USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 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 NoAdj-H: A 536 HIS HE2 : A 536 HIS NE2 : A 602 ZNZN :(H bumps) USER MOD Set 1.1: A 520 LYS NZ :NH3+ -125:sc= 0.936 (180deg=0.171) USER MOD Set 1.2: A 543 SER OG : rot 180:sc= 0.918 USER MOD Set 2.1: A 516 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 529 GLN : amide:sc= -3.13! C(o=-3.1!,f=-7.7!) USER MOD Single : A 503 SER OG : rot -27:sc= 0.367 USER MOD Single : A 506 ASN : amide:sc= -0.514 X(o=-0.51,f=-0.4!) USER MOD Single : A 512 MET CE :methyl 163:sc= -0.125 (180deg=-0.512) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= -2.37 X(o=-2.4,f=-2.3!) USER MOD Single : A 522 ASN : amide:sc= -0.867 K(o=-0.87,f=-2.6!) USER MOD Single : A 523 TYR OH : rot 180:sc= 0 USER MOD Single : A 525 SER OG : rot 180:sc= 0 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -0.546 K(o=-0.55,f=-4.8!) USER MOD Single : A 538 HIS :FLIP no HD1:sc= -0.83 F(o=-1.5,f=-0.83) USER MOD Single : A 542 GLN : amide:sc= 0.923 K(o=0.92,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -8.064 -0.730 -0.180 1.00 0.95 N ATOM 2 CA SER A 503 -7.579 -1.968 0.366 1.00 0.77 C ATOM 3 C SER A 503 -6.128 -2.134 -0.033 1.00 0.65 C ATOM 4 O SER A 503 -5.409 -1.139 -0.142 1.00 0.91 O ATOM 5 CB SER A 503 -8.441 -3.125 -0.142 1.00 0.84 C ATOM 6 OG SER A 503 -8.725 -2.985 -1.527 1.00 1.32 O ATOM 0 HA SER A 503 -7.643 -1.963 1.454 1.00 0.77 H new ATOM 0 HB2 SER A 503 -7.926 -4.070 0.033 1.00 0.84 H new ATOM 0 HB3 SER A 503 -9.374 -3.162 0.421 1.00 0.84 H new ATOM 0 HG SER A 503 -8.711 -2.036 -1.770 1.00 1.32 H new ATOM 12 N CYS A 504 -5.676 -3.360 -0.230 1.00 0.45 N ATOM 13 CA CYS A 504 -4.360 -3.549 -0.782 1.00 0.34 C ATOM 14 C CYS A 504 -4.331 -2.929 -2.167 1.00 0.38 C ATOM 15 O CYS A 504 -5.124 -3.294 -3.039 1.00 0.47 O ATOM 16 CB CYS A 504 -3.951 -5.028 -0.870 1.00 0.25 C ATOM 17 SG CYS A 504 -2.202 -5.223 -1.363 1.00 0.27 S ATOM 0 H CYS A 504 -6.190 -4.215 -0.020 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.644 -3.068 -0.115 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.112 -5.507 0.096 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.590 -5.539 -1.590 1.00 0.25 H new ATOM 22 N VAL A 505 -3.425 -1.988 -2.367 1.00 0.38 N ATOM 23 CA VAL A 505 -3.244 -1.364 -3.668 1.00 0.44 C ATOM 24 C VAL A 505 -2.528 -2.348 -4.607 1.00 0.50 C ATOM 25 O VAL A 505 -1.943 -1.969 -5.622 1.00 0.63 O ATOM 26 CB VAL A 505 -2.453 -0.031 -3.538 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.483 0.763 -4.838 1.00 0.54 C ATOM 28 CG2 VAL A 505 -3.011 0.807 -2.395 1.00 0.45 C ATOM 0 H VAL A 505 -2.800 -1.637 -1.642 1.00 0.38 H new ATOM 0 HA VAL A 505 -4.219 -1.120 -4.090 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.414 -0.280 -3.322 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.921 1.688 -4.712 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -2.034 0.172 -5.636 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.515 0.998 -5.097 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.447 1.737 -2.316 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -4.060 1.034 -2.588 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.926 0.251 -1.461 1.00 0.45 H new ATOM 38 N ASN A 506 -2.597 -3.629 -4.261 1.00 0.50 N ATOM 39 CA ASN A 506 -1.850 -4.654 -4.984 1.00 0.58 C ATOM 40 C ASN A 506 -2.637 -5.967 -5.114 1.00 0.57 C ATOM 41 O ASN A 506 -2.600 -6.603 -6.170 1.00 0.67 O ATOM 42 CB ASN A 506 -0.511 -4.909 -4.286 1.00 0.59 C ATOM 43 CG ASN A 506 0.534 -5.537 -5.192 1.00 0.74 C ATOM 44 OD1 ASN A 506 0.219 -6.257 -6.138 1.00 1.40 O ATOM 45 ND2 ASN A 506 1.796 -5.266 -4.906 1.00 1.28 N ATOM 0 H ASN A 506 -3.160 -3.982 -3.487 1.00 0.50 H new ATOM 0 HA ASN A 506 -1.676 -4.282 -5.994 1.00 0.58 H new ATOM 0 HB2 ASN A 506 -0.126 -3.965 -3.900 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.676 -5.561 -3.428 1.00 0.59 H new ATOM 0 HD21 ASN A 506 2.544 -5.658 -5.478 1.00 1.28 H new ATOM 0 HD22 ASN A 506 2.022 -4.665 -4.114 1.00 1.28 H new ATOM 52 N CYS A 507 -3.372 -6.372 -4.075 1.00 0.50 N ATOM 53 CA CYS A 507 -4.062 -7.662 -4.128 1.00 0.56 C ATOM 54 C CYS A 507 -5.494 -7.584 -3.604 1.00 0.65 C ATOM 55 O CYS A 507 -6.443 -7.513 -4.386 1.00 0.81 O ATOM 56 CB CYS A 507 -3.320 -8.743 -3.341 1.00 0.60 C ATOM 57 SG CYS A 507 -1.557 -8.426 -3.079 1.00 0.54 S ATOM 0 H CYS A 507 -3.503 -5.844 -3.212 1.00 0.50 H new ATOM 0 HA CYS A 507 -4.084 -7.928 -5.185 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.801 -8.859 -2.370 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.429 -9.692 -3.866 1.00 0.60 H new ATOM 62 N GLY A 508 -5.644 -7.589 -2.278 1.00 0.66 N ATOM 63 CA GLY A 508 -6.946 -7.838 -1.694 1.00 0.84 C ATOM 64 C GLY A 508 -7.245 -7.043 -0.446 1.00 0.72 C ATOM 65 O GLY A 508 -7.688 -5.906 -0.517 1.00 1.20 O ATOM 0 H GLY A 508 -4.893 -7.426 -1.608 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.710 -7.618 -2.439 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -7.026 -8.899 -1.459 1.00 0.84 H new ATOM 69 N ARG A 509 -6.970 -7.671 0.693 1.00 0.81 N ATOM 70 CA ARG A 509 -7.407 -7.204 2.009 1.00 1.00 C ATOM 71 C ARG A 509 -7.068 -5.745 2.272 1.00 0.78 C ATOM 72 O ARG A 509 -6.166 -5.181 1.662 1.00 0.64 O ATOM 73 CB ARG A 509 -6.778 -8.072 3.080 1.00 1.37 C ATOM 74 CG ARG A 509 -7.248 -9.509 3.025 1.00 1.95 C ATOM 75 CD ARG A 509 -6.438 -10.373 3.958 1.00 2.44 C ATOM 76 NE ARG A 509 -6.600 -9.974 5.350 1.00 3.01 N ATOM 77 CZ ARG A 509 -5.593 -9.839 6.206 1.00 3.95 C ATOM 78 NH1 ARG A 509 -4.335 -9.968 5.788 1.00 4.43 N ATOM 79 NH2 ARG A 509 -5.849 -9.550 7.476 1.00 4.80 N ATOM 0 H ARG A 509 -6.428 -8.534 0.730 1.00 0.81 H new ATOM 0 HA ARG A 509 -8.494 -7.282 2.032 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -5.694 -8.045 2.972 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -7.011 -7.656 4.060 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -8.302 -9.562 3.296 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -7.162 -9.886 2.006 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -6.740 -11.414 3.842 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -5.385 -10.314 3.684 1.00 2.44 H new ATOM 0 HE ARG A 509 -7.544 -9.787 5.688 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -4.142 -10.171 4.807 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -3.565 -9.864 6.449 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -6.813 -9.433 7.788 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -5.082 -9.445 8.140 1.00 4.80 H new ATOM 93 N GLU A 510 -7.779 -5.166 3.234 1.00 0.87 N ATOM 94 CA GLU A 510 -7.703 -3.735 3.533 1.00 0.88 C ATOM 95 C GLU A 510 -6.411 -3.354 4.244 1.00 0.83 C ATOM 96 O GLU A 510 -6.325 -2.290 4.865 1.00 1.35 O ATOM 97 CB GLU A 510 -8.898 -3.338 4.389 1.00 1.08 C ATOM 98 CG GLU A 510 -10.224 -3.762 3.790 1.00 1.42 C ATOM 99 CD GLU A 510 -11.391 -3.484 4.707 1.00 2.04 C ATOM 100 OE1 GLU A 510 -11.894 -2.341 4.709 1.00 2.82 O ATOM 101 OE2 GLU A 510 -11.821 -4.405 5.429 1.00 2.18 O ATOM 0 H GLU A 510 -8.428 -5.676 3.833 1.00 0.87 H new ATOM 0 HA GLU A 510 -7.716 -3.198 2.584 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -8.793 -3.784 5.378 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -8.897 -2.257 4.525 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -10.376 -3.239 2.846 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -10.191 -4.827 3.562 1.00 1.42 H new ATOM 108 N ALA A 511 -5.424 -4.239 4.147 1.00 0.56 N ATOM 109 CA ALA A 511 -4.092 -4.026 4.712 1.00 0.49 C ATOM 110 C ALA A 511 -4.098 -4.156 6.228 1.00 0.47 C ATOM 111 O ALA A 511 -5.125 -3.972 6.885 1.00 0.69 O ATOM 112 CB ALA A 511 -3.534 -2.670 4.298 1.00 0.66 C ATOM 0 H ALA A 511 -5.525 -5.134 3.669 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.443 -4.805 4.312 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -2.543 -2.537 4.731 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -3.464 -2.622 3.211 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.195 -1.880 4.655 1.00 0.66 H new ATOM 118 N MET A 512 -2.945 -4.491 6.779 1.00 0.46 N ATOM 119 CA MET A 512 -2.778 -4.571 8.218 1.00 0.54 C ATOM 120 C MET A 512 -2.279 -3.230 8.708 1.00 0.47 C ATOM 121 O MET A 512 -2.957 -2.526 9.461 1.00 0.51 O ATOM 122 CB MET A 512 -1.783 -5.679 8.576 1.00 0.73 C ATOM 123 CG MET A 512 -2.205 -7.061 8.096 1.00 0.86 C ATOM 124 SD MET A 512 -0.954 -8.324 8.412 1.00 1.15 S ATOM 125 CE MET A 512 -0.843 -8.264 10.199 1.00 2.04 C ATOM 0 H MET A 512 -2.104 -4.714 6.246 1.00 0.46 H new ATOM 0 HA MET A 512 -3.728 -4.811 8.695 1.00 0.54 H new ATOM 0 HB2 MET A 512 -0.812 -5.436 8.145 1.00 0.73 H new ATOM 0 HB3 MET A 512 -1.655 -5.704 9.658 1.00 0.73 H new ATOM 0 HG2 MET A 512 -3.134 -7.344 8.591 1.00 0.86 H new ATOM 0 HG3 MET A 512 -2.413 -7.021 7.027 1.00 0.86 H new ATOM 0 HE1 MET A 512 -0.354 -9.167 10.564 1.00 2.04 H new ATOM 0 HE2 MET A 512 -0.263 -7.391 10.498 1.00 2.04 H new ATOM 0 HE3 MET A 512 -1.845 -8.197 10.624 1.00 2.04 H new ATOM 135 N SER A 513 -1.094 -2.878 8.251 1.00 0.42 N ATOM 136 CA SER A 513 -0.539 -1.566 8.484 1.00 0.37 C ATOM 137 C SER A 513 -0.340 -0.843 7.164 1.00 0.29 C ATOM 138 O SER A 513 -0.514 -1.422 6.090 1.00 0.34 O ATOM 139 CB SER A 513 0.790 -1.678 9.228 1.00 0.44 C ATOM 140 OG SER A 513 1.652 -2.616 8.600 1.00 0.99 O ATOM 0 H SER A 513 -0.491 -3.496 7.708 1.00 0.42 H new ATOM 0 HA SER A 513 -1.235 -0.995 9.098 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.274 -0.702 9.263 1.00 0.44 H new ATOM 0 HB3 SER A 513 0.608 -1.981 10.259 1.00 0.44 H new ATOM 0 HG SER A 513 2.496 -2.667 9.095 1.00 0.99 H new ATOM 146 N GLU A 514 0.006 0.425 7.251 1.00 0.28 N ATOM 147 CA GLU A 514 0.372 1.196 6.083 1.00 0.25 C ATOM 148 C GLU A 514 1.866 1.054 5.838 1.00 0.26 C ATOM 149 O GLU A 514 2.596 0.654 6.745 1.00 0.33 O ATOM 150 CB GLU A 514 0.000 2.661 6.281 1.00 0.29 C ATOM 151 CG GLU A 514 -1.496 2.905 6.340 1.00 0.42 C ATOM 152 CD GLU A 514 -1.848 4.333 6.693 1.00 0.73 C ATOM 153 OE1 GLU A 514 -1.614 4.739 7.850 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.338 5.065 5.807 1.00 0.98 O ATOM 0 H GLU A 514 0.041 0.946 8.127 1.00 0.28 H new ATOM 0 HA GLU A 514 -0.171 0.822 5.215 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.455 3.021 7.204 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.424 3.248 5.466 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.938 2.656 5.375 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.939 2.235 7.076 1.00 0.42 H new ATOM 161 N CYS A 515 2.290 1.365 4.611 1.00 0.26 N ATOM 162 CA CYS A 515 3.701 1.299 4.217 1.00 0.29 C ATOM 163 C CYS A 515 4.599 1.819 5.334 1.00 0.28 C ATOM 164 O CYS A 515 4.652 3.013 5.584 1.00 0.27 O ATOM 165 CB CYS A 515 3.922 2.122 2.946 1.00 0.32 C ATOM 166 SG CYS A 515 5.654 2.219 2.383 1.00 0.38 S ATOM 0 H CYS A 515 1.667 1.669 3.863 1.00 0.26 H new ATOM 0 HA CYS A 515 3.959 0.258 4.025 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.319 1.695 2.145 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.554 3.134 3.118 1.00 0.32 H new ATOM 171 N THR A 516 5.311 0.911 5.990 1.00 0.30 N ATOM 172 CA THR A 516 6.008 1.219 7.237 1.00 0.31 C ATOM 173 C THR A 516 7.033 2.347 7.092 1.00 0.39 C ATOM 174 O THR A 516 7.466 2.933 8.083 1.00 0.67 O ATOM 175 CB THR A 516 6.693 -0.036 7.809 1.00 0.36 C ATOM 176 OG1 THR A 516 7.536 -0.640 6.817 1.00 0.53 O ATOM 177 CG2 THR A 516 5.661 -1.048 8.280 1.00 0.63 C ATOM 0 H THR A 516 5.423 -0.053 5.677 1.00 0.30 H new ATOM 0 HA THR A 516 5.242 1.566 7.930 1.00 0.31 H new ATOM 0 HB THR A 516 7.300 0.271 8.661 1.00 0.36 H new ATOM 0 HG1 THR A 516 7.966 -1.436 7.194 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.168 -1.926 8.680 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.042 -0.601 9.058 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.032 -1.344 7.440 1.00 0.63 H new ATOM 185 N GLY A 517 7.400 2.671 5.859 1.00 0.34 N ATOM 186 CA GLY A 517 8.355 3.734 5.633 1.00 0.39 C ATOM 187 C GLY A 517 7.725 5.119 5.644 1.00 0.36 C ATOM 188 O GLY A 517 8.440 6.123 5.695 1.00 0.40 O ATOM 0 H GLY A 517 7.053 2.217 5.014 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.128 3.688 6.400 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.847 3.574 4.674 1.00 0.39 H new ATOM 192 N CYS A 518 6.393 5.189 5.629 1.00 0.33 N ATOM 193 CA CYS A 518 5.713 6.477 5.498 1.00 0.33 C ATOM 194 C CYS A 518 4.253 6.416 5.962 1.00 0.28 C ATOM 195 O CYS A 518 3.753 7.333 6.614 1.00 0.31 O ATOM 196 CB CYS A 518 5.749 6.908 4.042 1.00 0.34 C ATOM 197 SG CYS A 518 4.770 5.824 2.957 1.00 0.31 S ATOM 0 H CYS A 518 5.773 4.383 5.705 1.00 0.33 H new ATOM 0 HA CYS A 518 6.234 7.192 6.134 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.374 7.928 3.961 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.783 6.920 3.698 1.00 0.34 H new ATOM 202 N HIS A 519 3.595 5.318 5.596 1.00 0.25 N ATOM 203 CA HIS A 519 2.169 5.086 5.823 1.00 0.23 C ATOM 204 C HIS A 519 1.338 5.979 4.908 1.00 0.25 C ATOM 205 O HIS A 519 0.243 6.405 5.253 1.00 0.30 O ATOM 206 CB HIS A 519 1.762 5.260 7.299 1.00 0.25 C ATOM 207 CG HIS A 519 2.481 4.346 8.253 1.00 0.24 C ATOM 208 ND1 HIS A 519 1.899 3.825 9.388 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.739 3.862 8.230 1.00 0.27 C ATOM 210 CE1 HIS A 519 2.776 3.063 10.017 1.00 0.30 C ATOM 211 NE2 HIS A 519 3.903 3.070 9.336 1.00 0.31 N ATOM 0 H HIS A 519 4.053 4.541 5.119 1.00 0.25 H new ATOM 0 HA HIS A 519 1.967 4.044 5.577 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.947 6.293 7.595 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.689 5.089 7.390 1.00 0.25 H new ATOM 0 HD1 HIS A 519 0.942 4.000 9.694 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.484 4.063 7.475 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.598 2.524 10.936 1.00 0.30 H new ATOM 220 N LYS A 520 1.889 6.263 3.730 1.00 0.25 N ATOM 221 CA LYS A 520 1.175 7.025 2.707 1.00 0.28 C ATOM 222 C LYS A 520 0.369 6.098 1.797 1.00 0.28 C ATOM 223 O LYS A 520 -0.445 6.559 0.998 1.00 0.35 O ATOM 224 CB LYS A 520 2.149 7.858 1.867 1.00 0.32 C ATOM 225 CG LYS A 520 2.919 8.893 2.671 1.00 0.46 C ATOM 226 CD LYS A 520 3.831 9.728 1.785 1.00 0.72 C ATOM 227 CE LYS A 520 4.643 10.724 2.599 1.00 1.38 C ATOM 228 NZ LYS A 520 5.531 11.553 1.738 1.00 2.27 N ATOM 0 H LYS A 520 2.830 5.976 3.459 1.00 0.25 H new ATOM 0 HA LYS A 520 0.487 7.698 3.218 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.858 7.189 1.379 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.593 8.364 1.078 1.00 0.32 H new ATOM 0 HG2 LYS A 520 2.218 9.546 3.190 1.00 0.46 H new ATOM 0 HG3 LYS A 520 3.513 8.392 3.435 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.505 9.072 1.234 1.00 0.72 H new ATOM 0 HD3 LYS A 520 3.233 10.262 1.047 1.00 0.72 H new ATOM 0 HE2 LYS A 520 3.968 11.374 3.156 1.00 1.38 H new ATOM 0 HE3 LYS A 520 5.246 10.188 3.332 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 6.512 11.474 2.073 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 5.473 11.218 0.755 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 5.229 12.547 1.783 1.00 2.27 H new ATOM 242 N VAL A 521 0.585 4.794 1.941 1.00 0.26 N ATOM 243 CA VAL A 521 -0.090 3.778 1.129 1.00 0.28 C ATOM 244 C VAL A 521 -0.278 2.534 1.986 1.00 0.23 C ATOM 245 O VAL A 521 0.164 2.515 3.134 1.00 0.23 O ATOM 246 CB VAL A 521 0.705 3.399 -0.145 1.00 0.32 C ATOM 247 CG1 VAL A 521 0.796 4.570 -1.112 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.091 2.897 0.210 1.00 0.31 C ATOM 0 H VAL A 521 1.235 4.407 2.626 1.00 0.26 H new ATOM 0 HA VAL A 521 -1.043 4.191 0.799 1.00 0.28 H new ATOM 0 HB VAL A 521 0.162 2.594 -0.641 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.360 4.270 -1.995 1.00 0.41 H new ATOM 0 HG12 VAL A 521 -0.207 4.875 -1.409 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.300 5.405 -0.626 1.00 0.41 H new ATOM 0 HG21 VAL A 521 2.629 2.638 -0.702 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.635 3.677 0.743 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.007 2.015 0.845 1.00 0.31 H new ATOM 258 N ASN A 522 -0.901 1.497 1.447 1.00 0.26 N ATOM 259 CA ASN A 522 -1.162 0.295 2.230 1.00 0.25 C ATOM 260 C ASN A 522 -1.318 -0.923 1.340 1.00 0.25 C ATOM 261 O ASN A 522 -1.774 -0.827 0.199 1.00 0.30 O ATOM 262 CB ASN A 522 -2.409 0.462 3.116 1.00 0.32 C ATOM 263 CG ASN A 522 -3.689 0.718 2.330 1.00 0.45 C ATOM 264 OD1 ASN A 522 -3.690 1.403 1.306 1.00 0.88 O ATOM 265 ND2 ASN A 522 -4.795 0.165 2.807 1.00 1.19 N ATOM 0 H ASN A 522 -1.232 1.461 0.483 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.297 0.142 2.876 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.538 -0.436 3.720 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.245 1.290 3.806 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -5.683 0.301 2.323 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.758 -0.397 3.658 1.00 1.19 H new ATOM 272 N TYR A 523 -0.917 -2.068 1.876 1.00 0.28 N ATOM 273 CA TYR A 523 -0.982 -3.327 1.155 1.00 0.25 C ATOM 274 C TYR A 523 -1.467 -4.432 2.088 1.00 0.25 C ATOM 275 O TYR A 523 -1.168 -4.393 3.284 1.00 0.40 O ATOM 276 CB TYR A 523 0.390 -3.695 0.581 1.00 0.36 C ATOM 277 CG TYR A 523 0.954 -2.665 -0.379 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.670 -2.720 -1.738 1.00 0.55 C ATOM 279 CD2 TYR A 523 1.777 -1.644 0.078 1.00 0.61 C ATOM 280 CE1 TYR A 523 1.187 -1.781 -2.613 1.00 0.68 C ATOM 281 CE2 TYR A 523 2.297 -0.704 -0.789 1.00 0.73 C ATOM 282 CZ TYR A 523 2.002 -0.776 -2.134 1.00 0.75 C ATOM 283 OH TYR A 523 2.522 0.159 -2.999 1.00 0.89 O ATOM 0 H TYR A 523 -0.539 -2.148 2.820 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.684 -3.217 0.328 1.00 0.25 H new ATOM 0 HB2 TYR A 523 1.092 -3.832 1.404 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.312 -4.652 0.066 1.00 0.36 H new ATOM 0 HD1 TYR A 523 0.036 -3.508 -2.117 1.00 0.55 H new ATOM 0 HD2 TYR A 523 2.014 -1.584 1.130 1.00 0.61 H new ATOM 0 HE1 TYR A 523 0.954 -1.835 -3.666 1.00 0.68 H new ATOM 0 HE2 TYR A 523 2.933 0.085 -0.415 1.00 0.73 H new ATOM 0 HH TYR A 523 3.073 0.797 -2.499 1.00 0.89 H new ATOM 293 N CYS A 524 -2.230 -5.385 1.556 1.00 0.15 N ATOM 294 CA CYS A 524 -2.883 -6.408 2.374 1.00 0.18 C ATOM 295 C CYS A 524 -1.883 -7.078 3.324 1.00 0.23 C ATOM 296 O CYS A 524 -2.136 -7.222 4.525 1.00 0.36 O ATOM 297 CB CYS A 524 -3.593 -7.444 1.491 1.00 0.26 C ATOM 298 SG CYS A 524 -2.522 -8.532 0.502 1.00 0.32 S ATOM 0 H CYS A 524 -2.413 -5.471 0.556 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.639 -5.917 2.986 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.217 -8.068 2.131 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.262 -6.914 0.813 1.00 0.26 H new ATOM 303 N SER A 525 -0.744 -7.458 2.765 1.00 0.20 N ATOM 304 CA SER A 525 0.347 -8.030 3.536 1.00 0.25 C ATOM 305 C SER A 525 1.651 -7.277 3.285 1.00 0.25 C ATOM 306 O SER A 525 1.673 -6.302 2.533 1.00 0.25 O ATOM 307 CB SER A 525 0.510 -9.511 3.218 1.00 0.32 C ATOM 308 OG SER A 525 -0.679 -10.221 3.513 1.00 1.18 O ATOM 0 H SER A 525 -0.551 -7.378 1.767 1.00 0.20 H new ATOM 0 HA SER A 525 0.101 -7.930 4.593 1.00 0.25 H new ATOM 0 HB2 SER A 525 0.762 -9.636 2.165 1.00 0.32 H new ATOM 0 HB3 SER A 525 1.338 -9.923 3.795 1.00 0.32 H new ATOM 0 HG SER A 525 -0.555 -11.170 3.300 1.00 1.18 H new ATOM 314 N THR A 526 2.732 -7.717 3.914 1.00 0.29 N ATOM 315 CA THR A 526 4.025 -7.056 3.773 1.00 0.32 C ATOM 316 C THR A 526 4.615 -7.204 2.364 1.00 0.28 C ATOM 317 O THR A 526 5.214 -6.259 1.839 1.00 0.29 O ATOM 318 CB THR A 526 5.031 -7.618 4.799 1.00 0.40 C ATOM 319 OG1 THR A 526 4.472 -7.543 6.118 1.00 0.46 O ATOM 320 CG2 THR A 526 6.350 -6.856 4.767 1.00 0.45 C ATOM 0 H THR A 526 2.741 -8.531 4.529 1.00 0.29 H new ATOM 0 HA THR A 526 3.851 -5.995 3.955 1.00 0.32 H new ATOM 0 HB THR A 526 5.230 -8.656 4.534 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.113 -7.902 6.766 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.033 -7.280 5.503 1.00 0.45 H new ATOM 0 HG22 THR A 526 6.792 -6.935 3.774 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.170 -5.807 5.002 1.00 0.45 H new ATOM 328 N PHE A 527 4.442 -8.374 1.747 1.00 0.28 N ATOM 329 CA PHE A 527 5.135 -8.679 0.494 1.00 0.28 C ATOM 330 C PHE A 527 4.814 -7.670 -0.608 1.00 0.27 C ATOM 331 O PHE A 527 5.709 -7.260 -1.348 1.00 0.28 O ATOM 332 CB PHE A 527 4.845 -10.113 0.013 1.00 0.33 C ATOM 333 CG PHE A 527 3.390 -10.449 -0.169 1.00 0.34 C ATOM 334 CD1 PHE A 527 2.749 -10.218 -1.378 1.00 0.40 C ATOM 335 CD2 PHE A 527 2.674 -11.027 0.863 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.414 -10.544 -1.544 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.345 -11.358 0.702 1.00 0.42 C ATOM 338 CZ PHE A 527 0.714 -11.118 -0.501 1.00 0.44 C ATOM 0 H PHE A 527 3.835 -9.119 2.090 1.00 0.28 H new ATOM 0 HA PHE A 527 6.200 -8.603 0.711 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.359 -10.271 -0.935 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.276 -10.813 0.729 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.298 -9.779 -2.198 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.162 -11.222 1.807 1.00 0.37 H new ATOM 0 HE1 PHE A 527 0.922 -10.350 -2.486 1.00 0.44 H new ATOM 0 HE2 PHE A 527 0.798 -11.806 1.518 1.00 0.42 H new ATOM 0 HZ PHE A 527 -0.326 -11.379 -0.627 1.00 0.44 H new ATOM 348 N CYS A 528 3.559 -7.246 -0.692 1.00 0.30 N ATOM 349 CA CYS A 528 3.136 -6.320 -1.728 1.00 0.40 C ATOM 350 C CYS A 528 3.835 -4.976 -1.587 1.00 0.37 C ATOM 351 O CYS A 528 4.120 -4.311 -2.579 1.00 0.40 O ATOM 352 CB CYS A 528 1.637 -6.117 -1.639 1.00 0.55 C ATOM 353 SG CYS A 528 0.809 -7.270 -0.506 1.00 0.39 S ATOM 0 H CYS A 528 2.817 -7.531 -0.052 1.00 0.30 H new ATOM 0 HA CYS A 528 3.403 -6.745 -2.696 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.436 -5.096 -1.315 1.00 0.55 H new ATOM 0 HB3 CYS A 528 1.205 -6.226 -2.634 1.00 0.55 H new ATOM 358 N GLN A 529 4.132 -4.602 -0.354 1.00 0.36 N ATOM 359 CA GLN A 529 4.681 -3.293 -0.067 1.00 0.41 C ATOM 360 C GLN A 529 6.079 -3.194 -0.641 1.00 0.38 C ATOM 361 O GLN A 529 6.380 -2.327 -1.450 1.00 0.45 O ATOM 362 CB GLN A 529 4.737 -3.074 1.446 1.00 0.51 C ATOM 363 CG GLN A 529 5.259 -1.708 1.860 1.00 0.97 C ATOM 364 CD GLN A 529 5.674 -1.664 3.319 1.00 1.52 C ATOM 365 OE1 GLN A 529 4.861 -1.418 4.204 1.00 1.79 O ATOM 366 NE2 GLN A 529 6.951 -1.891 3.578 1.00 2.38 N ATOM 0 H GLN A 529 4.000 -5.192 0.467 1.00 0.36 H new ATOM 0 HA GLN A 529 4.045 -2.531 -0.518 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.737 -3.208 1.858 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.371 -3.842 1.890 1.00 0.51 H new ATOM 0 HG2 GLN A 529 6.112 -1.443 1.235 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.488 -0.958 1.682 1.00 0.97 H new ATOM 0 HE21 GLN A 529 7.598 -2.092 2.816 1.00 2.38 H new ATOM 0 HE22 GLN A 529 7.289 -1.865 4.540 1.00 2.38 H new ATOM 375 N ARG A 530 6.908 -4.134 -0.240 1.00 0.34 N ATOM 376 CA ARG A 530 8.315 -4.109 -0.595 1.00 0.36 C ATOM 377 C ARG A 530 8.534 -4.501 -2.052 1.00 0.34 C ATOM 378 O ARG A 530 9.517 -4.101 -2.667 1.00 0.41 O ATOM 379 CB ARG A 530 9.127 -4.992 0.351 1.00 0.46 C ATOM 380 CG ARG A 530 8.753 -6.464 0.347 1.00 1.12 C ATOM 381 CD ARG A 530 9.609 -7.217 1.348 1.00 1.73 C ATOM 382 NE ARG A 530 9.274 -8.635 1.446 1.00 2.33 N ATOM 383 CZ ARG A 530 9.887 -9.475 2.281 1.00 3.15 C ATOM 384 NH1 ARG A 530 10.881 -9.043 3.051 1.00 3.56 N ATOM 385 NH2 ARG A 530 9.511 -10.745 2.351 1.00 3.94 N ATOM 0 H ARG A 530 6.632 -4.930 0.335 1.00 0.34 H new ATOM 0 HA ARG A 530 8.669 -3.084 -0.485 1.00 0.36 H new ATOM 0 HB2 ARG A 530 10.182 -4.901 0.090 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.015 -4.608 1.365 1.00 0.46 H new ATOM 0 HG2 ARG A 530 7.698 -6.581 0.597 1.00 1.12 H new ATOM 0 HG3 ARG A 530 8.893 -6.881 -0.650 1.00 1.12 H new ATOM 0 HD2 ARG A 530 10.657 -7.117 1.066 1.00 1.73 H new ATOM 0 HD3 ARG A 530 9.498 -6.756 2.330 1.00 1.73 H new ATOM 0 HE ARG A 530 8.535 -9.001 0.846 1.00 2.33 H new ATOM 0 HH11 ARG A 530 11.176 -8.068 3.004 1.00 3.56 H new ATOM 0 HH12 ARG A 530 11.349 -9.687 3.689 1.00 3.56 H new ATOM 0 HH21 ARG A 530 8.749 -11.084 1.764 1.00 3.94 H new ATOM 0 HH22 ARG A 530 9.984 -11.382 2.992 1.00 3.94 H new ATOM 399 N LYS A 531 7.616 -5.283 -2.598 1.00 0.32 N ATOM 400 CA LYS A 531 7.728 -5.755 -3.974 1.00 0.38 C ATOM 401 C LYS A 531 7.325 -4.670 -4.960 1.00 0.40 C ATOM 402 O LYS A 531 7.954 -4.487 -6.001 1.00 0.47 O ATOM 403 CB LYS A 531 6.819 -6.962 -4.172 1.00 0.47 C ATOM 404 CG LYS A 531 7.140 -7.778 -5.410 1.00 0.83 C ATOM 405 CD LYS A 531 8.515 -8.414 -5.319 1.00 1.48 C ATOM 406 CE LYS A 531 8.781 -9.302 -6.519 1.00 2.17 C ATOM 407 NZ LYS A 531 10.102 -9.976 -6.441 1.00 3.15 N ATOM 0 H LYS A 531 6.781 -5.607 -2.109 1.00 0.32 H new ATOM 0 HA LYS A 531 8.768 -6.027 -4.156 1.00 0.38 H new ATOM 0 HB2 LYS A 531 6.891 -7.606 -3.296 1.00 0.47 H new ATOM 0 HB3 LYS A 531 5.786 -6.620 -4.232 1.00 0.47 H new ATOM 0 HG2 LYS A 531 6.387 -8.555 -5.540 1.00 0.83 H new ATOM 0 HG3 LYS A 531 7.092 -7.138 -6.291 1.00 0.83 H new ATOM 0 HD2 LYS A 531 9.277 -7.636 -5.261 1.00 1.48 H new ATOM 0 HD3 LYS A 531 8.589 -9.001 -4.404 1.00 1.48 H new ATOM 0 HE2 LYS A 531 7.996 -10.054 -6.592 1.00 2.17 H new ATOM 0 HE3 LYS A 531 8.735 -8.703 -7.429 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 10.238 -10.571 -7.283 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 10.855 -9.260 -6.398 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 10.139 -10.569 -5.588 1.00 3.15 H new ATOM 421 N ASP A 532 6.262 -3.965 -4.628 1.00 0.39 N ATOM 422 CA ASP A 532 5.663 -2.985 -5.535 1.00 0.49 C ATOM 423 C ASP A 532 6.361 -1.642 -5.477 1.00 0.47 C ATOM 424 O ASP A 532 6.417 -0.911 -6.467 1.00 0.57 O ATOM 425 CB ASP A 532 4.213 -2.762 -5.143 1.00 0.70 C ATOM 426 CG ASP A 532 3.314 -2.547 -6.345 1.00 1.50 C ATOM 427 OD1 ASP A 532 3.123 -3.500 -7.127 1.00 2.61 O ATOM 428 OD2 ASP A 532 2.778 -1.428 -6.501 1.00 1.30 O ATOM 0 H ASP A 532 5.786 -4.048 -3.730 1.00 0.39 H new ATOM 0 HA ASP A 532 5.756 -3.386 -6.544 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.857 -3.622 -4.576 1.00 0.70 H new ATOM 0 HB3 ASP A 532 4.147 -1.896 -4.484 1.00 0.70 H new ATOM 433 N TRP A 533 6.888 -1.337 -4.306 1.00 0.41 N ATOM 434 CA TRP A 533 7.315 0.009 -3.966 1.00 0.50 C ATOM 435 C TRP A 533 8.525 0.503 -4.779 1.00 0.50 C ATOM 436 O TRP A 533 9.040 1.570 -4.512 1.00 0.52 O ATOM 437 CB TRP A 533 7.558 0.109 -2.449 1.00 0.55 C ATOM 438 CG TRP A 533 8.989 0.029 -2.064 1.00 0.53 C ATOM 439 CD1 TRP A 533 9.897 -0.881 -2.498 1.00 0.60 C ATOM 440 CD2 TRP A 533 9.673 0.901 -1.169 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.134 -0.580 -1.982 1.00 0.62 N ATOM 442 CE2 TRP A 533 11.014 0.502 -1.144 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.277 1.995 -0.399 1.00 0.42 C ATOM 444 CZ2 TRP A 533 11.966 1.169 -0.377 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.218 2.645 0.367 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.550 2.235 0.368 1.00 0.55 C ATOM 0 H TRP A 533 7.033 -2.018 -3.560 1.00 0.41 H new ATOM 0 HA TRP A 533 6.505 0.683 -4.244 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.146 1.051 -2.086 1.00 0.55 H new ATOM 0 HB3 TRP A 533 7.012 -0.691 -1.950 1.00 0.55 H new ATOM 0 HD1 TRP A 533 9.680 -1.715 -3.150 1.00 0.60 H new ATOM 0 HE1 TRP A 533 12.000 -1.078 -2.187 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.249 2.326 -0.404 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 12.999 0.854 -0.372 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 9.920 3.485 0.976 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.268 2.772 0.970 1.00 0.55 H new ATOM 457 N LYS A 534 8.996 -0.260 -5.751 1.00 0.50 N ATOM 458 CA LYS A 534 10.094 0.204 -6.606 1.00 0.52 C ATOM 459 C LYS A 534 9.740 1.513 -7.308 1.00 0.53 C ATOM 460 O LYS A 534 10.614 2.254 -7.753 1.00 0.59 O ATOM 461 CB LYS A 534 10.473 -0.866 -7.626 1.00 0.67 C ATOM 462 CG LYS A 534 11.312 -1.964 -7.011 1.00 0.81 C ATOM 463 CD LYS A 534 10.509 -2.813 -6.043 1.00 1.06 C ATOM 464 CE LYS A 534 11.362 -3.322 -4.895 1.00 1.63 C ATOM 465 NZ LYS A 534 12.371 -4.314 -5.341 1.00 2.10 N ATOM 0 H LYS A 534 8.646 -1.192 -5.972 1.00 0.50 H new ATOM 0 HA LYS A 534 10.955 0.392 -5.965 1.00 0.52 H new ATOM 0 HB2 LYS A 534 9.567 -1.298 -8.052 1.00 0.67 H new ATOM 0 HB3 LYS A 534 11.023 -0.406 -8.447 1.00 0.67 H new ATOM 0 HG2 LYS A 534 11.717 -2.597 -7.800 1.00 0.81 H new ATOM 0 HG3 LYS A 534 12.161 -1.523 -6.489 1.00 0.81 H new ATOM 0 HD2 LYS A 534 9.680 -2.226 -5.647 1.00 1.06 H new ATOM 0 HD3 LYS A 534 10.075 -3.659 -6.576 1.00 1.06 H new ATOM 0 HE2 LYS A 534 11.867 -2.481 -4.420 1.00 1.63 H new ATOM 0 HE3 LYS A 534 10.719 -3.775 -4.140 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 12.929 -4.633 -4.524 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 11.890 -5.130 -5.771 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 13.002 -3.876 -6.042 1.00 2.10 H new ATOM 479 N ASP A 535 8.454 1.784 -7.392 1.00 0.55 N ATOM 480 CA ASP A 535 7.964 3.060 -7.903 1.00 0.59 C ATOM 481 C ASP A 535 7.647 4.011 -6.746 1.00 0.51 C ATOM 482 O ASP A 535 7.639 5.234 -6.895 1.00 0.56 O ATOM 483 CB ASP A 535 6.716 2.819 -8.754 1.00 0.74 C ATOM 484 CG ASP A 535 6.133 4.094 -9.322 1.00 1.35 C ATOM 485 OD1 ASP A 535 6.741 4.670 -10.248 1.00 1.70 O ATOM 486 OD2 ASP A 535 5.073 4.534 -8.834 1.00 2.04 O ATOM 0 H ASP A 535 7.719 1.135 -7.112 1.00 0.55 H new ATOM 0 HA ASP A 535 8.735 3.521 -8.520 1.00 0.59 H new ATOM 0 HB2 ASP A 535 6.966 2.144 -9.573 1.00 0.74 H new ATOM 0 HB3 ASP A 535 5.961 2.319 -8.148 1.00 0.74 H new ATOM 491 N HIS A 536 7.391 3.420 -5.590 1.00 0.45 N ATOM 492 CA HIS A 536 7.022 4.158 -4.387 1.00 0.40 C ATOM 493 C HIS A 536 8.246 4.643 -3.578 1.00 0.29 C ATOM 494 O HIS A 536 8.172 5.666 -2.911 1.00 0.34 O ATOM 495 CB HIS A 536 6.109 3.283 -3.520 1.00 0.41 C ATOM 496 CG HIS A 536 5.785 3.891 -2.200 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.601 4.536 -1.905 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.558 3.997 -1.098 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.711 5.013 -0.654 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.873 4.706 -0.144 1.00 0.40 N ATOM 0 H HIS A 536 7.433 2.410 -5.456 1.00 0.45 H new ATOM 0 HA HIS A 536 6.492 5.058 -4.699 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.182 3.091 -4.060 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.589 2.318 -3.359 1.00 0.41 H new ATOM 0 HD1 HIS A 536 3.794 4.632 -2.521 1.00 0.51 H new ATOM 0 HD2 HIS A 536 7.552 3.590 -0.986 1.00 0.42 H new ATOM 0 HE1 HIS A 536 3.944 5.573 -0.141 1.00 0.45 H new ATOM 508 N GLN A 537 9.343 3.887 -3.615 1.00 0.23 N ATOM 509 CA GLN A 537 10.597 4.224 -2.915 1.00 0.26 C ATOM 510 C GLN A 537 10.989 5.694 -3.111 1.00 0.37 C ATOM 511 O GLN A 537 11.702 6.274 -2.295 1.00 0.47 O ATOM 512 CB GLN A 537 11.729 3.318 -3.413 1.00 0.36 C ATOM 513 CG GLN A 537 12.069 3.500 -4.882 1.00 0.45 C ATOM 514 CD GLN A 537 13.208 2.610 -5.335 1.00 0.65 C ATOM 515 OE1 GLN A 537 12.996 1.490 -5.796 1.00 1.19 O ATOM 516 NE2 GLN A 537 14.426 3.100 -5.197 1.00 1.30 N ATOM 0 H GLN A 537 9.394 3.012 -4.136 1.00 0.23 H new ATOM 0 HA GLN A 537 10.432 4.064 -1.850 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.622 3.510 -2.818 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.450 2.278 -3.242 1.00 0.36 H new ATOM 0 HG2 GLN A 537 11.186 3.287 -5.484 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.334 4.542 -5.063 1.00 0.45 H new ATOM 0 HE21 GLN A 537 14.559 4.034 -4.810 1.00 1.30 H new ATOM 0 HE22 GLN A 537 15.234 2.544 -5.477 1.00 1.30 H new ATOM 525 N HIS A 538 10.511 6.275 -4.201 1.00 0.40 N ATOM 526 CA HIS A 538 10.811 7.655 -4.554 1.00 0.54 C ATOM 527 C HIS A 538 9.963 8.627 -3.732 1.00 0.60 C ATOM 528 O HIS A 538 10.317 9.795 -3.577 1.00 0.72 O ATOM 529 CB HIS A 538 10.523 7.885 -6.042 1.00 0.59 C ATOM 530 CG HIS A 538 11.087 6.833 -6.952 1.00 0.55 C ATOM 531 ND1 HIS A 538 10.638 5.578 -7.200 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 12.207 7.062 -7.710 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 11.486 5.026 -8.122 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 12.412 5.952 -8.398 1.00 0.59 N flip ATOM 0 H HIS A 538 9.902 5.801 -4.868 1.00 0.40 H new ATOM 0 HA HIS A 538 11.865 7.836 -4.342 1.00 0.54 H new ATOM 0 HB2 HIS A 538 9.444 7.934 -6.188 1.00 0.59 H new ATOM 0 HB3 HIS A 538 10.928 8.854 -6.332 1.00 0.59 H new ATOM 0 HD2 HIS A 538 12.800 7.964 -7.739 1.00 0.49 H new ATOM 0 HE1 HIS A 538 11.420 4.034 -8.545 1.00 0.71 H new ATOM 0 HE2 HIS A 538 13.179 5.818 -9.056 1.00 0.59 H new ATOM 542 N ILE A 539 8.843 8.141 -3.210 1.00 0.54 N ATOM 543 CA ILE A 539 7.883 9.001 -2.531 1.00 0.64 C ATOM 544 C ILE A 539 7.677 8.559 -1.088 1.00 0.62 C ATOM 545 O ILE A 539 6.763 9.031 -0.403 1.00 0.84 O ATOM 546 CB ILE A 539 6.516 9.023 -3.254 1.00 0.70 C ATOM 547 CG1 ILE A 539 5.836 7.653 -3.184 1.00 1.26 C ATOM 548 CG2 ILE A 539 6.694 9.446 -4.704 1.00 1.13 C ATOM 549 CD1 ILE A 539 4.447 7.628 -3.793 1.00 1.42 C ATOM 0 H ILE A 539 8.578 7.157 -3.244 1.00 0.54 H new ATOM 0 HA ILE A 539 8.301 10.007 -2.547 1.00 0.64 H new ATOM 0 HB ILE A 539 5.877 9.747 -2.749 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.461 6.921 -3.696 1.00 1.26 H new ATOM 0 HG13 ILE A 539 5.771 7.343 -2.141 1.00 1.26 H new ATOM 0 HG21 ILE A 539 5.724 9.457 -5.201 1.00 1.13 H new ATOM 0 HG22 ILE A 539 7.132 10.443 -4.741 1.00 1.13 H new ATOM 0 HG23 ILE A 539 7.353 8.741 -5.210 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.030 6.625 -3.706 1.00 1.42 H new ATOM 0 HD12 ILE A 539 3.806 8.335 -3.266 1.00 1.42 H new ATOM 0 HD13 ILE A 539 4.506 7.906 -4.845 1.00 1.42 H new ATOM 561 N CYS A 540 8.515 7.648 -0.621 1.00 0.42 N ATOM 562 CA CYS A 540 8.409 7.180 0.743 1.00 0.40 C ATOM 563 C CYS A 540 9.126 8.151 1.667 1.00 0.54 C ATOM 564 O CYS A 540 10.323 8.401 1.519 1.00 0.62 O ATOM 565 CB CYS A 540 8.995 5.778 0.889 1.00 0.31 C ATOM 566 SG CYS A 540 8.326 4.852 2.304 1.00 0.34 S ATOM 0 H CYS A 540 9.268 7.224 -1.163 1.00 0.42 H new ATOM 0 HA CYS A 540 7.355 7.130 1.015 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.803 5.216 -0.025 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.077 5.855 0.995 1.00 0.31 H new ATOM 571 N GLY A 541 8.370 8.715 2.591 1.00 0.69 N ATOM 572 CA GLY A 541 8.913 9.682 3.529 1.00 0.89 C ATOM 573 C GLY A 541 8.997 11.060 2.910 1.00 1.57 C ATOM 574 O GLY A 541 8.562 12.053 3.495 1.00 2.02 O ATOM 0 H GLY A 541 7.376 8.520 2.713 1.00 0.69 H new ATOM 0 HA2 GLY A 541 8.287 9.719 4.420 1.00 0.89 H new ATOM 0 HA3 GLY A 541 9.905 9.364 3.849 1.00 0.89 H new ATOM 578 N GLN A 542 9.531 11.103 1.706 1.00 2.26 N ATOM 579 CA GLN A 542 9.663 12.331 0.950 1.00 3.48 C ATOM 580 C GLN A 542 8.365 12.588 0.193 1.00 4.16 C ATOM 581 O GLN A 542 7.654 11.649 -0.162 1.00 4.68 O ATOM 582 CB GLN A 542 10.838 12.204 -0.020 1.00 4.15 C ATOM 583 CG GLN A 542 11.216 13.499 -0.715 1.00 5.05 C ATOM 584 CD GLN A 542 12.384 13.321 -1.662 1.00 5.83 C ATOM 585 OE1 GLN A 542 13.242 12.460 -1.453 1.00 6.33 O ATOM 586 NE2 GLN A 542 12.436 14.140 -2.697 1.00 6.20 N ATOM 0 H GLN A 542 9.888 10.280 1.221 1.00 2.26 H new ATOM 0 HA GLN A 542 9.854 13.169 1.620 1.00 3.48 H new ATOM 0 HB2 GLN A 542 11.705 11.831 0.525 1.00 4.15 H new ATOM 0 HB3 GLN A 542 10.591 11.458 -0.776 1.00 4.15 H new ATOM 0 HG2 GLN A 542 10.356 13.877 -1.268 1.00 5.05 H new ATOM 0 HG3 GLN A 542 11.468 14.250 0.033 1.00 5.05 H new ATOM 0 HE21 GLN A 542 11.705 14.838 -2.832 1.00 6.20 H new ATOM 0 HE22 GLN A 542 13.207 14.074 -3.361 1.00 6.20 H new ATOM 595 N SER A 543 8.039 13.845 -0.021 1.00 4.49 N ATOM 596 CA SER A 543 6.822 14.197 -0.735 1.00 5.43 C ATOM 597 C SER A 543 7.147 14.938 -2.028 1.00 6.28 C ATOM 598 O SER A 543 6.538 14.681 -3.068 1.00 6.92 O ATOM 599 CB SER A 543 5.908 15.037 0.158 1.00 5.60 C ATOM 600 OG SER A 543 5.485 14.290 1.293 1.00 5.36 O ATOM 0 H SER A 543 8.596 14.642 0.287 1.00 4.49 H new ATOM 0 HA SER A 543 6.298 13.278 -0.998 1.00 5.43 H new ATOM 0 HB2 SER A 543 6.434 15.934 0.483 1.00 5.60 H new ATOM 0 HB3 SER A 543 5.039 15.366 -0.411 1.00 5.60 H new ATOM 0 HG SER A 543 4.903 14.846 1.852 1.00 5.36 H new ATOM 606 N ALA A 544 8.118 15.839 -1.961 1.00 6.57 N ATOM 607 CA ALA A 544 8.547 16.595 -3.128 1.00 7.59 C ATOM 608 C ALA A 544 9.894 17.250 -2.861 1.00 8.26 C ATOM 609 O ALA A 544 9.953 18.500 -2.801 1.00 8.83 O ATOM 610 CB ALA A 544 7.510 17.645 -3.501 1.00 7.78 C ATOM 611 OXT ALA A 544 10.891 16.518 -2.690 1.00 8.43 O ATOM 0 H ALA A 544 8.625 16.064 -1.105 1.00 6.57 H new ATOM 0 HA ALA A 544 8.651 15.907 -3.967 1.00 7.59 H new ATOM 0 HB1 ALA A 544 7.851 18.198 -4.376 1.00 7.78 H new ATOM 0 HB2 ALA A 544 6.562 17.156 -3.727 1.00 7.78 H new ATOM 0 HB3 ALA A 544 7.373 18.333 -2.667 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.377 -7.355 -1.090 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.142 4.392 1.802 1.00 0.32 ZN