USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 Single : A 500 MET CE :methyl -168:sc= 0 (180deg=-0.196) USER MOD Single : A 502 GLN : amide:sc= -1.27! X(o=-1.3!,f=-1) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 506 ASN : amide:sc= 1.26 K(o=1.3,f=-0.47) USER MOD Single : A 512 MET CE :methyl -165:sc= -0.09 (180deg=-0.382) 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= 0.453 K(o=0.45,f=-4.4!) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= 0.166 K(o=0.17,f=-0.74) USER MOD Single : A 523 TYR OH : rot 29:sc= 1.23 USER MOD Single : A 525 SER OG : rot -69:sc= 1.31 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -1.45 K(o=-1.5,f=-9.6!) USER MOD Single : A 531 LYS NZ :NH3+ -112:sc= -2.5! (180deg=-4.79!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.111 F(o=-1.3!,f=-0.11) USER MOD Single : A 538 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-3.9!) USER MOD Single : A 542 GLN : amide:sc= -0.48 X(o=-0.48,f=0) USER MOD Single : A 543 SER OG : rot 180:sc= 0.0461 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -18.458 4.039 1.835 1.00 0.00 N ATOM 2 CA GLY A 498 -17.515 3.267 2.679 1.00 0.00 C ATOM 3 C GLY A 498 -16.841 2.156 1.901 1.00 0.00 C ATOM 4 O GLY A 498 -17.515 1.365 1.237 1.00 0.00 O ATOM 0 HA2 GLY A 498 -16.757 3.938 3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -18.051 2.842 3.528 1.00 0.00 H new ATOM 10 N ALA A 499 -15.512 2.111 1.977 1.00 0.00 N ATOM 11 CA ALA A 499 -14.703 1.111 1.279 1.00 0.00 C ATOM 12 C ALA A 499 -14.762 1.320 -0.230 1.00 0.00 C ATOM 13 O ALA A 499 -14.964 0.374 -0.995 1.00 0.00 O ATOM 14 CB ALA A 499 -15.127 -0.307 1.654 1.00 0.00 C ATOM 0 H ALA A 499 -14.962 2.771 2.527 1.00 0.00 H new ATOM 0 HA ALA A 499 -13.668 1.240 1.597 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -14.507 -1.026 1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -15.005 -0.451 2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -16.172 -0.458 1.384 1.00 0.00 H new ATOM 20 N MET A 500 -14.613 2.578 -0.641 1.00 0.00 N ATOM 21 CA MET A 500 -14.523 2.941 -2.060 1.00 0.00 C ATOM 22 C MET A 500 -13.685 4.204 -2.250 1.00 0.00 C ATOM 23 O MET A 500 -13.302 4.540 -3.372 1.00 0.00 O ATOM 24 CB MET A 500 -15.904 3.175 -2.695 1.00 0.00 C ATOM 25 CG MET A 500 -16.786 1.939 -2.772 1.00 0.00 C ATOM 26 SD MET A 500 -18.047 2.063 -4.057 1.00 0.00 S ATOM 27 CE MET A 500 -18.810 3.630 -3.644 1.00 0.00 C ATOM 0 H MET A 500 -14.551 3.373 -0.005 1.00 0.00 H new ATOM 0 HA MET A 500 -14.048 2.095 -2.557 1.00 0.00 H new ATOM 0 HB2 MET A 500 -16.426 3.942 -2.123 1.00 0.00 H new ATOM 0 HB3 MET A 500 -15.764 3.568 -3.702 1.00 0.00 H new ATOM 0 HG2 MET A 500 -16.164 1.065 -2.963 1.00 0.00 H new ATOM 0 HG3 MET A 500 -17.270 1.782 -1.808 1.00 0.00 H new ATOM 0 HE1 MET A 500 -19.735 3.744 -4.208 1.00 0.00 H new ATOM 0 HE2 MET A 500 -19.030 3.657 -2.577 1.00 0.00 H new ATOM 0 HE3 MET A 500 -18.129 4.443 -3.895 1.00 0.00 H new ATOM 37 N GLU A 501 -13.394 4.894 -1.152 1.00 0.00 N ATOM 38 CA GLU A 501 -12.714 6.185 -1.212 1.00 0.00 C ATOM 39 C GLU A 501 -11.206 6.019 -1.362 1.00 0.00 C ATOM 40 O GLU A 501 -10.498 6.970 -1.701 1.00 0.00 O ATOM 41 CB GLU A 501 -13.045 7.048 0.019 1.00 0.00 C ATOM 42 CG GLU A 501 -12.847 6.363 1.369 1.00 0.00 C ATOM 43 CD GLU A 501 -13.930 5.350 1.678 1.00 0.00 C ATOM 44 OE1 GLU A 501 -15.014 5.754 2.142 1.00 0.00 O ATOM 45 OE2 GLU A 501 -13.714 4.151 1.428 1.00 0.00 O ATOM 0 H GLU A 501 -13.619 4.581 -0.208 1.00 0.00 H new ATOM 0 HA GLU A 501 -13.082 6.701 -2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -12.426 7.944 -0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -14.082 7.375 -0.055 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -11.877 5.866 1.380 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -12.827 7.118 2.155 1.00 0.00 H new ATOM 52 N GLN A 502 -10.724 4.818 -1.096 1.00 0.00 N ATOM 53 CA GLN A 502 -9.335 4.476 -1.349 1.00 0.00 C ATOM 54 C GLN A 502 -9.269 3.083 -1.961 1.00 0.00 C ATOM 55 O GLN A 502 -10.110 2.232 -1.661 1.00 0.00 O ATOM 56 CB GLN A 502 -8.482 4.562 -0.070 1.00 0.00 C ATOM 57 CG GLN A 502 -8.814 3.548 1.021 1.00 0.00 C ATOM 58 CD GLN A 502 -10.147 3.799 1.696 1.00 0.00 C ATOM 59 OE1 GLN A 502 -10.229 4.555 2.664 1.00 0.00 O ATOM 60 NE2 GLN A 502 -11.190 3.138 1.217 1.00 0.00 N ATOM 0 H GLN A 502 -11.278 4.058 -0.702 1.00 0.00 H new ATOM 0 HA GLN A 502 -8.918 5.200 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.435 4.440 -0.346 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.587 5.563 0.347 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -8.818 2.548 0.587 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.026 3.565 1.774 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -11.077 2.521 0.412 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -12.106 3.246 1.653 1.00 0.00 H new ATOM 69 N SER A 503 -8.292 2.855 -2.826 1.00 0.00 N ATOM 70 CA SER A 503 -8.208 1.603 -3.561 1.00 0.00 C ATOM 71 C SER A 503 -6.895 0.864 -3.294 1.00 0.00 C ATOM 72 O SER A 503 -5.811 1.435 -3.398 1.00 0.00 O ATOM 73 CB SER A 503 -8.375 1.877 -5.056 1.00 0.00 C ATOM 74 OG SER A 503 -7.592 2.988 -5.468 1.00 0.00 O ATOM 0 H SER A 503 -7.547 3.520 -3.036 1.00 0.00 H new ATOM 0 HA SER A 503 -9.013 0.954 -3.214 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.084 0.994 -5.624 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.425 2.067 -5.278 1.00 0.00 H new ATOM 0 HG SER A 503 -7.717 3.138 -6.428 1.00 0.00 H new ATOM 80 N CYS A 504 -7.006 -0.413 -2.935 1.00 0.00 N ATOM 81 CA CYS A 504 -5.847 -1.262 -2.742 1.00 0.00 C ATOM 82 C CYS A 504 -5.130 -1.426 -4.071 1.00 0.00 C ATOM 83 O CYS A 504 -5.753 -1.743 -5.088 1.00 0.00 O ATOM 84 CB CYS A 504 -6.256 -2.643 -2.194 1.00 0.00 C ATOM 85 SG CYS A 504 -4.831 -3.729 -1.832 1.00 0.00 S ATOM 0 H CYS A 504 -7.898 -0.880 -2.772 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.185 -0.795 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.840 -2.506 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.905 -3.136 -2.918 1.00 0.00 H new ATOM 90 N VAL A 505 -3.826 -1.182 -4.057 1.00 0.00 N ATOM 91 CA VAL A 505 -2.998 -1.353 -5.248 1.00 0.00 C ATOM 92 C VAL A 505 -3.091 -2.775 -5.768 1.00 0.00 C ATOM 93 O VAL A 505 -2.804 -3.038 -6.935 1.00 0.00 O ATOM 94 CB VAL A 505 -1.508 -1.056 -4.984 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.949 -0.145 -6.060 1.00 0.00 C ATOM 96 CG2 VAL A 505 -1.290 -0.471 -3.600 1.00 0.00 C ATOM 0 H VAL A 505 -3.316 -0.864 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.382 -0.641 -5.979 1.00 0.00 H new ATOM 0 HB VAL A 505 -0.967 -2.001 -5.021 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.103 0.054 -5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.047 -0.628 -7.032 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -1.502 0.795 -6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 505 -0.228 -0.275 -3.451 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -1.848 0.461 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.638 -1.178 -2.847 1.00 0.00 H new ATOM 106 N ASN A 506 -3.480 -3.691 -4.896 1.00 0.00 N ATOM 107 CA ASN A 506 -3.555 -5.089 -5.266 1.00 0.00 C ATOM 108 C ASN A 506 -4.983 -5.508 -5.605 1.00 0.00 C ATOM 109 O ASN A 506 -5.197 -6.388 -6.440 1.00 0.00 O ATOM 110 CB ASN A 506 -3.034 -5.973 -4.136 1.00 0.00 C ATOM 111 CG ASN A 506 -2.993 -7.441 -4.522 1.00 0.00 C ATOM 112 OD1 ASN A 506 -2.537 -7.803 -5.605 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.495 -8.290 -3.646 1.00 0.00 N ATOM 0 H ASN A 506 -3.747 -3.490 -3.932 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.934 -5.217 -6.152 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -2.033 -5.646 -3.854 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.669 -5.848 -3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.515 -9.288 -3.856 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.864 -7.949 -2.758 1.00 0.00 H new ATOM 120 N CYS A 507 -5.961 -4.852 -4.991 1.00 0.00 N ATOM 121 CA CYS A 507 -7.330 -5.349 -5.025 1.00 0.00 C ATOM 122 C CYS A 507 -8.321 -4.357 -5.642 1.00 0.00 C ATOM 123 O CYS A 507 -9.123 -4.727 -6.502 1.00 0.00 O ATOM 124 CB CYS A 507 -7.777 -5.689 -3.609 1.00 0.00 C ATOM 125 SG CYS A 507 -6.700 -6.894 -2.779 1.00 0.00 S ATOM 0 H CYS A 507 -5.834 -3.985 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 507 -7.329 -6.234 -5.661 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.809 -4.774 -3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.793 -6.083 -3.642 1.00 0.00 H new ATOM 130 N GLY A 508 -8.287 -3.111 -5.193 1.00 0.00 N ATOM 131 CA GLY A 508 -9.256 -2.135 -5.653 1.00 0.00 C ATOM 132 C GLY A 508 -9.936 -1.437 -4.495 1.00 0.00 C ATOM 133 O GLY A 508 -9.349 -1.313 -3.426 1.00 0.00 O ATOM 0 H GLY A 508 -7.607 -2.758 -4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.759 -1.397 -6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.005 -2.629 -6.272 1.00 0.00 H new ATOM 137 N ARG A 509 -11.179 -1.006 -4.695 1.00 0.00 N ATOM 138 CA ARG A 509 -11.922 -0.226 -3.694 1.00 0.00 C ATOM 139 C ARG A 509 -11.972 -0.888 -2.307 1.00 0.00 C ATOM 140 O ARG A 509 -12.335 -0.246 -1.329 1.00 0.00 O ATOM 141 CB ARG A 509 -13.353 0.007 -4.188 1.00 0.00 C ATOM 142 CG ARG A 509 -14.269 -1.195 -3.998 1.00 0.00 C ATOM 143 CD ARG A 509 -15.630 -0.975 -4.632 1.00 0.00 C ATOM 144 NE ARG A 509 -15.624 -1.286 -6.060 1.00 0.00 N ATOM 145 CZ ARG A 509 -16.470 -0.765 -6.946 1.00 0.00 C ATOM 146 NH1 ARG A 509 -17.347 0.163 -6.575 1.00 0.00 N ATOM 147 NH2 ARG A 509 -16.430 -1.166 -8.209 1.00 0.00 N ATOM 0 H ARG A 509 -11.703 -1.184 -5.552 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.385 0.715 -3.576 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.776 0.862 -3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.325 0.268 -5.246 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.804 -2.079 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.392 -1.393 -2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -16.370 -1.597 -4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.934 0.062 -4.488 1.00 0.00 H new ATOM 0 HE ARG A 509 -14.925 -1.946 -6.400 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.375 0.480 -5.606 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -17.992 0.558 -7.259 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -15.753 -1.871 -8.499 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -17.077 -0.769 -8.891 1.00 0.00 H new ATOM 161 N GLU A 510 -11.582 -2.151 -2.218 1.00 0.00 N ATOM 162 CA GLU A 510 -11.665 -2.906 -0.973 1.00 0.00 C ATOM 163 C GLU A 510 -10.646 -2.410 0.064 1.00 0.00 C ATOM 164 O GLU A 510 -10.623 -2.886 1.202 1.00 0.00 O ATOM 165 CB GLU A 510 -11.457 -4.393 -1.279 1.00 0.00 C ATOM 166 CG GLU A 510 -11.696 -5.315 -0.097 1.00 0.00 C ATOM 167 CD GLU A 510 -11.922 -6.746 -0.525 1.00 0.00 C ATOM 168 OE1 GLU A 510 -10.944 -7.427 -0.891 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.091 -7.187 -0.520 1.00 0.00 O ATOM 0 H GLU A 510 -11.201 -2.681 -3.002 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.653 -2.756 -0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.125 -4.682 -2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.438 -4.539 -1.638 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -10.839 -5.270 0.576 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -12.562 -4.965 0.465 1.00 0.00 H new ATOM 176 N ALA A 511 -9.807 -1.462 -0.344 1.00 0.00 N ATOM 177 CA ALA A 511 -8.788 -0.879 0.529 1.00 0.00 C ATOM 178 C ALA A 511 -9.346 -0.403 1.868 1.00 0.00 C ATOM 179 O ALA A 511 -10.502 0.010 1.975 1.00 0.00 O ATOM 180 CB ALA A 511 -8.097 0.276 -0.169 1.00 0.00 C ATOM 0 H ALA A 511 -9.813 -1.075 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.074 -1.674 0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.341 0.701 0.492 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.621 -0.083 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.831 1.042 -0.420 1.00 0.00 H new ATOM 186 N MET A 512 -8.490 -0.442 2.877 1.00 0.00 N ATOM 187 CA MET A 512 -8.866 -0.063 4.233 1.00 0.00 C ATOM 188 C MET A 512 -7.652 0.419 5.034 1.00 0.00 C ATOM 189 O MET A 512 -7.785 1.247 5.935 1.00 0.00 O ATOM 190 CB MET A 512 -9.521 -1.246 4.956 1.00 0.00 C ATOM 191 CG MET A 512 -9.941 -0.925 6.382 1.00 0.00 C ATOM 192 SD MET A 512 -10.501 -2.375 7.293 1.00 0.00 S ATOM 193 CE MET A 512 -11.896 -2.884 6.291 1.00 0.00 C ATOM 0 H MET A 512 -7.518 -0.736 2.781 1.00 0.00 H new ATOM 0 HA MET A 512 -9.579 0.758 4.160 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.396 -1.568 4.391 1.00 0.00 H new ATOM 0 HB3 MET A 512 -8.824 -2.084 4.970 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.101 -0.473 6.910 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.740 -0.184 6.362 1.00 0.00 H new ATOM 0 HE1 MET A 512 -12.506 -3.593 6.850 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.497 -2.012 6.034 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.535 -3.358 5.378 1.00 0.00 H new ATOM 203 N SER A 513 -6.466 -0.073 4.688 1.00 0.00 N ATOM 204 CA SER A 513 -5.280 0.188 5.485 1.00 0.00 C ATOM 205 C SER A 513 -4.198 0.850 4.634 1.00 0.00 C ATOM 206 O SER A 513 -4.181 0.715 3.413 1.00 0.00 O ATOM 207 CB SER A 513 -4.769 -1.111 6.115 1.00 0.00 C ATOM 208 OG SER A 513 -3.726 -0.864 7.046 1.00 0.00 O ATOM 0 H SER A 513 -6.305 -0.652 3.864 1.00 0.00 H new ATOM 0 HA SER A 513 -5.541 0.876 6.289 1.00 0.00 H new ATOM 0 HB2 SER A 513 -5.592 -1.622 6.616 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.409 -1.779 5.332 1.00 0.00 H new ATOM 0 HG SER A 513 -3.423 -1.713 7.431 1.00 0.00 H new ATOM 214 N GLU A 514 -3.309 1.576 5.285 1.00 0.00 N ATOM 215 CA GLU A 514 -2.259 2.315 4.600 1.00 0.00 C ATOM 216 C GLU A 514 -0.883 1.797 4.999 1.00 0.00 C ATOM 217 O GLU A 514 -0.737 1.095 6.002 1.00 0.00 O ATOM 218 CB GLU A 514 -2.365 3.799 4.949 1.00 0.00 C ATOM 219 CG GLU A 514 -2.440 4.051 6.444 1.00 0.00 C ATOM 220 CD GLU A 514 -2.320 5.514 6.810 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.572 6.382 5.943 1.00 0.00 O ATOM 222 OE2 GLU A 514 -1.956 5.805 7.967 1.00 0.00 O ATOM 0 H GLU A 514 -3.292 1.672 6.300 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.385 2.177 3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.503 4.326 4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.251 4.217 4.470 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.386 3.665 6.824 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.646 3.493 6.940 1.00 0.00 H new ATOM 229 N CYS A 515 0.113 2.148 4.205 1.00 0.00 N ATOM 230 CA CYS A 515 1.496 1.832 4.517 1.00 0.00 C ATOM 231 C CYS A 515 2.015 2.790 5.575 1.00 0.00 C ATOM 232 O CYS A 515 1.928 4.011 5.431 1.00 0.00 O ATOM 233 CB CYS A 515 2.382 1.925 3.262 1.00 0.00 C ATOM 234 SG CYS A 515 4.154 2.237 3.611 1.00 0.00 S ATOM 0 H CYS A 515 -0.013 2.657 3.330 1.00 0.00 H new ATOM 0 HA CYS A 515 1.535 0.809 4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.293 0.996 2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 515 2.004 2.723 2.623 1.00 0.00 H new ATOM 239 N THR A 516 2.510 2.229 6.672 1.00 0.00 N ATOM 240 CA THR A 516 3.276 2.989 7.627 1.00 0.00 C ATOM 241 C THR A 516 4.680 3.175 7.072 1.00 0.00 C ATOM 242 O THR A 516 5.394 2.203 6.812 1.00 0.00 O ATOM 243 CB THR A 516 3.322 2.282 8.996 1.00 0.00 C ATOM 244 OG1 THR A 516 1.981 2.049 9.451 1.00 0.00 O ATOM 245 CG2 THR A 516 4.070 3.120 10.025 1.00 0.00 C ATOM 0 H THR A 516 2.389 1.246 6.914 1.00 0.00 H new ATOM 0 HA THR A 516 2.803 3.959 7.784 1.00 0.00 H new ATOM 0 HB THR A 516 3.851 1.336 8.879 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.004 1.598 10.321 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.085 2.595 10.980 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.092 3.286 9.685 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.568 4.080 10.147 1.00 0.00 H new ATOM 253 N GLY A 517 5.066 4.419 6.895 1.00 0.00 N ATOM 254 CA GLY A 517 6.269 4.727 6.161 1.00 0.00 C ATOM 255 C GLY A 517 5.989 5.764 5.105 1.00 0.00 C ATOM 256 O GLY A 517 6.558 6.858 5.133 1.00 0.00 O ATOM 0 H GLY A 517 4.563 5.232 7.250 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.036 5.092 6.844 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.661 3.822 5.696 1.00 0.00 H new ATOM 260 N CYS A 518 5.087 5.449 4.184 1.00 0.00 N ATOM 261 CA CYS A 518 4.652 6.437 3.221 1.00 0.00 C ATOM 262 C CYS A 518 3.138 6.393 3.095 1.00 0.00 C ATOM 263 O CYS A 518 2.533 5.331 3.163 1.00 0.00 O ATOM 264 CB CYS A 518 5.318 6.209 1.862 1.00 0.00 C ATOM 265 SG CYS A 518 4.595 4.844 0.891 1.00 0.00 S ATOM 0 H CYS A 518 4.652 4.531 4.088 1.00 0.00 H new ATOM 0 HA CYS A 518 4.951 7.425 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.252 7.128 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.377 6.006 2.019 1.00 0.00 H new ATOM 270 N HIS A 519 2.524 7.543 2.904 1.00 0.00 N ATOM 271 CA HIS A 519 1.077 7.599 2.794 1.00 0.00 C ATOM 272 C HIS A 519 0.677 7.984 1.384 1.00 0.00 C ATOM 273 O HIS A 519 -0.334 8.652 1.171 1.00 0.00 O ATOM 274 CB HIS A 519 0.485 8.584 3.805 1.00 0.00 C ATOM 275 CG HIS A 519 0.787 8.235 5.231 1.00 0.00 C ATOM 276 ND1 HIS A 519 -0.080 7.539 6.043 1.00 0.00 N ATOM 277 CD2 HIS A 519 1.875 8.500 5.992 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.462 7.394 7.237 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.649 7.970 7.235 1.00 0.00 N ATOM 0 H HIS A 519 2.996 8.443 2.822 1.00 0.00 H new ATOM 0 HA HIS A 519 0.679 6.609 3.018 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.869 9.582 3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.596 8.624 3.671 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.997 7.190 5.765 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.760 9.032 5.677 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.009 6.888 8.077 1.00 0.00 H new ATOM 288 N LYS A 520 1.479 7.565 0.419 1.00 0.00 N ATOM 289 CA LYS A 520 1.190 7.845 -0.975 1.00 0.00 C ATOM 290 C LYS A 520 0.278 6.782 -1.567 1.00 0.00 C ATOM 291 O LYS A 520 -0.493 7.061 -2.486 1.00 0.00 O ATOM 292 CB LYS A 520 2.482 7.929 -1.796 1.00 0.00 C ATOM 293 CG LYS A 520 3.448 6.786 -1.532 1.00 0.00 C ATOM 294 CD LYS A 520 4.378 6.535 -2.711 1.00 0.00 C ATOM 295 CE LYS A 520 5.067 7.808 -3.184 1.00 0.00 C ATOM 296 NZ LYS A 520 5.954 7.552 -4.349 1.00 0.00 N ATOM 0 H LYS A 520 2.334 7.031 0.576 1.00 0.00 H new ATOM 0 HA LYS A 520 0.681 8.808 -1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.228 7.941 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 520 2.981 8.873 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 520 4.041 7.011 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.884 5.878 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.132 5.801 -2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 520 3.809 6.105 -3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.315 8.550 -3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.652 8.230 -2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.406 8.441 -4.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 6.686 6.863 -4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 5.391 7.172 -5.137 1.00 0.00 H new ATOM 310 N VAL A 521 0.351 5.559 -1.050 1.00 0.00 N ATOM 311 CA VAL A 521 -0.451 4.464 -1.570 1.00 0.00 C ATOM 312 C VAL A 521 -1.280 3.846 -0.451 1.00 0.00 C ATOM 313 O VAL A 521 -0.943 3.980 0.728 1.00 0.00 O ATOM 314 CB VAL A 521 0.421 3.365 -2.216 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.193 3.913 -3.407 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.374 2.759 -1.195 1.00 0.00 C ATOM 0 H VAL A 521 0.959 5.305 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.103 4.879 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.243 2.578 -2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.799 3.119 -3.844 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.493 4.287 -4.153 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.841 4.725 -3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.977 1.988 -1.674 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.027 3.537 -0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.801 2.318 -0.380 1.00 0.00 H new ATOM 326 N ASN A 522 -2.359 3.176 -0.820 1.00 0.00 N ATOM 327 CA ASN A 522 -3.217 2.520 0.154 1.00 0.00 C ATOM 328 C ASN A 522 -3.433 1.064 -0.214 1.00 0.00 C ATOM 329 O ASN A 522 -3.390 0.686 -1.386 1.00 0.00 O ATOM 330 CB ASN A 522 -4.574 3.227 0.288 1.00 0.00 C ATOM 331 CG ASN A 522 -4.873 4.181 -0.849 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.687 5.392 -0.721 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.310 3.647 -1.975 1.00 0.00 N ATOM 0 H ASN A 522 -2.662 3.072 -1.788 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.708 2.576 1.116 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.362 2.476 0.339 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.597 3.777 1.229 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.506 4.243 -2.779 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.451 2.639 -2.040 1.00 0.00 H new ATOM 340 N TYR A 523 -3.672 0.261 0.806 1.00 0.00 N ATOM 341 CA TYR A 523 -3.885 -1.164 0.642 1.00 0.00 C ATOM 342 C TYR A 523 -5.206 -1.544 1.292 1.00 0.00 C ATOM 343 O TYR A 523 -5.943 -0.677 1.760 1.00 0.00 O ATOM 344 CB TYR A 523 -2.751 -1.972 1.286 1.00 0.00 C ATOM 345 CG TYR A 523 -1.375 -1.704 0.717 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.890 -2.441 -0.352 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.553 -0.726 1.264 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.372 -2.211 -0.865 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.711 -0.493 0.757 1.00 0.00 C ATOM 350 CZ TYR A 523 1.168 -1.236 -0.307 1.00 0.00 C ATOM 351 OH TYR A 523 2.431 -1.009 -0.804 1.00 0.00 O ATOM 0 H TYR A 523 -3.724 0.580 1.774 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.904 -1.393 -0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.734 -1.759 2.355 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -2.973 -3.033 1.176 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.510 -3.209 -0.792 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -0.908 -0.139 2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.733 -2.793 -1.700 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.338 0.270 1.194 1.00 0.00 H new ATOM 0 HH TYR A 523 2.454 -1.239 -1.756 1.00 0.00 H new ATOM 361 N CYS A 524 -5.491 -2.827 1.371 1.00 0.00 N ATOM 362 CA CYS A 524 -6.725 -3.272 1.984 1.00 0.00 C ATOM 363 C CYS A 524 -6.409 -3.932 3.320 1.00 0.00 C ATOM 364 O CYS A 524 -7.126 -3.756 4.306 1.00 0.00 O ATOM 365 CB CYS A 524 -7.464 -4.239 1.056 1.00 0.00 C ATOM 366 SG CYS A 524 -6.616 -5.829 0.811 1.00 0.00 S ATOM 0 H CYS A 524 -4.891 -3.574 1.022 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.377 -2.416 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.457 -4.428 1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.603 -3.760 0.087 1.00 0.00 H new ATOM 371 N SER A 525 -5.297 -4.654 3.339 1.00 0.00 N ATOM 372 CA SER A 525 -4.873 -5.391 4.512 1.00 0.00 C ATOM 373 C SER A 525 -3.351 -5.404 4.634 1.00 0.00 C ATOM 374 O SER A 525 -2.647 -4.982 3.713 1.00 0.00 O ATOM 375 CB SER A 525 -5.398 -6.820 4.431 1.00 0.00 C ATOM 376 OG SER A 525 -5.216 -7.354 3.128 1.00 0.00 O ATOM 0 H SER A 525 -4.667 -4.743 2.541 1.00 0.00 H new ATOM 0 HA SER A 525 -5.279 -4.898 5.395 1.00 0.00 H new ATOM 0 HB2 SER A 525 -4.880 -7.444 5.160 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.456 -6.838 4.691 1.00 0.00 H new ATOM 0 HG SER A 525 -5.809 -6.892 2.499 1.00 0.00 H new ATOM 382 N THR A 526 -2.850 -5.904 5.758 1.00 0.00 N ATOM 383 CA THR A 526 -1.414 -6.043 5.964 1.00 0.00 C ATOM 384 C THR A 526 -0.809 -7.002 4.937 1.00 0.00 C ATOM 385 O THR A 526 0.347 -6.851 4.532 1.00 0.00 O ATOM 386 CB THR A 526 -1.116 -6.562 7.384 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.880 -5.815 8.343 1.00 0.00 O ATOM 388 CG2 THR A 526 0.367 -6.449 7.706 1.00 0.00 C ATOM 0 H THR A 526 -3.420 -6.221 6.543 1.00 0.00 H new ATOM 0 HA THR A 526 -0.964 -5.058 5.841 1.00 0.00 H new ATOM 0 HB THR A 526 -1.397 -7.614 7.431 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.689 -6.149 9.245 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.550 -6.822 8.714 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.941 -7.039 6.991 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.674 -5.405 7.644 1.00 0.00 H new ATOM 396 N PHE A 527 -1.611 -7.966 4.495 1.00 0.00 N ATOM 397 CA PHE A 527 -1.156 -8.970 3.546 1.00 0.00 C ATOM 398 C PHE A 527 -0.692 -8.326 2.245 1.00 0.00 C ATOM 399 O PHE A 527 0.406 -8.608 1.766 1.00 0.00 O ATOM 400 CB PHE A 527 -2.284 -9.970 3.268 1.00 0.00 C ATOM 401 CG PHE A 527 -2.059 -10.824 2.051 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.067 -11.792 2.032 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.836 -10.644 0.918 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.858 -12.567 0.906 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.631 -11.413 -0.211 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.642 -12.377 -0.217 1.00 0.00 C ATOM 0 H PHE A 527 -2.584 -8.071 4.782 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.307 -9.495 3.983 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.403 -10.618 4.137 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.219 -9.423 3.147 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.451 -11.943 2.906 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.612 -9.893 0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.083 -13.320 0.904 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -3.243 -11.261 -1.088 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.481 -12.981 -1.097 1.00 0.00 H new ATOM 416 N CYS A 528 -1.505 -7.440 1.687 1.00 0.00 N ATOM 417 CA CYS A 528 -1.133 -6.768 0.457 1.00 0.00 C ATOM 418 C CYS A 528 0.067 -5.866 0.676 1.00 0.00 C ATOM 419 O CYS A 528 0.911 -5.746 -0.205 1.00 0.00 O ATOM 420 CB CYS A 528 -2.299 -5.996 -0.128 1.00 0.00 C ATOM 421 SG CYS A 528 -3.574 -7.067 -0.848 1.00 0.00 S ATOM 0 H CYS A 528 -2.415 -7.174 2.063 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.853 -7.533 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.748 -5.381 0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -1.928 -5.316 -0.895 1.00 0.00 H new ATOM 426 N GLN A 529 0.147 -5.256 1.857 1.00 0.00 N ATOM 427 CA GLN A 529 1.268 -4.383 2.187 1.00 0.00 C ATOM 428 C GLN A 529 2.574 -5.172 2.134 1.00 0.00 C ATOM 429 O GLN A 529 3.547 -4.752 1.510 1.00 0.00 O ATOM 430 CB GLN A 529 1.084 -3.775 3.590 1.00 0.00 C ATOM 431 CG GLN A 529 2.382 -3.286 4.212 1.00 0.00 C ATOM 432 CD GLN A 529 2.741 -1.894 3.755 1.00 0.00 C ATOM 433 OE1 GLN A 529 1.862 -1.070 3.540 1.00 0.00 O ATOM 434 NE2 GLN A 529 4.024 -1.639 3.562 1.00 0.00 N ATOM 0 H GLN A 529 -0.548 -5.350 2.597 1.00 0.00 H new ATOM 0 HA GLN A 529 1.305 -3.574 1.457 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.383 -2.942 3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.635 -4.521 4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.290 -3.298 5.298 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.189 -3.972 3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 529 4.722 -2.358 3.755 1.00 0.00 H new ATOM 0 HE22 GLN A 529 4.316 -0.724 3.220 1.00 0.00 H new ATOM 443 N ARG A 530 2.583 -6.324 2.792 1.00 0.00 N ATOM 444 CA ARG A 530 3.779 -7.151 2.861 1.00 0.00 C ATOM 445 C ARG A 530 4.059 -7.826 1.519 1.00 0.00 C ATOM 446 O ARG A 530 5.209 -8.058 1.156 1.00 0.00 O ATOM 447 CB ARG A 530 3.655 -8.185 3.980 1.00 0.00 C ATOM 448 CG ARG A 530 3.474 -7.561 5.354 1.00 0.00 C ATOM 449 CD ARG A 530 4.603 -6.595 5.675 1.00 0.00 C ATOM 450 NE ARG A 530 4.318 -5.792 6.860 1.00 0.00 N ATOM 451 CZ ARG A 530 4.728 -4.534 7.023 1.00 0.00 C ATOM 452 NH1 ARG A 530 5.497 -3.957 6.104 1.00 0.00 N ATOM 453 NH2 ARG A 530 4.381 -3.867 8.114 1.00 0.00 N ATOM 0 H ARG A 530 1.776 -6.706 3.285 1.00 0.00 H new ATOM 0 HA ARG A 530 4.626 -6.504 3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.808 -8.838 3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.547 -8.812 3.987 1.00 0.00 H new ATOM 0 HG2 ARG A 530 2.520 -7.035 5.394 1.00 0.00 H new ATOM 0 HG3 ARG A 530 3.438 -8.345 6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 530 5.525 -7.155 5.830 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.769 -5.936 4.823 1.00 0.00 H new ATOM 0 HE ARG A 530 3.772 -6.219 7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 530 5.775 -4.477 5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 530 5.809 -2.994 6.232 1.00 0.00 H new ATOM 0 HH21 ARG A 530 3.803 -4.316 8.824 1.00 0.00 H new ATOM 0 HH22 ARG A 530 4.692 -2.904 8.244 1.00 0.00 H new ATOM 467 N LYS A 531 2.999 -8.144 0.792 1.00 0.00 N ATOM 468 CA LYS A 531 3.128 -8.762 -0.523 1.00 0.00 C ATOM 469 C LYS A 531 3.695 -7.760 -1.526 1.00 0.00 C ATOM 470 O LYS A 531 4.559 -8.097 -2.337 1.00 0.00 O ATOM 471 CB LYS A 531 1.761 -9.285 -0.989 1.00 0.00 C ATOM 472 CG LYS A 531 1.802 -10.152 -2.244 1.00 0.00 C ATOM 473 CD LYS A 531 1.728 -9.335 -3.532 1.00 0.00 C ATOM 474 CE LYS A 531 0.346 -8.726 -3.748 1.00 0.00 C ATOM 475 NZ LYS A 531 0.126 -7.489 -2.948 1.00 0.00 N ATOM 0 H LYS A 531 2.036 -7.985 1.090 1.00 0.00 H new ATOM 0 HA LYS A 531 3.818 -9.603 -0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.313 -9.862 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.106 -8.434 -1.174 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.720 -10.739 -2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.972 -10.858 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 531 2.473 -8.540 -3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.979 -9.972 -4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 531 0.217 -8.496 -4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -0.415 -9.462 -3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -0.591 -7.671 -2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 1.018 -7.205 -2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -0.203 -6.725 -3.573 1.00 0.00 H new ATOM 489 N ASP A 532 3.213 -6.524 -1.452 1.00 0.00 N ATOM 490 CA ASP A 532 3.658 -5.451 -2.340 1.00 0.00 C ATOM 491 C ASP A 532 5.053 -4.978 -1.952 1.00 0.00 C ATOM 492 O ASP A 532 5.733 -4.315 -2.728 1.00 0.00 O ATOM 493 CB ASP A 532 2.679 -4.280 -2.257 1.00 0.00 C ATOM 494 CG ASP A 532 2.830 -3.299 -3.400 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.595 -3.704 -4.560 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.145 -2.117 -3.142 1.00 0.00 O ATOM 0 H ASP A 532 2.504 -6.236 -0.777 1.00 0.00 H new ATOM 0 HA ASP A 532 3.690 -5.833 -3.360 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.660 -4.666 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.828 -3.755 -1.313 1.00 0.00 H new ATOM 501 N TRP A 533 5.486 -5.394 -0.767 1.00 0.00 N ATOM 502 CA TRP A 533 6.732 -4.919 -0.177 1.00 0.00 C ATOM 503 C TRP A 533 7.937 -5.201 -1.074 1.00 0.00 C ATOM 504 O TRP A 533 8.902 -4.455 -1.075 1.00 0.00 O ATOM 505 CB TRP A 533 6.945 -5.560 1.196 1.00 0.00 C ATOM 506 CG TRP A 533 8.112 -4.985 1.933 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.269 -5.626 2.268 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.244 -3.641 2.406 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.108 -4.765 2.927 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.504 -3.540 3.022 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.416 -2.512 2.368 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.959 -2.356 3.594 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.871 -1.337 2.939 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.134 -1.267 3.543 1.00 0.00 C ATOM 0 H TRP A 533 4.984 -6.069 -0.189 1.00 0.00 H new ATOM 0 HA TRP A 533 6.647 -3.838 -0.067 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.044 -5.430 1.795 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.093 -6.633 1.071 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.491 -6.659 2.047 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.033 -4.999 3.288 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.443 -2.558 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.931 -2.299 4.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.243 -0.459 2.919 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.462 -0.334 3.977 1.00 0.00 H new ATOM 525 N LYS A 534 7.873 -6.276 -1.836 1.00 0.00 N ATOM 526 CA LYS A 534 8.965 -6.647 -2.736 1.00 0.00 C ATOM 527 C LYS A 534 9.263 -5.534 -3.736 1.00 0.00 C ATOM 528 O LYS A 534 10.430 -5.273 -4.029 1.00 0.00 O ATOM 529 CB LYS A 534 8.663 -7.958 -3.465 1.00 0.00 C ATOM 530 CG LYS A 534 8.475 -9.144 -2.530 1.00 0.00 C ATOM 531 CD LYS A 534 8.235 -10.441 -3.292 1.00 0.00 C ATOM 532 CE LYS A 534 6.972 -10.371 -4.134 1.00 0.00 C ATOM 533 NZ LYS A 534 6.769 -11.608 -4.932 1.00 0.00 N ATOM 0 H LYS A 534 7.077 -6.914 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 534 9.854 -6.797 -2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.761 -7.832 -4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.477 -8.176 -4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.358 -9.252 -1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.632 -8.952 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 534 9.090 -10.649 -3.935 1.00 0.00 H new ATOM 0 HD3 LYS A 534 8.157 -11.269 -2.587 1.00 0.00 H new ATOM 0 HE2 LYS A 534 6.111 -10.213 -3.485 1.00 0.00 H new ATOM 0 HE3 LYS A 534 7.029 -9.512 -4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 5.897 -11.520 -5.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.578 -11.746 -5.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 6.689 -12.424 -4.293 1.00 0.00 H new ATOM 547 N ASP A 535 8.241 -4.864 -4.243 1.00 0.00 N ATOM 548 CA ASP A 535 8.475 -3.710 -5.102 1.00 0.00 C ATOM 549 C ASP A 535 8.475 -2.453 -4.273 1.00 0.00 C ATOM 550 O ASP A 535 9.243 -1.529 -4.488 1.00 0.00 O ATOM 551 CB ASP A 535 7.400 -3.575 -6.172 1.00 0.00 C ATOM 552 CG ASP A 535 7.796 -2.597 -7.262 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.827 -2.834 -7.934 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.079 -1.594 -7.462 1.00 0.00 O ATOM 0 H ASP A 535 7.260 -5.091 -4.081 1.00 0.00 H new ATOM 0 HA ASP A 535 9.439 -3.857 -5.589 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.206 -4.552 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.470 -3.245 -5.710 1.00 0.00 H new ATOM 559 N HIS A 536 7.600 -2.441 -3.310 1.00 0.00 N ATOM 560 CA HIS A 536 7.336 -1.253 -2.558 1.00 0.00 C ATOM 561 C HIS A 536 8.536 -0.852 -1.714 1.00 0.00 C ATOM 562 O HIS A 536 8.766 0.321 -1.509 1.00 0.00 O ATOM 563 CB HIS A 536 6.103 -1.458 -1.674 1.00 0.00 C ATOM 564 CG HIS A 536 5.572 -0.204 -1.068 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.993 0.807 -1.806 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.505 0.189 0.233 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.600 1.760 -0.954 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.883 1.426 0.284 1.00 0.00 N ATOM 0 H HIS A 536 7.052 -3.253 -3.026 1.00 0.00 H new ATOM 0 HA HIS A 536 7.141 -0.442 -3.260 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.316 -1.923 -2.269 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.354 -2.156 -0.876 1.00 0.00 H new ATOM 0 HD1 HIS A 536 4.884 0.825 -2.820 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.874 -0.368 1.081 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.115 2.680 -1.245 1.00 0.00 H new ATOM 576 N GLN A 537 9.306 -1.823 -1.236 1.00 0.00 N ATOM 577 CA GLN A 537 10.433 -1.520 -0.352 1.00 0.00 C ATOM 578 C GLN A 537 11.456 -0.603 -1.023 1.00 0.00 C ATOM 579 O GLN A 537 12.013 0.281 -0.374 1.00 0.00 O ATOM 580 CB GLN A 537 11.115 -2.801 0.127 1.00 0.00 C ATOM 581 CG GLN A 537 11.778 -3.591 -0.986 1.00 0.00 C ATOM 582 CD GLN A 537 12.337 -4.914 -0.511 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.507 -5.943 -0.515 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.503 -5.009 -0.132 1.00 0.00 N flip ATOM 0 H GLN A 537 9.176 -2.814 -1.440 1.00 0.00 H new ATOM 0 HA GLN A 537 10.024 -0.993 0.510 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.865 -2.545 0.875 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.376 -3.433 0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.053 -3.772 -1.779 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.582 -2.996 -1.419 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.112 -4.191 -0.145 1.00 0.00 H new ATOM 0 HE22 GLN A 537 13.862 -5.906 0.195 1.00 0.00 H new ATOM 593 N HIS A 538 11.707 -0.796 -2.314 1.00 0.00 N ATOM 594 CA HIS A 538 12.686 0.035 -2.999 1.00 0.00 C ATOM 595 C HIS A 538 12.090 1.385 -3.371 1.00 0.00 C ATOM 596 O HIS A 538 12.826 2.351 -3.571 1.00 0.00 O ATOM 597 CB HIS A 538 13.296 -0.668 -4.234 1.00 0.00 C ATOM 598 CG HIS A 538 12.418 -0.737 -5.451 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.391 0.279 -6.377 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.580 -1.718 -5.856 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.541 -0.106 -7.314 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.029 -1.312 -7.042 1.00 0.00 N ATOM 0 H HIS A 538 11.257 -1.504 -2.894 1.00 0.00 H new ATOM 0 HA HIS A 538 13.505 0.204 -2.299 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.217 -0.152 -4.503 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.571 -1.684 -3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.383 -2.647 -5.341 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.292 0.478 -8.187 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.357 -1.829 -7.609 1.00 0.00 H new ATOM 610 N ILE A 539 10.763 1.467 -3.454 1.00 0.00 N ATOM 611 CA ILE A 539 10.121 2.734 -3.779 1.00 0.00 C ATOM 612 C ILE A 539 9.818 3.521 -2.500 1.00 0.00 C ATOM 613 O ILE A 539 10.046 4.732 -2.433 1.00 0.00 O ATOM 614 CB ILE A 539 8.837 2.512 -4.642 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.581 2.232 -3.808 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.064 1.376 -5.620 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.803 3.476 -3.435 1.00 0.00 C ATOM 0 H ILE A 539 10.124 0.686 -3.304 1.00 0.00 H new ATOM 0 HA ILE A 539 10.810 3.327 -4.381 1.00 0.00 H new ATOM 0 HB ILE A 539 8.657 3.446 -5.175 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.928 1.561 -4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.871 1.710 -2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.165 1.226 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.900 1.622 -6.275 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.290 0.462 -5.070 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.929 3.196 -2.846 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.438 4.140 -2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.481 3.989 -4.341 1.00 0.00 H new ATOM 629 N CYS A 540 9.284 2.819 -1.511 1.00 0.00 N ATOM 630 CA CYS A 540 8.917 3.412 -0.240 1.00 0.00 C ATOM 631 C CYS A 540 10.099 4.172 0.353 1.00 0.00 C ATOM 632 O CYS A 540 11.175 3.616 0.584 1.00 0.00 O ATOM 633 CB CYS A 540 8.489 2.301 0.724 1.00 0.00 C ATOM 634 SG CYS A 540 7.533 2.873 2.165 1.00 0.00 S ATOM 0 H CYS A 540 9.094 1.819 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 540 8.095 4.110 -0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.893 1.572 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.380 1.782 1.078 1.00 0.00 H new ATOM 639 N GLY A 541 9.874 5.449 0.585 1.00 0.00 N ATOM 640 CA GLY A 541 10.923 6.317 1.064 1.00 0.00 C ATOM 641 C GLY A 541 10.795 7.704 0.482 1.00 0.00 C ATOM 642 O GLY A 541 11.147 8.690 1.132 1.00 0.00 O ATOM 0 H GLY A 541 8.973 5.906 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.884 6.372 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.894 5.898 0.800 1.00 0.00 H new ATOM 646 N GLN A 542 10.271 7.769 -0.748 1.00 0.00 N ATOM 647 CA GLN A 542 10.033 9.017 -1.467 1.00 0.00 C ATOM 648 C GLN A 542 11.343 9.720 -1.818 1.00 0.00 C ATOM 649 O GLN A 542 11.821 9.609 -2.946 1.00 0.00 O ATOM 650 CB GLN A 542 9.100 9.946 -0.688 1.00 0.00 C ATOM 651 CG GLN A 542 7.792 9.286 -0.273 1.00 0.00 C ATOM 652 CD GLN A 542 6.697 10.284 0.056 1.00 0.00 C ATOM 653 OE1 GLN A 542 5.511 9.978 -0.064 1.00 0.00 O ATOM 654 NE2 GLN A 542 7.079 11.493 0.446 1.00 0.00 N ATOM 0 H GLN A 542 9.998 6.940 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 542 9.536 8.760 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 542 9.617 10.302 0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 542 8.878 10.821 -1.299 1.00 0.00 H new ATOM 0 HG2 GLN A 542 7.451 8.634 -1.077 1.00 0.00 H new ATOM 0 HG3 GLN A 542 7.971 8.654 0.596 1.00 0.00 H new ATOM 0 HE21 GLN A 542 8.072 11.710 0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 542 6.380 12.205 0.658 1.00 0.00 H new ATOM 663 N SER A 543 11.933 10.422 -0.861 1.00 0.00 N ATOM 664 CA SER A 543 13.189 11.120 -1.095 1.00 0.00 C ATOM 665 C SER A 543 14.380 10.176 -0.913 1.00 0.00 C ATOM 666 O SER A 543 15.205 10.349 -0.011 1.00 0.00 O ATOM 667 CB SER A 543 13.292 12.335 -0.171 1.00 0.00 C ATOM 668 OG SER A 543 12.819 12.030 1.132 1.00 0.00 O ATOM 0 H SER A 543 11.563 10.523 0.084 1.00 0.00 H new ATOM 0 HA SER A 543 13.209 11.472 -2.126 1.00 0.00 H new ATOM 0 HB2 SER A 543 14.329 12.667 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 543 12.715 13.161 -0.586 1.00 0.00 H new ATOM 0 HG SER A 543 12.898 12.823 1.702 1.00 0.00 H new ATOM 674 N ALA A 544 14.452 9.173 -1.779 1.00 0.00 N ATOM 675 CA ALA A 544 15.533 8.202 -1.757 1.00 0.00 C ATOM 676 C ALA A 544 16.027 7.933 -3.174 1.00 0.00 C ATOM 677 O ALA A 544 17.044 8.539 -3.573 1.00 0.00 O ATOM 678 CB ALA A 544 15.077 6.910 -1.092 1.00 0.00 C ATOM 679 OXT ALA A 544 15.381 7.141 -3.895 1.00 0.00 O ATOM 0 H ALA A 544 13.763 9.012 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 544 16.358 8.611 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 544 15.899 6.195 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 544 14.767 7.118 -0.068 1.00 0.00 H new ATOM 0 HB3 ALA A 544 14.237 6.492 -1.647 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.464 -5.849 -1.167 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.274 2.789 1.679 1.00 0.00 ZN