USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=9 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 180:sc= 0 (180deg=0) USER MOD Single : A 502 GLN : amide:sc= 0.494 X(o=0.49,f=0) USER MOD Single : A 503 SER OG : rot 41:sc= 0.00687 USER MOD Single : A 506 ASN : amide:sc= 1.33 K(o=1.3,f=-0.73) USER MOD Single : A 512 MET CE :methyl 141:sc= -1.25 (180deg=-2.68!) 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= 0.878 K(o=0.88,f=-4.1!) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= 0.911 K(o=0.91,f=-0.43) USER MOD Single : A 523 TYR OH : rot -150:sc= 1.23 USER MOD Single : A 525 SER OG : rot -72:sc= 1.37 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.14! C(o=-2.1!,f=-6.8!) USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -1.94! K(o=-1.9!,f=-0.66) USER MOD Single : A 538 HIS : no HD1:sc= -1.96! C(o=-2!,f=-5.4!) USER MOD Single : A 542 GLN : amide:sc= -0.0876 K(o=-0.088,f=-0.75) USER MOD Single : A 543 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -13.176 -1.672 2.520 1.00 0.00 N ATOM 2 CA GLY A 498 -13.978 -0.827 3.438 1.00 0.00 C ATOM 3 C GLY A 498 -14.229 0.541 2.855 1.00 0.00 C ATOM 4 O GLY A 498 -13.291 1.330 2.710 1.00 0.00 O ATOM 0 HA2 GLY A 498 -14.930 -1.315 3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -13.457 -0.728 4.390 1.00 0.00 H new ATOM 10 N ALA A 499 -15.491 0.816 2.517 1.00 0.00 N ATOM 11 CA ALA A 499 -15.884 2.069 1.872 1.00 0.00 C ATOM 12 C ALA A 499 -15.272 2.163 0.477 1.00 0.00 C ATOM 13 O ALA A 499 -14.659 1.214 -0.004 1.00 0.00 O ATOM 14 CB ALA A 499 -15.492 3.271 2.723 1.00 0.00 C ATOM 0 H ALA A 499 -16.268 0.176 2.683 1.00 0.00 H new ATOM 0 HA ALA A 499 -16.969 2.076 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -15.796 4.188 2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -15.987 3.208 3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -14.412 3.278 2.868 1.00 0.00 H new ATOM 20 N MET A 500 -15.448 3.299 -0.179 1.00 0.00 N ATOM 21 CA MET A 500 -14.918 3.475 -1.524 1.00 0.00 C ATOM 22 C MET A 500 -14.144 4.781 -1.621 1.00 0.00 C ATOM 23 O MET A 500 -14.218 5.498 -2.621 1.00 0.00 O ATOM 24 CB MET A 500 -16.040 3.425 -2.567 1.00 0.00 C ATOM 25 CG MET A 500 -16.719 2.064 -2.670 1.00 0.00 C ATOM 26 SD MET A 500 -17.969 1.998 -3.970 1.00 0.00 S ATOM 27 CE MET A 500 -18.541 0.309 -3.791 1.00 0.00 C ATOM 0 H MET A 500 -15.949 4.106 0.192 1.00 0.00 H new ATOM 0 HA MET A 500 -14.233 2.653 -1.733 1.00 0.00 H new ATOM 0 HB2 MET A 500 -16.789 4.177 -2.319 1.00 0.00 H new ATOM 0 HB3 MET A 500 -15.631 3.692 -3.541 1.00 0.00 H new ATOM 0 HG2 MET A 500 -15.964 1.301 -2.860 1.00 0.00 H new ATOM 0 HG3 MET A 500 -17.183 1.822 -1.714 1.00 0.00 H new ATOM 0 HE1 MET A 500 -19.320 0.109 -4.527 1.00 0.00 H new ATOM 0 HE2 MET A 500 -17.708 -0.376 -3.949 1.00 0.00 H new ATOM 0 HE3 MET A 500 -18.944 0.166 -2.788 1.00 0.00 H new ATOM 37 N GLU A 501 -13.414 5.085 -0.557 1.00 0.00 N ATOM 38 CA GLU A 501 -12.543 6.249 -0.520 1.00 0.00 C ATOM 39 C GLU A 501 -11.220 5.940 -1.209 1.00 0.00 C ATOM 40 O GLU A 501 -10.675 6.761 -1.945 1.00 0.00 O ATOM 41 CB GLU A 501 -12.278 6.667 0.932 1.00 0.00 C ATOM 42 CG GLU A 501 -11.227 7.760 1.071 1.00 0.00 C ATOM 43 CD GLU A 501 -10.871 8.058 2.514 1.00 0.00 C ATOM 44 OE1 GLU A 501 -10.104 7.278 3.119 1.00 0.00 O ATOM 45 OE2 GLU A 501 -11.352 9.079 3.046 1.00 0.00 O ATOM 0 H GLU A 501 -13.409 4.534 0.301 1.00 0.00 H new ATOM 0 HA GLU A 501 -13.038 7.066 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -13.211 7.013 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -11.958 5.793 1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -10.326 7.461 0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -11.593 8.671 0.597 1.00 0.00 H new ATOM 52 N GLN A 502 -10.736 4.733 -0.986 1.00 0.00 N ATOM 53 CA GLN A 502 -9.408 4.345 -1.425 1.00 0.00 C ATOM 54 C GLN A 502 -9.441 2.982 -2.096 1.00 0.00 C ATOM 55 O GLN A 502 -10.319 2.162 -1.814 1.00 0.00 O ATOM 56 CB GLN A 502 -8.460 4.332 -0.226 1.00 0.00 C ATOM 57 CG GLN A 502 -9.013 3.593 0.980 1.00 0.00 C ATOM 58 CD GLN A 502 -8.202 3.843 2.231 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.257 3.115 2.536 1.00 0.00 O ATOM 60 NE2 GLN A 502 -8.562 4.884 2.962 1.00 0.00 N ATOM 0 H GLN A 502 -11.248 3.998 -0.499 1.00 0.00 H new ATOM 0 HA GLN A 502 -9.049 5.069 -2.157 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.518 3.871 -0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.235 5.360 0.060 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.044 3.902 1.151 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -9.032 2.524 0.770 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -9.352 5.462 2.673 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -8.050 5.110 3.815 1.00 0.00 H new ATOM 69 N SER A 503 -8.495 2.751 -2.987 1.00 0.00 N ATOM 70 CA SER A 503 -8.412 1.492 -3.703 1.00 0.00 C ATOM 71 C SER A 503 -7.090 0.782 -3.412 1.00 0.00 C ATOM 72 O SER A 503 -6.019 1.356 -3.581 1.00 0.00 O ATOM 73 CB SER A 503 -8.571 1.748 -5.203 1.00 0.00 C ATOM 74 OG SER A 503 -7.794 2.863 -5.619 1.00 0.00 O ATOM 0 H SER A 503 -7.769 3.424 -3.233 1.00 0.00 H new ATOM 0 HA SER A 503 -9.217 0.840 -3.364 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.267 0.862 -5.760 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.621 1.926 -5.435 1.00 0.00 H new ATOM 0 HG SER A 503 -6.924 2.842 -5.168 1.00 0.00 H new ATOM 80 N CYS A 504 -7.175 -0.463 -2.961 1.00 0.00 N ATOM 81 CA CYS A 504 -5.988 -1.252 -2.700 1.00 0.00 C ATOM 82 C CYS A 504 -5.203 -1.407 -3.986 1.00 0.00 C ATOM 83 O CYS A 504 -5.740 -1.839 -5.007 1.00 0.00 O ATOM 84 CB CYS A 504 -6.346 -2.636 -2.137 1.00 0.00 C ATOM 85 SG CYS A 504 -4.889 -3.646 -1.679 1.00 0.00 S ATOM 0 H CYS A 504 -8.054 -0.944 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.386 -0.735 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.979 -2.508 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.934 -3.178 -2.877 1.00 0.00 H new ATOM 90 N VAL A 505 -3.936 -1.034 -3.922 1.00 0.00 N ATOM 91 CA VAL A 505 -3.044 -1.108 -5.068 1.00 0.00 C ATOM 92 C VAL A 505 -2.932 -2.546 -5.584 1.00 0.00 C ATOM 93 O VAL A 505 -2.529 -2.780 -6.724 1.00 0.00 O ATOM 94 CB VAL A 505 -1.649 -0.544 -4.706 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.952 -1.422 -3.678 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.786 -0.359 -5.942 1.00 0.00 C ATOM 0 H VAL A 505 -3.497 -0.672 -3.076 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.465 -0.498 -5.867 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.799 0.439 -4.260 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.026 -1.001 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.555 -1.469 -2.771 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.827 -2.426 -4.082 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.186 0.038 -5.651 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.651 -1.320 -6.439 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.273 0.337 -6.625 1.00 0.00 H new ATOM 106 N ASN A 506 -3.316 -3.500 -4.743 1.00 0.00 N ATOM 107 CA ASN A 506 -3.309 -4.903 -5.125 1.00 0.00 C ATOM 108 C ASN A 506 -4.717 -5.383 -5.479 1.00 0.00 C ATOM 109 O ASN A 506 -4.882 -6.321 -6.257 1.00 0.00 O ATOM 110 CB ASN A 506 -2.763 -5.765 -3.989 1.00 0.00 C ATOM 111 CG ASN A 506 -2.722 -7.235 -4.354 1.00 0.00 C ATOM 112 OD1 ASN A 506 -2.227 -7.616 -5.416 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.277 -8.064 -3.494 1.00 0.00 N ATOM 0 H ASN A 506 -3.636 -3.324 -3.791 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.667 -5.001 -6.001 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.759 -5.429 -3.730 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.383 -5.630 -3.103 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.308 -9.063 -3.696 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.675 -7.707 -2.626 1.00 0.00 H new ATOM 120 N CYS A 507 -5.733 -4.720 -4.934 1.00 0.00 N ATOM 121 CA CYS A 507 -7.100 -5.209 -5.053 1.00 0.00 C ATOM 122 C CYS A 507 -8.018 -4.200 -5.754 1.00 0.00 C ATOM 123 O CYS A 507 -8.263 -4.304 -6.956 1.00 0.00 O ATOM 124 CB CYS A 507 -7.662 -5.541 -3.669 1.00 0.00 C ATOM 125 SG CYS A 507 -6.697 -6.782 -2.752 1.00 0.00 S ATOM 0 H CYS A 507 -5.636 -3.850 -4.410 1.00 0.00 H new ATOM 0 HA CYS A 507 -7.068 -6.109 -5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.710 -4.626 -3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.684 -5.902 -3.781 1.00 0.00 H new ATOM 130 N GLY A 508 -8.512 -3.228 -4.999 1.00 0.00 N ATOM 131 CA GLY A 508 -9.448 -2.256 -5.535 1.00 0.00 C ATOM 132 C GLY A 508 -10.131 -1.482 -4.428 1.00 0.00 C ATOM 133 O GLY A 508 -9.554 -1.308 -3.361 1.00 0.00 O ATOM 0 H GLY A 508 -8.279 -3.094 -4.015 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.921 -1.565 -6.193 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.197 -2.765 -6.141 1.00 0.00 H new ATOM 137 N ARG A 509 -11.370 -1.048 -4.661 1.00 0.00 N ATOM 138 CA ARG A 509 -12.149 -0.272 -3.673 1.00 0.00 C ATOM 139 C ARG A 509 -12.238 -0.958 -2.308 1.00 0.00 C ATOM 140 O ARG A 509 -12.670 -0.356 -1.331 1.00 0.00 O ATOM 141 CB ARG A 509 -13.564 -0.047 -4.192 1.00 0.00 C ATOM 142 CG ARG A 509 -13.650 0.868 -5.398 1.00 0.00 C ATOM 143 CD ARG A 509 -15.042 0.814 -5.997 1.00 0.00 C ATOM 144 NE ARG A 509 -15.270 1.866 -6.986 1.00 0.00 N ATOM 145 CZ ARG A 509 -15.956 1.696 -8.115 1.00 0.00 C ATOM 146 NH1 ARG A 509 -16.471 0.508 -8.419 1.00 0.00 N ATOM 147 NH2 ARG A 509 -16.139 2.728 -8.930 1.00 0.00 N ATOM 0 H ARG A 509 -11.868 -1.219 -5.535 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.623 0.673 -3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -14.001 -1.012 -4.451 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -14.170 0.372 -3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.411 1.891 -5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -12.913 0.569 -6.144 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.195 -0.159 -6.465 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.780 0.904 -5.200 1.00 0.00 H new ATOM 0 HE ARG A 509 -14.879 2.789 -6.800 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -16.342 -0.281 -7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -16.995 0.386 -9.286 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -15.755 3.642 -8.689 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -16.663 2.607 -9.797 1.00 0.00 H new ATOM 161 N GLU A 510 -11.814 -2.205 -2.248 1.00 0.00 N ATOM 162 CA GLU A 510 -11.824 -3.007 -1.031 1.00 0.00 C ATOM 163 C GLU A 510 -10.854 -2.472 0.035 1.00 0.00 C ATOM 164 O GLU A 510 -10.706 -3.077 1.096 1.00 0.00 O ATOM 165 CB GLU A 510 -11.476 -4.458 -1.374 1.00 0.00 C ATOM 166 CG GLU A 510 -11.900 -5.460 -0.315 1.00 0.00 C ATOM 167 CD GLU A 510 -13.396 -5.444 -0.077 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.131 -6.112 -0.835 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.846 -4.764 0.871 1.00 0.00 O ATOM 0 H GLU A 510 -11.445 -2.703 -3.058 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.827 -2.950 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.950 -4.721 -2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.399 -4.537 -1.525 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.593 -6.460 -0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.383 -5.239 0.619 1.00 0.00 H new ATOM 176 N ALA A 511 -10.206 -1.340 -0.230 1.00 0.00 N ATOM 177 CA ALA A 511 -9.062 -0.915 0.574 1.00 0.00 C ATOM 178 C ALA A 511 -9.510 -0.451 1.957 1.00 0.00 C ATOM 179 O ALA A 511 -10.709 -0.289 2.212 1.00 0.00 O ATOM 180 CB ALA A 511 -8.306 0.203 -0.131 1.00 0.00 C ATOM 0 H ALA A 511 -10.451 -0.704 -0.989 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.398 -1.771 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.457 0.509 0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.949 -0.153 -1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.971 1.054 -0.281 1.00 0.00 H new ATOM 186 N MET A 512 -8.541 -0.224 2.838 1.00 0.00 N ATOM 187 CA MET A 512 -8.829 0.192 4.209 1.00 0.00 C ATOM 188 C MET A 512 -7.549 0.541 4.967 1.00 0.00 C ATOM 189 O MET A 512 -7.552 1.404 5.844 1.00 0.00 O ATOM 190 CB MET A 512 -9.601 -0.908 4.957 1.00 0.00 C ATOM 191 CG MET A 512 -9.740 -0.668 6.457 1.00 0.00 C ATOM 192 SD MET A 512 -10.607 0.866 6.855 1.00 0.00 S ATOM 193 CE MET A 512 -12.250 0.501 6.248 1.00 0.00 C ATOM 0 H MET A 512 -7.548 -0.321 2.628 1.00 0.00 H new ATOM 0 HA MET A 512 -9.448 1.088 4.158 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.596 -0.997 4.521 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.097 -1.861 4.799 1.00 0.00 H new ATOM 0 HG2 MET A 512 -10.274 -1.506 6.905 1.00 0.00 H new ATOM 0 HG3 MET A 512 -8.748 -0.645 6.908 1.00 0.00 H new ATOM 0 HE1 MET A 512 -12.991 0.909 6.935 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.382 0.950 5.264 1.00 0.00 H new ATOM 0 HE3 MET A 512 -12.379 -0.579 6.175 1.00 0.00 H new ATOM 203 N SER A 513 -6.443 -0.098 4.610 1.00 0.00 N ATOM 204 CA SER A 513 -5.223 0.068 5.382 1.00 0.00 C ATOM 205 C SER A 513 -4.105 0.643 4.524 1.00 0.00 C ATOM 206 O SER A 513 -4.004 0.364 3.336 1.00 0.00 O ATOM 207 CB SER A 513 -4.802 -1.258 6.016 1.00 0.00 C ATOM 208 OG SER A 513 -5.841 -1.784 6.831 1.00 0.00 O ATOM 0 H SER A 513 -6.366 -0.723 3.808 1.00 0.00 H new ATOM 0 HA SER A 513 -5.424 0.779 6.183 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.549 -1.975 5.235 1.00 0.00 H new ATOM 0 HB3 SER A 513 -3.904 -1.110 6.616 1.00 0.00 H new ATOM 0 HG SER A 513 -5.550 -2.633 7.225 1.00 0.00 H new ATOM 214 N GLU A 514 -3.276 1.457 5.146 1.00 0.00 N ATOM 215 CA GLU A 514 -2.215 2.165 4.454 1.00 0.00 C ATOM 216 C GLU A 514 -0.845 1.680 4.909 1.00 0.00 C ATOM 217 O GLU A 514 -0.720 1.026 5.949 1.00 0.00 O ATOM 218 CB GLU A 514 -2.360 3.666 4.714 1.00 0.00 C ATOM 219 CG GLU A 514 -2.688 4.013 6.151 1.00 0.00 C ATOM 220 CD GLU A 514 -3.084 5.464 6.315 1.00 0.00 C ATOM 221 OE1 GLU A 514 -4.193 5.837 5.888 1.00 0.00 O ATOM 222 OE2 GLU A 514 -2.295 6.239 6.879 1.00 0.00 O ATOM 0 H GLU A 514 -3.318 1.647 6.147 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.298 1.968 3.385 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.432 4.164 4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.143 4.062 4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.500 3.375 6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.823 3.801 6.780 1.00 0.00 H new ATOM 229 N CYS A 515 0.171 2.008 4.129 1.00 0.00 N ATOM 230 CA CYS A 515 1.547 1.715 4.486 1.00 0.00 C ATOM 231 C CYS A 515 2.030 2.699 5.543 1.00 0.00 C ATOM 232 O CYS A 515 1.880 3.914 5.404 1.00 0.00 O ATOM 233 CB CYS A 515 2.465 1.792 3.251 1.00 0.00 C ATOM 234 SG CYS A 515 4.170 2.350 3.617 1.00 0.00 S ATOM 0 H CYS A 515 0.065 2.484 3.233 1.00 0.00 H new ATOM 0 HA CYS A 515 1.587 0.701 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.509 0.809 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 515 2.021 2.471 2.524 1.00 0.00 H new ATOM 239 N THR A 516 2.531 2.156 6.653 1.00 0.00 N ATOM 240 CA THR A 516 3.319 2.924 7.586 1.00 0.00 C ATOM 241 C THR A 516 4.741 3.043 7.037 1.00 0.00 C ATOM 242 O THR A 516 5.432 2.044 6.821 1.00 0.00 O ATOM 243 CB THR A 516 3.312 2.293 8.999 1.00 0.00 C ATOM 244 OG1 THR A 516 4.218 2.992 9.861 1.00 0.00 O ATOM 245 CG2 THR A 516 3.669 0.813 8.954 1.00 0.00 C ATOM 0 H THR A 516 2.398 1.180 6.919 1.00 0.00 H new ATOM 0 HA THR A 516 2.882 3.917 7.693 1.00 0.00 H new ATOM 0 HB THR A 516 2.300 2.381 9.395 1.00 0.00 H new ATOM 0 HG1 THR A 516 4.203 2.584 10.752 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.654 0.404 9.964 1.00 0.00 H new ATOM 0 HG22 THR A 516 2.944 0.282 8.337 1.00 0.00 H new ATOM 0 HG23 THR A 516 4.665 0.692 8.528 1.00 0.00 H new ATOM 253 N GLY A 517 5.174 4.262 6.828 1.00 0.00 N ATOM 254 CA GLY A 517 6.401 4.499 6.102 1.00 0.00 C ATOM 255 C GLY A 517 6.186 5.543 5.036 1.00 0.00 C ATOM 256 O GLY A 517 6.880 6.561 5.001 1.00 0.00 O ATOM 0 H GLY A 517 4.698 5.105 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.181 4.827 6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.747 3.571 5.647 1.00 0.00 H new ATOM 260 N CYS A 518 5.206 5.301 4.177 1.00 0.00 N ATOM 261 CA CYS A 518 4.746 6.319 3.259 1.00 0.00 C ATOM 262 C CYS A 518 3.244 6.189 3.098 1.00 0.00 C ATOM 263 O CYS A 518 2.701 5.091 3.111 1.00 0.00 O ATOM 264 CB CYS A 518 5.433 6.198 1.899 1.00 0.00 C ATOM 265 SG CYS A 518 4.746 4.881 0.844 1.00 0.00 S ATOM 0 H CYS A 518 4.718 4.408 4.101 1.00 0.00 H new ATOM 0 HA CYS A 518 4.997 7.298 3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.351 7.150 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.495 6.010 2.054 1.00 0.00 H new ATOM 270 N HIS A 519 2.571 7.302 2.943 1.00 0.00 N ATOM 271 CA HIS A 519 1.129 7.282 2.829 1.00 0.00 C ATOM 272 C HIS A 519 0.732 7.744 1.445 1.00 0.00 C ATOM 273 O HIS A 519 -0.304 8.378 1.254 1.00 0.00 O ATOM 274 CB HIS A 519 0.493 8.151 3.920 1.00 0.00 C ATOM 275 CG HIS A 519 0.919 7.748 5.303 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.100 7.085 6.191 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.109 7.894 5.938 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.764 6.840 7.302 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.984 7.320 7.176 1.00 0.00 N ATOM 0 H HIS A 519 2.993 8.229 2.893 1.00 0.00 H new ATOM 0 HA HIS A 519 0.763 6.265 2.972 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.761 9.194 3.751 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.592 8.085 3.845 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.870 6.824 6.015 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.991 8.374 5.541 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.373 6.331 8.171 1.00 0.00 H new ATOM 288 N LYS A 520 1.581 7.421 0.475 1.00 0.00 N ATOM 289 CA LYS A 520 1.347 7.801 -0.906 1.00 0.00 C ATOM 290 C LYS A 520 0.500 6.744 -1.609 1.00 0.00 C ATOM 291 O LYS A 520 -0.074 6.996 -2.668 1.00 0.00 O ATOM 292 CB LYS A 520 2.687 7.990 -1.632 1.00 0.00 C ATOM 293 CG LYS A 520 3.404 6.688 -1.978 1.00 0.00 C ATOM 294 CD LYS A 520 4.888 6.908 -2.264 1.00 0.00 C ATOM 295 CE LYS A 520 5.130 8.078 -3.212 1.00 0.00 C ATOM 296 NZ LYS A 520 4.638 7.811 -4.588 1.00 0.00 N ATOM 0 H LYS A 520 2.441 6.894 0.625 1.00 0.00 H new ATOM 0 HA LYS A 520 0.803 8.745 -0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.513 8.550 -2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.343 8.597 -1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.295 5.984 -1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.931 6.234 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.413 7.089 -1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 520 5.310 6.001 -2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.636 8.967 -2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 520 6.197 8.297 -3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 4.827 8.637 -5.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 5.127 6.980 -4.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 3.614 7.629 -4.561 1.00 0.00 H new ATOM 310 N VAL A 521 0.420 5.563 -1.008 1.00 0.00 N ATOM 311 CA VAL A 521 -0.347 4.459 -1.573 1.00 0.00 C ATOM 312 C VAL A 521 -1.282 3.867 -0.525 1.00 0.00 C ATOM 313 O VAL A 521 -1.109 4.093 0.673 1.00 0.00 O ATOM 314 CB VAL A 521 0.569 3.343 -2.114 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.385 3.835 -3.298 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.478 2.824 -1.013 1.00 0.00 C ATOM 0 H VAL A 521 0.880 5.344 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.927 4.865 -2.402 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.060 2.522 -2.459 1.00 0.00 H new ATOM 0 HG11 VAL A 521 2.023 3.029 -3.661 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.714 4.153 -4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 521 2.005 4.676 -2.988 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.118 2.037 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.096 3.639 -0.637 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.873 2.423 -0.200 1.00 0.00 H new ATOM 326 N ASN A 522 -2.280 3.128 -0.983 1.00 0.00 N ATOM 327 CA ASN A 522 -3.246 2.512 -0.081 1.00 0.00 C ATOM 328 C ASN A 522 -3.441 1.043 -0.405 1.00 0.00 C ATOM 329 O ASN A 522 -3.365 0.624 -1.562 1.00 0.00 O ATOM 330 CB ASN A 522 -4.601 3.229 -0.119 1.00 0.00 C ATOM 331 CG ASN A 522 -4.771 4.115 -1.333 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.514 5.317 -1.281 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.166 3.525 -2.441 1.00 0.00 N ATOM 0 H ASN A 522 -2.444 2.939 -1.972 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.836 2.604 0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.399 2.486 -0.104 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.711 3.833 0.782 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.269 4.067 -3.299 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.369 2.525 -2.442 1.00 0.00 H new ATOM 340 N TYR A 523 -3.684 0.278 0.641 1.00 0.00 N ATOM 341 CA TYR A 523 -3.889 -1.152 0.537 1.00 0.00 C ATOM 342 C TYR A 523 -5.213 -1.503 1.200 1.00 0.00 C ATOM 343 O TYR A 523 -5.969 -0.614 1.593 1.00 0.00 O ATOM 344 CB TYR A 523 -2.751 -1.918 1.231 1.00 0.00 C ATOM 345 CG TYR A 523 -1.365 -1.637 0.685 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.720 -0.435 0.948 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.699 -2.582 -0.078 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.546 -0.183 0.459 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.567 -2.338 -0.570 1.00 0.00 C ATOM 350 CZ TYR A 523 1.186 -1.139 -0.300 1.00 0.00 C ATOM 351 OH TYR A 523 2.452 -0.895 -0.783 1.00 0.00 O ATOM 0 H TYR A 523 -3.745 0.635 1.595 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.902 -1.436 -0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.763 -1.674 2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -2.949 -2.987 1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.217 0.315 1.545 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.179 -3.526 -0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.032 0.758 0.670 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.070 -3.086 -1.165 1.00 0.00 H new ATOM 0 HH TYR A 523 2.580 -1.380 -1.625 1.00 0.00 H new ATOM 361 N CYS A 524 -5.485 -2.780 1.369 1.00 0.00 N ATOM 362 CA CYS A 524 -6.713 -3.192 2.018 1.00 0.00 C ATOM 363 C CYS A 524 -6.384 -3.871 3.342 1.00 0.00 C ATOM 364 O CYS A 524 -7.066 -3.675 4.349 1.00 0.00 O ATOM 365 CB CYS A 524 -7.519 -4.126 1.109 1.00 0.00 C ATOM 366 SG CYS A 524 -6.764 -5.760 0.842 1.00 0.00 S ATOM 0 H CYS A 524 -4.880 -3.544 1.070 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.326 -2.313 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.511 -4.264 1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.656 -3.641 0.142 1.00 0.00 H new ATOM 371 N SER A 525 -5.302 -4.634 3.329 1.00 0.00 N ATOM 372 CA SER A 525 -4.870 -5.393 4.488 1.00 0.00 C ATOM 373 C SER A 525 -3.346 -5.394 4.581 1.00 0.00 C ATOM 374 O SER A 525 -2.659 -5.053 3.614 1.00 0.00 O ATOM 375 CB SER A 525 -5.398 -6.826 4.379 1.00 0.00 C ATOM 376 OG SER A 525 -5.270 -7.313 3.053 1.00 0.00 O ATOM 0 H SER A 525 -4.700 -4.743 2.513 1.00 0.00 H new ATOM 0 HA SER A 525 -5.267 -4.931 5.392 1.00 0.00 H new ATOM 0 HB2 SER A 525 -4.849 -7.473 5.063 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.444 -6.856 4.682 1.00 0.00 H new ATOM 0 HG SER A 525 -5.927 -6.870 2.477 1.00 0.00 H new ATOM 382 N THR A 526 -2.824 -5.778 5.737 1.00 0.00 N ATOM 383 CA THR A 526 -1.386 -5.863 5.943 1.00 0.00 C ATOM 384 C THR A 526 -0.774 -6.941 5.041 1.00 0.00 C ATOM 385 O THR A 526 0.424 -6.919 4.742 1.00 0.00 O ATOM 386 CB THR A 526 -1.074 -6.156 7.422 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.866 -5.292 8.248 1.00 0.00 O ATOM 388 CG2 THR A 526 0.400 -5.937 7.730 1.00 0.00 C ATOM 0 H THR A 526 -3.380 -6.037 6.552 1.00 0.00 H new ATOM 0 HA THR A 526 -0.942 -4.903 5.678 1.00 0.00 H new ATOM 0 HB THR A 526 -1.312 -7.200 7.625 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.673 -5.475 9.191 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.588 -6.152 8.782 1.00 0.00 H new ATOM 0 HG22 THR A 526 1.004 -6.600 7.111 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.666 -4.901 7.518 1.00 0.00 H new ATOM 396 N PHE A 527 -1.607 -7.888 4.621 1.00 0.00 N ATOM 397 CA PHE A 527 -1.194 -8.923 3.684 1.00 0.00 C ATOM 398 C PHE A 527 -0.721 -8.307 2.370 1.00 0.00 C ATOM 399 O PHE A 527 0.368 -8.630 1.888 1.00 0.00 O ATOM 400 CB PHE A 527 -2.365 -9.883 3.425 1.00 0.00 C ATOM 401 CG PHE A 527 -2.123 -10.871 2.317 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.544 -12.100 2.578 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.478 -10.565 1.013 1.00 0.00 C ATOM 404 CE1 PHE A 527 -1.320 -13.008 1.560 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.256 -11.467 -0.009 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.676 -12.690 0.264 1.00 0.00 C ATOM 0 H PHE A 527 -2.580 -7.958 4.919 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.362 -9.476 4.120 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.581 -10.430 4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.253 -9.298 3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -1.263 -12.353 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -2.933 -9.611 0.793 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.868 -13.964 1.778 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.536 -11.216 -1.021 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.501 -13.396 -0.534 1.00 0.00 H new ATOM 416 N CYS A 528 -1.521 -7.406 1.806 1.00 0.00 N ATOM 417 CA CYS A 528 -1.158 -6.755 0.557 1.00 0.00 C ATOM 418 C CYS A 528 0.056 -5.857 0.747 1.00 0.00 C ATOM 419 O CYS A 528 0.898 -5.754 -0.141 1.00 0.00 O ATOM 420 CB CYS A 528 -2.335 -5.977 -0.026 1.00 0.00 C ATOM 421 SG CYS A 528 -3.666 -7.039 -0.658 1.00 0.00 S ATOM 0 H CYS A 528 -2.418 -7.114 2.193 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.892 -7.532 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.741 -5.318 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -1.975 -5.340 -0.834 1.00 0.00 H new ATOM 426 N GLN A 529 0.148 -5.226 1.911 1.00 0.00 N ATOM 427 CA GLN A 529 1.272 -4.350 2.215 1.00 0.00 C ATOM 428 C GLN A 529 2.584 -5.132 2.128 1.00 0.00 C ATOM 429 O GLN A 529 3.539 -4.699 1.487 1.00 0.00 O ATOM 430 CB GLN A 529 1.093 -3.733 3.612 1.00 0.00 C ATOM 431 CG GLN A 529 2.367 -3.160 4.212 1.00 0.00 C ATOM 432 CD GLN A 529 2.876 -1.966 3.441 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.101 -1.233 2.843 1.00 0.00 O ATOM 434 NE2 GLN A 529 4.182 -1.768 3.449 1.00 0.00 N ATOM 0 H GLN A 529 -0.541 -5.304 2.659 1.00 0.00 H new ATOM 0 HA GLN A 529 1.306 -3.542 1.484 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.345 -2.942 3.554 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.699 -4.495 4.285 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.181 -2.870 5.246 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.136 -3.932 4.232 1.00 0.00 H new ATOM 0 HE21 GLN A 529 4.791 -2.405 3.962 1.00 0.00 H new ATOM 0 HE22 GLN A 529 4.581 -0.978 2.942 1.00 0.00 H new ATOM 443 N ARG A 530 2.612 -6.292 2.767 1.00 0.00 N ATOM 444 CA ARG A 530 3.797 -7.140 2.751 1.00 0.00 C ATOM 445 C ARG A 530 3.980 -7.812 1.387 1.00 0.00 C ATOM 446 O ARG A 530 5.102 -8.087 0.964 1.00 0.00 O ATOM 447 CB ARG A 530 3.733 -8.166 3.877 1.00 0.00 C ATOM 448 CG ARG A 530 3.905 -7.548 5.254 1.00 0.00 C ATOM 449 CD ARG A 530 3.527 -8.520 6.354 1.00 0.00 C ATOM 450 NE ARG A 530 2.088 -8.789 6.370 1.00 0.00 N ATOM 451 CZ ARG A 530 1.498 -9.613 7.234 1.00 0.00 C ATOM 452 NH1 ARG A 530 2.225 -10.259 8.135 1.00 0.00 N ATOM 453 NH2 ARG A 530 0.180 -9.791 7.202 1.00 0.00 N ATOM 0 H ARG A 530 1.830 -6.668 3.303 1.00 0.00 H new ATOM 0 HA ARG A 530 4.671 -6.511 2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.775 -8.684 3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.509 -8.916 3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.940 -7.234 5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 530 3.288 -6.653 5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.070 -9.455 6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 530 3.832 -8.114 7.319 1.00 0.00 H new ATOM 0 HE ARG A 530 1.503 -8.318 5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 530 3.236 -10.125 8.166 1.00 0.00 H new ATOM 0 HH12 ARG A 530 1.774 -10.890 8.797 1.00 0.00 H new ATOM 0 HH21 ARG A 530 -0.385 -9.295 6.513 1.00 0.00 H new ATOM 0 HH22 ARG A 530 -0.265 -10.424 7.867 1.00 0.00 H new ATOM 467 N LYS A 531 2.872 -8.070 0.701 1.00 0.00 N ATOM 468 CA LYS A 531 2.912 -8.652 -0.642 1.00 0.00 C ATOM 469 C LYS A 531 3.541 -7.678 -1.626 1.00 0.00 C ATOM 470 O LYS A 531 4.349 -8.058 -2.473 1.00 0.00 O ATOM 471 CB LYS A 531 1.489 -9.035 -1.091 1.00 0.00 C ATOM 472 CG LYS A 531 1.327 -9.270 -2.591 1.00 0.00 C ATOM 473 CD LYS A 531 0.841 -8.009 -3.302 1.00 0.00 C ATOM 474 CE LYS A 531 0.874 -8.151 -4.820 1.00 0.00 C ATOM 475 NZ LYS A 531 2.257 -8.081 -5.367 1.00 0.00 N ATOM 0 H LYS A 531 1.932 -7.886 1.051 1.00 0.00 H new ATOM 0 HA LYS A 531 3.525 -9.553 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.189 -9.940 -0.562 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.803 -8.245 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.280 -9.586 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.618 -10.081 -2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -0.176 -7.784 -2.982 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.463 -7.165 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 531 0.422 -9.102 -5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.268 -7.364 -5.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 2.227 -8.182 -6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 2.681 -7.164 -5.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 2.830 -8.848 -4.961 1.00 0.00 H new ATOM 489 N ASP A 532 3.165 -6.420 -1.504 1.00 0.00 N ATOM 490 CA ASP A 532 3.671 -5.372 -2.376 1.00 0.00 C ATOM 491 C ASP A 532 5.056 -4.922 -1.938 1.00 0.00 C ATOM 492 O ASP A 532 5.762 -4.257 -2.689 1.00 0.00 O ATOM 493 CB ASP A 532 2.711 -4.185 -2.352 1.00 0.00 C ATOM 494 CG ASP A 532 2.986 -3.184 -3.457 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.915 -3.576 -4.642 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.262 -2.004 -3.149 1.00 0.00 O ATOM 0 H ASP A 532 2.502 -6.094 -0.801 1.00 0.00 H new ATOM 0 HA ASP A 532 3.745 -5.767 -3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.688 -4.549 -2.444 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.785 -3.683 -1.387 1.00 0.00 H new ATOM 501 N TRP A 533 5.462 -5.347 -0.745 1.00 0.00 N ATOM 502 CA TRP A 533 6.673 -4.835 -0.113 1.00 0.00 C ATOM 503 C TRP A 533 7.923 -5.097 -0.942 1.00 0.00 C ATOM 504 O TRP A 533 8.868 -4.328 -0.896 1.00 0.00 O ATOM 505 CB TRP A 533 6.864 -5.430 1.282 1.00 0.00 C ATOM 506 CG TRP A 533 8.024 -4.808 1.990 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.196 -5.412 2.338 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.138 -3.439 2.396 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.031 -4.504 2.937 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.402 -3.288 2.989 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.290 -2.326 2.318 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.845 -2.073 3.498 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.730 -1.117 2.829 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.999 -1.000 3.411 1.00 0.00 C ATOM 0 H TRP A 533 4.967 -6.048 -0.194 1.00 0.00 H new ATOM 0 HA TRP A 533 6.536 -3.756 -0.036 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.957 -5.283 1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.020 -6.506 1.201 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.432 -6.452 2.167 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.968 -4.702 3.287 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.312 -2.410 1.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.823 -1.978 3.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.086 -0.252 2.778 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.317 -0.043 3.799 1.00 0.00 H new ATOM 525 N LYS A 534 7.929 -6.164 -1.713 1.00 0.00 N ATOM 526 CA LYS A 534 9.128 -6.537 -2.453 1.00 0.00 C ATOM 527 C LYS A 534 9.413 -5.539 -3.567 1.00 0.00 C ATOM 528 O LYS A 534 10.567 -5.334 -3.946 1.00 0.00 O ATOM 529 CB LYS A 534 9.023 -7.965 -2.981 1.00 0.00 C ATOM 530 CG LYS A 534 9.111 -9.000 -1.870 1.00 0.00 C ATOM 531 CD LYS A 534 8.934 -10.411 -2.391 1.00 0.00 C ATOM 532 CE LYS A 534 9.096 -11.436 -1.276 1.00 0.00 C ATOM 533 NZ LYS A 534 8.727 -12.805 -1.721 1.00 0.00 N ATOM 0 H LYS A 534 7.131 -6.785 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 534 9.975 -6.508 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 534 8.079 -8.085 -3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.820 -8.142 -3.703 1.00 0.00 H new ATOM 0 HG2 LYS A 534 10.077 -8.916 -1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 534 8.348 -8.792 -1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.947 -10.514 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 534 9.665 -10.606 -3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 534 10.129 -11.434 -0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 534 8.474 -11.150 -0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 8.852 -13.472 -0.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.734 -12.814 -2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 9.337 -13.089 -2.514 1.00 0.00 H new ATOM 547 N ASP A 535 8.367 -4.908 -4.078 1.00 0.00 N ATOM 548 CA ASP A 535 8.537 -3.799 -5.010 1.00 0.00 C ATOM 549 C ASP A 535 8.525 -2.491 -4.245 1.00 0.00 C ATOM 550 O ASP A 535 9.257 -1.561 -4.529 1.00 0.00 O ATOM 551 CB ASP A 535 7.409 -3.769 -6.035 1.00 0.00 C ATOM 552 CG ASP A 535 7.900 -3.512 -7.444 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.582 -2.494 -7.672 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.605 -4.335 -8.337 1.00 0.00 O ATOM 0 H ASP A 535 7.397 -5.141 -3.866 1.00 0.00 H new ATOM 0 HA ASP A 535 9.487 -3.934 -5.528 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.876 -4.719 -6.009 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.694 -2.995 -5.758 1.00 0.00 H new ATOM 559 N HIS A 536 7.672 -2.446 -3.258 1.00 0.00 N ATOM 560 CA HIS A 536 7.421 -1.238 -2.512 1.00 0.00 C ATOM 561 C HIS A 536 8.637 -0.818 -1.701 1.00 0.00 C ATOM 562 O HIS A 536 8.872 0.357 -1.532 1.00 0.00 O ATOM 563 CB HIS A 536 6.221 -1.449 -1.589 1.00 0.00 C ATOM 564 CG HIS A 536 5.660 -0.192 -1.012 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.084 0.802 -1.771 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.557 0.209 0.281 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.655 1.755 -0.936 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.913 1.436 0.313 1.00 0.00 N ATOM 0 H HIS A 536 7.127 -3.250 -2.945 1.00 0.00 H new ATOM 0 HA HIS A 536 7.205 -0.438 -3.220 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.436 -1.962 -2.145 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.517 -2.109 -0.773 1.00 0.00 H new ATOM 0 HD1 HIS A 536 5.000 0.810 -2.787 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.917 -0.337 1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.163 2.665 -1.246 1.00 0.00 H new ATOM 576 N GLN A 537 9.416 -1.773 -1.215 1.00 0.00 N ATOM 577 CA GLN A 537 10.557 -1.456 -0.350 1.00 0.00 C ATOM 578 C GLN A 537 11.593 -0.576 -1.054 1.00 0.00 C ATOM 579 O GLN A 537 12.245 0.245 -0.410 1.00 0.00 O ATOM 580 CB GLN A 537 11.220 -2.732 0.173 1.00 0.00 C ATOM 581 CG GLN A 537 11.762 -3.642 -0.912 1.00 0.00 C ATOM 582 CD GLN A 537 12.311 -4.934 -0.348 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.510 -5.061 -0.101 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.428 -5.886 -0.100 1.00 0.00 N ATOM 0 H GLN A 537 9.286 -2.768 -1.399 1.00 0.00 H new ATOM 0 HA GLN A 537 10.161 -0.890 0.493 1.00 0.00 H new ATOM 0 HB2 GLN A 537 12.036 -2.456 0.841 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.495 -3.287 0.768 1.00 0.00 H new ATOM 0 HG2 GLN A 537 10.970 -3.866 -1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.548 -3.123 -1.461 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.443 -5.738 -0.321 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.731 -6.768 0.312 1.00 0.00 H new ATOM 593 N HIS A 538 11.765 -0.750 -2.362 1.00 0.00 N ATOM 594 CA HIS A 538 12.710 0.085 -3.097 1.00 0.00 C ATOM 595 C HIS A 538 12.089 1.433 -3.458 1.00 0.00 C ATOM 596 O HIS A 538 12.810 2.398 -3.717 1.00 0.00 O ATOM 597 CB HIS A 538 13.270 -0.627 -4.352 1.00 0.00 C ATOM 598 CG HIS A 538 12.346 -0.702 -5.536 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.242 0.331 -6.436 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.538 -1.711 -5.935 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.379 -0.073 -7.352 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.928 -1.306 -7.093 1.00 0.00 N ATOM 0 H HIS A 538 11.274 -1.445 -2.924 1.00 0.00 H new ATOM 0 HA HIS A 538 13.555 0.268 -2.433 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.181 -0.114 -4.660 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.554 -1.642 -4.073 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.400 -2.658 -5.435 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.076 0.518 -8.203 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.260 -1.840 -7.649 1.00 0.00 H new ATOM 610 N ILE A 539 10.760 1.509 -3.481 1.00 0.00 N ATOM 611 CA ILE A 539 10.093 2.770 -3.786 1.00 0.00 C ATOM 612 C ILE A 539 9.800 3.558 -2.500 1.00 0.00 C ATOM 613 O ILE A 539 10.018 4.769 -2.438 1.00 0.00 O ATOM 614 CB ILE A 539 8.793 2.537 -4.627 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.525 2.361 -3.777 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.969 1.336 -5.534 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.796 3.658 -3.485 1.00 0.00 C ATOM 0 H ILE A 539 10.134 0.726 -3.295 1.00 0.00 H new ATOM 0 HA ILE A 539 10.769 3.370 -4.396 1.00 0.00 H new ATOM 0 HB ILE A 539 8.648 3.443 -5.215 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.846 1.682 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.795 1.887 -2.833 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.059 1.182 -6.115 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.806 1.510 -6.210 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.168 0.450 -4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.913 3.451 -2.881 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.457 4.333 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.493 4.124 -4.423 1.00 0.00 H new ATOM 629 N CYS A 540 9.288 2.853 -1.502 1.00 0.00 N ATOM 630 CA CYS A 540 8.900 3.445 -0.233 1.00 0.00 C ATOM 631 C CYS A 540 10.047 4.253 0.368 1.00 0.00 C ATOM 632 O CYS A 540 11.133 3.730 0.634 1.00 0.00 O ATOM 633 CB CYS A 540 8.507 2.317 0.721 1.00 0.00 C ATOM 634 SG CYS A 540 7.560 2.842 2.178 1.00 0.00 S ATOM 0 H CYS A 540 9.129 1.847 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 540 8.062 4.123 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.920 1.583 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.413 1.813 1.057 1.00 0.00 H new ATOM 639 N GLY A 541 9.773 5.525 0.586 1.00 0.00 N ATOM 640 CA GLY A 541 10.783 6.429 1.089 1.00 0.00 C ATOM 641 C GLY A 541 10.779 7.753 0.362 1.00 0.00 C ATOM 642 O GLY A 541 11.305 8.747 0.866 1.00 0.00 O ATOM 0 H GLY A 541 8.861 5.952 0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.617 6.600 2.153 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.765 5.965 0.990 1.00 0.00 H new ATOM 646 N GLN A 542 10.178 7.778 -0.823 1.00 0.00 N ATOM 647 CA GLN A 542 10.099 8.998 -1.612 1.00 0.00 C ATOM 648 C GLN A 542 8.902 9.836 -1.182 1.00 0.00 C ATOM 649 O GLN A 542 7.808 9.694 -1.729 1.00 0.00 O ATOM 650 CB GLN A 542 9.991 8.664 -3.101 1.00 0.00 C ATOM 651 CG GLN A 542 11.080 7.728 -3.590 1.00 0.00 C ATOM 652 CD GLN A 542 12.477 8.246 -3.301 1.00 0.00 C ATOM 653 OE1 GLN A 542 12.719 9.454 -3.279 1.00 0.00 O ATOM 654 NE2 GLN A 542 13.406 7.332 -3.079 1.00 0.00 N ATOM 0 H GLN A 542 9.739 6.966 -1.257 1.00 0.00 H new ATOM 0 HA GLN A 542 11.009 9.573 -1.443 1.00 0.00 H new ATOM 0 HB2 GLN A 542 9.019 8.210 -3.294 1.00 0.00 H new ATOM 0 HB3 GLN A 542 10.032 9.589 -3.677 1.00 0.00 H new ATOM 0 HG2 GLN A 542 10.954 6.754 -3.117 1.00 0.00 H new ATOM 0 HG3 GLN A 542 10.968 7.578 -4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 542 13.164 6.342 -3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 542 14.365 7.617 -2.880 1.00 0.00 H new ATOM 663 N SER A 543 9.114 10.678 -0.176 1.00 0.00 N ATOM 664 CA SER A 543 8.082 11.588 0.306 1.00 0.00 C ATOM 665 C SER A 543 7.644 12.539 -0.804 1.00 0.00 C ATOM 666 O SER A 543 8.313 13.536 -1.084 1.00 0.00 O ATOM 667 CB SER A 543 8.615 12.387 1.498 1.00 0.00 C ATOM 668 OG SER A 543 9.132 11.526 2.499 1.00 0.00 O ATOM 0 H SER A 543 10.000 10.749 0.325 1.00 0.00 H new ATOM 0 HA SER A 543 7.218 11.003 0.620 1.00 0.00 H new ATOM 0 HB2 SER A 543 9.396 13.070 1.162 1.00 0.00 H new ATOM 0 HB3 SER A 543 7.816 12.998 1.917 1.00 0.00 H new ATOM 0 HG SER A 543 9.468 12.060 3.249 1.00 0.00 H new ATOM 674 N ALA A 544 6.534 12.210 -1.449 1.00 0.00 N ATOM 675 CA ALA A 544 5.999 13.027 -2.525 1.00 0.00 C ATOM 676 C ALA A 544 4.502 12.792 -2.676 1.00 0.00 C ATOM 677 O ALA A 544 4.109 11.901 -3.460 1.00 0.00 O ATOM 678 CB ALA A 544 6.725 12.728 -3.830 1.00 0.00 C ATOM 679 OXT ALA A 544 3.721 13.493 -2.002 1.00 0.00 O ATOM 0 H ALA A 544 5.984 11.376 -1.243 1.00 0.00 H new ATOM 0 HA ALA A 544 6.158 14.077 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 544 6.313 13.348 -4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 544 7.787 12.945 -3.714 1.00 0.00 H new ATOM 0 HB3 ALA A 544 6.596 11.676 -4.085 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.512 -5.779 -1.070 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.316 2.818 1.681 1.00 0.00 ZN