USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 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 Set 1.1: A 506 ASN : amide:sc= 2.22 K(o=3.5,f=-9.1!) USER MOD Set 1.2: A 531 LYS NZ :NH3+ 167:sc= 1.24 (180deg=-0.035) USER MOD Single : A 500 MET CE :methyl -159:sc= -0.154 (180deg=-0.704) USER MOD Single : A 502 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 166:sc= -0.252 (180deg=-0.647) 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 HD1:sc=-0.000936 X(o=-0.00094,f=-0.013) USER MOD Single : A 520 LYS NZ :NH3+ -157:sc= 0.072 (180deg=0.0042) USER MOD Single : A 522 ASN : amide:sc= 0.163 K(o=0.16,f=-1.1) USER MOD Single : A 523 TYR OH : rot -157:sc= 1.11 USER MOD Single : A 525 SER OG : rot 180:sc= 0.00576 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -1.3! C(o=-1.3!,f=-5.3!) USER MOD Single : A 534 LYS NZ :NH3+ 177:sc= 0.161 (180deg=0.146) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.12 F(o=-1!,f=-0.12) USER MOD Single : A 538 HIS : no HD1:sc= -3.22! C(o=-3.2!,f=-4.3!) USER MOD Single : A 542 GLN :FLIP amide:sc= 0 F(o=-0.91,f=0) USER MOD Single : A 543 SER OG : rot 100:sc= -0.0453 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -14.896 -0.514 4.494 1.00 0.00 N ATOM 2 CA GLY A 498 -13.800 -0.055 3.608 1.00 0.00 C ATOM 3 C GLY A 498 -13.817 1.447 3.437 1.00 0.00 C ATOM 4 O GLY A 498 -14.590 2.142 4.097 1.00 0.00 O ATOM 0 HA2 GLY A 498 -12.841 -0.364 4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -13.894 -0.534 2.633 1.00 0.00 H new ATOM 10 N ALA A 499 -12.964 1.952 2.564 1.00 0.00 N ATOM 11 CA ALA A 499 -12.945 3.368 2.254 1.00 0.00 C ATOM 12 C ALA A 499 -12.980 3.566 0.753 1.00 0.00 C ATOM 13 O ALA A 499 -12.065 3.152 0.049 1.00 0.00 O ATOM 14 CB ALA A 499 -11.712 4.030 2.841 1.00 0.00 C ATOM 0 H ALA A 499 -12.273 1.399 2.056 1.00 0.00 H new ATOM 0 HA ALA A 499 -13.826 3.833 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -11.718 5.092 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -11.714 3.907 3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -10.817 3.567 2.425 1.00 0.00 H new ATOM 20 N MET A 500 -14.034 4.199 0.264 1.00 0.00 N ATOM 21 CA MET A 500 -14.196 4.415 -1.166 1.00 0.00 C ATOM 22 C MET A 500 -13.184 5.438 -1.673 1.00 0.00 C ATOM 23 O MET A 500 -12.906 5.524 -2.871 1.00 0.00 O ATOM 24 CB MET A 500 -15.623 4.881 -1.472 1.00 0.00 C ATOM 25 CG MET A 500 -15.902 5.104 -2.952 1.00 0.00 C ATOM 26 SD MET A 500 -17.591 5.650 -3.277 1.00 0.00 S ATOM 27 CE MET A 500 -18.525 4.250 -2.661 1.00 0.00 C ATOM 0 H MET A 500 -14.791 4.573 0.836 1.00 0.00 H new ATOM 0 HA MET A 500 -14.017 3.471 -1.681 1.00 0.00 H new ATOM 0 HB2 MET A 500 -16.325 4.141 -1.089 1.00 0.00 H new ATOM 0 HB3 MET A 500 -15.813 5.810 -0.934 1.00 0.00 H new ATOM 0 HG2 MET A 500 -15.205 5.847 -3.339 1.00 0.00 H new ATOM 0 HG3 MET A 500 -15.715 4.178 -3.495 1.00 0.00 H new ATOM 0 HE1 MET A 500 -19.519 4.250 -3.109 1.00 0.00 H new ATOM 0 HE2 MET A 500 -18.010 3.326 -2.922 1.00 0.00 H new ATOM 0 HE3 MET A 500 -18.616 4.322 -1.577 1.00 0.00 H new ATOM 37 N GLU A 501 -12.624 6.200 -0.744 1.00 0.00 N ATOM 38 CA GLU A 501 -11.656 7.231 -1.078 1.00 0.00 C ATOM 39 C GLU A 501 -10.365 6.618 -1.611 1.00 0.00 C ATOM 40 O GLU A 501 -9.607 7.277 -2.323 1.00 0.00 O ATOM 41 CB GLU A 501 -11.336 8.102 0.144 1.00 0.00 C ATOM 42 CG GLU A 501 -12.528 8.860 0.712 1.00 0.00 C ATOM 43 CD GLU A 501 -13.492 7.965 1.463 1.00 0.00 C ATOM 44 OE1 GLU A 501 -13.176 7.577 2.604 1.00 0.00 O ATOM 45 OE2 GLU A 501 -14.562 7.635 0.910 1.00 0.00 O ATOM 0 H GLU A 501 -12.826 6.121 0.253 1.00 0.00 H new ATOM 0 HA GLU A 501 -12.101 7.854 -1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -10.919 7.468 0.926 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -10.563 8.820 -0.130 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -12.169 9.642 1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -13.058 9.355 -0.101 1.00 0.00 H new ATOM 52 N GLN A 502 -10.119 5.358 -1.273 1.00 0.00 N ATOM 53 CA GLN A 502 -8.893 4.695 -1.684 1.00 0.00 C ATOM 54 C GLN A 502 -9.177 3.296 -2.216 1.00 0.00 C ATOM 55 O GLN A 502 -10.211 2.705 -1.921 1.00 0.00 O ATOM 56 CB GLN A 502 -7.903 4.628 -0.520 1.00 0.00 C ATOM 57 CG GLN A 502 -8.495 4.045 0.752 1.00 0.00 C ATOM 58 CD GLN A 502 -7.497 3.999 1.890 1.00 0.00 C ATOM 59 OE1 GLN A 502 -6.824 2.993 2.108 1.00 0.00 O ATOM 60 NE2 GLN A 502 -7.378 5.104 2.602 1.00 0.00 N ATOM 0 H GLN A 502 -10.750 4.780 -0.718 1.00 0.00 H new ATOM 0 HA GLN A 502 -8.449 5.281 -2.489 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.044 4.027 -0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -7.533 5.632 -0.311 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.357 4.640 1.053 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.858 3.037 0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -7.957 5.915 2.385 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -6.707 5.147 3.369 1.00 0.00 H new ATOM 69 N SER A 503 -8.276 2.787 -3.033 1.00 0.00 N ATOM 70 CA SER A 503 -8.382 1.427 -3.527 1.00 0.00 C ATOM 71 C SER A 503 -7.063 0.691 -3.337 1.00 0.00 C ATOM 72 O SER A 503 -5.996 1.252 -3.576 1.00 0.00 O ATOM 73 CB SER A 503 -8.797 1.436 -4.997 1.00 0.00 C ATOM 74 OG SER A 503 -10.085 2.013 -5.145 1.00 0.00 O ATOM 0 H SER A 503 -7.459 3.296 -3.370 1.00 0.00 H new ATOM 0 HA SER A 503 -9.147 0.900 -2.957 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.070 1.999 -5.583 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.801 0.418 -5.386 1.00 0.00 H new ATOM 0 HG SER A 503 -10.336 2.013 -6.092 1.00 0.00 H new ATOM 80 N CYS A 504 -7.141 -0.558 -2.900 1.00 0.00 N ATOM 81 CA CYS A 504 -5.953 -1.362 -2.687 1.00 0.00 C ATOM 82 C CYS A 504 -5.208 -1.502 -4.000 1.00 0.00 C ATOM 83 O CYS A 504 -5.774 -1.946 -5.000 1.00 0.00 O ATOM 84 CB CYS A 504 -6.323 -2.748 -2.154 1.00 0.00 C ATOM 85 SG CYS A 504 -4.890 -3.807 -1.743 1.00 0.00 S ATOM 0 H CYS A 504 -8.017 -1.034 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.320 -0.869 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.938 -2.629 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.935 -3.258 -2.898 1.00 0.00 H new ATOM 90 N VAL A 505 -3.946 -1.114 -3.988 1.00 0.00 N ATOM 91 CA VAL A 505 -3.114 -1.184 -5.172 1.00 0.00 C ATOM 92 C VAL A 505 -2.916 -2.639 -5.609 1.00 0.00 C ATOM 93 O VAL A 505 -2.536 -2.915 -6.749 1.00 0.00 O ATOM 94 CB VAL A 505 -1.751 -0.497 -4.918 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.886 -1.313 -3.972 1.00 0.00 C ATOM 96 CG2 VAL A 505 -1.027 -0.220 -6.223 1.00 0.00 C ATOM 0 H VAL A 505 -3.473 -0.744 -3.163 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.619 -0.654 -5.979 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.949 0.461 -4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.064 -0.802 -3.815 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.399 -1.427 -3.017 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.702 -2.296 -4.404 1.00 0.00 H new ATOM 0 HG21 VAL A 505 -0.072 0.263 -6.014 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.851 -1.159 -6.748 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.637 0.435 -6.845 1.00 0.00 H new ATOM 106 N ASN A 506 -3.211 -3.570 -4.704 1.00 0.00 N ATOM 107 CA ASN A 506 -3.071 -4.985 -5.001 1.00 0.00 C ATOM 108 C ASN A 506 -4.412 -5.584 -5.412 1.00 0.00 C ATOM 109 O ASN A 506 -4.459 -6.492 -6.240 1.00 0.00 O ATOM 110 CB ASN A 506 -2.503 -5.738 -3.793 1.00 0.00 C ATOM 111 CG ASN A 506 -2.331 -7.225 -4.059 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.304 -7.659 -4.574 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.326 -8.018 -3.694 1.00 0.00 N ATOM 0 H ASN A 506 -3.547 -3.366 -3.763 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.375 -5.089 -5.833 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.539 -5.307 -3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.166 -5.600 -2.939 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.254 -9.025 -3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.164 -7.622 -3.269 1.00 0.00 H new ATOM 120 N CYS A 507 -5.500 -5.062 -4.852 1.00 0.00 N ATOM 121 CA CYS A 507 -6.820 -5.621 -5.112 1.00 0.00 C ATOM 122 C CYS A 507 -7.774 -4.574 -5.694 1.00 0.00 C ATOM 123 O CYS A 507 -7.945 -4.494 -6.911 1.00 0.00 O ATOM 124 CB CYS A 507 -7.399 -6.208 -3.828 1.00 0.00 C ATOM 125 SG CYS A 507 -6.190 -7.140 -2.833 1.00 0.00 S ATOM 0 H CYS A 507 -5.493 -4.260 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.708 -6.412 -5.853 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.807 -5.399 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.230 -6.866 -4.083 1.00 0.00 H new ATOM 130 N GLY A 508 -8.391 -3.769 -4.832 1.00 0.00 N ATOM 131 CA GLY A 508 -9.347 -2.786 -5.308 1.00 0.00 C ATOM 132 C GLY A 508 -9.967 -1.953 -4.199 1.00 0.00 C ATOM 133 O GLY A 508 -9.396 -1.821 -3.121 1.00 0.00 O ATOM 0 H GLY A 508 -8.247 -3.780 -3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.851 -2.122 -6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.140 -3.297 -5.853 1.00 0.00 H new ATOM 137 N ARG A 509 -11.154 -1.411 -4.479 1.00 0.00 N ATOM 138 CA ARG A 509 -11.891 -0.493 -3.583 1.00 0.00 C ATOM 139 C ARG A 509 -12.092 -1.001 -2.147 1.00 0.00 C ATOM 140 O ARG A 509 -12.574 -0.258 -1.294 1.00 0.00 O ATOM 141 CB ARG A 509 -13.257 -0.183 -4.204 1.00 0.00 C ATOM 142 CG ARG A 509 -13.995 -1.425 -4.684 1.00 0.00 C ATOM 143 CD ARG A 509 -15.305 -1.080 -5.372 1.00 0.00 C ATOM 144 NE ARG A 509 -15.805 -2.200 -6.169 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.051 -2.308 -6.622 1.00 0.00 C ATOM 146 NH1 ARG A 509 -17.970 -1.404 -6.300 1.00 0.00 N ATOM 147 NH2 ARG A 509 -17.377 -3.340 -7.387 1.00 0.00 N ATOM 0 H ARG A 509 -11.648 -1.597 -5.352 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.268 0.397 -3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.873 0.336 -3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.121 0.498 -5.044 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.359 -1.980 -5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.193 -2.079 -3.835 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -16.048 -0.805 -4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.162 -0.211 -6.014 1.00 0.00 H new ATOM 0 HE ARG A 509 -15.152 -2.951 -6.393 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.723 -0.617 -5.700 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -18.922 -1.497 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -16.675 -4.042 -7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -18.330 -3.433 -7.740 1.00 0.00 H new ATOM 161 N GLU A 510 -11.750 -2.249 -1.880 1.00 0.00 N ATOM 162 CA GLU A 510 -11.856 -2.799 -0.531 1.00 0.00 C ATOM 163 C GLU A 510 -10.832 -2.162 0.420 1.00 0.00 C ATOM 164 O GLU A 510 -10.788 -2.489 1.606 1.00 0.00 O ATOM 165 CB GLU A 510 -11.691 -4.317 -0.568 1.00 0.00 C ATOM 166 CG GLU A 510 -12.081 -5.016 0.726 1.00 0.00 C ATOM 167 CD GLU A 510 -13.525 -4.779 1.108 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.411 -5.459 0.547 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.791 -3.930 1.982 1.00 0.00 O ATOM 0 H GLU A 510 -11.396 -2.905 -2.577 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.848 -2.562 -0.146 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.296 -4.718 -1.381 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.652 -4.553 -0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.909 -6.087 0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.435 -4.667 1.531 1.00 0.00 H new ATOM 176 N ALA A 511 -9.999 -1.270 -0.119 1.00 0.00 N ATOM 177 CA ALA A 511 -8.963 -0.591 0.659 1.00 0.00 C ATOM 178 C ALA A 511 -9.491 -0.020 1.970 1.00 0.00 C ATOM 179 O ALA A 511 -10.644 0.414 2.066 1.00 0.00 O ATOM 180 CB ALA A 511 -8.325 0.519 -0.154 1.00 0.00 C ATOM 0 H ALA A 511 -10.023 -0.999 -1.102 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.217 -1.347 0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.557 1.012 0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.873 0.098 -1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -9.086 1.246 -0.438 1.00 0.00 H new ATOM 186 N MET A 512 -8.621 0.001 2.966 1.00 0.00 N ATOM 187 CA MET A 512 -8.991 0.433 4.308 1.00 0.00 C ATOM 188 C MET A 512 -7.757 0.757 5.155 1.00 0.00 C ATOM 189 O MET A 512 -7.841 1.530 6.111 1.00 0.00 O ATOM 190 CB MET A 512 -9.830 -0.647 5.004 1.00 0.00 C ATOM 191 CG MET A 512 -9.115 -1.982 5.159 1.00 0.00 C ATOM 192 SD MET A 512 -10.114 -3.221 6.007 1.00 0.00 S ATOM 193 CE MET A 512 -11.481 -3.389 4.861 1.00 0.00 C ATOM 0 H MET A 512 -7.645 -0.278 2.871 1.00 0.00 H new ATOM 0 HA MET A 512 -9.583 1.343 4.209 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.122 -0.286 5.990 1.00 0.00 H new ATOM 0 HB3 MET A 512 -10.748 -0.802 4.436 1.00 0.00 H new ATOM 0 HG2 MET A 512 -8.840 -2.357 4.173 1.00 0.00 H new ATOM 0 HG3 MET A 512 -8.188 -1.830 5.712 1.00 0.00 H new ATOM 0 HE1 MET A 512 -12.054 -4.283 5.107 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.126 -2.513 4.933 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.096 -3.473 3.845 1.00 0.00 H new ATOM 203 N SER A 513 -6.616 0.167 4.814 1.00 0.00 N ATOM 204 CA SER A 513 -5.401 0.374 5.585 1.00 0.00 C ATOM 205 C SER A 513 -4.285 0.901 4.688 1.00 0.00 C ATOM 206 O SER A 513 -4.251 0.621 3.490 1.00 0.00 O ATOM 207 CB SER A 513 -4.985 -0.923 6.278 1.00 0.00 C ATOM 208 OG SER A 513 -6.042 -1.423 7.079 1.00 0.00 O ATOM 0 H SER A 513 -6.510 -0.455 4.012 1.00 0.00 H new ATOM 0 HA SER A 513 -5.595 1.121 6.354 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.704 -1.666 5.532 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.106 -0.745 6.897 1.00 0.00 H new ATOM 0 HG SER A 513 -5.758 -2.254 7.513 1.00 0.00 H new ATOM 214 N GLU A 514 -3.381 1.664 5.273 1.00 0.00 N ATOM 215 CA GLU A 514 -2.289 2.261 4.527 1.00 0.00 C ATOM 216 C GLU A 514 -0.956 1.649 4.932 1.00 0.00 C ATOM 217 O GLU A 514 -0.848 0.991 5.968 1.00 0.00 O ATOM 218 CB GLU A 514 -2.263 3.776 4.749 1.00 0.00 C ATOM 219 CG GLU A 514 -2.240 4.196 6.204 1.00 0.00 C ATOM 220 CD GLU A 514 -2.140 5.697 6.364 1.00 0.00 C ATOM 221 OE1 GLU A 514 -3.047 6.412 5.885 1.00 0.00 O ATOM 222 OE2 GLU A 514 -1.155 6.170 6.965 1.00 0.00 O ATOM 0 H GLU A 514 -3.382 1.886 6.269 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.450 2.060 3.468 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.386 4.189 4.251 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.138 4.216 4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.144 3.839 6.698 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.395 3.722 6.704 1.00 0.00 H new ATOM 229 N CYS A 515 0.046 1.861 4.102 1.00 0.00 N ATOM 230 CA CYS A 515 1.396 1.418 4.392 1.00 0.00 C ATOM 231 C CYS A 515 2.064 2.378 5.350 1.00 0.00 C ATOM 232 O CYS A 515 2.106 3.577 5.112 1.00 0.00 O ATOM 233 CB CYS A 515 2.218 1.311 3.104 1.00 0.00 C ATOM 234 SG CYS A 515 4.026 1.325 3.363 1.00 0.00 S ATOM 0 H CYS A 515 -0.052 2.344 3.209 1.00 0.00 H new ATOM 0 HA CYS A 515 1.342 0.432 4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 515 1.944 0.391 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.950 2.138 2.446 1.00 0.00 H new ATOM 239 N THR A 516 2.552 1.846 6.463 1.00 0.00 N ATOM 240 CA THR A 516 3.361 2.615 7.379 1.00 0.00 C ATOM 241 C THR A 516 4.771 2.740 6.812 1.00 0.00 C ATOM 242 O THR A 516 5.440 1.734 6.555 1.00 0.00 O ATOM 243 CB THR A 516 3.405 1.949 8.764 1.00 0.00 C ATOM 244 OG1 THR A 516 2.075 1.607 9.176 1.00 0.00 O ATOM 245 CG2 THR A 516 4.031 2.878 9.790 1.00 0.00 C ATOM 0 H THR A 516 2.396 0.879 6.748 1.00 0.00 H new ATOM 0 HA THR A 516 2.921 3.605 7.497 1.00 0.00 H new ATOM 0 HB THR A 516 4.014 1.047 8.695 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.105 1.181 10.058 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.051 2.386 10.762 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.049 3.123 9.486 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.443 3.793 9.859 1.00 0.00 H new ATOM 253 N GLY A 517 5.214 3.966 6.628 1.00 0.00 N ATOM 254 CA GLY A 517 6.457 4.210 5.934 1.00 0.00 C ATOM 255 C GLY A 517 6.281 5.265 4.875 1.00 0.00 C ATOM 256 O GLY A 517 7.175 6.078 4.640 1.00 0.00 O ATOM 0 H GLY A 517 4.732 4.806 6.949 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.220 4.527 6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.811 3.286 5.477 1.00 0.00 H new ATOM 260 N CYS A 518 5.118 5.257 4.242 1.00 0.00 N ATOM 261 CA CYS A 518 4.775 6.281 3.281 1.00 0.00 C ATOM 262 C CYS A 518 3.293 6.602 3.399 1.00 0.00 C ATOM 263 O CYS A 518 2.524 5.817 3.939 1.00 0.00 O ATOM 264 CB CYS A 518 5.100 5.822 1.861 1.00 0.00 C ATOM 265 SG CYS A 518 4.026 4.471 1.271 1.00 0.00 S ATOM 0 H CYS A 518 4.397 4.549 4.381 1.00 0.00 H new ATOM 0 HA CYS A 518 5.362 7.175 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.009 6.671 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.139 5.493 1.822 1.00 0.00 H new ATOM 270 N HIS A 519 2.892 7.758 2.926 1.00 0.00 N ATOM 271 CA HIS A 519 1.478 8.094 2.901 1.00 0.00 C ATOM 272 C HIS A 519 1.019 8.360 1.480 1.00 0.00 C ATOM 273 O HIS A 519 0.147 9.198 1.250 1.00 0.00 O ATOM 274 CB HIS A 519 1.186 9.308 3.790 1.00 0.00 C ATOM 275 CG HIS A 519 1.336 9.026 5.250 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.282 9.040 6.136 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.434 8.725 5.978 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.725 8.759 7.346 1.00 0.00 C ATOM 279 NE2 HIS A 519 2.029 8.564 7.279 1.00 0.00 N ATOM 0 H HIS A 519 3.512 8.478 2.556 1.00 0.00 H new ATOM 0 HA HIS A 519 0.923 7.242 3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.858 10.121 3.514 1.00 0.00 H new ATOM 0 HB3 HIS A 519 0.171 9.654 3.597 1.00 0.00 H new ATOM 0 HD2 HIS A 519 3.443 8.629 5.605 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.123 8.699 8.240 1.00 0.00 H new ATOM 0 HE2 HIS A 519 2.636 8.332 8.065 1.00 0.00 H new ATOM 288 N LYS A 520 1.606 7.658 0.514 1.00 0.00 N ATOM 289 CA LYS A 520 1.256 7.883 -0.876 1.00 0.00 C ATOM 290 C LYS A 520 0.413 6.742 -1.459 1.00 0.00 C ATOM 291 O LYS A 520 -0.371 6.966 -2.382 1.00 0.00 O ATOM 292 CB LYS A 520 2.524 8.094 -1.716 1.00 0.00 C ATOM 293 CG LYS A 520 3.374 6.845 -1.900 1.00 0.00 C ATOM 294 CD LYS A 520 4.666 7.154 -2.641 1.00 0.00 C ATOM 295 CE LYS A 520 4.401 7.888 -3.948 1.00 0.00 C ATOM 296 NZ LYS A 520 5.649 8.432 -4.542 1.00 0.00 N ATOM 0 H LYS A 520 2.314 6.941 0.669 1.00 0.00 H new ATOM 0 HA LYS A 520 0.644 8.784 -0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.236 8.470 -2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.132 8.866 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.606 6.415 -0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.807 6.096 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.313 7.760 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 520 5.199 6.226 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 520 3.928 7.208 -4.657 1.00 0.00 H new ATOM 0 HE3 LYS A 520 3.699 8.702 -3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 5.416 9.222 -5.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 6.275 8.771 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 6.131 7.685 -5.081 1.00 0.00 H new ATOM 310 N VAL A 521 0.534 5.519 -0.931 1.00 0.00 N ATOM 311 CA VAL A 521 -0.188 4.379 -1.497 1.00 0.00 C ATOM 312 C VAL A 521 -1.140 3.777 -0.472 1.00 0.00 C ATOM 313 O VAL A 521 -0.957 3.944 0.737 1.00 0.00 O ATOM 314 CB VAL A 521 0.758 3.263 -1.998 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.606 3.739 -3.172 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.635 2.759 -0.860 1.00 0.00 C ATOM 0 H VAL A 521 1.117 5.297 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.744 4.770 -2.349 1.00 0.00 H new ATOM 0 HB VAL A 521 0.145 2.435 -2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 521 2.260 2.931 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.955 4.036 -3.994 1.00 0.00 H new ATOM 0 HG13 VAL A 521 2.210 4.591 -2.862 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.295 1.974 -1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.233 3.582 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 521 1.005 2.359 -0.065 1.00 0.00 H new ATOM 326 N ASN A 522 -2.150 3.077 -0.966 1.00 0.00 N ATOM 327 CA ASN A 522 -3.186 2.513 -0.109 1.00 0.00 C ATOM 328 C ASN A 522 -3.433 1.040 -0.419 1.00 0.00 C ATOM 329 O ASN A 522 -3.351 0.604 -1.570 1.00 0.00 O ATOM 330 CB ASN A 522 -4.492 3.301 -0.241 1.00 0.00 C ATOM 331 CG ASN A 522 -4.563 4.109 -1.522 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.249 5.299 -1.541 1.00 0.00 O ATOM 333 ND2 ASN A 522 -4.953 3.466 -2.607 1.00 0.00 N ATOM 0 H ASN A 522 -2.276 2.885 -1.960 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.830 2.588 0.918 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.334 2.609 -0.206 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.595 3.971 0.612 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.002 3.956 -3.500 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.205 2.479 -2.552 1.00 0.00 H new ATOM 340 N TYR A 523 -3.736 0.285 0.631 1.00 0.00 N ATOM 341 CA TYR A 523 -3.964 -1.151 0.526 1.00 0.00 C ATOM 342 C TYR A 523 -5.304 -1.507 1.160 1.00 0.00 C ATOM 343 O TYR A 523 -6.021 -0.630 1.646 1.00 0.00 O ATOM 344 CB TYR A 523 -2.845 -1.928 1.236 1.00 0.00 C ATOM 345 CG TYR A 523 -1.456 -1.719 0.664 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.642 -0.686 1.118 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.955 -2.564 -0.317 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.630 -0.503 0.606 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.317 -2.389 -0.829 1.00 0.00 C ATOM 350 CZ TYR A 523 1.104 -1.357 -0.367 1.00 0.00 C ATOM 351 OH TYR A 523 2.372 -1.180 -0.870 1.00 0.00 O ATOM 0 H TYR A 523 -3.830 0.651 1.578 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.971 -1.424 -0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.835 -1.641 2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.081 -2.991 1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.009 -0.017 1.882 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.569 -3.372 -0.686 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.249 0.305 0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.692 -3.059 -1.588 1.00 0.00 H new ATOM 0 HH TYR A 523 2.430 -1.584 -1.761 1.00 0.00 H new ATOM 361 N CYS A 524 -5.627 -2.795 1.198 1.00 0.00 N ATOM 362 CA CYS A 524 -6.908 -3.233 1.743 1.00 0.00 C ATOM 363 C CYS A 524 -6.675 -4.195 2.898 1.00 0.00 C ATOM 364 O CYS A 524 -7.611 -4.617 3.578 1.00 0.00 O ATOM 365 CB CYS A 524 -7.781 -3.888 0.661 1.00 0.00 C ATOM 366 SG CYS A 524 -7.433 -5.648 0.324 1.00 0.00 S ATOM 0 H CYS A 524 -5.027 -3.548 0.862 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.443 -2.357 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.826 -3.793 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.660 -3.328 -0.266 1.00 0.00 H new ATOM 371 N SER A 525 -5.412 -4.522 3.126 1.00 0.00 N ATOM 372 CA SER A 525 -5.032 -5.453 4.165 1.00 0.00 C ATOM 373 C SER A 525 -3.534 -5.332 4.418 1.00 0.00 C ATOM 374 O SER A 525 -2.798 -4.817 3.573 1.00 0.00 O ATOM 375 CB SER A 525 -5.379 -6.887 3.748 1.00 0.00 C ATOM 376 OG SER A 525 -4.996 -7.821 4.745 1.00 0.00 O ATOM 0 H SER A 525 -4.626 -4.147 2.594 1.00 0.00 H new ATOM 0 HA SER A 525 -5.579 -5.218 5.078 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.451 -6.966 3.566 1.00 0.00 H new ATOM 0 HB3 SER A 525 -4.878 -7.127 2.810 1.00 0.00 H new ATOM 0 HG SER A 525 -5.231 -8.726 4.453 1.00 0.00 H new ATOM 382 N THR A 526 -3.090 -5.799 5.573 1.00 0.00 N ATOM 383 CA THR A 526 -1.675 -5.820 5.889 1.00 0.00 C ATOM 384 C THR A 526 -0.960 -6.850 5.017 1.00 0.00 C ATOM 385 O THR A 526 0.236 -6.730 4.742 1.00 0.00 O ATOM 386 CB THR A 526 -1.455 -6.149 7.377 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.248 -5.266 8.179 1.00 0.00 O ATOM 388 CG2 THR A 526 0.012 -6.010 7.765 1.00 0.00 C ATOM 0 H THR A 526 -3.692 -6.169 6.308 1.00 0.00 H new ATOM 0 HA THR A 526 -1.262 -4.831 5.688 1.00 0.00 H new ATOM 0 HB THR A 526 -1.754 -7.183 7.547 1.00 0.00 H new ATOM 0 HG1 THR A 526 -2.112 -5.474 9.127 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.133 -6.249 8.822 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.613 -6.695 7.167 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.341 -4.986 7.585 1.00 0.00 H new ATOM 396 N PHE A 527 -1.708 -7.860 4.569 1.00 0.00 N ATOM 397 CA PHE A 527 -1.157 -8.881 3.689 1.00 0.00 C ATOM 398 C PHE A 527 -0.684 -8.262 2.377 1.00 0.00 C ATOM 399 O PHE A 527 0.445 -8.496 1.949 1.00 0.00 O ATOM 400 CB PHE A 527 -2.193 -9.975 3.408 1.00 0.00 C ATOM 401 CG PHE A 527 -1.719 -10.991 2.406 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.031 -12.121 2.812 1.00 0.00 C ATOM 403 CD2 PHE A 527 -1.950 -10.800 1.051 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.579 -13.043 1.887 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.503 -11.715 0.124 1.00 0.00 C ATOM 406 CZ PHE A 527 -0.816 -12.840 0.539 1.00 0.00 C ATOM 0 H PHE A 527 -2.693 -7.989 4.802 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.302 -9.332 4.193 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.440 -10.481 4.341 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.110 -9.513 3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.845 -12.284 3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -2.487 -9.923 0.720 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.042 -13.920 2.216 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -1.689 -11.553 -0.927 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.465 -13.559 -0.187 1.00 0.00 H new ATOM 416 N CYS A 528 -1.542 -7.455 1.754 1.00 0.00 N ATOM 417 CA CYS A 528 -1.211 -6.822 0.484 1.00 0.00 C ATOM 418 C CYS A 528 -0.008 -5.906 0.661 1.00 0.00 C ATOM 419 O CYS A 528 0.839 -5.795 -0.221 1.00 0.00 O ATOM 420 CB CYS A 528 -2.413 -6.041 -0.037 1.00 0.00 C ATOM 421 SG CYS A 528 -3.978 -6.951 0.122 1.00 0.00 S ATOM 0 H CYS A 528 -2.470 -7.226 2.110 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.957 -7.590 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.490 -5.099 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.250 -5.791 -1.085 1.00 0.00 H new ATOM 426 N GLN A 529 0.058 -5.270 1.827 1.00 0.00 N ATOM 427 CA GLN A 529 1.166 -4.396 2.175 1.00 0.00 C ATOM 428 C GLN A 529 2.483 -5.170 2.145 1.00 0.00 C ATOM 429 O GLN A 529 3.470 -4.730 1.556 1.00 0.00 O ATOM 430 CB GLN A 529 0.933 -3.808 3.575 1.00 0.00 C ATOM 431 CG GLN A 529 2.212 -3.537 4.365 1.00 0.00 C ATOM 432 CD GLN A 529 2.658 -2.093 4.306 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.293 -1.294 5.166 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.450 -1.750 3.304 1.00 0.00 N ATOM 0 H GLN A 529 -0.654 -5.348 2.553 1.00 0.00 H new ATOM 0 HA GLN A 529 1.224 -3.587 1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.377 -2.876 3.477 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.307 -4.494 4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.054 -3.819 5.406 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.010 -4.172 3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.728 -2.446 2.612 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.783 -0.789 3.223 1.00 0.00 H new ATOM 443 N ARG A 530 2.477 -6.326 2.798 1.00 0.00 N ATOM 444 CA ARG A 530 3.664 -7.162 2.899 1.00 0.00 C ATOM 445 C ARG A 530 3.967 -7.835 1.559 1.00 0.00 C ATOM 446 O ARG A 530 5.123 -8.090 1.225 1.00 0.00 O ATOM 447 CB ARG A 530 3.467 -8.180 4.029 1.00 0.00 C ATOM 448 CG ARG A 530 4.604 -9.169 4.223 1.00 0.00 C ATOM 449 CD ARG A 530 4.367 -10.001 5.474 1.00 0.00 C ATOM 450 NE ARG A 530 5.303 -11.116 5.609 1.00 0.00 N ATOM 451 CZ ARG A 530 5.864 -11.478 6.765 1.00 0.00 C ATOM 452 NH1 ARG A 530 5.710 -10.727 7.848 1.00 0.00 N ATOM 453 NH2 ARG A 530 6.597 -12.580 6.833 1.00 0.00 N ATOM 0 H ARG A 530 1.656 -6.707 3.268 1.00 0.00 H new ATOM 0 HA ARG A 530 4.531 -6.547 3.141 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.318 -7.637 4.962 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.551 -8.739 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.681 -9.821 3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.550 -8.635 4.306 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.448 -9.359 6.351 1.00 0.00 H new ATOM 0 HD3 ARG A 530 3.349 -10.390 5.457 1.00 0.00 H new ATOM 0 HE ARG A 530 5.541 -11.648 4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 530 5.161 -9.869 7.800 1.00 0.00 H new ATOM 0 HH12 ARG A 530 6.141 -11.008 8.729 1.00 0.00 H new ATOM 0 HH21 ARG A 530 6.734 -13.154 6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 530 7.025 -12.854 7.717 1.00 0.00 H new ATOM 467 N LYS A 531 2.918 -8.108 0.793 1.00 0.00 N ATOM 468 CA LYS A 531 3.061 -8.722 -0.523 1.00 0.00 C ATOM 469 C LYS A 531 3.692 -7.741 -1.511 1.00 0.00 C ATOM 470 O LYS A 531 4.608 -8.094 -2.259 1.00 0.00 O ATOM 471 CB LYS A 531 1.676 -9.191 -1.015 1.00 0.00 C ATOM 472 CG LYS A 531 1.645 -9.801 -2.418 1.00 0.00 C ATOM 473 CD LYS A 531 1.647 -8.735 -3.506 1.00 0.00 C ATOM 474 CE LYS A 531 1.538 -9.338 -4.894 1.00 0.00 C ATOM 475 NZ LYS A 531 0.184 -9.883 -5.158 1.00 0.00 N ATOM 0 H LYS A 531 1.954 -7.913 1.062 1.00 0.00 H new ATOM 0 HA LYS A 531 3.724 -9.584 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.290 -9.927 -0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.995 -8.340 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.509 -10.453 -2.548 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.756 -10.424 -2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.816 -8.049 -3.343 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.563 -8.148 -3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.775 -8.578 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 531 2.276 -10.132 -5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 0.082 -10.083 -6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.052 -10.762 -4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -0.533 -9.187 -4.868 1.00 0.00 H new ATOM 489 N ASP A 532 3.222 -6.502 -1.487 1.00 0.00 N ATOM 490 CA ASP A 532 3.691 -5.466 -2.404 1.00 0.00 C ATOM 491 C ASP A 532 5.080 -4.971 -2.007 1.00 0.00 C ATOM 492 O ASP A 532 5.758 -4.295 -2.778 1.00 0.00 O ATOM 493 CB ASP A 532 2.697 -4.306 -2.384 1.00 0.00 C ATOM 494 CG ASP A 532 2.858 -3.369 -3.561 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.714 -3.833 -4.715 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.095 -2.164 -3.345 1.00 0.00 O ATOM 0 H ASP A 532 2.506 -6.184 -0.834 1.00 0.00 H new ATOM 0 HA ASP A 532 3.760 -5.883 -3.409 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.682 -4.704 -2.380 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.822 -3.743 -1.459 1.00 0.00 H new ATOM 501 N TRP A 533 5.508 -5.380 -0.819 1.00 0.00 N ATOM 502 CA TRP A 533 6.746 -4.889 -0.217 1.00 0.00 C ATOM 503 C TRP A 533 7.972 -5.176 -1.084 1.00 0.00 C ATOM 504 O TRP A 533 8.966 -4.469 -1.012 1.00 0.00 O ATOM 505 CB TRP A 533 6.939 -5.490 1.175 1.00 0.00 C ATOM 506 CG TRP A 533 8.077 -4.865 1.920 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.248 -5.461 2.285 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.158 -3.506 2.368 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.052 -4.559 2.936 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.404 -3.352 2.999 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.296 -2.405 2.297 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.814 -2.143 3.553 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.704 -1.205 2.848 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.954 -1.082 3.469 1.00 0.00 C ATOM 0 H TRP A 533 5.009 -6.060 -0.245 1.00 0.00 H new ATOM 0 HA TRP A 533 6.650 -3.806 -0.136 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.022 -5.366 1.750 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.115 -6.562 1.083 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.505 -6.492 2.090 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.980 -4.754 3.312 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.331 -2.492 1.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.777 -2.046 4.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.049 -0.348 2.799 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.245 -0.131 3.890 1.00 0.00 H new ATOM 525 N LYS A 534 7.893 -6.197 -1.916 1.00 0.00 N ATOM 526 CA LYS A 534 9.038 -6.606 -2.732 1.00 0.00 C ATOM 527 C LYS A 534 9.389 -5.525 -3.749 1.00 0.00 C ATOM 528 O LYS A 534 10.569 -5.243 -3.959 1.00 0.00 O ATOM 529 CB LYS A 534 8.782 -7.944 -3.431 1.00 0.00 C ATOM 530 CG LYS A 534 8.189 -9.013 -2.523 1.00 0.00 C ATOM 531 CD LYS A 534 8.051 -10.346 -3.241 1.00 0.00 C ATOM 532 CE LYS A 534 7.235 -10.227 -4.522 1.00 0.00 C ATOM 533 NZ LYS A 534 5.852 -9.737 -4.270 1.00 0.00 N ATOM 0 H LYS A 534 7.054 -6.762 -2.050 1.00 0.00 H new ATOM 0 HA LYS A 534 9.888 -6.741 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 534 8.107 -7.780 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.721 -8.312 -3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 534 8.822 -9.137 -1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.211 -8.688 -2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 534 9.042 -10.734 -3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 534 7.577 -11.068 -2.576 1.00 0.00 H new ATOM 0 HE2 LYS A 534 7.739 -9.547 -5.209 1.00 0.00 H new ATOM 0 HE3 LYS A 534 7.189 -11.199 -5.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 5.353 -9.624 -5.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 5.343 -10.424 -3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 5.892 -8.820 -3.781 1.00 0.00 H new ATOM 547 N ASP A 535 8.400 -4.898 -4.356 1.00 0.00 N ATOM 548 CA ASP A 535 8.680 -3.779 -5.253 1.00 0.00 C ATOM 549 C ASP A 535 8.629 -2.483 -4.479 1.00 0.00 C ATOM 550 O ASP A 535 9.394 -1.563 -4.688 1.00 0.00 O ATOM 551 CB ASP A 535 7.654 -3.706 -6.375 1.00 0.00 C ATOM 552 CG ASP A 535 8.217 -3.086 -7.641 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.564 -1.891 -7.629 1.00 0.00 O ATOM 554 OD2 ASP A 535 8.294 -3.795 -8.669 1.00 0.00 O ATOM 0 H ASP A 535 7.413 -5.133 -4.252 1.00 0.00 H new ATOM 0 HA ASP A 535 9.670 -3.933 -5.682 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.291 -4.710 -6.597 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.796 -3.124 -6.040 1.00 0.00 H new ATOM 559 N HIS A 536 7.717 -2.441 -3.560 1.00 0.00 N ATOM 560 CA HIS A 536 7.401 -1.232 -2.862 1.00 0.00 C ATOM 561 C HIS A 536 8.544 -0.791 -1.962 1.00 0.00 C ATOM 562 O HIS A 536 8.744 0.395 -1.774 1.00 0.00 O ATOM 563 CB HIS A 536 6.119 -1.434 -2.064 1.00 0.00 C ATOM 564 CG HIS A 536 5.601 -0.200 -1.416 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.242 0.942 -2.107 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.364 0.055 -0.108 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.808 1.836 -1.212 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.860 1.334 -0.002 1.00 0.00 N ATOM 0 H HIS A 536 7.166 -3.249 -3.270 1.00 0.00 H new ATOM 0 HA HIS A 536 7.249 -0.435 -3.590 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.351 -1.832 -2.727 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.298 -2.186 -1.296 1.00 0.00 H new ATOM 0 HD1 HIS A 536 5.298 1.078 -3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.539 -0.626 0.712 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.463 2.831 -1.452 1.00 0.00 H new ATOM 576 N GLN A 537 9.302 -1.734 -1.415 1.00 0.00 N ATOM 577 CA GLN A 537 10.361 -1.384 -0.463 1.00 0.00 C ATOM 578 C GLN A 537 11.391 -0.430 -1.073 1.00 0.00 C ATOM 579 O GLN A 537 11.852 0.492 -0.401 1.00 0.00 O ATOM 580 CB GLN A 537 11.058 -2.632 0.084 1.00 0.00 C ATOM 581 CG GLN A 537 11.808 -3.432 -0.969 1.00 0.00 C ATOM 582 CD GLN A 537 12.337 -4.744 -0.432 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.516 -5.775 -0.492 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.468 -4.827 0.050 1.00 0.00 N flip ATOM 0 H GLN A 537 9.210 -2.732 -1.607 1.00 0.00 H new ATOM 0 HA GLN A 537 9.874 -0.868 0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.757 -2.333 0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.314 -3.276 0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.145 -3.629 -1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.639 -2.837 -1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.072 -4.006 0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 537 13.800 -5.717 0.421 1.00 0.00 H new ATOM 593 N HIS A 538 11.736 -0.628 -2.343 1.00 0.00 N ATOM 594 CA HIS A 538 12.714 0.241 -2.986 1.00 0.00 C ATOM 595 C HIS A 538 12.087 1.580 -3.353 1.00 0.00 C ATOM 596 O HIS A 538 12.798 2.560 -3.585 1.00 0.00 O ATOM 597 CB HIS A 538 13.360 -0.421 -4.220 1.00 0.00 C ATOM 598 CG HIS A 538 12.506 -0.475 -5.453 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.407 0.595 -6.306 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.743 -1.484 -5.923 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.584 0.214 -7.269 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.155 -1.043 -7.082 1.00 0.00 N ATOM 0 H HIS A 538 11.361 -1.368 -2.936 1.00 0.00 H new ATOM 0 HA HIS A 538 13.512 0.417 -2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.277 0.117 -4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.647 -1.438 -3.955 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.618 -2.457 -5.471 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.294 0.837 -8.102 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.518 -1.567 -7.682 1.00 0.00 H new ATOM 610 N ILE A 539 10.759 1.639 -3.401 1.00 0.00 N ATOM 611 CA ILE A 539 10.090 2.896 -3.696 1.00 0.00 C ATOM 612 C ILE A 539 9.730 3.632 -2.392 1.00 0.00 C ATOM 613 O ILE A 539 9.934 4.844 -2.280 1.00 0.00 O ATOM 614 CB ILE A 539 8.837 2.679 -4.613 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.519 2.563 -3.841 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.020 1.446 -5.475 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.861 3.896 -3.534 1.00 0.00 C ATOM 0 H ILE A 539 10.137 0.846 -3.242 1.00 0.00 H new ATOM 0 HA ILE A 539 10.780 3.528 -4.255 1.00 0.00 H new ATOM 0 HB ILE A 539 8.766 3.573 -5.232 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.825 1.952 -4.418 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.704 2.037 -2.904 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.142 1.309 -6.106 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.902 1.569 -6.103 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.148 0.572 -4.837 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.934 3.727 -2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.534 4.503 -2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.642 4.417 -4.466 1.00 0.00 H new ATOM 629 N CYS A 540 9.195 2.885 -1.435 1.00 0.00 N ATOM 630 CA CYS A 540 8.722 3.437 -0.169 1.00 0.00 C ATOM 631 C CYS A 540 9.804 4.273 0.520 1.00 0.00 C ATOM 632 O CYS A 540 10.915 3.803 0.792 1.00 0.00 O ATOM 633 CB CYS A 540 8.299 2.279 0.742 1.00 0.00 C ATOM 634 SG CYS A 540 7.263 2.767 2.156 1.00 0.00 S ATOM 0 H CYS A 540 9.076 1.875 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 540 7.876 4.095 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.756 1.545 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.194 1.784 1.118 1.00 0.00 H new ATOM 639 N GLY A 541 9.451 5.523 0.761 1.00 0.00 N ATOM 640 CA GLY A 541 10.370 6.467 1.366 1.00 0.00 C ATOM 641 C GLY A 541 10.110 7.874 0.881 1.00 0.00 C ATOM 642 O GLY A 541 10.493 8.855 1.522 1.00 0.00 O ATOM 0 H GLY A 541 8.531 5.908 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.271 6.430 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.395 6.182 1.130 1.00 0.00 H new ATOM 646 N GLN A 542 9.428 7.964 -0.245 1.00 0.00 N ATOM 647 CA GLN A 542 9.120 9.248 -0.848 1.00 0.00 C ATOM 648 C GLN A 542 7.633 9.562 -0.769 1.00 0.00 C ATOM 649 O GLN A 542 6.863 9.182 -1.648 1.00 0.00 O ATOM 650 CB GLN A 542 9.578 9.270 -2.305 1.00 0.00 C ATOM 651 CG GLN A 542 11.086 9.310 -2.469 1.00 0.00 C ATOM 652 CD GLN A 542 11.521 9.152 -3.911 1.00 0.00 C ATOM 653 OE1 GLN A 542 10.666 9.552 -4.839 1.00 0.00 O flip ATOM 654 NE2 GLN A 542 12.616 8.660 -4.188 1.00 0.00 N flip ATOM 0 H GLN A 542 9.075 7.159 -0.763 1.00 0.00 H new ATOM 0 HA GLN A 542 9.656 10.013 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 542 9.189 8.387 -2.812 1.00 0.00 H new ATOM 0 HB3 GLN A 542 9.144 10.139 -2.800 1.00 0.00 H new ATOM 0 HG2 GLN A 542 11.465 10.256 -2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 542 11.534 8.517 -1.870 1.00 0.00 H new ATOM 0 HE21 GLN A 542 13.246 8.365 -3.442 1.00 0.00 H new ATOM 0 HE22 GLN A 542 12.893 8.548 -5.163 1.00 0.00 H new ATOM 663 N SER A 543 7.235 10.238 0.301 1.00 0.00 N ATOM 664 CA SER A 543 5.878 10.755 0.412 1.00 0.00 C ATOM 665 C SER A 543 5.874 12.247 0.094 1.00 0.00 C ATOM 666 O SER A 543 4.842 12.917 0.170 1.00 0.00 O ATOM 667 CB SER A 543 5.325 10.524 1.818 1.00 0.00 C ATOM 668 OG SER A 543 5.457 9.168 2.206 1.00 0.00 O ATOM 0 H SER A 543 7.832 10.441 1.103 1.00 0.00 H new ATOM 0 HA SER A 543 5.243 10.227 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 543 5.853 11.161 2.528 1.00 0.00 H new ATOM 0 HB3 SER A 543 4.275 10.813 1.850 1.00 0.00 H new ATOM 0 HG SER A 543 6.240 9.069 2.787 1.00 0.00 H new ATOM 674 N ALA A 544 7.046 12.755 -0.255 1.00 0.00 N ATOM 675 CA ALA A 544 7.223 14.163 -0.556 1.00 0.00 C ATOM 676 C ALA A 544 7.946 14.328 -1.881 1.00 0.00 C ATOM 677 O ALA A 544 7.267 14.576 -2.897 1.00 0.00 O ATOM 678 CB ALA A 544 7.990 14.853 0.561 1.00 0.00 C ATOM 679 OXT ALA A 544 9.184 14.193 -1.906 1.00 0.00 O ATOM 0 H ALA A 544 7.899 12.202 -0.337 1.00 0.00 H new ATOM 0 HA ALA A 544 6.241 14.630 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 544 8.114 15.909 0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 544 7.437 14.757 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 544 8.970 14.388 0.670 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.618 -5.867 -1.028 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.042 2.437 1.628 1.00 0.00 ZN