USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=14 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 516 THR OG1 : rot 180:sc= 0.113 USER MOD Set 1.2: A 529 GLN : amide:sc= -2.11! C(o=-2!,f=-8.9!) USER MOD Single : A 503 SER OG : rot 34:sc= 0.149 USER MOD Single : A 506 ASN : amide:sc= 1.17 K(o=1.2,f=-0.61) 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 519 HIS : no HE2:sc= -2.03! C(o=-2!,f=-5.1!) USER MOD Single : A 520 LYS NZ :NH3+ 177:sc= 0.136 (180deg=0.134) USER MOD Single : A 522 ASN :FLIP amide:sc=-0.00532 F(o=-0.82,f=-0.0053) USER MOD Single : A 523 TYR OH : rot 4:sc= 1.23 USER MOD Single : A 525 SER OG : rot -146:sc= 0.869 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ -168:sc= -1.54 (180deg=-1.83!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.0338 F(o=-1.6!,f=-0.034) USER MOD Single : A 538 HIS :FLIP no HE2:sc=-0.00316 F(o=-2.4,f=-0.0032) USER MOD Single : A 542 GLN :FLIP amide:sc= -0.0244 F(o=-1.4!,f=-0.024) USER MOD Single : A 543 SER OG : rot 180:sc= -1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -7.648 -0.559 -1.584 1.00 0.95 N ATOM 2 CA SER A 503 -7.360 -1.699 -0.746 1.00 0.77 C ATOM 3 C SER A 503 -5.870 -1.946 -0.858 1.00 0.65 C ATOM 4 O SER A 503 -5.128 -0.991 -1.102 1.00 0.91 O ATOM 5 CB SER A 503 -8.168 -2.911 -1.212 1.00 0.84 C ATOM 6 OG SER A 503 -9.550 -2.601 -1.264 1.00 1.32 O ATOM 0 HA SER A 503 -7.637 -1.519 0.293 1.00 0.77 H new ATOM 0 HB2 SER A 503 -7.824 -3.227 -2.197 1.00 0.84 H new ATOM 0 HB3 SER A 503 -8.003 -3.747 -0.533 1.00 0.84 H new ATOM 0 HG SER A 503 -9.665 -1.664 -1.525 1.00 1.32 H new ATOM 12 N CYS A 504 -5.409 -3.175 -0.662 1.00 0.45 N ATOM 13 CA CYS A 504 -4.036 -3.482 -0.998 1.00 0.34 C ATOM 14 C CYS A 504 -3.752 -2.983 -2.405 1.00 0.38 C ATOM 15 O CYS A 504 -4.405 -3.396 -3.365 1.00 0.47 O ATOM 16 CB CYS A 504 -3.721 -4.980 -0.926 1.00 0.25 C ATOM 17 SG CYS A 504 -2.021 -5.333 -1.482 1.00 0.27 S ATOM 0 H CYS A 504 -5.952 -3.951 -0.283 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.403 -2.985 -0.263 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -3.850 -5.331 0.098 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.429 -5.532 -1.544 1.00 0.25 H new ATOM 22 N VAL A 505 -2.787 -2.088 -2.521 1.00 0.38 N ATOM 23 CA VAL A 505 -2.411 -1.532 -3.812 1.00 0.44 C ATOM 24 C VAL A 505 -1.585 -2.561 -4.604 1.00 0.50 C ATOM 25 O VAL A 505 -0.886 -2.236 -5.563 1.00 0.63 O ATOM 26 CB VAL A 505 -1.633 -0.198 -3.630 1.00 0.44 C ATOM 27 CG1 VAL A 505 -1.448 0.522 -4.957 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.361 0.707 -2.650 1.00 0.45 C ATOM 0 H VAL A 505 -2.247 -1.728 -1.734 1.00 0.38 H new ATOM 0 HA VAL A 505 -3.314 -1.308 -4.380 1.00 0.44 H new ATOM 0 HB VAL A 505 -0.647 -0.441 -3.234 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -0.901 1.450 -4.794 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -0.887 -0.115 -5.641 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -2.424 0.747 -5.388 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -1.805 1.637 -2.532 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.359 0.926 -3.030 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.442 0.208 -1.684 1.00 0.45 H new ATOM 38 N ASN A 506 -1.702 -3.822 -4.206 1.00 0.50 N ATOM 39 CA ASN A 506 -0.925 -4.891 -4.817 1.00 0.58 C ATOM 40 C ASN A 506 -1.760 -6.157 -5.048 1.00 0.57 C ATOM 41 O ASN A 506 -1.669 -6.760 -6.119 1.00 0.67 O ATOM 42 CB ASN A 506 0.303 -5.214 -3.959 1.00 0.59 C ATOM 43 CG ASN A 506 1.307 -6.098 -4.682 1.00 0.74 C ATOM 44 OD1 ASN A 506 2.190 -5.604 -5.382 1.00 1.40 O ATOM 45 ND2 ASN A 506 1.189 -7.405 -4.511 1.00 1.28 N ATOM 0 H ASN A 506 -2.329 -4.129 -3.462 1.00 0.50 H new ATOM 0 HA ASN A 506 -0.599 -4.535 -5.794 1.00 0.58 H new ATOM 0 HB2 ASN A 506 0.790 -4.284 -3.664 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.019 -5.710 -3.043 1.00 0.59 H new ATOM 0 HD21 ASN A 506 1.844 -8.040 -4.967 1.00 1.28 H new ATOM 0 HD22 ASN A 506 0.443 -7.777 -3.923 1.00 1.28 H new ATOM 52 N CYS A 507 -2.584 -6.560 -4.075 1.00 0.50 N ATOM 53 CA CYS A 507 -3.345 -7.803 -4.222 1.00 0.56 C ATOM 54 C CYS A 507 -4.713 -7.792 -3.531 1.00 0.65 C ATOM 55 O CYS A 507 -5.719 -7.436 -4.140 1.00 0.81 O ATOM 56 CB CYS A 507 -2.555 -9.018 -3.718 1.00 0.60 C ATOM 57 SG CYS A 507 -0.974 -8.642 -2.897 1.00 0.54 S ATOM 0 H CYS A 507 -2.738 -6.059 -3.200 1.00 0.50 H new ATOM 0 HA CYS A 507 -3.518 -7.881 -5.295 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.183 -9.574 -3.021 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -2.357 -9.677 -4.564 1.00 0.60 H new ATOM 62 N GLY A 508 -4.732 -8.195 -2.260 1.00 0.66 N ATOM 63 CA GLY A 508 -5.969 -8.622 -1.622 1.00 0.84 C ATOM 64 C GLY A 508 -6.840 -7.513 -1.072 1.00 0.72 C ATOM 65 O GLY A 508 -7.145 -6.539 -1.763 1.00 1.20 O ATOM 0 H GLY A 508 -3.909 -8.233 -1.659 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -6.552 -9.192 -2.346 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -5.720 -9.302 -0.807 1.00 0.84 H new ATOM 69 N ARG A 509 -7.251 -7.678 0.180 1.00 0.81 N ATOM 70 CA ARG A 509 -8.256 -6.809 0.778 1.00 1.00 C ATOM 71 C ARG A 509 -7.713 -5.437 1.153 1.00 0.78 C ATOM 72 O ARG A 509 -6.645 -5.037 0.708 1.00 0.64 O ATOM 73 CB ARG A 509 -8.888 -7.468 2.002 1.00 1.37 C ATOM 74 CG ARG A 509 -10.051 -8.380 1.660 1.00 1.95 C ATOM 75 CD ARG A 509 -10.985 -8.541 2.844 1.00 2.44 C ATOM 76 NE ARG A 509 -12.264 -9.131 2.457 1.00 3.01 N ATOM 77 CZ ARG A 509 -13.329 -8.416 2.077 1.00 3.95 C ATOM 78 NH1 ARG A 509 -13.237 -7.095 1.942 1.00 4.43 N ATOM 79 NH2 ARG A 509 -14.477 -9.028 1.808 1.00 4.80 N ATOM 0 H ARG A 509 -6.902 -8.408 0.802 1.00 0.81 H new ATOM 0 HA ARG A 509 -9.016 -6.657 0.012 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -8.127 -8.043 2.530 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -9.233 -6.693 2.686 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -10.601 -7.971 0.812 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -9.674 -9.356 1.355 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -10.510 -9.169 3.598 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -11.159 -7.568 3.303 1.00 2.44 H new ATOM 0 HE ARG A 509 -12.350 -10.147 2.478 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -12.352 -6.624 2.128 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -14.052 -6.554 1.652 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -14.546 -10.042 1.891 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -15.289 -8.484 1.518 1.00 4.80 H new ATOM 93 N GLU A 510 -8.463 -4.747 2.005 1.00 0.87 N ATOM 94 CA GLU A 510 -8.312 -3.308 2.212 1.00 0.88 C ATOM 95 C GLU A 510 -6.904 -2.926 2.638 1.00 0.83 C ATOM 96 O GLU A 510 -6.299 -2.041 2.037 1.00 1.35 O ATOM 97 CB GLU A 510 -9.313 -2.792 3.260 1.00 1.08 C ATOM 98 CG GLU A 510 -10.451 -3.752 3.597 1.00 1.42 C ATOM 99 CD GLU A 510 -11.340 -4.082 2.416 1.00 2.04 C ATOM 100 OE1 GLU A 510 -12.171 -3.235 2.030 1.00 2.82 O ATOM 101 OE2 GLU A 510 -11.226 -5.204 1.883 1.00 2.18 O ATOM 0 H GLU A 510 -9.196 -5.170 2.574 1.00 0.87 H new ATOM 0 HA GLU A 510 -8.515 -2.841 1.248 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -8.769 -2.562 4.176 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.742 -1.857 2.900 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -10.030 -4.676 3.992 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -11.060 -3.315 4.388 1.00 1.42 H new ATOM 108 N ALA A 511 -6.391 -3.596 3.654 1.00 0.56 N ATOM 109 CA ALA A 511 -5.084 -3.269 4.222 1.00 0.49 C ATOM 110 C ALA A 511 -4.832 -4.033 5.508 1.00 0.47 C ATOM 111 O ALA A 511 -5.769 -4.432 6.205 1.00 0.69 O ATOM 112 CB ALA A 511 -4.973 -1.775 4.507 1.00 0.66 C ATOM 0 H ALA A 511 -6.860 -4.378 4.110 1.00 0.56 H new ATOM 0 HA ALA A 511 -4.336 -3.557 3.484 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -3.992 -1.557 4.929 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -5.101 -1.217 3.579 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -5.747 -1.482 5.217 1.00 0.66 H new ATOM 118 N MET A 512 -3.559 -4.246 5.800 1.00 0.46 N ATOM 119 CA MET A 512 -3.139 -4.748 7.092 1.00 0.54 C ATOM 120 C MET A 512 -2.403 -3.629 7.809 1.00 0.47 C ATOM 121 O MET A 512 -2.919 -3.042 8.756 1.00 0.51 O ATOM 122 CB MET A 512 -2.234 -5.974 6.942 1.00 0.73 C ATOM 123 CG MET A 512 -1.845 -6.606 8.269 1.00 0.86 C ATOM 124 SD MET A 512 -3.267 -7.257 9.162 1.00 1.15 S ATOM 125 CE MET A 512 -2.502 -7.738 10.708 1.00 2.04 C ATOM 0 H MET A 512 -2.793 -4.076 5.149 1.00 0.46 H new ATOM 0 HA MET A 512 -4.010 -5.061 7.667 1.00 0.54 H new ATOM 0 HB2 MET A 512 -2.742 -6.718 6.329 1.00 0.73 H new ATOM 0 HB3 MET A 512 -1.329 -5.685 6.407 1.00 0.73 H new ATOM 0 HG2 MET A 512 -1.132 -7.411 8.090 1.00 0.86 H new ATOM 0 HG3 MET A 512 -1.339 -5.864 8.887 1.00 0.86 H new ATOM 0 HE1 MET A 512 -3.257 -8.161 11.371 1.00 2.04 H new ATOM 0 HE2 MET A 512 -1.729 -8.482 10.516 1.00 2.04 H new ATOM 0 HE3 MET A 512 -2.054 -6.864 11.180 1.00 2.04 H new ATOM 135 N SER A 513 -1.197 -3.336 7.340 1.00 0.42 N ATOM 136 CA SER A 513 -0.474 -2.160 7.782 1.00 0.37 C ATOM 137 C SER A 513 -0.219 -1.227 6.614 1.00 0.29 C ATOM 138 O SER A 513 -0.479 -1.559 5.454 1.00 0.34 O ATOM 139 CB SER A 513 0.859 -2.525 8.429 1.00 0.44 C ATOM 140 OG SER A 513 1.610 -3.403 7.604 1.00 0.99 O ATOM 0 H SER A 513 -0.701 -3.902 6.651 1.00 0.42 H new ATOM 0 HA SER A 513 -1.095 -1.662 8.527 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.434 -1.619 8.617 1.00 0.44 H new ATOM 0 HB3 SER A 513 0.680 -2.995 9.396 1.00 0.44 H new ATOM 0 HG SER A 513 2.459 -3.618 8.043 1.00 0.99 H new ATOM 146 N GLU A 514 0.285 -0.055 6.938 1.00 0.28 N ATOM 147 CA GLU A 514 0.738 0.886 5.942 1.00 0.25 C ATOM 148 C GLU A 514 2.245 0.755 5.781 1.00 0.26 C ATOM 149 O GLU A 514 2.914 0.302 6.707 1.00 0.33 O ATOM 150 CB GLU A 514 0.380 2.286 6.384 1.00 0.29 C ATOM 151 CG GLU A 514 -1.079 2.435 6.730 1.00 0.42 C ATOM 152 CD GLU A 514 -1.297 3.393 7.875 1.00 0.73 C ATOM 153 OE1 GLU A 514 -0.713 3.165 8.959 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.038 4.380 7.701 1.00 0.98 O ATOM 0 H GLU A 514 0.391 0.270 7.899 1.00 0.28 H new ATOM 0 HA GLU A 514 0.258 0.681 4.985 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.983 2.553 7.251 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.634 2.989 5.590 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.624 2.787 5.855 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.491 1.460 6.991 1.00 0.42 H new ATOM 161 N CYS A 515 2.757 1.132 4.607 1.00 0.26 N ATOM 162 CA CYS A 515 4.197 1.109 4.324 1.00 0.29 C ATOM 163 C CYS A 515 5.008 1.589 5.521 1.00 0.28 C ATOM 164 O CYS A 515 4.982 2.763 5.861 1.00 0.27 O ATOM 165 CB CYS A 515 4.496 1.988 3.109 1.00 0.32 C ATOM 166 SG CYS A 515 6.263 2.338 2.830 1.00 0.38 S ATOM 0 H CYS A 515 2.188 1.461 3.827 1.00 0.26 H new ATOM 0 HA CYS A 515 4.485 0.079 4.115 1.00 0.29 H new ATOM 0 HB2 CYS A 515 4.092 1.503 2.220 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.967 2.934 3.224 1.00 0.32 H new ATOM 171 N THR A 516 5.745 0.677 6.137 1.00 0.30 N ATOM 172 CA THR A 516 6.459 0.955 7.377 1.00 0.31 C ATOM 173 C THR A 516 7.666 1.879 7.175 1.00 0.39 C ATOM 174 O THR A 516 8.603 1.886 7.979 1.00 0.67 O ATOM 175 CB THR A 516 6.905 -0.354 8.050 1.00 0.36 C ATOM 176 OG1 THR A 516 7.681 -1.141 7.134 1.00 0.53 O ATOM 177 CG2 THR A 516 5.703 -1.160 8.515 1.00 0.63 C ATOM 0 H THR A 516 5.866 -0.276 5.793 1.00 0.30 H new ATOM 0 HA THR A 516 5.758 1.479 8.027 1.00 0.31 H new ATOM 0 HB THR A 516 7.514 -0.098 8.917 1.00 0.36 H new ATOM 0 HG1 THR A 516 7.961 -1.971 7.572 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.043 -2.081 8.988 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.128 -0.575 9.233 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.074 -1.403 7.658 1.00 0.63 H new ATOM 185 N GLY A 517 7.644 2.645 6.096 1.00 0.34 N ATOM 186 CA GLY A 517 8.622 3.686 5.898 1.00 0.39 C ATOM 187 C GLY A 517 7.984 5.061 5.928 1.00 0.36 C ATOM 188 O GLY A 517 8.673 6.072 6.062 1.00 0.40 O ATOM 0 H GLY A 517 6.957 2.560 5.347 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.386 3.621 6.673 1.00 0.39 H new ATOM 0 HA3 GLY A 517 9.124 3.538 4.942 1.00 0.39 H new ATOM 192 N CYS A 518 6.654 5.097 5.836 1.00 0.33 N ATOM 193 CA CYS A 518 5.929 6.360 5.756 1.00 0.33 C ATOM 194 C CYS A 518 4.461 6.193 6.173 1.00 0.28 C ATOM 195 O CYS A 518 3.886 7.044 6.852 1.00 0.31 O ATOM 196 CB CYS A 518 5.992 6.892 4.328 1.00 0.34 C ATOM 197 SG CYS A 518 5.066 5.875 3.127 1.00 0.31 S ATOM 0 H CYS A 518 6.061 4.267 5.815 1.00 0.33 H new ATOM 0 HA CYS A 518 6.399 7.064 6.442 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.599 7.908 4.310 1.00 0.34 H new ATOM 0 HB3 CYS A 518 7.035 6.948 4.016 1.00 0.34 H new ATOM 202 N HIS A 519 3.889 5.067 5.750 1.00 0.25 N ATOM 203 CA HIS A 519 2.475 4.717 5.937 1.00 0.23 C ATOM 204 C HIS A 519 1.582 5.561 5.027 1.00 0.25 C ATOM 205 O HIS A 519 0.394 5.729 5.290 1.00 0.30 O ATOM 206 CB HIS A 519 1.998 4.816 7.403 1.00 0.25 C ATOM 207 CG HIS A 519 2.694 3.908 8.369 1.00 0.24 C ATOM 208 ND1 HIS A 519 2.044 3.307 9.425 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.972 3.505 8.442 1.00 0.27 C ATOM 210 CE1 HIS A 519 2.906 2.573 10.104 1.00 0.30 C ATOM 211 NE2 HIS A 519 4.084 2.676 9.526 1.00 0.31 N ATOM 0 H HIS A 519 4.411 4.347 5.251 1.00 0.25 H new ATOM 0 HA HIS A 519 2.389 3.667 5.659 1.00 0.23 H new ATOM 0 HB2 HIS A 519 2.127 5.844 7.740 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.930 4.602 7.435 1.00 0.25 H new ATOM 0 HD1 HIS A 519 1.054 3.412 9.647 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.768 3.784 7.768 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.683 1.988 10.984 1.00 0.30 H new ATOM 220 N LYS A 520 2.159 6.060 3.934 1.00 0.25 N ATOM 221 CA LYS A 520 1.415 6.855 2.952 1.00 0.28 C ATOM 222 C LYS A 520 0.604 5.969 2.012 1.00 0.28 C ATOM 223 O LYS A 520 -0.194 6.461 1.217 1.00 0.35 O ATOM 224 CB LYS A 520 2.367 7.718 2.122 1.00 0.32 C ATOM 225 CG LYS A 520 2.953 8.903 2.872 1.00 0.46 C ATOM 226 CD LYS A 520 3.929 9.690 2.003 1.00 0.72 C ATOM 227 CE LYS A 520 3.286 10.147 0.703 1.00 1.38 C ATOM 228 NZ LYS A 520 4.190 11.025 -0.089 1.00 2.27 N ATOM 0 H LYS A 520 3.144 5.928 3.704 1.00 0.25 H new ATOM 0 HA LYS A 520 0.731 7.494 3.511 1.00 0.28 H new ATOM 0 HB2 LYS A 520 3.183 7.093 1.760 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.834 8.086 1.245 1.00 0.32 H new ATOM 0 HG2 LYS A 520 2.148 9.560 3.202 1.00 0.46 H new ATOM 0 HG3 LYS A 520 3.465 8.551 3.768 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.289 10.558 2.555 1.00 0.72 H new ATOM 0 HD3 LYS A 520 4.798 9.071 1.781 1.00 0.72 H new ATOM 0 HE2 LYS A 520 3.014 9.276 0.107 1.00 1.38 H new ATOM 0 HE3 LYS A 520 2.363 10.683 0.924 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 3.732 11.272 -0.990 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 4.389 11.893 0.448 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 5.081 10.524 -0.280 1.00 2.27 H new ATOM 242 N VAL A 521 0.814 4.664 2.104 1.00 0.26 N ATOM 243 CA VAL A 521 0.147 3.696 1.244 1.00 0.28 C ATOM 244 C VAL A 521 -0.190 2.474 2.074 1.00 0.23 C ATOM 245 O VAL A 521 0.376 2.286 3.154 1.00 0.23 O ATOM 246 CB VAL A 521 1.021 3.274 0.040 1.00 0.32 C ATOM 247 CG1 VAL A 521 1.128 4.401 -0.978 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.403 2.848 0.512 1.00 0.31 C ATOM 0 H VAL A 521 1.454 4.245 2.779 1.00 0.26 H new ATOM 0 HA VAL A 521 -0.752 4.162 0.840 1.00 0.28 H new ATOM 0 HB VAL A 521 0.542 2.425 -0.447 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.748 4.078 -1.814 1.00 0.41 H new ATOM 0 HG12 VAL A 521 0.133 4.658 -1.342 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.580 5.274 -0.508 1.00 0.41 H new ATOM 0 HG21 VAL A 521 3.006 2.554 -0.347 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.885 3.680 1.026 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.310 2.004 1.196 1.00 0.31 H new ATOM 258 N ASN A 522 -1.079 1.636 1.580 1.00 0.26 N ATOM 259 CA ASN A 522 -1.568 0.518 2.369 1.00 0.25 C ATOM 260 C ASN A 522 -1.643 -0.742 1.528 1.00 0.25 C ATOM 261 O ASN A 522 -1.947 -0.699 0.337 1.00 0.30 O ATOM 262 CB ASN A 522 -2.935 0.850 2.988 1.00 0.32 C ATOM 263 CG ASN A 522 -3.980 1.231 1.951 1.00 0.45 C ATOM 264 OD1 ASN A 522 -4.789 0.272 1.534 1.00 0.88 O flip ATOM 265 ND2 ASN A 522 -4.076 2.392 1.547 1.00 1.19 N flip ATOM 0 H ASN A 522 -1.477 1.705 0.643 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.864 0.337 3.181 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -3.290 -0.011 3.554 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.818 1.671 3.696 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -3.434 3.106 1.891 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.797 2.638 0.869 1.00 1.19 H new ATOM 272 N TYR A 523 -1.336 -1.859 2.161 1.00 0.28 N ATOM 273 CA TYR A 523 -1.258 -3.135 1.474 1.00 0.25 C ATOM 274 C TYR A 523 -1.871 -4.226 2.339 1.00 0.25 C ATOM 275 O TYR A 523 -2.015 -4.053 3.551 1.00 0.40 O ATOM 276 CB TYR A 523 0.200 -3.474 1.164 1.00 0.36 C ATOM 277 CG TYR A 523 0.922 -2.426 0.345 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.884 -2.447 -1.044 1.00 0.55 C ATOM 279 CD2 TYR A 523 1.651 -1.421 0.965 1.00 0.61 C ATOM 280 CE1 TYR A 523 1.552 -1.494 -1.790 1.00 0.68 C ATOM 281 CE2 TYR A 523 2.322 -0.468 0.226 1.00 0.73 C ATOM 282 CZ TYR A 523 2.269 -0.506 -1.150 1.00 0.75 C ATOM 283 OH TYR A 523 2.949 0.439 -1.886 1.00 0.89 O ATOM 0 H TYR A 523 -1.135 -1.908 3.160 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.812 -3.068 0.538 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.735 -3.617 2.103 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.234 -4.423 0.630 1.00 0.36 H new ATOM 0 HD1 TYR A 523 0.324 -3.220 -1.549 1.00 0.55 H new ATOM 0 HD2 TYR A 523 1.694 -1.384 2.044 1.00 0.61 H new ATOM 0 HE1 TYR A 523 1.512 -1.523 -2.869 1.00 0.68 H new ATOM 0 HE2 TYR A 523 2.887 0.305 0.725 1.00 0.73 H new ATOM 0 HH TYR A 523 2.763 0.307 -2.839 1.00 0.89 H new ATOM 293 N CYS A 524 -2.237 -5.339 1.717 1.00 0.15 N ATOM 294 CA CYS A 524 -2.882 -6.426 2.436 1.00 0.18 C ATOM 295 C CYS A 524 -1.867 -7.213 3.255 1.00 0.23 C ATOM 296 O CYS A 524 -2.160 -7.666 4.361 1.00 0.36 O ATOM 297 CB CYS A 524 -3.657 -7.335 1.466 1.00 0.26 C ATOM 298 SG CYS A 524 -2.679 -8.517 0.466 1.00 0.32 S ATOM 0 H CYS A 524 -2.099 -5.511 0.721 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.602 -5.998 3.134 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.385 -7.903 2.044 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.219 -6.699 0.783 1.00 0.26 H new ATOM 303 N SER A 525 -0.684 -7.379 2.700 1.00 0.20 N ATOM 304 CA SER A 525 0.414 -8.009 3.418 1.00 0.25 C ATOM 305 C SER A 525 1.671 -7.132 3.391 1.00 0.25 C ATOM 306 O SER A 525 1.665 -6.042 2.818 1.00 0.25 O ATOM 307 CB SER A 525 0.711 -9.396 2.847 1.00 0.32 C ATOM 308 OG SER A 525 1.702 -10.064 3.618 1.00 1.18 O ATOM 0 H SER A 525 -0.454 -7.086 1.750 1.00 0.20 H new ATOM 0 HA SER A 525 0.109 -8.124 4.458 1.00 0.25 H new ATOM 0 HB2 SER A 525 -0.203 -9.990 2.831 1.00 0.32 H new ATOM 0 HB3 SER A 525 1.050 -9.303 1.815 1.00 0.32 H new ATOM 0 HG SER A 525 2.256 -10.618 3.029 1.00 1.18 H new ATOM 314 N THR A 526 2.736 -7.598 4.033 1.00 0.29 N ATOM 315 CA THR A 526 4.013 -6.901 4.038 1.00 0.32 C ATOM 316 C THR A 526 4.713 -6.990 2.679 1.00 0.28 C ATOM 317 O THR A 526 5.355 -6.033 2.241 1.00 0.29 O ATOM 318 CB THR A 526 4.926 -7.485 5.128 1.00 0.40 C ATOM 319 OG1 THR A 526 4.203 -7.565 6.362 1.00 0.46 O ATOM 320 CG2 THR A 526 6.172 -6.633 5.322 1.00 0.45 C ATOM 0 H THR A 526 2.737 -8.469 4.564 1.00 0.29 H new ATOM 0 HA THR A 526 3.814 -5.850 4.246 1.00 0.32 H new ATOM 0 HB THR A 526 5.241 -8.480 4.813 1.00 0.40 H new ATOM 0 HG1 THR A 526 4.783 -7.939 7.058 1.00 0.46 H new ATOM 0 HG21 THR A 526 6.796 -7.073 6.099 1.00 0.45 H new ATOM 0 HG22 THR A 526 6.732 -6.590 4.388 1.00 0.45 H new ATOM 0 HG23 THR A 526 5.881 -5.625 5.618 1.00 0.45 H new ATOM 328 N PHE A 527 4.584 -8.134 2.004 1.00 0.28 N ATOM 329 CA PHE A 527 5.286 -8.331 0.740 1.00 0.28 C ATOM 330 C PHE A 527 4.810 -7.333 -0.307 1.00 0.27 C ATOM 331 O PHE A 527 5.591 -6.881 -1.141 1.00 0.28 O ATOM 332 CB PHE A 527 5.161 -9.777 0.223 1.00 0.33 C ATOM 333 CG PHE A 527 3.756 -10.301 0.085 1.00 0.34 C ATOM 334 CD1 PHE A 527 2.963 -9.898 -0.972 1.00 0.40 C ATOM 335 CD2 PHE A 527 3.224 -11.174 1.023 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.667 -10.357 -1.099 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.928 -11.636 0.903 1.00 0.42 C ATOM 338 CZ PHE A 527 1.182 -11.311 -0.182 1.00 0.44 C ATOM 0 H PHE A 527 4.011 -8.922 2.306 1.00 0.28 H new ATOM 0 HA PHE A 527 6.344 -8.152 0.930 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.650 -9.839 -0.749 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.710 -10.434 0.898 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.362 -9.216 -1.708 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.830 -11.496 1.857 1.00 0.37 H new ATOM 0 HE1 PHE A 527 1.032 -9.989 -1.892 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.506 -12.260 1.677 1.00 0.42 H new ATOM 0 HZ PHE A 527 0.223 -11.780 -0.342 1.00 0.44 H new ATOM 348 N CYS A 528 3.535 -6.980 -0.247 1.00 0.30 N ATOM 349 CA CYS A 528 2.967 -5.991 -1.139 1.00 0.40 C ATOM 350 C CYS A 528 3.700 -4.665 -1.012 1.00 0.37 C ATOM 351 O CYS A 528 4.011 -4.007 -2.006 1.00 0.40 O ATOM 352 CB CYS A 528 1.523 -5.778 -0.758 1.00 0.55 C ATOM 353 SG CYS A 528 0.736 -7.226 -0.003 1.00 0.39 S ATOM 0 H CYS A 528 2.870 -7.372 0.420 1.00 0.30 H new ATOM 0 HA CYS A 528 3.056 -6.347 -2.165 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.461 -4.941 -0.063 1.00 0.55 H new ATOM 0 HB3 CYS A 528 0.961 -5.495 -1.648 1.00 0.55 H new ATOM 358 N GLN A 529 3.989 -4.318 0.234 1.00 0.36 N ATOM 359 CA GLN A 529 4.579 -3.042 0.585 1.00 0.41 C ATOM 360 C GLN A 529 5.908 -2.893 -0.118 1.00 0.38 C ATOM 361 O GLN A 529 6.190 -1.891 -0.762 1.00 0.45 O ATOM 362 CB GLN A 529 4.797 -3.004 2.098 1.00 0.51 C ATOM 363 CG GLN A 529 5.397 -1.715 2.621 1.00 0.97 C ATOM 364 CD GLN A 529 5.858 -1.854 4.057 1.00 1.52 C ATOM 365 OE1 GLN A 529 5.074 -1.699 4.989 1.00 1.79 O ATOM 366 NE2 GLN A 529 7.139 -2.120 4.251 1.00 2.38 N ATOM 0 H GLN A 529 3.817 -4.924 1.036 1.00 0.36 H new ATOM 0 HA GLN A 529 3.919 -2.229 0.282 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.840 -3.170 2.593 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.449 -3.832 2.378 1.00 0.51 H new ATOM 0 HG2 GLN A 529 6.241 -1.426 1.994 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.659 -0.916 2.551 1.00 0.97 H new ATOM 0 HE21 GLN A 529 7.761 -2.243 3.452 1.00 2.38 H new ATOM 0 HE22 GLN A 529 7.505 -2.203 5.200 1.00 2.38 H new ATOM 375 N ARG A 530 6.710 -3.925 0.022 1.00 0.34 N ATOM 376 CA ARG A 530 8.071 -3.916 -0.489 1.00 0.36 C ATOM 377 C ARG A 530 8.136 -4.174 -1.996 1.00 0.34 C ATOM 378 O ARG A 530 9.066 -3.718 -2.662 1.00 0.41 O ATOM 379 CB ARG A 530 8.945 -4.875 0.314 1.00 0.46 C ATOM 380 CG ARG A 530 9.151 -4.362 1.728 1.00 1.12 C ATOM 381 CD ARG A 530 10.410 -4.900 2.381 1.00 1.73 C ATOM 382 NE ARG A 530 10.835 -4.017 3.466 1.00 2.33 N ATOM 383 CZ ARG A 530 11.381 -4.424 4.611 1.00 3.15 C ATOM 384 NH1 ARG A 530 11.599 -5.714 4.832 1.00 3.56 N ATOM 385 NH2 ARG A 530 11.716 -3.527 5.531 1.00 3.94 N ATOM 0 H ARG A 530 6.443 -4.791 0.490 1.00 0.34 H new ATOM 0 HA ARG A 530 8.472 -2.911 -0.355 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.479 -5.860 0.344 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.910 -4.994 -0.179 1.00 0.46 H new ATOM 0 HG2 ARG A 530 9.196 -3.273 1.710 1.00 1.12 H new ATOM 0 HG3 ARG A 530 8.289 -4.635 2.336 1.00 1.12 H new ATOM 0 HD2 ARG A 530 10.227 -5.902 2.769 1.00 1.73 H new ATOM 0 HD3 ARG A 530 11.205 -4.985 1.640 1.00 1.73 H new ATOM 0 HE ARG A 530 10.704 -3.014 3.337 1.00 2.33 H new ATOM 0 HH11 ARG A 530 11.348 -6.403 4.122 1.00 3.56 H new ATOM 0 HH12 ARG A 530 12.017 -6.017 5.711 1.00 3.56 H new ATOM 0 HH21 ARG A 530 11.555 -2.535 5.358 1.00 3.94 H new ATOM 0 HH22 ARG A 530 12.135 -3.830 6.410 1.00 3.94 H new ATOM 399 N LYS A 531 7.156 -4.899 -2.532 1.00 0.32 N ATOM 400 CA LYS A 531 7.110 -5.161 -3.970 1.00 0.38 C ATOM 401 C LYS A 531 6.729 -3.906 -4.741 1.00 0.40 C ATOM 402 O LYS A 531 7.490 -3.425 -5.574 1.00 0.47 O ATOM 403 CB LYS A 531 6.126 -6.286 -4.306 1.00 0.47 C ATOM 404 CG LYS A 531 6.633 -7.674 -3.955 1.00 0.83 C ATOM 405 CD LYS A 531 5.687 -8.749 -4.463 1.00 1.48 C ATOM 406 CE LYS A 531 6.279 -10.139 -4.294 1.00 2.17 C ATOM 407 NZ LYS A 531 6.470 -10.496 -2.864 1.00 3.15 N ATOM 0 H LYS A 531 6.390 -5.312 -1.999 1.00 0.32 H new ATOM 0 HA LYS A 531 8.110 -5.474 -4.269 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.190 -6.107 -3.776 1.00 0.47 H new ATOM 0 HB3 LYS A 531 5.900 -6.251 -5.372 1.00 0.47 H new ATOM 0 HG2 LYS A 531 7.622 -7.823 -4.387 1.00 0.83 H new ATOM 0 HG3 LYS A 531 6.741 -7.762 -2.874 1.00 0.83 H new ATOM 0 HD2 LYS A 531 4.742 -8.687 -3.924 1.00 1.48 H new ATOM 0 HD3 LYS A 531 5.466 -8.572 -5.516 1.00 1.48 H new ATOM 0 HE2 LYS A 531 5.624 -10.871 -4.765 1.00 2.17 H new ATOM 0 HE3 LYS A 531 7.237 -10.190 -4.811 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 7.055 -11.353 -2.795 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 6.944 -9.712 -2.371 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 5.545 -10.673 -2.424 1.00 3.15 H new ATOM 421 N ASP A 532 5.555 -3.368 -4.435 1.00 0.39 N ATOM 422 CA ASP A 532 5.023 -2.188 -5.122 1.00 0.49 C ATOM 423 C ASP A 532 5.971 -1.016 -5.015 1.00 0.47 C ATOM 424 O ASP A 532 6.027 -0.144 -5.886 1.00 0.57 O ATOM 425 CB ASP A 532 3.719 -1.778 -4.472 1.00 0.70 C ATOM 426 CG ASP A 532 3.008 -0.664 -5.215 1.00 1.50 C ATOM 427 OD1 ASP A 532 2.724 -0.845 -6.418 1.00 1.30 O ATOM 428 OD2 ASP A 532 2.727 0.391 -4.603 1.00 2.61 O ATOM 0 H ASP A 532 4.943 -3.733 -3.706 1.00 0.39 H new ATOM 0 HA ASP A 532 4.884 -2.449 -6.171 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.061 -2.645 -4.413 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.915 -1.457 -3.449 1.00 0.70 H new ATOM 433 N TRP A 533 6.726 -1.020 -3.938 1.00 0.41 N ATOM 434 CA TRP A 533 7.534 0.107 -3.558 1.00 0.50 C ATOM 435 C TRP A 533 8.641 0.409 -4.580 1.00 0.50 C ATOM 436 O TRP A 533 9.274 1.446 -4.509 1.00 0.52 O ATOM 437 CB TRP A 533 8.080 -0.136 -2.137 1.00 0.55 C ATOM 438 CG TRP A 533 9.540 0.084 -2.014 1.00 0.53 C ATOM 439 CD1 TRP A 533 10.503 -0.648 -2.614 1.00 0.60 C ATOM 440 CD2 TRP A 533 10.196 1.087 -1.250 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.737 -0.124 -2.333 1.00 0.62 N ATOM 442 CE2 TRP A 533 11.573 0.941 -1.473 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.749 2.107 -0.411 1.00 0.42 C ATOM 444 CZ2 TRP A 533 12.505 1.789 -0.885 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.676 2.937 0.177 1.00 0.45 C ATOM 446 CH2 TRP A 533 12.039 2.778 -0.066 1.00 0.55 C ATOM 0 H TRP A 533 6.794 -1.813 -3.300 1.00 0.41 H new ATOM 0 HA TRP A 533 6.916 1.005 -3.549 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.562 0.524 -1.441 1.00 0.55 H new ATOM 0 HB3 TRP A 533 7.849 -1.159 -1.839 1.00 0.55 H new ATOM 0 HD1 TRP A 533 10.326 -1.520 -3.226 1.00 0.60 H new ATOM 0 HE1 TRP A 533 12.627 -0.464 -2.698 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.694 2.243 -0.226 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 13.562 1.670 -1.070 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 10.342 3.724 0.837 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.742 3.451 0.403 1.00 0.55 H new ATOM 457 N LYS A 534 8.871 -0.466 -5.547 1.00 0.50 N ATOM 458 CA LYS A 534 9.860 -0.169 -6.585 1.00 0.52 C ATOM 459 C LYS A 534 9.411 1.039 -7.404 1.00 0.53 C ATOM 460 O LYS A 534 10.190 1.645 -8.139 1.00 0.59 O ATOM 461 CB LYS A 534 10.090 -1.387 -7.467 1.00 0.67 C ATOM 462 CG LYS A 534 10.720 -2.535 -6.703 1.00 0.81 C ATOM 463 CD LYS A 534 10.571 -3.849 -7.435 1.00 1.06 C ATOM 464 CE LYS A 534 9.124 -4.083 -7.842 1.00 1.63 C ATOM 465 NZ LYS A 534 8.852 -5.502 -8.179 1.00 2.10 N ATOM 0 H LYS A 534 8.402 -1.367 -5.640 1.00 0.50 H new ATOM 0 HA LYS A 534 10.811 0.078 -6.112 1.00 0.52 H new ATOM 0 HB2 LYS A 534 9.139 -1.712 -7.890 1.00 0.67 H new ATOM 0 HB3 LYS A 534 10.733 -1.112 -8.303 1.00 0.67 H new ATOM 0 HG2 LYS A 534 11.778 -2.327 -6.542 1.00 0.81 H new ATOM 0 HG3 LYS A 534 10.258 -2.613 -5.719 1.00 0.81 H new ATOM 0 HD2 LYS A 534 11.207 -3.851 -8.320 1.00 1.06 H new ATOM 0 HD3 LYS A 534 10.910 -4.665 -6.797 1.00 1.06 H new ATOM 0 HE2 LYS A 534 8.467 -3.773 -7.030 1.00 1.63 H new ATOM 0 HE3 LYS A 534 8.886 -3.456 -8.701 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 7.854 -5.609 -8.450 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 9.459 -5.793 -8.972 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 9.053 -6.100 -7.352 1.00 2.10 H new ATOM 479 N ASP A 535 8.136 1.370 -7.268 1.00 0.55 N ATOM 480 CA ASP A 535 7.596 2.626 -7.767 1.00 0.59 C ATOM 481 C ASP A 535 7.433 3.604 -6.609 1.00 0.51 C ATOM 482 O ASP A 535 7.759 4.787 -6.711 1.00 0.56 O ATOM 483 CB ASP A 535 6.241 2.395 -8.440 1.00 0.74 C ATOM 484 CG ASP A 535 6.366 1.832 -9.841 1.00 1.35 C ATOM 485 OD1 ASP A 535 6.761 0.653 -9.980 1.00 1.70 O ATOM 486 OD2 ASP A 535 6.094 2.568 -10.811 1.00 2.04 O ATOM 0 H ASP A 535 7.446 0.776 -6.809 1.00 0.55 H new ATOM 0 HA ASP A 535 8.286 3.039 -8.503 1.00 0.59 H new ATOM 0 HB2 ASP A 535 5.650 1.711 -7.831 1.00 0.74 H new ATOM 0 HB3 ASP A 535 5.696 3.338 -8.480 1.00 0.74 H new ATOM 491 N HIS A 536 6.917 3.077 -5.508 1.00 0.45 N ATOM 492 CA HIS A 536 6.641 3.860 -4.306 1.00 0.40 C ATOM 493 C HIS A 536 7.907 4.477 -3.662 1.00 0.29 C ATOM 494 O HIS A 536 7.815 5.516 -3.015 1.00 0.34 O ATOM 495 CB HIS A 536 5.879 2.990 -3.291 1.00 0.41 C ATOM 496 CG HIS A 536 5.697 3.651 -1.966 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.631 4.476 -1.644 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.524 3.668 -0.897 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.861 4.969 -0.415 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.985 4.504 0.050 1.00 0.40 N ATOM 0 H HIS A 536 6.676 2.090 -5.420 1.00 0.45 H new ATOM 0 HA HIS A 536 6.025 4.706 -4.610 1.00 0.40 H new ATOM 0 HB2 HIS A 536 4.901 2.738 -3.701 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.417 2.052 -3.151 1.00 0.41 H new ATOM 0 HD1 HIS A 536 3.821 4.673 -2.232 1.00 0.51 H new ATOM 0 HD2 HIS A 536 7.449 3.119 -0.804 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.209 5.651 0.110 1.00 0.45 H new ATOM 508 N GLN A 537 9.070 3.845 -3.827 1.00 0.23 N ATOM 509 CA GLN A 537 10.328 4.334 -3.238 1.00 0.26 C ATOM 510 C GLN A 537 10.547 5.814 -3.530 1.00 0.37 C ATOM 511 O GLN A 537 11.108 6.544 -2.712 1.00 0.47 O ATOM 512 CB GLN A 537 11.528 3.531 -3.755 1.00 0.36 C ATOM 513 CG GLN A 537 11.694 3.540 -5.266 1.00 0.45 C ATOM 514 CD GLN A 537 13.020 2.946 -5.711 1.00 0.65 C ATOM 515 OE1 GLN A 537 14.051 3.120 -4.899 1.00 1.19 O flip ATOM 516 NE2 GLN A 537 13.127 2.352 -6.783 1.00 1.30 N flip ATOM 0 H GLN A 537 9.172 2.986 -4.367 1.00 0.23 H new ATOM 0 HA GLN A 537 10.245 4.200 -2.159 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.436 3.927 -3.301 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.429 2.499 -3.420 1.00 0.36 H new ATOM 0 HG2 GLN A 537 10.878 2.979 -5.721 1.00 0.45 H new ATOM 0 HG3 GLN A 537 11.618 4.565 -5.630 1.00 0.45 H new ATOM 0 HE21 GLN A 537 12.312 2.236 -7.385 1.00 1.30 H new ATOM 0 HE22 GLN A 537 14.031 1.976 -7.070 1.00 1.30 H new ATOM 525 N HIS A 538 10.063 6.250 -4.683 1.00 0.40 N ATOM 526 CA HIS A 538 10.241 7.622 -5.133 1.00 0.54 C ATOM 527 C HIS A 538 9.379 8.588 -4.324 1.00 0.60 C ATOM 528 O HIS A 538 9.604 9.798 -4.350 1.00 0.72 O ATOM 529 CB HIS A 538 9.898 7.742 -6.625 1.00 0.59 C ATOM 530 CG HIS A 538 10.665 6.798 -7.505 1.00 0.55 C ATOM 531 ND1 HIS A 538 10.480 5.471 -7.704 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 11.715 7.224 -8.281 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 11.421 5.068 -8.612 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 12.142 6.152 -8.930 1.00 0.59 N flip ATOM 0 H HIS A 538 9.537 5.664 -5.332 1.00 0.40 H new ATOM 0 HA HIS A 538 11.287 7.889 -4.981 1.00 0.54 H new ATOM 0 HB2 HIS A 538 8.831 7.561 -6.758 1.00 0.59 H new ATOM 0 HB3 HIS A 538 10.091 8.764 -6.951 1.00 0.59 H new ATOM 0 HD1 HIS A 538 9.773 4.884 -7.261 1.00 0.72 H new ATOM 0 HD2 HIS A 538 12.111 8.227 -8.348 1.00 0.49 H new ATOM 0 HE1 HIS A 538 11.557 4.069 -8.998 1.00 0.71 H new ATOM 542 N ILE A 539 8.396 8.066 -3.596 1.00 0.54 N ATOM 543 CA ILE A 539 7.476 8.923 -2.870 1.00 0.64 C ATOM 544 C ILE A 539 7.546 8.619 -1.383 1.00 0.62 C ATOM 545 O ILE A 539 6.835 9.225 -0.577 1.00 0.84 O ATOM 546 CB ILE A 539 6.015 8.790 -3.369 1.00 0.70 C ATOM 547 CG1 ILE A 539 5.445 7.407 -3.058 1.00 1.26 C ATOM 548 CG2 ILE A 539 5.945 9.062 -4.862 1.00 1.13 C ATOM 549 CD1 ILE A 539 3.996 7.239 -3.474 1.00 1.42 C ATOM 0 H ILE A 539 8.220 7.066 -3.496 1.00 0.54 H new ATOM 0 HA ILE A 539 7.785 9.952 -3.054 1.00 0.64 H new ATOM 0 HB ILE A 539 5.411 9.528 -2.842 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.049 6.653 -3.563 1.00 1.26 H new ATOM 0 HG13 ILE A 539 5.531 7.220 -1.988 1.00 1.26 H new ATOM 0 HG21 ILE A 539 4.914 8.966 -5.201 1.00 1.13 H new ATOM 0 HG22 ILE A 539 6.301 10.072 -5.065 1.00 1.13 H new ATOM 0 HG23 ILE A 539 6.570 8.344 -5.392 1.00 1.13 H new ATOM 0 HD11 ILE A 539 3.659 6.233 -3.222 1.00 1.42 H new ATOM 0 HD12 ILE A 539 3.380 7.970 -2.950 1.00 1.42 H new ATOM 0 HD13 ILE A 539 3.906 7.393 -4.549 1.00 1.42 H new ATOM 561 N CYS A 540 8.404 7.667 -1.025 1.00 0.42 N ATOM 562 CA CYS A 540 8.630 7.347 0.366 1.00 0.40 C ATOM 563 C CYS A 540 9.663 8.303 0.938 1.00 0.54 C ATOM 564 O CYS A 540 10.546 8.792 0.228 1.00 0.62 O ATOM 565 CB CYS A 540 9.119 5.909 0.555 1.00 0.31 C ATOM 566 SG CYS A 540 8.647 5.178 2.164 1.00 0.34 S ATOM 0 H CYS A 540 8.949 7.110 -1.683 1.00 0.42 H new ATOM 0 HA CYS A 540 7.678 7.447 0.888 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.718 5.290 -0.247 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.205 5.888 0.461 1.00 0.31 H new ATOM 571 N GLY A 541 9.525 8.574 2.212 1.00 0.69 N ATOM 572 CA GLY A 541 10.468 9.425 2.917 1.00 0.89 C ATOM 573 C GLY A 541 10.128 10.888 2.764 1.00 1.57 C ATOM 574 O GLY A 541 10.108 11.644 3.738 1.00 2.02 O ATOM 0 H GLY A 541 8.765 8.217 2.791 1.00 0.69 H new ATOM 0 HA2 GLY A 541 10.474 9.162 3.975 1.00 0.89 H new ATOM 0 HA3 GLY A 541 11.474 9.244 2.538 1.00 0.89 H new ATOM 578 N GLN A 542 9.849 11.279 1.534 1.00 2.26 N ATOM 579 CA GLN A 542 9.451 12.641 1.230 1.00 3.48 C ATOM 580 C GLN A 542 8.013 12.860 1.678 1.00 4.16 C ATOM 581 O GLN A 542 7.065 12.568 0.947 1.00 4.68 O ATOM 582 CB GLN A 542 9.606 12.915 -0.266 1.00 4.15 C ATOM 583 CG GLN A 542 9.251 14.335 -0.676 1.00 5.05 C ATOM 584 CD GLN A 542 9.572 14.615 -2.129 1.00 5.83 C ATOM 585 OE1 GLN A 542 10.612 13.976 -2.645 1.00 6.33 O flip ATOM 586 NE2 GLN A 542 8.896 15.404 -2.786 1.00 6.20 N flip ATOM 0 H GLN A 542 9.892 10.664 0.721 1.00 2.26 H new ATOM 0 HA GLN A 542 10.095 13.337 1.767 1.00 3.48 H new ATOM 0 HB2 GLN A 542 10.636 12.711 -0.557 1.00 4.15 H new ATOM 0 HB3 GLN A 542 8.975 12.220 -0.819 1.00 4.15 H new ATOM 0 HG2 GLN A 542 8.188 14.505 -0.502 1.00 5.05 H new ATOM 0 HG3 GLN A 542 9.794 15.039 -0.045 1.00 5.05 H new ATOM 0 HE21 GLN A 542 8.102 15.878 -2.355 1.00 6.20 H new ATOM 0 HE22 GLN A 542 9.129 15.585 -3.762 1.00 6.20 H new ATOM 595 N SER A 543 7.861 13.332 2.904 1.00 4.49 N ATOM 596 CA SER A 543 6.551 13.532 3.493 1.00 5.43 C ATOM 597 C SER A 543 6.580 14.733 4.427 1.00 6.28 C ATOM 598 O SER A 543 7.649 15.276 4.717 1.00 6.92 O ATOM 599 CB SER A 543 6.129 12.275 4.263 1.00 5.60 C ATOM 600 OG SER A 543 6.263 11.124 3.448 1.00 5.36 O ATOM 0 H SER A 543 8.638 13.585 3.514 1.00 4.49 H new ATOM 0 HA SER A 543 5.828 13.720 2.700 1.00 5.43 H new ATOM 0 HB2 SER A 543 6.742 12.167 5.158 1.00 5.60 H new ATOM 0 HB3 SER A 543 5.095 12.375 4.594 1.00 5.60 H new ATOM 0 HG SER A 543 5.991 10.331 3.955 1.00 5.36 H new ATOM 606 N ALA A 544 5.414 15.157 4.885 1.00 6.57 N ATOM 607 CA ALA A 544 5.327 16.259 5.822 1.00 7.59 C ATOM 608 C ALA A 544 4.969 15.744 7.212 1.00 8.26 C ATOM 609 O ALA A 544 3.773 15.760 7.568 1.00 8.83 O ATOM 610 CB ALA A 544 4.305 17.276 5.343 1.00 7.78 C ATOM 611 OXT ALA A 544 5.887 15.312 7.941 1.00 8.43 O ATOM 0 H ALA A 544 4.515 14.753 4.622 1.00 6.57 H new ATOM 0 HA ALA A 544 6.298 16.750 5.880 1.00 7.59 H new ATOM 0 HB1 ALA A 544 4.249 18.099 6.056 1.00 7.78 H new ATOM 0 HB2 ALA A 544 4.604 17.660 4.368 1.00 7.78 H new ATOM 0 HB3 ALA A 544 3.328 16.799 5.262 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.283 -7.435 -0.971 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.472 4.466 1.978 1.00 0.32 ZN