O ATOM 668 CB THR A 45 -1.874 -1.080 8.787 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.080 -1.698 8.323 1.00 0.00 O ATOM 670 CG2 THR A 45 -0.694 -2.006 8.537 1.00 0.00 C ATOM 0 H THR A 45 -2.692 -2.697 10.586 1.00 0.00 H new ATOM 0 HA THR A 45 -1.063 -0.301 10.630 1.00 0.00 H new ATOM 0 HB THR A 45 -1.708 -0.152 8.240 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.994 -1.908 7.370 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.627 -2.230 7.472 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.225 -1.520 8.865 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.834 -2.932 9.095 1.00 0.00 H new ATOM 678 N SER A 46 -3.470 0.532 11.732 1.00 0.00 N ATOM 679 CA SER A 46 -4.537 1.473 12.050 1.00 0.00 C ATOM 680 C SER A 46 -4.021 2.909 12.021 1.00 0.00 C ATOM 681 O SER A 46 -4.501 3.737 11.249 1.00 0.00 O ATOM 682 CB SER A 46 -5.130 1.160 13.425 1.00 0.00 C ATOM 683 OG SER A 46 -6.429 1.711 13.557 1.00 0.00 O ATOM 0 H SER A 46 -3.023 0.111 12.546 1.00 0.00 H new ATOM 0 HA SER A 46 -5.316 1.369 11.295 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.173 0.080 13.569 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.481 1.560 14.204 1.00 0.00 H new ATOM 0 HG SER A 46 -6.787 1.496 14.443 1.00 0.00 H new ATOM 689 N ASN A 47 -3.039 3.195 12.870 1.00 0.00 N ATOM 690 CA ASN A 47 -2.457 4.530 12.944 1.00 0.00 C ATOM 691 C ASN A 47 -1.881 4.948 11.594 1.00 0.00 C ATOM 692 O ASN A 47 -1.974 6.111 11.200 1.00 0.00 O ATOM 693 CB ASN A 47 -1.364 4.574 14.013 1.00 0.00 C ATOM 694 CG ASN A 47 -0.887 5.986 14.295 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.491 6.713 13.384 1.00 0.00 O ATOM 696 ND2 ASN A 47 -0.923 6.381 15.562 1.00 0.00 N ATOM 0 H ASN A 47 -2.630 2.520 13.516 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.248 5.230 13.214 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.742 4.131 14.934 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.519 3.966 13.690 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.615 7.321 15.812 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.259 5.745 16.285 1.00 0.00 H new ATOM 703 N LEU A 48 -1.287 3.991 10.889 1.00 0.00 N ATOM 704 CA LEU A 48 -0.696 4.259 9.583 1.00 0.00 C ATOM 705 C LEU A 48 -1.553 5.239 8.788 1.00 0.00 C ATOM 706 O LEU A 48 -1.092 6.315 8.408 1.00 0.00 O ATOM 707 CB LEU A 48 -0.531 2.955 8.799 1.00 0.00 C ATOM 708 CG LEU A 48 0.800 2.226 8.981 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.963 3.198 8.857 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.839 1.515 10.326 1.00 0.00 C ATOM 0 H LEU A 48 -1.202 3.023 11.200 1.00 0.00 H new ATOM 0 HA LEU A 48 0.285 4.708 9.740 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.335 2.278 9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.661 3.173 7.739 1.00 0.00 H new ATOM 0 HG LEU A 48 0.893 1.478 8.194 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.902 2.661 8.989 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.946 3.662 7.871 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.875 3.970 9.622 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.794 1.001 10.438 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.723 2.245 11.127 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.028 0.789 10.377 1.00 0.00 H new ATOM 722 N SER A 49 -2.803 4.859 8.541 1.00 0.00 N ATOM 723 CA SER A 49 -3.724 5.703 7.790 1.00 0.00 C ATOM 724 C SER A 49 -3.901 7.056 8.473 1.00 0.00 C ATOM 725 O SER A 49 -4.024 8.087 7.811 1.00 0.00 O ATOM 726 CB SER A 49 -5.081 5.011 7.646 1.00 0.00 C ATOM 727 OG SER A 49 -6.031 5.873 7.044 1.00 0.00 O ATOM 0 H SER A 49 -3.201 3.972 8.850 1.00 0.00 H new ATOM 0 HA SER A 49 -3.301 5.868 6.799 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.971 4.109 7.044 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.439 4.698 8.627 1.00 0.00 H new ATOM 0 HG SER A 49 -6.889 5.407 6.962 1.00 0.00 H new ATOM 733 N TYR A 50 -3.911 7.044 9.801 1.00 0.00 N ATOM 734 CA TYR A 50 -4.075 8.269 10.575 1.00 0.00 C ATOM 735 C TYR A 50 -3.105 9.347 10.102 1.00 0.00 C ATOM 736 O TYR A 50 -3.466 10.519 9.991 1.00 0.00 O ATOM 737 CB TYR A 50 -3.857 7.990 12.064 1.00 0.00 C ATOM 738 CG TYR A 50 -4.343 9.101 12.966 1.00 0.00 C ATOM 739 CD1 TYR A 50 -5.681 9.193 13.330 1.00 0.00 C ATOM 740 CD2 TYR A 50 -3.464 10.060 13.455 1.00 0.00 C ATOM 741 CE1 TYR A 50 -6.129 10.207 14.153 1.00 0.00 C ATOM 742 CE2 TYR A 50 -3.904 11.077 14.280 1.00 0.00 C ATOM 743 CZ TYR A 50 -5.237 11.147 14.626 1.00 0.00 C ATOM 744 OH TYR A 50 -5.680 12.158 15.448 1.00 0.00 O ATOM 0 H TYR A 50 -3.808 6.200 10.364 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.093 8.629 10.424 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.370 7.066 12.331 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.794 7.827 12.243 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.383 8.459 12.963 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.419 10.009 13.186 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.173 10.264 14.425 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.207 11.814 14.652 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.926 12.734 15.693 1.00 0.00 H new ATOM 754 N HIS A 51 -1.870 8.941 9.823 1.00 0.00 N ATOM 755 CA HIS A 51 -0.846 9.871 9.359 1.00 0.00 C ATOM 756 C HIS A 51 -1.368 10.724 8.207 1.00 0.00 C ATOM 757 O HIS A 51 -1.194 11.943 8.195 1.00 0.00 O ATOM 758 CB HIS A 51 0.404 9.108 8.919 1.00 0.00 C ATOM 759 CG HIS A 51 1.386 9.951 8.166 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.467 10.563 8.765 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.447 10.282 6.855 1.00 0.00 C ATOM 762 CE1 HIS A 51 3.150 11.235 7.855 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.552 11.080 6.688 1.00 0.00 N ATOM 0 H HIS A 51 -1.554 7.975 9.910 1.00 0.00 H new ATOM 0 HA HIS A 51 -0.587 10.531 10.187 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.894 8.692 9.799 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.105 8.267 8.294 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.703 10.506 9.756 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.756 9.976 6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 51 4.045 11.812 8.035 1.00 0.00 H new ATOM 771 N LEU A 52 -2.007 10.075 7.240 1.00 0.00 N ATOM 772 CA LEU A 52 -2.555 10.774 6.082 1.00 0.00 C ATOM 773 C LEU A 52 -3.678 11.719 6.497 1.00 0.00 C ATOM 774 O LEU A 52 -3.591 12.929 6.291 1.00 0.00 O ATOM 775 CB LEU A 52 -3.073 9.769 5.053 1.00 0.00 C ATOM 776 CG LEU A 52 -2.148 8.593 4.738 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.959 7.363 4.359 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.179 8.959 3.624 1.00 0.00 C ATOM 0 H LEU A 52 -2.159 9.066 7.234 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.756 11.364 5.634 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.024 9.372 5.409 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.278 10.303 4.125 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.570 8.361 5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.284 6.536 4.138 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.611 7.088 5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.564 7.583 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.529 8.110 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.739 9.219 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.574 9.811 3.933 1.00 0.00 H new ATOM 790 N GLU A 53 -4.729 11.158 7.085 1.00 0.00 N ATOM 791 CA GLU A 53 -5.869 11.952 7.531 1.00 0.00 C ATOM 792 C GLU A 53 -5.410 13.126 8.392 1.00 0.00 C ATOM 793 O GLU A 53 -6.122 14.120 8.537 1.00 0.00 O ATOM 794 CB GLU A 53 -6.849 11.080 8.318 1.00 0.00 C ATOM 795 CG GLU A 53 -8.061 11.839 8.831 1.00 0.00 C ATOM 796 CD GLU A 53 -9.052 10.941 9.546 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.608 10.035 10.281 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.272 11.145 9.371 1.00 0.00 O ATOM 0 H GLU A 53 -4.816 10.158 7.264 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.373 12.346 6.649 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.186 10.261 7.682 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.326 10.633 9.163 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.732 12.625 9.511 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.559 12.329 7.994 1.00 0.00 H new ATOM 805 N LYS A 54 -4.217 13.003 8.963 1.00 0.00 N ATOM 806 CA LYS A 54 -3.661 14.052 9.809 1.00 0.00 C ATOM 807 C LYS A 54 -2.744 14.969 9.007 1.00 0.00 C ATOM 808 O LYS A 54 -2.672 16.170 9.265 1.00 0.00 O ATOM 809 CB LYS A 54 -2.889 13.436 10.978 1.00 0.00 C ATOM 810 CG LYS A 54 -1.914 14.398 11.637 1.00 0.00 C ATOM 811 CD LYS A 54 -2.635 15.413 12.508 1.00 0.00 C ATOM 812 CE LYS A 54 -2.767 14.923 13.942 1.00 0.00 C ATOM 813 NZ LYS A 54 -1.484 15.040 14.688 1.00 0.00 N ATOM 0 H LYS A 54 -3.616 12.186 8.855 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.487 14.646 10.200 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.599 13.083 11.726 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.341 12.564 10.621 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.202 13.838 12.243 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.340 14.918 10.870 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.091 16.358 12.494 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.625 15.609 12.097 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.538 15.499 14.453 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.094 13.883 13.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.433 14.294 15.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.688 14.937 14.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.434 15.971 15.148 1.00 0.00 H new ATOM 827 N ASN A 55 -2.045 14.395 8.032 1.00 0.00 N ATOM 828 CA ASN A 55 -1.133 15.162 7.192 1.00 0.00 C ATOM 829 C ASN A 55 -1.674 15.283 5.770 1.00 0.00 C ATOM 830 O ASN A 55 -1.946 16.383 5.289 1.00 0.00 O ATOM 831 CB ASN A 55 0.248 14.505 7.170 1.00 0.00 C ATOM 832 CG ASN A 55 0.978 14.649 8.491 1.00 0.00 C ATOM 833 OD1 ASN A 55 1.541 13.550 8.979 1.00 0.00 O flip ATOM 834 ND2 ASN A 55 1.036 15.736 9.066 1.00 0.00 N flip ATOM 0 H ASN A 55 -2.093 13.402 7.805 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.045 16.163 7.615 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.140 13.447 6.931 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.847 14.952 6.376 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.589 16.555 8.655 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.531 15.817 9.954 1.00 0.00 H new ATOM 841 N HIS A 56 -1.829 14.143 5.104 1.00 0.00 N ATOM 842 CA HIS A 56 -2.339 14.120 3.737 1.00 0.00 C ATOM 843 C HIS A 56 -3.849 13.899 3.725 1.00 0.00 C ATOM 844 O HIS A 56 -4.342 12.803 3.995 1.00 0.00 O ATOM 845 CB HIS A 56 -1.645 13.024 2.930 1.00 0.00 C ATOM 846 CG HIS A 56 -0.150 13.099 2.979 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.743 12.464 3.774 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.591 13.907 2.143 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.994 12.893 3.405 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.875 13.763 2.419 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.609 13.224 5.488 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.127 15.086 3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.964 12.051 3.304 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.970 13.088 1.892 1.00 0.00 H new ATOM 0 HD1 HIS A 56 0.527 11.792 4.510 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.185 14.556 1.381 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.924 12.571 3.849 1.00 0.00 H new ATOM 858 N PRO A 57 -4.601 14.962 3.404 1.00 0.00 N ATOM 859 CA PRO A 57 -6.065 14.908 3.349 1.00 0.00 C ATOM 860 C PRO A 57 -6.571 14.074 2.177 1.00 0.00 C ATOM 861 O PRO A 57 -7.542 13.331 2.307 1.00 0.00 O ATOM 862 CB PRO A 57 -6.467 16.375 3.175 1.00 0.00 C ATOM 863 CG PRO A 57 -5.286 17.018 2.534 1.00 0.00 C ATOM 864 CD PRO A 57 -4.080 16.298 3.071 1.00 0.00 C ATOM 0 HA PRO A 57 -6.489 14.438 4.236 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.356 16.471 2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.698 16.839 4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.338 16.936 1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.244 18.081 2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.281 16.245 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.670 16.799 3.948 1.00 0.00 H new ATOM 872 N GLU A 58 -5.905 14.204 1.034 1.00 0.00 N ATOM 873 CA GLU A 58 -6.289 13.461 -0.161 1.00 0.00 C ATOM 874 C GLU A 58 -5.942 11.982 -0.017 1.00 0.00 C ATOM 875 O GLU A 58 -6.827 11.128 0.027 1.00 0.00 O ATOM 876 CB GLU A 58 -5.594 14.042 -1.394 1.00 0.00 C ATOM 877 CG GLU A 58 -5.962 15.489 -1.676 1.00 0.00 C ATOM 878 CD GLU A 58 -7.289 15.623 -2.397 1.00 0.00 C ATOM 879 OE1 GLU A 58 -8.337 15.389 -1.759 1.00 0.00 O ATOM 880 OE2 GLU A 58 -7.280 15.963 -3.599 1.00 0.00 O ATOM 0 H GLU A 58 -5.098 14.816 0.910 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.368 13.552 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.515 13.970 -1.260 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.848 13.435 -2.263 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.006 16.039 -0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.178 15.949 -2.277 1.00 0.00 H new ATOM 887 N GLU A 59 -4.647 11.688 0.055 1.00 0.00 N ATOM 888 CA GLU A 59 -4.184 10.312 0.192 1.00 0.00 C ATOM 889 C GLU A 59 -5.119 9.510 1.091 1.00 0.00 C ATOM 890 O GLU A 59 -5.428 8.352 0.809 1.00 0.00 O ATOM 891 CB GLU A 59 -2.763 10.284 0.760 1.00 0.00 C ATOM 892 CG GLU A 59 -1.715 10.830 -0.194 1.00 0.00 C ATOM 893 CD GLU A 59 -1.557 9.977 -1.438 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.388 10.113 -2.360 1.00 0.00 O ATOM 895 OE2 GLU A 59 -0.603 9.173 -1.488 1.00 0.00 O ATOM 0 H GLU A 59 -3.901 12.383 0.021 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.181 9.856 -0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.738 10.863 1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.505 9.257 1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.988 11.844 -0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.757 10.894 0.322 1.00 0.00 H new ATOM 902 N PHE A 60 -5.567 10.133 2.176 1.00 0.00 N ATOM 903 CA PHE A 60 -6.466 9.478 3.118 1.00 0.00 C ATOM 904 C PHE A 60 -7.763 9.060 2.431 1.00 0.00 C ATOM 905 O PHE A 60 -8.262 7.954 2.643 1.00 0.00 O ATOM 906 CB PHE A 60 -6.775 10.409 4.293 1.00 0.00 C ATOM 907 CG PHE A 60 -7.708 9.807 5.305 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.375 8.633 5.961 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.916 10.416 5.601 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.232 8.077 6.892 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.777 9.865 6.531 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.434 8.695 7.179 1.00 0.00 C ATOM 0 H PHE A 60 -5.322 11.091 2.424 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.969 8.583 3.493 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.842 10.680 4.787 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.213 11.331 3.910 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.436 8.147 5.743 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.189 11.333 5.099 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.962 7.160 7.395 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.717 10.349 6.751 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.104 8.264 7.908 1.00 0.00 H new ATOM 922 N CYS A 61 -8.305 9.953 1.610 1.00 0.00 N ATOM 923 CA CYS A 61 -9.545 9.678 0.892 1.00 0.00 C ATOM 924 C CYS A 61 -9.444 8.371 0.113 1.00 0.00 C ATOM 925 O CYS A 61 -10.201 7.432 0.357 1.00 0.00 O ATOM 926 CB CYS A 61 -9.873 10.830 -0.059 1.00 0.00 C ATOM 927 SG CYS A 61 -11.453 10.648 -0.919 1.00 0.00 S ATOM 0 H CYS A 61 -7.906 10.873 1.425 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.347 9.581 1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.884 11.762 0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.077 10.915 -0.798 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.643 11.671 -1.698 1.00 0.00 H new ATOM 933 N GLU A 62 -8.505 8.319 -0.827 1.00 0.00 N ATOM 934 CA GLU A 62 -8.308 7.128 -1.644 1.00 0.00 C ATOM 935 C GLU A 62 -8.447 5.862 -0.803 1.00 0.00 C ATOM 936 O GLU A 62 -9.257 4.987 -1.108 1.00 0.00 O ATOM 937 CB GLU A 62 -6.931 7.162 -2.311 1.00 0.00 C ATOM 938 CG GLU A 62 -6.883 8.019 -3.565 1.00 0.00 C ATOM 939 CD GLU A 62 -7.729 7.455 -4.690 1.00 0.00 C ATOM 940 OE1 GLU A 62 -7.274 6.499 -5.352 1.00 0.00 O ATOM 941 OE2 GLU A 62 -8.846 7.970 -4.908 1.00 0.00 O ATOM 0 H GLU A 62 -7.869 9.088 -1.041 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.077 7.117 -2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.199 7.538 -1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.634 6.144 -2.565 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.227 9.025 -3.326 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.850 8.107 -3.901 1.00 0.00 H new ATOM 948 N PHE A 63 -7.651 5.773 0.257 1.00 0.00 N ATOM 949 CA PHE A 63 -7.683 4.615 1.142 1.00 0.00 C ATOM 950 C PHE A 63 -9.015 4.532 1.881 1.00 0.00 C ATOM 951 O PHE A 63 -9.508 3.443 2.175 1.00 0.00 O ATOM 952 CB PHE A 63 -6.532 4.683 2.148 1.00 0.00 C ATOM 953 CG PHE A 63 -6.629 3.657 3.241 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.536 3.813 4.277 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.814 2.537 3.232 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.628 2.870 5.284 1.00 0.00 C ATOM 957 CE2 PHE A 63 -5.902 1.591 4.236 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.809 1.758 5.264 1.00 0.00 C ATOM 0 H PHE A 63 -6.976 6.489 0.524 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.570 3.719 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.589 4.550 1.618 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.509 5.677 2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.178 4.681 4.298 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.102 2.401 2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.340 3.003 6.085 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.262 0.722 4.217 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.878 1.021 6.050 1.00 0.00 H new ATOM 968 N VAL A 64 -9.592 5.691 2.180 1.00 0.00 N ATOM 969 CA VAL A 64 -10.868 5.751 2.884 1.00 0.00 C ATOM 970 C VAL A 64 -12.035 5.789 1.905 1.00 0.00 C ATOM 971 O VAL A 64 -12.622 6.843 1.660 1.00 0.00 O ATOM 972 CB VAL A 64 -10.943 6.985 3.804 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.210 6.946 4.646 1.00 0.00 C ATOM 974 CG2 VAL A 64 -9.708 7.067 4.688 1.00 0.00 C ATOM 0 H VAL A 64 -9.196 6.602 1.946 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.937 4.849 3.491 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.975 7.879 3.182 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -12.246 7.825 5.290 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.082 6.939 3.992 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.211 6.046 5.261 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.778 7.944 5.331 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -9.641 6.170 5.304 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.818 7.145 4.063 1.00 0.00 H new