USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 280 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 515 CYS SG : rot -141:sc= 1.63 USER MOD Set 1.2: A 518 CYS SG : rot 17:sc= -2.14! USER MOD Set 1.3: A 520 LYS NZ :NH3+ -135:sc= -0.196 (180deg=-3.43!) USER MOD Set 1.4: A 536 HIS : no HD1:sc= -1.51 K(o=-1.8,f=-3.7) USER MOD Set 1.5: A 540 CYS SG : rot 51:sc= 0.45 USER MOD Set 2.1: A 504 CYS SG : rot -143:sc= -0.0483 USER MOD Set 2.2: A 506 ASN : amide:sc= 1.39 K(o=5.1,f=0.2) USER MOD Set 2.3: A 507 CYS SG : rot -166:sc= 1.36 USER MOD Set 2.4: A 524 CYS SG : rot -128:sc= 1.05 USER MOD Set 2.5: A 528 CYS SG : rot 139:sc= 0.676 USER MOD Set 2.6: A 531 LYS NZ :NH3+ 163:sc= 0.689 (180deg=0) USER MOD Single : A 502 GLN : amide:sc= -2.23! K(o=-2.2!,f=-0.49) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 1.08 K(o=1.1,f=-5.7!) USER MOD Single : A 522 ASN : amide:sc= -0.382 K(o=-0.38,f=-1.6) USER MOD Single : A 523 TYR OH : rot 19:sc= 1.03 USER MOD Single : A 525 SER OG : rot 180:sc= -0.0277 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0.00208 USER MOD Single : A 529 GLN : amide:sc= -1.95! C(o=-1.9!,f=-5.2!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -0.955! K(o=-0.96!,f=-0.049) USER MOD Single : A 538 HIS : no HD1:sc= -2.58! K(o=-2.6!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.279 5.367 -1.396 1.00 0.00 N ATOM 53 CA GLN A 502 -8.978 4.770 -1.661 1.00 0.00 C ATOM 54 C GLN A 502 -9.139 3.318 -2.091 1.00 0.00 C ATOM 55 O GLN A 502 -10.096 2.645 -1.711 1.00 0.00 O ATOM 56 CB GLN A 502 -8.043 4.858 -0.446 1.00 0.00 C ATOM 57 CG GLN A 502 -8.669 4.395 0.866 1.00 0.00 C ATOM 58 CD GLN A 502 -9.462 5.492 1.556 1.00 0.00 C ATOM 59 OE1 GLN A 502 -10.456 5.227 2.230 1.00 0.00 O ATOM 60 NE2 GLN A 502 -9.020 6.729 1.401 1.00 0.00 N ATOM 0 HA GLN A 502 -8.521 5.339 -2.470 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.155 4.258 -0.642 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -7.711 5.890 -0.332 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.324 3.546 0.672 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -7.883 4.044 1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -8.191 6.907 0.834 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -9.508 7.505 1.849 1.00 0.00 H new ATOM 69 N SER A 503 -8.212 2.847 -2.903 1.00 0.00 N ATOM 70 CA SER A 503 -8.296 1.508 -3.450 1.00 0.00 C ATOM 71 C SER A 503 -6.991 0.750 -3.234 1.00 0.00 C ATOM 72 O SER A 503 -5.909 1.299 -3.423 1.00 0.00 O ATOM 73 CB SER A 503 -8.618 1.601 -4.935 1.00 0.00 C ATOM 74 OG SER A 503 -9.752 2.426 -5.144 1.00 0.00 O ATOM 0 H SER A 503 -7.390 3.374 -3.199 1.00 0.00 H new ATOM 0 HA SER A 503 -9.086 0.959 -2.937 1.00 0.00 H new ATOM 0 HB2 SER A 503 -7.762 2.005 -5.475 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.806 0.605 -5.336 1.00 0.00 H new ATOM 0 HG SER A 503 -9.946 2.478 -6.103 1.00 0.00 H new ATOM 80 N CYS A 504 -7.100 -0.509 -2.832 1.00 0.00 N ATOM 81 CA CYS A 504 -5.934 -1.344 -2.632 1.00 0.00 C ATOM 82 C CYS A 504 -5.190 -1.479 -3.945 1.00 0.00 C ATOM 83 O CYS A 504 -5.759 -1.902 -4.955 1.00 0.00 O ATOM 84 CB CYS A 504 -6.319 -2.733 -2.103 1.00 0.00 C ATOM 85 SG CYS A 504 -4.882 -3.789 -1.706 1.00 0.00 S ATOM 0 H CYS A 504 -7.989 -0.971 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.295 -0.872 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.931 -2.615 -1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.936 -3.238 -2.847 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.150 -5.022 -2.019 1.00 0.00 H new ATOM 90 N VAL A 505 -3.922 -1.103 -3.920 1.00 0.00 N ATOM 91 CA VAL A 505 -3.079 -1.150 -5.101 1.00 0.00 C ATOM 92 C VAL A 505 -2.939 -2.589 -5.620 1.00 0.00 C ATOM 93 O VAL A 505 -2.545 -2.815 -6.764 1.00 0.00 O ATOM 94 CB VAL A 505 -1.691 -0.533 -4.797 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.904 -1.398 -3.831 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.903 -0.287 -6.071 1.00 0.00 C ATOM 0 H VAL A 505 -3.451 -0.758 -3.084 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.553 -0.560 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.861 0.432 -4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.065 -0.938 -3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.455 -1.491 -2.895 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.756 -2.387 -4.265 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.066 0.146 -5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.754 -1.231 -6.595 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.454 0.401 -6.712 1.00 0.00 H new ATOM 106 N ASN A 506 -3.304 -3.559 -4.781 1.00 0.00 N ATOM 107 CA ASN A 506 -3.240 -4.964 -5.163 1.00 0.00 C ATOM 108 C ASN A 506 -4.627 -5.521 -5.501 1.00 0.00 C ATOM 109 O ASN A 506 -4.747 -6.463 -6.283 1.00 0.00 O ATOM 110 CB ASN A 506 -2.588 -5.783 -4.037 1.00 0.00 C ATOM 111 CG ASN A 506 -2.548 -7.273 -4.330 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.682 -7.750 -5.064 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.451 -8.027 -3.724 1.00 0.00 N ATOM 0 H ASN A 506 -3.646 -3.395 -3.834 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.630 -5.043 -6.063 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.572 -5.423 -3.876 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.136 -5.616 -3.110 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.444 -9.038 -3.858 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.154 -7.597 -3.123 1.00 0.00 H new ATOM 120 N CYS A 507 -5.680 -4.922 -4.947 1.00 0.00 N ATOM 121 CA CYS A 507 -7.028 -5.470 -5.110 1.00 0.00 C ATOM 122 C CYS A 507 -8.001 -4.470 -5.741 1.00 0.00 C ATOM 123 O CYS A 507 -8.341 -4.587 -6.917 1.00 0.00 O ATOM 124 CB CYS A 507 -7.564 -5.935 -3.760 1.00 0.00 C ATOM 125 SG CYS A 507 -6.415 -7.022 -2.866 1.00 0.00 S ATOM 0 H CYS A 507 -5.630 -4.070 -4.389 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.951 -6.315 -5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.782 -5.063 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.506 -6.461 -3.913 1.00 0.00 H new ATOM 0 HG CYS A 507 -7.042 -7.605 -1.887 1.00 0.00 H new ATOM 130 N GLY A 508 -8.457 -3.503 -4.952 1.00 0.00 N ATOM 131 CA GLY A 508 -9.418 -2.528 -5.438 1.00 0.00 C ATOM 132 C GLY A 508 -10.025 -1.720 -4.308 1.00 0.00 C ATOM 133 O GLY A 508 -9.408 -1.574 -3.257 1.00 0.00 O ATOM 0 H GLY A 508 -8.177 -3.376 -3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.928 -1.856 -6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.210 -3.040 -5.984 1.00 0.00 H new ATOM 137 N ARG A 509 -11.242 -1.217 -4.517 1.00 0.00 N ATOM 138 CA ARG A 509 -11.945 -0.368 -3.540 1.00 0.00 C ATOM 139 C ARG A 509 -12.021 -0.974 -2.124 1.00 0.00 C ATOM 140 O ARG A 509 -12.345 -0.277 -1.164 1.00 0.00 O ATOM 141 CB ARG A 509 -13.360 -0.097 -4.062 1.00 0.00 C ATOM 142 CG ARG A 509 -14.271 0.583 -3.057 1.00 0.00 C ATOM 143 CD ARG A 509 -15.700 0.635 -3.549 1.00 0.00 C ATOM 144 NE ARG A 509 -16.642 0.882 -2.456 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.902 1.273 -2.629 1.00 0.00 C ATOM 146 NH1 ARG A 509 -18.361 1.546 -3.846 1.00 0.00 N ATOM 147 NH2 ARG A 509 -18.702 1.408 -1.577 1.00 0.00 N ATOM 0 H ARG A 509 -11.775 -1.385 -5.371 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.370 0.552 -3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.294 0.525 -4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.811 -1.042 -4.364 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -14.231 0.048 -2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -13.914 1.595 -2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.798 1.421 -4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.950 -0.306 -4.039 1.00 0.00 H new ATOM 0 HE ARG A 509 -16.311 0.746 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.746 1.456 -4.655 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -19.328 1.845 -3.971 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -18.350 1.212 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -19.668 1.708 -1.706 1.00 0.00 H new ATOM 161 N GLU A 510 -11.688 -2.249 -1.988 1.00 0.00 N ATOM 162 CA GLU A 510 -11.732 -2.931 -0.696 1.00 0.00 C ATOM 163 C GLU A 510 -10.710 -2.347 0.296 1.00 0.00 C ATOM 164 O GLU A 510 -10.622 -2.794 1.442 1.00 0.00 O ATOM 165 CB GLU A 510 -11.470 -4.425 -0.889 1.00 0.00 C ATOM 166 CG GLU A 510 -12.263 -5.307 0.057 1.00 0.00 C ATOM 167 CD GLU A 510 -13.759 -5.170 -0.145 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.294 -5.768 -1.105 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.413 -4.467 0.654 1.00 0.00 O ATOM 0 H GLU A 510 -11.381 -2.839 -2.761 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.726 -2.780 -0.276 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.712 -4.698 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.407 -4.620 -0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.973 -6.347 -0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -12.013 -5.049 1.086 1.00 0.00 H new ATOM 176 N ALA A 511 -9.913 -1.382 -0.172 1.00 0.00 N ATOM 177 CA ALA A 511 -8.901 -0.719 0.655 1.00 0.00 C ATOM 178 C ALA A 511 -9.440 -0.262 2.009 1.00 0.00 C ATOM 179 O ALA A 511 -10.568 0.223 2.120 1.00 0.00 O ATOM 180 CB ALA A 511 -8.310 0.473 -0.077 1.00 0.00 C ATOM 0 H ALA A 511 -9.951 -1.039 -1.132 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.129 -1.465 0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.561 0.952 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.844 0.137 -1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -9.101 1.187 -0.307 1.00 0.00 H new ATOM 186 N MET A 512 -8.607 -0.412 3.029 1.00 0.00 N ATOM 187 CA MET A 512 -8.963 -0.010 4.386 1.00 0.00 C ATOM 188 C MET A 512 -7.733 0.483 5.160 1.00 0.00 C ATOM 189 O MET A 512 -7.854 1.251 6.117 1.00 0.00 O ATOM 190 CB MET A 512 -9.612 -1.188 5.123 1.00 0.00 C ATOM 191 CG MET A 512 -10.084 -0.857 6.530 1.00 0.00 C ATOM 192 SD MET A 512 -11.376 0.401 6.549 1.00 0.00 S ATOM 193 CE MET A 512 -11.672 0.551 8.309 1.00 0.00 C ATOM 0 H MET A 512 -7.673 -0.812 2.943 1.00 0.00 H new ATOM 0 HA MET A 512 -9.673 0.814 4.323 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.462 -1.543 4.540 1.00 0.00 H new ATOM 0 HB3 MET A 512 -8.896 -2.009 5.175 1.00 0.00 H new ATOM 0 HG2 MET A 512 -10.457 -1.763 7.007 1.00 0.00 H new ATOM 0 HG3 MET A 512 -9.236 -0.511 7.122 1.00 0.00 H new ATOM 0 HE1 MET A 512 -12.449 1.295 8.485 1.00 0.00 H new ATOM 0 HE2 MET A 512 -11.994 -0.411 8.707 1.00 0.00 H new ATOM 0 HE3 MET A 512 -10.753 0.861 8.807 1.00 0.00 H new ATOM 203 N SER A 513 -6.547 0.047 4.740 1.00 0.00 N ATOM 204 CA SER A 513 -5.326 0.375 5.457 1.00 0.00 C ATOM 205 C SER A 513 -4.311 1.051 4.538 1.00 0.00 C ATOM 206 O SER A 513 -4.333 0.869 3.322 1.00 0.00 O ATOM 207 CB SER A 513 -4.732 -0.880 6.094 1.00 0.00 C ATOM 208 OG SER A 513 -5.682 -1.520 6.929 1.00 0.00 O ATOM 0 H SER A 513 -6.410 -0.531 3.911 1.00 0.00 H new ATOM 0 HA SER A 513 -5.575 1.081 6.249 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.404 -1.568 5.315 1.00 0.00 H new ATOM 0 HB3 SER A 513 -3.850 -0.615 6.677 1.00 0.00 H new ATOM 0 HG SER A 513 -5.282 -2.322 7.325 1.00 0.00 H new ATOM 214 N GLU A 514 -3.432 1.836 5.134 1.00 0.00 N ATOM 215 CA GLU A 514 -2.381 2.532 4.407 1.00 0.00 C ATOM 216 C GLU A 514 -1.008 2.009 4.821 1.00 0.00 C ATOM 217 O GLU A 514 -0.872 1.363 5.862 1.00 0.00 O ATOM 218 CB GLU A 514 -2.485 4.036 4.682 1.00 0.00 C ATOM 219 CG GLU A 514 -2.561 4.409 6.149 1.00 0.00 C ATOM 220 CD GLU A 514 -3.175 5.777 6.345 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.479 6.788 6.121 1.00 0.00 O ATOM 222 OE2 GLU A 514 -4.368 5.849 6.704 1.00 0.00 O ATOM 0 H GLU A 514 -3.425 2.011 6.139 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.504 2.352 3.339 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.622 4.533 4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.370 4.423 4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.151 3.665 6.684 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.560 4.393 6.581 1.00 0.00 H new ATOM 229 N CYS A 515 0.002 2.292 4.011 1.00 0.00 N ATOM 230 CA CYS A 515 1.370 1.935 4.345 1.00 0.00 C ATOM 231 C CYS A 515 1.910 2.873 5.410 1.00 0.00 C ATOM 232 O CYS A 515 1.836 4.099 5.288 1.00 0.00 O ATOM 233 CB CYS A 515 2.288 1.984 3.110 1.00 0.00 C ATOM 234 SG CYS A 515 4.028 2.368 3.522 1.00 0.00 S ATOM 0 H CYS A 515 -0.102 2.769 3.116 1.00 0.00 H new ATOM 0 HA CYS A 515 1.358 0.913 4.723 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.246 1.024 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.912 2.734 2.415 1.00 0.00 H new ATOM 0 HG CYS A 515 4.522 3.164 2.621 1.00 0.00 H new ATOM 239 N THR A 516 2.382 2.287 6.508 1.00 0.00 N ATOM 240 CA THR A 516 3.215 2.999 7.442 1.00 0.00 C ATOM 241 C THR A 516 4.630 3.027 6.886 1.00 0.00 C ATOM 242 O THR A 516 5.253 1.977 6.694 1.00 0.00 O ATOM 243 CB THR A 516 3.201 2.339 8.830 1.00 0.00 C ATOM 244 OG1 THR A 516 1.844 2.112 9.235 1.00 0.00 O ATOM 245 CG2 THR A 516 3.897 3.220 9.855 1.00 0.00 C ATOM 0 H THR A 516 2.194 1.317 6.763 1.00 0.00 H new ATOM 0 HA THR A 516 2.831 4.012 7.566 1.00 0.00 H new ATOM 0 HB THR A 516 3.735 1.391 8.770 1.00 0.00 H new ATOM 0 HG1 THR A 516 1.833 1.690 10.119 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.874 2.732 10.829 1.00 0.00 H new ATOM 0 HG22 THR A 516 4.932 3.381 9.554 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.384 4.180 9.918 1.00 0.00 H new ATOM 253 N GLY A 517 5.137 4.217 6.662 1.00 0.00 N ATOM 254 CA GLY A 517 6.362 4.378 5.909 1.00 0.00 C ATOM 255 C GLY A 517 6.178 5.433 4.854 1.00 0.00 C ATOM 256 O GLY A 517 6.905 6.427 4.814 1.00 0.00 O ATOM 0 H GLY A 517 4.721 5.089 6.990 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.176 4.658 6.578 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.641 3.432 5.445 1.00 0.00 H new ATOM 260 N CYS A 518 5.175 5.241 4.011 1.00 0.00 N ATOM 261 CA CYS A 518 4.744 6.296 3.128 1.00 0.00 C ATOM 262 C CYS A 518 3.233 6.261 3.006 1.00 0.00 C ATOM 263 O CYS A 518 2.631 5.199 2.934 1.00 0.00 O ATOM 264 CB CYS A 518 5.408 6.174 1.754 1.00 0.00 C ATOM 265 SG CYS A 518 4.793 4.809 0.714 1.00 0.00 S ATOM 0 H CYS A 518 4.652 4.369 3.925 1.00 0.00 H new ATOM 0 HA CYS A 518 5.047 7.255 3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.268 7.111 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.481 6.046 1.897 1.00 0.00 H new ATOM 0 HG CYS A 518 3.654 4.389 1.178 1.00 0.00 H new ATOM 270 N HIS A 519 2.621 7.422 2.940 1.00 0.00 N ATOM 271 CA HIS A 519 1.171 7.497 2.901 1.00 0.00 C ATOM 272 C HIS A 519 0.713 7.843 1.498 1.00 0.00 C ATOM 273 O HIS A 519 -0.316 8.488 1.305 1.00 0.00 O ATOM 274 CB HIS A 519 0.647 8.524 3.917 1.00 0.00 C ATOM 275 CG HIS A 519 0.914 8.150 5.347 1.00 0.00 C ATOM 276 ND1 HIS A 519 -0.025 7.556 6.165 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.026 8.289 6.104 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.499 7.347 7.356 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.743 7.780 7.347 1.00 0.00 N ATOM 0 H HIS A 519 3.097 8.324 2.912 1.00 0.00 H new ATOM 0 HA HIS A 519 0.762 6.524 3.174 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.106 9.491 3.712 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.427 8.645 3.777 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.978 7.316 5.890 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.964 8.721 5.789 1.00 0.00 H new ATOM 0 HE1 HIS A 519 -0.006 6.897 8.198 1.00 0.00 H new ATOM 288 N LYS A 520 1.494 7.410 0.516 1.00 0.00 N ATOM 289 CA LYS A 520 1.203 7.704 -0.877 1.00 0.00 C ATOM 290 C LYS A 520 0.295 6.646 -1.486 1.00 0.00 C ATOM 291 O LYS A 520 -0.486 6.938 -2.394 1.00 0.00 O ATOM 292 CB LYS A 520 2.500 7.799 -1.682 1.00 0.00 C ATOM 293 CG LYS A 520 3.325 6.523 -1.659 1.00 0.00 C ATOM 294 CD LYS A 520 4.512 6.603 -2.599 1.00 0.00 C ATOM 295 CE LYS A 520 5.485 7.684 -2.176 1.00 0.00 C ATOM 296 NZ LYS A 520 6.342 7.237 -1.049 1.00 0.00 N ATOM 0 H LYS A 520 2.336 6.853 0.662 1.00 0.00 H new ATOM 0 HA LYS A 520 0.685 8.662 -0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.259 8.047 -2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.102 8.618 -1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.677 6.336 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.696 5.678 -1.939 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.024 5.641 -2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.162 6.803 -3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 520 6.112 7.962 -3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 520 4.933 8.577 -1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.396 7.990 -0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 5.934 6.382 -0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 7.297 7.025 -1.402 1.00 0.00 H new ATOM 310 N VAL A 521 0.386 5.414 -0.997 1.00 0.00 N ATOM 311 CA VAL A 521 -0.386 4.316 -1.554 1.00 0.00 C ATOM 312 C VAL A 521 -1.240 3.675 -0.473 1.00 0.00 C ATOM 313 O VAL A 521 -0.968 3.819 0.722 1.00 0.00 O ATOM 314 CB VAL A 521 0.509 3.233 -2.194 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.254 3.782 -3.403 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.481 2.674 -1.169 1.00 0.00 C ATOM 0 H VAL A 521 0.988 5.153 -0.216 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.017 4.739 -2.336 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.133 2.422 -2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.877 2.998 -3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.536 4.125 -4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.884 4.616 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.104 1.912 -1.637 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.113 3.478 -0.791 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.924 2.231 -0.343 1.00 0.00 H new ATOM 326 N ASN A 522 -2.276 2.988 -0.901 1.00 0.00 N ATOM 327 CA ASN A 522 -3.216 2.388 0.028 1.00 0.00 C ATOM 328 C ASN A 522 -3.473 0.931 -0.307 1.00 0.00 C ATOM 329 O ASN A 522 -3.437 0.522 -1.470 1.00 0.00 O ATOM 330 CB ASN A 522 -4.535 3.162 0.048 1.00 0.00 C ATOM 331 CG ASN A 522 -4.701 4.059 -1.162 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.441 5.260 -1.103 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.106 3.480 -2.276 1.00 0.00 N ATOM 0 H ASN A 522 -2.491 2.829 -1.885 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.767 2.436 1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.365 2.457 0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.584 3.767 0.954 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.213 4.031 -3.128 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.312 2.481 -2.286 1.00 0.00 H new ATOM 340 N TYR A 523 -3.738 0.161 0.737 1.00 0.00 N ATOM 341 CA TYR A 523 -3.975 -1.264 0.619 1.00 0.00 C ATOM 342 C TYR A 523 -5.311 -1.607 1.265 1.00 0.00 C ATOM 343 O TYR A 523 -6.025 -0.726 1.742 1.00 0.00 O ATOM 344 CB TYR A 523 -2.859 -2.054 1.316 1.00 0.00 C ATOM 345 CG TYR A 523 -1.460 -1.778 0.801 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.940 -2.498 -0.266 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.648 -0.821 1.402 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.345 -2.275 -0.719 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.638 -0.589 0.947 1.00 0.00 C ATOM 350 CZ TYR A 523 1.129 -1.321 -0.111 1.00 0.00 C ATOM 351 OH TYR A 523 2.414 -1.103 -0.557 1.00 0.00 O ATOM 0 H TYR A 523 -3.794 0.512 1.693 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.990 -1.532 -0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.888 -1.830 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.066 -3.119 1.208 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.551 -3.245 -0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.028 -0.250 2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.734 -2.848 -1.548 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.254 0.162 1.419 1.00 0.00 H new ATOM 0 HH TYR A 523 2.513 -1.469 -1.461 1.00 0.00 H new ATOM 361 N CYS A 524 -5.633 -2.888 1.323 1.00 0.00 N ATOM 362 CA CYS A 524 -6.905 -3.317 1.877 1.00 0.00 C ATOM 363 C CYS A 524 -6.672 -4.134 3.140 1.00 0.00 C ATOM 364 O CYS A 524 -7.570 -4.299 3.970 1.00 0.00 O ATOM 365 CB CYS A 524 -7.692 -4.133 0.845 1.00 0.00 C ATOM 366 SG CYS A 524 -7.083 -5.830 0.592 1.00 0.00 S ATOM 0 H CYS A 524 -5.034 -3.646 0.995 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.493 -2.435 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.735 -4.179 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.668 -3.607 -0.109 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.896 -6.039 -0.677 1.00 0.00 H new ATOM 371 N SER A 525 -5.450 -4.628 3.282 1.00 0.00 N ATOM 372 CA SER A 525 -5.069 -5.467 4.399 1.00 0.00 C ATOM 373 C SER A 525 -3.552 -5.434 4.546 1.00 0.00 C ATOM 374 O SER A 525 -2.847 -5.026 3.619 1.00 0.00 O ATOM 375 CB SER A 525 -5.558 -6.901 4.162 1.00 0.00 C ATOM 376 OG SER A 525 -5.158 -7.782 5.200 1.00 0.00 O ATOM 0 H SER A 525 -4.694 -4.454 2.619 1.00 0.00 H new ATOM 0 HA SER A 525 -5.526 -5.097 5.317 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.645 -6.904 4.084 1.00 0.00 H new ATOM 0 HB3 SER A 525 -5.169 -7.263 3.210 1.00 0.00 H new ATOM 0 HG SER A 525 -5.492 -8.684 5.010 1.00 0.00 H new ATOM 382 N THR A 526 -3.053 -5.858 5.698 1.00 0.00 N ATOM 383 CA THR A 526 -1.622 -5.869 5.956 1.00 0.00 C ATOM 384 C THR A 526 -0.905 -6.854 5.028 1.00 0.00 C ATOM 385 O THR A 526 0.285 -6.705 4.743 1.00 0.00 O ATOM 386 CB THR A 526 -1.343 -6.245 7.420 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.326 -5.630 8.265 1.00 0.00 O ATOM 388 CG2 THR A 526 0.045 -5.791 7.843 1.00 0.00 C ATOM 0 H THR A 526 -3.622 -6.200 6.472 1.00 0.00 H new ATOM 0 HA THR A 526 -1.241 -4.866 5.763 1.00 0.00 H new ATOM 0 HB THR A 526 -1.395 -7.330 7.515 1.00 0.00 H new ATOM 0 HG1 THR A 526 -2.151 -5.870 9.199 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.218 -6.069 8.883 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.793 -6.269 7.211 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.121 -4.709 7.739 1.00 0.00 H new ATOM 396 N PHE A 527 -1.641 -7.856 4.552 1.00 0.00 N ATOM 397 CA PHE A 527 -1.093 -8.849 3.637 1.00 0.00 C ATOM 398 C PHE A 527 -0.624 -8.193 2.340 1.00 0.00 C ATOM 399 O PHE A 527 0.501 -8.415 1.896 1.00 0.00 O ATOM 400 CB PHE A 527 -2.147 -9.917 3.336 1.00 0.00 C ATOM 401 CG PHE A 527 -1.740 -10.903 2.275 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.029 -12.046 2.602 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.079 -10.685 0.948 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.661 -12.951 1.626 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.714 -11.585 -0.029 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.004 -12.721 0.309 1.00 0.00 C ATOM 0 H PHE A 527 -2.623 -8.000 4.788 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.232 -9.319 4.112 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.370 -10.460 4.254 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.068 -9.425 3.025 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.760 -12.231 3.631 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -2.635 -9.800 0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.105 -13.838 1.893 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -1.983 -11.403 -1.059 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.718 -13.428 -0.456 1.00 0.00 H new ATOM 416 N CYS A 528 -1.480 -7.367 1.749 1.00 0.00 N ATOM 417 CA CYS A 528 -1.145 -6.678 0.512 1.00 0.00 C ATOM 418 C CYS A 528 0.020 -5.720 0.731 1.00 0.00 C ATOM 419 O CYS A 528 0.855 -5.534 -0.153 1.00 0.00 O ATOM 420 CB CYS A 528 -2.364 -5.956 -0.036 1.00 0.00 C ATOM 421 SG CYS A 528 -3.765 -7.074 -0.318 1.00 0.00 S ATOM 0 H CYS A 528 -2.412 -7.159 2.108 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.831 -7.415 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.663 -5.173 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.101 -5.465 -0.973 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.866 -6.492 0.054 1.00 0.00 H new ATOM 426 N GLN A 529 0.070 -5.128 1.917 1.00 0.00 N ATOM 427 CA GLN A 529 1.172 -4.251 2.289 1.00 0.00 C ATOM 428 C GLN A 529 2.493 -5.015 2.191 1.00 0.00 C ATOM 429 O GLN A 529 3.475 -4.523 1.628 1.00 0.00 O ATOM 430 CB GLN A 529 0.965 -3.721 3.720 1.00 0.00 C ATOM 431 CG GLN A 529 2.242 -3.291 4.425 1.00 0.00 C ATOM 432 CD GLN A 529 2.669 -1.884 4.069 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.283 -0.929 4.733 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.464 -1.744 3.021 1.00 0.00 N ATOM 0 H GLN A 529 -0.642 -5.240 2.639 1.00 0.00 H new ATOM 0 HA GLN A 529 1.202 -3.402 1.606 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.282 -2.873 3.684 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.480 -4.496 4.314 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.096 -3.359 5.503 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.043 -3.984 4.168 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.763 -2.565 2.494 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.778 -0.815 2.740 1.00 0.00 H new ATOM 443 N ARG A 530 2.503 -6.220 2.754 1.00 0.00 N ATOM 444 CA ARG A 530 3.706 -7.041 2.781 1.00 0.00 C ATOM 445 C ARG A 530 4.028 -7.640 1.414 1.00 0.00 C ATOM 446 O ARG A 530 5.195 -7.767 1.055 1.00 0.00 O ATOM 447 CB ARG A 530 3.594 -8.145 3.825 1.00 0.00 C ATOM 448 CG ARG A 530 3.472 -7.630 5.244 1.00 0.00 C ATOM 449 CD ARG A 530 3.358 -8.776 6.229 1.00 0.00 C ATOM 450 NE ARG A 530 3.080 -8.315 7.587 1.00 0.00 N ATOM 451 CZ ARG A 530 2.115 -8.817 8.354 1.00 0.00 C ATOM 452 NH1 ARG A 530 1.333 -9.785 7.893 1.00 0.00 N ATOM 453 NH2 ARG A 530 1.928 -8.347 9.578 1.00 0.00 N ATOM 0 H ARG A 530 1.690 -6.648 3.197 1.00 0.00 H new ATOM 0 HA ARG A 530 4.528 -6.380 3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.726 -8.763 3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.471 -8.789 3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.341 -7.020 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 530 2.597 -6.986 5.327 1.00 0.00 H new ATOM 0 HD2 ARG A 530 2.565 -9.451 5.907 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.285 -9.349 6.225 1.00 0.00 H new ATOM 0 HE ARG A 530 3.658 -7.566 7.969 1.00 0.00 H new ATOM 0 HH11 ARG A 530 1.471 -10.146 6.949 1.00 0.00 H new ATOM 0 HH12 ARG A 530 0.594 -10.168 8.483 1.00 0.00 H new ATOM 0 HH21 ARG A 530 2.524 -7.599 9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 530 1.188 -8.733 10.165 1.00 0.00 H new ATOM 467 N LYS A 531 3.008 -8.031 0.659 1.00 0.00 N ATOM 468 CA LYS A 531 3.244 -8.662 -0.636 1.00 0.00 C ATOM 469 C LYS A 531 3.794 -7.659 -1.641 1.00 0.00 C ATOM 470 O LYS A 531 4.647 -7.992 -2.463 1.00 0.00 O ATOM 471 CB LYS A 531 1.975 -9.361 -1.165 1.00 0.00 C ATOM 472 CG LYS A 531 0.768 -8.464 -1.446 1.00 0.00 C ATOM 473 CD LYS A 531 0.860 -7.744 -2.790 1.00 0.00 C ATOM 474 CE LYS A 531 1.049 -8.714 -3.945 1.00 0.00 C ATOM 475 NZ LYS A 531 1.146 -8.009 -5.250 1.00 0.00 N ATOM 0 H LYS A 531 2.026 -7.926 0.914 1.00 0.00 H new ATOM 0 HA LYS A 531 3.999 -9.435 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 531 2.233 -9.884 -2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.676 -10.119 -0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 531 -0.139 -9.068 -1.425 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.678 -7.725 -0.650 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -0.047 -7.161 -2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.692 -7.040 -2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.952 -9.302 -3.782 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.214 -9.414 -3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 1.554 -8.649 -5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.197 -7.712 -5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 1.755 -7.172 -5.148 1.00 0.00 H new ATOM 489 N ASP A 532 3.306 -6.431 -1.562 1.00 0.00 N ATOM 490 CA ASP A 532 3.772 -5.357 -2.437 1.00 0.00 C ATOM 491 C ASP A 532 5.181 -4.918 -2.058 1.00 0.00 C ATOM 492 O ASP A 532 5.869 -4.272 -2.839 1.00 0.00 O ATOM 493 CB ASP A 532 2.810 -4.162 -2.367 1.00 0.00 C ATOM 494 CG ASP A 532 3.095 -3.112 -3.425 1.00 0.00 C ATOM 495 OD1 ASP A 532 3.137 -3.470 -4.624 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.274 -1.927 -3.068 1.00 0.00 O ATOM 0 H ASP A 532 2.584 -6.149 -0.899 1.00 0.00 H new ATOM 0 HA ASP A 532 3.795 -5.736 -3.459 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.787 -4.519 -2.483 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.878 -3.704 -1.380 1.00 0.00 H new ATOM 501 N TRP A 533 5.620 -5.351 -0.878 1.00 0.00 N ATOM 502 CA TRP A 533 6.893 -4.913 -0.308 1.00 0.00 C ATOM 503 C TRP A 533 8.079 -5.233 -1.222 1.00 0.00 C ATOM 504 O TRP A 533 9.089 -4.548 -1.194 1.00 0.00 O ATOM 505 CB TRP A 533 7.109 -5.545 1.069 1.00 0.00 C ATOM 506 CG TRP A 533 8.256 -4.938 1.812 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.455 -5.524 2.100 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.317 -3.609 2.342 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.259 -4.640 2.776 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.583 -3.459 2.938 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.426 -2.529 2.370 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.982 -2.277 3.551 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.823 -1.355 2.983 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.093 -1.237 3.565 1.00 0.00 C ATOM 0 H TRP A 533 5.108 -6.011 -0.293 1.00 0.00 H new ATOM 0 HA TRP A 533 6.840 -3.829 -0.206 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.200 -5.435 1.661 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.285 -6.614 0.949 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.730 -6.534 1.835 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.206 -4.831 3.104 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.447 -2.612 1.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.959 -2.183 4.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.144 -0.516 3.014 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.375 -0.306 4.034 1.00 0.00 H new ATOM 525 N LYS A 534 7.949 -6.265 -2.041 1.00 0.00 N ATOM 526 CA LYS A 534 9.007 -6.640 -2.980 1.00 0.00 C ATOM 527 C LYS A 534 9.319 -5.504 -3.945 1.00 0.00 C ATOM 528 O LYS A 534 10.484 -5.272 -4.267 1.00 0.00 O ATOM 529 CB LYS A 534 8.638 -7.910 -3.746 1.00 0.00 C ATOM 530 CG LYS A 534 8.778 -9.178 -2.922 1.00 0.00 C ATOM 531 CD LYS A 534 10.239 -9.501 -2.639 1.00 0.00 C ATOM 532 CE LYS A 534 10.998 -9.819 -3.919 1.00 0.00 C ATOM 533 NZ LYS A 534 12.436 -10.103 -3.667 1.00 0.00 N ATOM 0 H LYS A 534 7.122 -6.861 -2.078 1.00 0.00 H new ATOM 0 HA LYS A 534 9.905 -6.843 -2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.610 -7.827 -4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.272 -7.989 -4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 534 8.241 -9.063 -1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 534 8.316 -10.011 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 534 10.709 -8.655 -2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 534 10.300 -10.350 -1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 534 10.540 -10.680 -4.406 1.00 0.00 H new ATOM 0 HE3 LYS A 534 10.911 -8.979 -4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 12.911 -10.314 -4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 12.882 -9.273 -3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 12.522 -10.921 -3.030 1.00 0.00 H new ATOM 547 N ASP A 535 8.305 -4.796 -4.399 1.00 0.00 N ATOM 548 CA ASP A 535 8.541 -3.611 -5.212 1.00 0.00 C ATOM 549 C ASP A 535 8.568 -2.394 -4.317 1.00 0.00 C ATOM 550 O ASP A 535 9.359 -1.480 -4.476 1.00 0.00 O ATOM 551 CB ASP A 535 7.434 -3.434 -6.248 1.00 0.00 C ATOM 552 CG ASP A 535 7.866 -2.631 -7.463 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.055 -1.406 -7.344 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.992 -3.224 -8.553 1.00 0.00 O ATOM 0 H ASP A 535 7.323 -5.012 -4.225 1.00 0.00 H new ATOM 0 HA ASP A 535 9.493 -3.729 -5.729 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.092 -4.416 -6.574 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.583 -2.939 -5.779 1.00 0.00 H new ATOM 559 N HIS A 536 7.692 -2.414 -3.351 1.00 0.00 N ATOM 560 CA HIS A 536 7.442 -1.263 -2.532 1.00 0.00 C ATOM 561 C HIS A 536 8.666 -0.895 -1.709 1.00 0.00 C ATOM 562 O HIS A 536 8.905 0.269 -1.459 1.00 0.00 O ATOM 563 CB HIS A 536 6.248 -1.523 -1.616 1.00 0.00 C ATOM 564 CG HIS A 536 5.658 -0.287 -1.027 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.037 0.687 -1.778 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.573 0.123 0.268 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.607 1.634 -0.942 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.899 1.334 0.301 1.00 0.00 N ATOM 0 H HIS A 536 7.131 -3.231 -3.110 1.00 0.00 H new ATOM 0 HA HIS A 536 7.215 -0.423 -3.188 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.477 -2.048 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.560 -2.186 -0.809 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.964 -0.406 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.087 2.530 -1.249 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.674 1.884 1.130 1.00 0.00 H new ATOM 576 N GLN A 537 9.453 -1.883 -1.305 1.00 0.00 N ATOM 577 CA GLN A 537 10.594 -1.621 -0.427 1.00 0.00 C ATOM 578 C GLN A 537 11.645 -0.737 -1.098 1.00 0.00 C ATOM 579 O GLN A 537 12.344 0.017 -0.420 1.00 0.00 O ATOM 580 CB GLN A 537 11.238 -2.922 0.049 1.00 0.00 C ATOM 581 CG GLN A 537 11.967 -3.689 -1.040 1.00 0.00 C ATOM 582 CD GLN A 537 12.431 -5.051 -0.565 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.540 -5.199 -0.050 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.578 -6.048 -0.716 1.00 0.00 N ATOM 0 H GLN A 537 9.329 -2.862 -1.565 1.00 0.00 H new ATOM 0 HA GLN A 537 10.203 -1.084 0.437 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.941 -2.695 0.851 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.465 -3.563 0.474 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.309 -3.810 -1.900 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.827 -3.110 -1.376 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.669 -5.881 -1.148 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.828 -6.985 -0.400 1.00 0.00 H new ATOM 593 N HIS A 538 11.779 -0.836 -2.416 1.00 0.00 N ATOM 594 CA HIS A 538 12.737 0.010 -3.117 1.00 0.00 C ATOM 595 C HIS A 538 12.143 1.385 -3.411 1.00 0.00 C ATOM 596 O HIS A 538 12.884 2.347 -3.629 1.00 0.00 O ATOM 597 CB HIS A 538 13.276 -0.657 -4.404 1.00 0.00 C ATOM 598 CG HIS A 538 12.377 -0.606 -5.608 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.351 0.487 -6.440 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.516 -1.535 -6.083 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.481 0.197 -7.393 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.948 -1.019 -7.222 1.00 0.00 N ATOM 0 H HIS A 538 11.251 -1.477 -3.008 1.00 0.00 H new ATOM 0 HA HIS A 538 13.590 0.145 -2.452 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.223 -0.184 -4.664 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.492 -1.702 -4.183 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.313 -2.502 -5.648 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.231 0.860 -8.209 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.257 -1.473 -7.819 1.00 0.00 H new ATOM 610 N ILE A 539 10.816 1.488 -3.408 1.00 0.00 N ATOM 611 CA ILE A 539 10.161 2.770 -3.652 1.00 0.00 C ATOM 612 C ILE A 539 9.873 3.510 -2.335 1.00 0.00 C ATOM 613 O ILE A 539 10.127 4.710 -2.220 1.00 0.00 O ATOM 614 CB ILE A 539 8.860 2.593 -4.504 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.628 2.211 -3.675 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.080 1.554 -5.585 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.832 3.404 -3.183 1.00 0.00 C ATOM 0 H ILE A 539 10.179 0.709 -3.241 1.00 0.00 H new ATOM 0 HA ILE A 539 10.849 3.386 -4.231 1.00 0.00 H new ATOM 0 HB ILE A 539 8.655 3.568 -4.945 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.979 1.575 -4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.947 1.619 -2.817 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.168 1.440 -6.171 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.893 1.874 -6.237 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.338 0.600 -5.125 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.976 3.057 -2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.465 4.030 -2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.482 3.985 -4.036 1.00 0.00 H new ATOM 629 N CYS A 540 9.331 2.782 -1.371 1.00 0.00 N ATOM 630 CA CYS A 540 8.900 3.345 -0.103 1.00 0.00 C ATOM 631 C CYS A 540 10.001 4.170 0.563 1.00 0.00 C ATOM 632 O CYS A 540 11.118 3.700 0.799 1.00 0.00 O ATOM 633 CB CYS A 540 8.498 2.202 0.828 1.00 0.00 C ATOM 634 SG CYS A 540 7.493 2.720 2.249 1.00 0.00 S ATOM 0 H CYS A 540 9.177 1.777 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 540 8.058 4.010 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.942 1.460 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.400 1.712 1.194 1.00 0.00 H new ATOM 0 HG CYS A 540 6.498 3.447 1.835 1.00 0.00 H new ATOM 639 N GLY A 541 9.667 5.419 0.835 1.00 0.00 N ATOM 640 CA GLY A 541 10.609 6.310 1.469 1.00 0.00 C ATOM 641 C GLY A 541 10.307 7.765 1.206 1.00 0.00 C ATOM 642 O GLY A 541 9.658 8.427 2.010 1.00 0.00 O ATOM 0 H GLY A 541 8.758 5.832 0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.604 6.131 2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.614 6.082 1.113 1.00 0.00 H new