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 Set 1.1: A 506 ASN : amide:sc= 1.35 K(o=2.5,f=-4.3) USER MOD Set 1.2: A 531 LYS NZ :NH3+ 177:sc= 1.18 (180deg=0) USER MOD Single : A 500 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 502 GLN : amide:sc= 0.393 X(o=0.39,f=-0.046) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 1.14 K(o=1.1,f=-5.4!) USER MOD Single : A 520 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0169) USER MOD Single : A 522 ASN : amide:sc= 0.338 X(o=0.34,f=-0.15) USER MOD Single : A 523 TYR OH : rot -163:sc= 1.02 USER MOD Single : A 525 SER OG : rot 72:sc= 1.14 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.69! C(o=-2.7!,f=-7.3!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.0854 F(o=-1.2!,f=-0.085) USER MOD Single : A 538 HIS : no HD1:sc= -2.15! C(o=-2.2!,f=-5.4!) USER MOD Single : A 542 GLN :FLIP amide:sc= -0.0047 F(o=-1.1,f=-0.0047) USER MOD Single : A 543 SER OG : rot 160:sc= -0.673 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -15.879 2.518 4.176 1.00 0.00 N ATOM 2 CA GLY A 498 -15.004 2.654 2.990 1.00 0.00 C ATOM 3 C GLY A 498 -15.572 1.939 1.783 1.00 0.00 C ATOM 4 O GLY A 498 -16.622 2.322 1.265 1.00 0.00 O ATOM 0 HA2 GLY A 498 -14.871 3.710 2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -14.017 2.251 3.219 1.00 0.00 H new ATOM 10 N ALA A 499 -14.867 0.898 1.342 1.00 0.00 N ATOM 11 CA ALA A 499 -15.286 0.067 0.211 1.00 0.00 C ATOM 12 C ALA A 499 -15.553 0.886 -1.047 1.00 0.00 C ATOM 13 O ALA A 499 -16.343 0.476 -1.898 1.00 0.00 O ATOM 14 CB ALA A 499 -16.518 -0.742 0.571 1.00 0.00 C ATOM 0 H ALA A 499 -13.984 0.605 1.761 1.00 0.00 H new ATOM 0 HA ALA A 499 -14.458 -0.608 -0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -16.814 -1.353 -0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -16.294 -1.388 1.420 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -17.332 -0.067 0.834 1.00 0.00 H new ATOM 20 N MET A 500 -14.887 2.028 -1.176 1.00 0.00 N ATOM 21 CA MET A 500 -15.092 2.891 -2.332 1.00 0.00 C ATOM 22 C MET A 500 -14.125 4.074 -2.326 1.00 0.00 C ATOM 23 O MET A 500 -13.618 4.473 -3.371 1.00 0.00 O ATOM 24 CB MET A 500 -16.536 3.408 -2.373 1.00 0.00 C ATOM 25 CG MET A 500 -16.897 4.096 -3.679 1.00 0.00 C ATOM 26 SD MET A 500 -16.765 2.991 -5.100 1.00 0.00 S ATOM 27 CE MET A 500 -17.266 4.090 -6.421 1.00 0.00 C ATOM 0 H MET A 500 -14.206 2.375 -0.500 1.00 0.00 H new ATOM 0 HA MET A 500 -14.899 2.292 -3.222 1.00 0.00 H new ATOM 0 HB2 MET A 500 -17.217 2.573 -2.211 1.00 0.00 H new ATOM 0 HB3 MET A 500 -16.687 4.106 -1.550 1.00 0.00 H new ATOM 0 HG2 MET A 500 -17.915 4.480 -3.615 1.00 0.00 H new ATOM 0 HG3 MET A 500 -16.241 4.954 -3.828 1.00 0.00 H new ATOM 0 HE1 MET A 500 -17.237 3.555 -7.370 1.00 0.00 H new ATOM 0 HE2 MET A 500 -18.280 4.444 -6.235 1.00 0.00 H new ATOM 0 HE3 MET A 500 -16.586 4.941 -6.464 1.00 0.00 H new ATOM 37 N GLU A 501 -13.870 4.620 -1.139 1.00 0.00 N ATOM 38 CA GLU A 501 -13.041 5.819 -0.991 1.00 0.00 C ATOM 39 C GLU A 501 -11.625 5.606 -1.524 1.00 0.00 C ATOM 40 O GLU A 501 -11.052 6.487 -2.168 1.00 0.00 O ATOM 41 CB GLU A 501 -12.972 6.224 0.481 1.00 0.00 C ATOM 42 CG GLU A 501 -12.071 7.418 0.748 1.00 0.00 C ATOM 43 CD GLU A 501 -11.896 7.689 2.226 1.00 0.00 C ATOM 44 OE1 GLU A 501 -11.171 6.919 2.892 1.00 0.00 O ATOM 45 OE2 GLU A 501 -12.485 8.669 2.729 1.00 0.00 O ATOM 0 H GLU A 501 -14.228 4.249 -0.258 1.00 0.00 H new ATOM 0 HA GLU A 501 -13.505 6.611 -1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -13.978 6.454 0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -12.617 5.375 1.065 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -11.095 7.242 0.296 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -12.491 8.301 0.267 1.00 0.00 H new ATOM 52 N GLN A 502 -11.080 4.433 -1.275 1.00 0.00 N ATOM 53 CA GLN A 502 -9.695 4.156 -1.603 1.00 0.00 C ATOM 54 C GLN A 502 -9.557 2.795 -2.263 1.00 0.00 C ATOM 55 O GLN A 502 -10.370 1.899 -2.032 1.00 0.00 O ATOM 56 CB GLN A 502 -8.830 4.240 -0.343 1.00 0.00 C ATOM 57 CG GLN A 502 -9.434 3.557 0.871 1.00 0.00 C ATOM 58 CD GLN A 502 -8.642 3.821 2.134 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.735 3.068 2.481 1.00 0.00 O ATOM 60 NE2 GLN A 502 -8.977 4.900 2.824 1.00 0.00 N ATOM 0 H GLN A 502 -11.577 3.653 -0.845 1.00 0.00 H new ATOM 0 HA GLN A 502 -9.349 4.907 -2.313 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.858 3.793 -0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.654 5.289 -0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.458 3.904 1.008 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -9.483 2.483 0.694 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -9.737 5.498 2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -8.475 5.134 3.681 1.00 0.00 H new ATOM 69 N SER A 503 -8.538 2.643 -3.087 1.00 0.00 N ATOM 70 CA SER A 503 -8.320 1.399 -3.799 1.00 0.00 C ATOM 71 C SER A 503 -7.004 0.745 -3.392 1.00 0.00 C ATOM 72 O SER A 503 -5.940 1.351 -3.497 1.00 0.00 O ATOM 73 CB SER A 503 -8.338 1.651 -5.308 1.00 0.00 C ATOM 74 OG SER A 503 -9.585 2.186 -5.716 1.00 0.00 O ATOM 0 H SER A 503 -7.847 3.368 -3.280 1.00 0.00 H new ATOM 0 HA SER A 503 -9.127 0.715 -3.536 1.00 0.00 H new ATOM 0 HB2 SER A 503 -7.537 2.340 -5.575 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.147 0.718 -5.839 1.00 0.00 H new ATOM 0 HG SER A 503 -9.574 2.341 -6.684 1.00 0.00 H new ATOM 80 N CYS A 504 -7.091 -0.496 -2.920 1.00 0.00 N ATOM 81 CA CYS A 504 -5.913 -1.275 -2.596 1.00 0.00 C ATOM 82 C CYS A 504 -5.081 -1.422 -3.852 1.00 0.00 C ATOM 83 O CYS A 504 -5.580 -1.860 -4.889 1.00 0.00 O ATOM 84 CB CYS A 504 -6.308 -2.663 -2.060 1.00 0.00 C ATOM 85 SG CYS A 504 -4.899 -3.692 -1.513 1.00 0.00 S ATOM 0 H CYS A 504 -7.973 -0.980 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.341 -0.767 -1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.994 -2.534 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.852 -3.198 -2.838 1.00 0.00 H new ATOM 90 N VAL A 505 -3.825 -1.026 -3.767 1.00 0.00 N ATOM 91 CA VAL A 505 -2.941 -1.065 -4.915 1.00 0.00 C ATOM 92 C VAL A 505 -2.724 -2.506 -5.396 1.00 0.00 C ATOM 93 O VAL A 505 -2.216 -2.739 -6.495 1.00 0.00 O ATOM 94 CB VAL A 505 -1.598 -0.372 -4.591 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.748 -1.215 -3.649 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.842 -0.023 -5.865 1.00 0.00 C ATOM 0 H VAL A 505 -3.394 -0.673 -2.913 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.415 -0.516 -5.729 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.822 0.561 -4.074 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.189 -0.697 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.288 -1.374 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.536 -2.178 -4.114 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.099 0.463 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.638 -0.934 -6.428 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.445 0.652 -6.473 1.00 0.00 H new ATOM 106 N ASN A 506 -3.137 -3.473 -4.579 1.00 0.00 N ATOM 107 CA ASN A 506 -3.071 -4.877 -4.964 1.00 0.00 C ATOM 108 C ASN A 506 -4.457 -5.412 -5.342 1.00 0.00 C ATOM 109 O ASN A 506 -4.576 -6.361 -6.118 1.00 0.00 O ATOM 110 CB ASN A 506 -2.474 -5.710 -3.823 1.00 0.00 C ATOM 111 CG ASN A 506 -2.400 -7.191 -4.149 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.452 -7.651 -4.783 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.385 -7.950 -3.698 1.00 0.00 N ATOM 0 H ASN A 506 -3.520 -3.308 -3.648 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.427 -4.959 -5.840 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.473 -5.342 -3.597 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.075 -5.570 -2.925 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.375 -8.955 -3.872 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.154 -7.530 -3.176 1.00 0.00 H new ATOM 120 N CYS A 507 -5.508 -4.784 -4.829 1.00 0.00 N ATOM 121 CA CYS A 507 -6.860 -5.285 -5.048 1.00 0.00 C ATOM 122 C CYS A 507 -7.753 -4.243 -5.729 1.00 0.00 C ATOM 123 O CYS A 507 -7.886 -4.240 -6.952 1.00 0.00 O ATOM 124 CB CYS A 507 -7.476 -5.718 -3.722 1.00 0.00 C ATOM 125 SG CYS A 507 -6.442 -6.877 -2.773 1.00 0.00 S ATOM 0 H CYS A 507 -5.453 -3.936 -4.265 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.791 -6.144 -5.716 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.665 -4.833 -3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.442 -6.184 -3.916 1.00 0.00 H new ATOM 130 N GLY A 508 -8.346 -3.357 -4.937 1.00 0.00 N ATOM 131 CA GLY A 508 -9.270 -2.378 -5.480 1.00 0.00 C ATOM 132 C GLY A 508 -9.965 -1.587 -4.390 1.00 0.00 C ATOM 133 O GLY A 508 -9.442 -1.475 -3.282 1.00 0.00 O ATOM 0 H GLY A 508 -8.204 -3.299 -3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.730 -1.695 -6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.016 -2.884 -6.092 1.00 0.00 H new ATOM 137 N ARG A 509 -11.156 -1.074 -4.695 1.00 0.00 N ATOM 138 CA ARG A 509 -11.922 -0.197 -3.790 1.00 0.00 C ATOM 139 C ARG A 509 -12.128 -0.766 -2.378 1.00 0.00 C ATOM 140 O ARG A 509 -12.595 -0.057 -1.490 1.00 0.00 O ATOM 141 CB ARG A 509 -13.284 0.107 -4.415 1.00 0.00 C ATOM 142 CG ARG A 509 -14.007 -1.131 -4.924 1.00 0.00 C ATOM 143 CD ARG A 509 -15.364 -0.783 -5.510 1.00 0.00 C ATOM 144 NE ARG A 509 -16.362 -0.520 -4.473 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.678 -0.610 -4.666 1.00 0.00 C ATOM 146 NH1 ARG A 509 -18.160 -0.870 -5.877 1.00 0.00 N ATOM 147 NH2 ARG A 509 -18.510 -0.406 -3.650 1.00 0.00 N ATOM 0 H ARG A 509 -11.626 -1.253 -5.582 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.326 0.707 -3.668 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.911 0.606 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.148 0.805 -5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.398 -1.623 -5.682 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.134 -1.841 -4.107 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.268 0.094 -6.150 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.706 -1.603 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 509 -16.031 -0.252 -3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.522 -1.001 -6.662 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -19.167 -0.938 -6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -18.141 -0.181 -2.726 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -19.517 -0.474 -3.794 1.00 0.00 H new ATOM 161 N GLU A 510 -11.785 -2.026 -2.170 1.00 0.00 N ATOM 162 CA GLU A 510 -11.932 -2.655 -0.862 1.00 0.00 C ATOM 163 C GLU A 510 -10.926 -2.093 0.159 1.00 0.00 C ATOM 164 O GLU A 510 -10.957 -2.460 1.332 1.00 0.00 O ATOM 165 CB GLU A 510 -11.757 -4.172 -0.985 1.00 0.00 C ATOM 166 CG GLU A 510 -12.383 -4.952 0.158 1.00 0.00 C ATOM 167 CD GLU A 510 -13.896 -4.878 0.150 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.459 -3.876 0.632 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.534 -5.829 -0.344 1.00 0.00 O ATOM 0 H GLU A 510 -11.401 -2.638 -2.890 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.935 -2.431 -0.500 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.197 -4.505 -1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.693 -4.404 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -12.073 -5.995 0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -12.008 -4.565 1.106 1.00 0.00 H new ATOM 176 N ALA A 511 -10.038 -1.210 -0.299 1.00 0.00 N ATOM 177 CA ALA A 511 -8.980 -0.648 0.545 1.00 0.00 C ATOM 178 C ALA A 511 -9.499 -0.035 1.843 1.00 0.00 C ATOM 179 O ALA A 511 -10.586 0.550 1.896 1.00 0.00 O ATOM 180 CB ALA A 511 -8.193 0.391 -0.223 1.00 0.00 C ATOM 0 H ALA A 511 -10.030 -0.865 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.338 -1.484 0.822 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.410 0.800 0.416 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.741 -0.071 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.860 1.193 -0.538 1.00 0.00 H new ATOM 186 N MET A 512 -8.680 -0.154 2.875 1.00 0.00 N ATOM 187 CA MET A 512 -9.001 0.347 4.209 1.00 0.00 C ATOM 188 C MET A 512 -7.754 0.859 4.929 1.00 0.00 C ATOM 189 O MET A 512 -7.832 1.773 5.749 1.00 0.00 O ATOM 190 CB MET A 512 -9.642 -0.758 5.056 1.00 0.00 C ATOM 191 CG MET A 512 -9.903 -0.326 6.494 1.00 0.00 C ATOM 192 SD MET A 512 -10.521 -1.658 7.538 1.00 0.00 S ATOM 193 CE MET A 512 -10.521 -0.838 9.133 1.00 0.00 C ATOM 0 H MET A 512 -7.766 -0.603 2.814 1.00 0.00 H new ATOM 0 HA MET A 512 -9.701 1.173 4.084 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.583 -1.062 4.597 1.00 0.00 H new ATOM 0 HB3 MET A 512 -8.991 -1.632 5.057 1.00 0.00 H new ATOM 0 HG2 MET A 512 -8.979 0.063 6.922 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.624 0.491 6.495 1.00 0.00 H new ATOM 0 HE1 MET A 512 -10.879 -1.528 9.897 1.00 0.00 H new ATOM 0 HE2 MET A 512 -9.508 -0.519 9.378 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.176 0.032 9.095 1.00 0.00 H new ATOM 203 N SER A 513 -6.599 0.300 4.602 1.00 0.00 N ATOM 204 CA SER A 513 -5.410 0.519 5.406 1.00 0.00 C ATOM 205 C SER A 513 -4.295 1.118 4.562 1.00 0.00 C ATOM 206 O SER A 513 -4.278 0.977 3.342 1.00 0.00 O ATOM 207 CB SER A 513 -4.973 -0.798 6.054 1.00 0.00 C ATOM 208 OG SER A 513 -3.914 -0.603 6.975 1.00 0.00 O ATOM 0 H SER A 513 -6.461 -0.304 3.792 1.00 0.00 H new ATOM 0 HA SER A 513 -5.640 1.232 6.198 1.00 0.00 H new ATOM 0 HB2 SER A 513 -5.822 -1.251 6.566 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.658 -1.497 5.280 1.00 0.00 H new ATOM 0 HG SER A 513 -3.662 -1.463 7.371 1.00 0.00 H new ATOM 214 N GLU A 514 -3.378 1.806 5.217 1.00 0.00 N ATOM 215 CA GLU A 514 -2.294 2.486 4.527 1.00 0.00 C ATOM 216 C GLU A 514 -0.943 1.921 4.951 1.00 0.00 C ATOM 217 O GLU A 514 -0.838 1.231 5.969 1.00 0.00 O ATOM 218 CB GLU A 514 -2.365 3.987 4.818 1.00 0.00 C ATOM 219 CG GLU A 514 -2.337 4.337 6.295 1.00 0.00 C ATOM 220 CD GLU A 514 -2.749 5.769 6.547 1.00 0.00 C ATOM 221 OE1 GLU A 514 -1.914 6.678 6.356 1.00 0.00 O ATOM 222 OE2 GLU A 514 -3.921 5.992 6.924 1.00 0.00 O ATOM 0 H GLU A 514 -3.361 1.910 6.232 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.401 2.324 3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.529 4.481 4.323 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.278 4.388 4.378 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.003 3.667 6.839 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.333 4.175 6.687 1.00 0.00 H new ATOM 229 N CYS A 515 0.079 2.210 4.160 1.00 0.00 N ATOM 230 CA CYS A 515 1.437 1.799 4.464 1.00 0.00 C ATOM 231 C CYS A 515 2.069 2.745 5.473 1.00 0.00 C ATOM 232 O CYS A 515 2.012 3.965 5.331 1.00 0.00 O ATOM 233 CB CYS A 515 2.298 1.767 3.189 1.00 0.00 C ATOM 234 SG CYS A 515 4.079 2.017 3.502 1.00 0.00 S ATOM 0 H CYS A 515 -0.012 2.736 3.291 1.00 0.00 H new ATOM 0 HA CYS A 515 1.393 0.796 4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.157 0.809 2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.946 2.538 2.504 1.00 0.00 H new ATOM 239 N THR A 516 2.603 2.172 6.550 1.00 0.00 N ATOM 240 CA THR A 516 3.521 2.873 7.417 1.00 0.00 C ATOM 241 C THR A 516 4.905 2.859 6.772 1.00 0.00 C ATOM 242 O THR A 516 5.476 1.793 6.530 1.00 0.00 O ATOM 243 CB THR A 516 3.587 2.212 8.805 1.00 0.00 C ATOM 244 OG1 THR A 516 2.267 1.849 9.240 1.00 0.00 O ATOM 245 CG2 THR A 516 4.212 3.152 9.822 1.00 0.00 C ATOM 0 H THR A 516 2.407 1.213 6.837 1.00 0.00 H new ATOM 0 HA THR A 516 3.173 3.897 7.551 1.00 0.00 H new ATOM 0 HB THR A 516 4.206 1.318 8.726 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.318 1.427 10.123 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.248 2.663 10.795 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.224 3.408 9.507 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.613 4.060 9.894 1.00 0.00 H new ATOM 253 N GLY A 517 5.443 4.029 6.515 1.00 0.00 N ATOM 254 CA GLY A 517 6.648 4.132 5.719 1.00 0.00 C ATOM 255 C GLY A 517 6.480 5.189 4.662 1.00 0.00 C ATOM 256 O GLY A 517 7.327 6.063 4.496 1.00 0.00 O ATOM 0 H GLY A 517 5.069 4.920 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.496 4.378 6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.868 3.172 5.252 1.00 0.00 H new ATOM 260 N CYS A 518 5.370 5.105 3.950 1.00 0.00 N ATOM 261 CA CYS A 518 4.941 6.181 3.090 1.00 0.00 C ATOM 262 C CYS A 518 3.429 6.238 3.117 1.00 0.00 C ATOM 263 O CYS A 518 2.765 5.210 3.164 1.00 0.00 O ATOM 264 CB CYS A 518 5.421 5.973 1.657 1.00 0.00 C ATOM 265 SG CYS A 518 4.528 4.649 0.782 1.00 0.00 S ATOM 0 H CYS A 518 4.750 4.295 3.954 1.00 0.00 H new ATOM 0 HA CYS A 518 5.370 7.116 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.307 6.905 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.485 5.738 1.668 1.00 0.00 H new ATOM 270 N HIS A 519 2.878 7.423 3.060 1.00 0.00 N ATOM 271 CA HIS A 519 1.437 7.560 3.084 1.00 0.00 C ATOM 272 C HIS A 519 0.947 7.981 1.714 1.00 0.00 C ATOM 273 O HIS A 519 0.025 8.782 1.584 1.00 0.00 O ATOM 274 CB HIS A 519 1.006 8.557 4.164 1.00 0.00 C ATOM 275 CG HIS A 519 1.412 8.143 5.552 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.585 7.449 6.410 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.577 8.322 6.222 1.00 0.00 C ATOM 278 CE1 HIS A 519 1.220 7.220 7.544 1.00 0.00 C ATOM 279 NE2 HIS A 519 2.429 7.737 7.456 1.00 0.00 N ATOM 0 H HIS A 519 3.394 8.300 2.997 1.00 0.00 H new ATOM 0 HA HIS A 519 0.987 6.599 3.333 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.439 9.532 3.942 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.077 8.674 4.129 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.370 7.158 6.201 1.00 0.00 H new ATOM 0 HD2 HIS A 519 3.457 8.829 5.854 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.817 6.698 8.399 1.00 0.00 H new ATOM 288 N LYS A 520 1.588 7.434 0.684 1.00 0.00 N ATOM 289 CA LYS A 520 1.255 7.782 -0.688 1.00 0.00 C ATOM 290 C LYS A 520 0.344 6.725 -1.310 1.00 0.00 C ATOM 291 O LYS A 520 -0.401 7.014 -2.243 1.00 0.00 O ATOM 292 CB LYS A 520 2.533 7.948 -1.530 1.00 0.00 C ATOM 293 CG LYS A 520 3.155 6.633 -1.979 1.00 0.00 C ATOM 294 CD LYS A 520 4.476 6.834 -2.711 1.00 0.00 C ATOM 295 CE LYS A 520 4.351 7.825 -3.861 1.00 0.00 C ATOM 296 NZ LYS A 520 3.356 7.392 -4.883 1.00 0.00 N ATOM 0 H LYS A 520 2.339 6.750 0.777 1.00 0.00 H new ATOM 0 HA LYS A 520 0.721 8.732 -0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.300 8.547 -2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.268 8.506 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.318 5.996 -1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.457 6.109 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.229 7.189 -2.008 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.826 5.876 -3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.062 8.799 -3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.324 7.950 -4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 3.358 8.065 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 3.606 6.445 -5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 2.409 7.364 -4.455 1.00 0.00 H new ATOM 310 N VAL A 521 0.397 5.498 -0.795 1.00 0.00 N ATOM 311 CA VAL A 521 -0.411 4.410 -1.337 1.00 0.00 C ATOM 312 C VAL A 521 -1.314 3.822 -0.265 1.00 0.00 C ATOM 313 O VAL A 521 -1.095 4.028 0.932 1.00 0.00 O ATOM 314 CB VAL A 521 0.449 3.270 -1.928 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.175 3.726 -3.183 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.441 2.758 -0.894 1.00 0.00 C ATOM 0 H VAL A 521 0.988 5.234 -0.007 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.007 4.848 -2.138 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.218 2.453 -2.203 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.772 2.904 -3.577 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.447 4.037 -3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.828 4.565 -2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.038 1.956 -1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.097 3.572 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.900 2.379 -0.027 1.00 0.00 H new ATOM 326 N ASN A 522 -2.333 3.103 -0.701 1.00 0.00 N ATOM 327 CA ASN A 522 -3.251 2.459 0.223 1.00 0.00 C ATOM 328 C ASN A 522 -3.461 0.999 -0.141 1.00 0.00 C ATOM 329 O ASN A 522 -3.382 0.609 -1.309 1.00 0.00 O ATOM 330 CB ASN A 522 -4.601 3.184 0.287 1.00 0.00 C ATOM 331 CG ASN A 522 -4.870 4.065 -0.912 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.582 5.261 -0.892 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.405 3.482 -1.966 1.00 0.00 N ATOM 0 H ASN A 522 -2.546 2.950 -1.687 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.793 2.512 1.211 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.398 2.445 0.371 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.635 3.793 1.190 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.596 4.026 -2.808 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.628 2.487 -1.940 1.00 0.00 H new ATOM 340 N TYR A 523 -3.722 0.211 0.880 1.00 0.00 N ATOM 341 CA TYR A 523 -3.958 -1.211 0.733 1.00 0.00 C ATOM 342 C TYR A 523 -5.300 -1.547 1.366 1.00 0.00 C ATOM 343 O TYR A 523 -6.017 -0.654 1.825 1.00 0.00 O ATOM 344 CB TYR A 523 -2.851 -2.020 1.416 1.00 0.00 C ATOM 345 CG TYR A 523 -1.459 -1.776 0.874 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.670 -0.748 1.374 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.928 -2.584 -0.121 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.607 -0.533 0.896 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.353 -2.376 -0.602 1.00 0.00 C ATOM 350 CZ TYR A 523 1.114 -1.349 -0.092 1.00 0.00 C ATOM 351 OH TYR A 523 2.391 -1.139 -0.562 1.00 0.00 O ATOM 0 H TYR A 523 -3.777 0.541 1.844 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.962 -1.467 -0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.856 -1.789 2.481 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.083 -3.081 1.319 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.062 -0.106 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.524 -3.388 -0.527 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.207 0.272 1.295 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.753 -3.017 -1.374 1.00 0.00 H new ATOM 0 HH TYR A 523 2.505 -1.601 -1.419 1.00 0.00 H new ATOM 361 N CYS A 524 -5.631 -2.820 1.432 1.00 0.00 N ATOM 362 CA CYS A 524 -6.901 -3.220 2.007 1.00 0.00 C ATOM 363 C CYS A 524 -6.647 -4.068 3.243 1.00 0.00 C ATOM 364 O CYS A 524 -7.398 -4.021 4.218 1.00 0.00 O ATOM 365 CB CYS A 524 -7.749 -3.985 0.985 1.00 0.00 C ATOM 366 SG CYS A 524 -7.226 -5.705 0.692 1.00 0.00 S ATOM 0 H CYS A 524 -5.048 -3.588 1.100 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.459 -2.329 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.785 -3.988 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.724 -3.446 0.038 1.00 0.00 H new ATOM 371 N SER A 525 -5.558 -4.820 3.201 1.00 0.00 N ATOM 372 CA SER A 525 -5.176 -5.694 4.289 1.00 0.00 C ATOM 373 C SER A 525 -3.668 -5.610 4.495 1.00 0.00 C ATOM 374 O SER A 525 -2.955 -5.102 3.626 1.00 0.00 O ATOM 375 CB SER A 525 -5.585 -7.128 3.959 1.00 0.00 C ATOM 376 OG SER A 525 -6.939 -7.185 3.538 1.00 0.00 O ATOM 0 H SER A 525 -4.916 -4.838 2.408 1.00 0.00 H new ATOM 0 HA SER A 525 -5.679 -5.386 5.205 1.00 0.00 H new ATOM 0 HB2 SER A 525 -4.939 -7.523 3.175 1.00 0.00 H new ATOM 0 HB3 SER A 525 -5.446 -7.761 4.835 1.00 0.00 H new ATOM 0 HG SER A 525 -7.021 -6.791 2.644 1.00 0.00 H new ATOM 382 N THR A 526 -3.179 -6.102 5.624 1.00 0.00 N ATOM 383 CA THR A 526 -1.752 -6.064 5.909 1.00 0.00 C ATOM 384 C THR A 526 -0.995 -7.015 4.981 1.00 0.00 C ATOM 385 O THR A 526 0.184 -6.811 4.685 1.00 0.00 O ATOM 386 CB THR A 526 -1.477 -6.426 7.383 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.371 -5.687 8.226 1.00 0.00 O ATOM 388 CG2 THR A 526 -0.037 -6.111 7.774 1.00 0.00 C ATOM 0 H THR A 526 -3.747 -6.531 6.355 1.00 0.00 H new ATOM 0 HA THR A 526 -1.399 -5.048 5.733 1.00 0.00 H new ATOM 0 HB THR A 526 -1.637 -7.497 7.508 1.00 0.00 H new ATOM 0 HG1 THR A 526 -2.201 -5.916 9.164 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.123 -6.378 8.819 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.644 -6.683 7.145 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.152 -5.046 7.639 1.00 0.00 H new ATOM 396 N PHE A 527 -1.697 -8.035 4.499 1.00 0.00 N ATOM 397 CA PHE A 527 -1.122 -9.001 3.573 1.00 0.00 C ATOM 398 C PHE A 527 -0.650 -8.320 2.291 1.00 0.00 C ATOM 399 O PHE A 527 0.478 -8.543 1.842 1.00 0.00 O ATOM 400 CB PHE A 527 -2.153 -10.089 3.247 1.00 0.00 C ATOM 401 CG PHE A 527 -1.794 -10.939 2.057 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.799 -11.897 2.143 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.454 -10.770 0.851 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.465 -12.670 1.047 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.124 -11.536 -0.249 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.130 -12.490 -0.150 1.00 0.00 C ATOM 0 H PHE A 527 -2.673 -8.214 4.737 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.255 -9.459 4.050 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.273 -10.734 4.118 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.118 -9.617 3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.277 -12.042 3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.236 -10.030 0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.314 -13.413 1.126 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.642 -11.390 -1.185 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.873 -13.094 -1.007 1.00 0.00 H new ATOM 416 N CYS A 528 -1.500 -7.475 1.717 1.00 0.00 N ATOM 417 CA CYS A 528 -1.166 -6.788 0.481 1.00 0.00 C ATOM 418 C CYS A 528 0.018 -5.859 0.701 1.00 0.00 C ATOM 419 O CYS A 528 0.869 -5.710 -0.173 1.00 0.00 O ATOM 420 CB CYS A 528 -2.372 -6.016 -0.040 1.00 0.00 C ATOM 421 SG CYS A 528 -3.882 -7.020 -0.093 1.00 0.00 S ATOM 0 H CYS A 528 -2.423 -7.252 2.089 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.887 -7.528 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.542 -5.146 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.154 -5.643 -1.041 1.00 0.00 H new ATOM 426 N GLN A 529 0.074 -5.257 1.885 1.00 0.00 N ATOM 427 CA GLN A 529 1.173 -4.373 2.237 1.00 0.00 C ATOM 428 C GLN A 529 2.495 -5.137 2.176 1.00 0.00 C ATOM 429 O GLN A 529 3.473 -4.670 1.590 1.00 0.00 O ATOM 430 CB GLN A 529 0.960 -3.796 3.648 1.00 0.00 C ATOM 431 CG GLN A 529 2.239 -3.356 4.337 1.00 0.00 C ATOM 432 CD GLN A 529 2.601 -1.926 4.031 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.209 -1.019 4.757 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.342 -1.711 2.958 1.00 0.00 N ATOM 0 H GLN A 529 -0.630 -5.367 2.615 1.00 0.00 H new ATOM 0 HA GLN A 529 1.206 -3.549 1.524 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.284 -2.944 3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.467 -4.547 4.265 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.126 -3.475 5.415 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.056 -4.008 4.028 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.646 -2.496 2.382 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.610 -0.760 2.706 1.00 0.00 H new ATOM 443 N ARG A 530 2.509 -6.314 2.798 1.00 0.00 N ATOM 444 CA ARG A 530 3.723 -7.113 2.904 1.00 0.00 C ATOM 445 C ARG A 530 4.109 -7.763 1.573 1.00 0.00 C ATOM 446 O ARG A 530 5.291 -7.912 1.277 1.00 0.00 O ATOM 447 CB ARG A 530 3.575 -8.161 4.003 1.00 0.00 C ATOM 448 CG ARG A 530 3.457 -7.558 5.393 1.00 0.00 C ATOM 449 CD ARG A 530 2.978 -8.577 6.413 1.00 0.00 C ATOM 450 NE ARG A 530 3.906 -9.699 6.568 1.00 0.00 N ATOM 451 CZ ARG A 530 3.864 -10.562 7.588 1.00 0.00 C ATOM 452 NH1 ARG A 530 2.932 -10.456 8.525 1.00 0.00 N ATOM 453 NH2 ARG A 530 4.749 -11.540 7.671 1.00 0.00 N ATOM 0 H ARG A 530 1.690 -6.735 3.237 1.00 0.00 H new ATOM 0 HA ARG A 530 4.536 -6.438 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.692 -8.768 3.801 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.435 -8.830 3.976 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.425 -7.163 5.701 1.00 0.00 H new ATOM 0 HG3 ARG A 530 2.764 -6.717 5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 530 2.844 -8.085 7.377 1.00 0.00 H new ATOM 0 HD3 ARG A 530 2.002 -8.957 6.111 1.00 0.00 H new ATOM 0 HE ARG A 530 4.626 -9.830 5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 530 2.238 -9.711 8.472 1.00 0.00 H new ATOM 0 HH12 ARG A 530 2.909 -11.120 9.299 1.00 0.00 H new ATOM 0 HH21 ARG A 530 5.468 -11.639 6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 530 4.713 -12.196 8.451 1.00 0.00 H new ATOM 467 N LYS A 531 3.122 -8.167 0.777 1.00 0.00 N ATOM 468 CA LYS A 531 3.415 -8.806 -0.505 1.00 0.00 C ATOM 469 C LYS A 531 3.926 -7.789 -1.522 1.00 0.00 C ATOM 470 O LYS A 531 4.815 -8.085 -2.318 1.00 0.00 O ATOM 471 CB LYS A 531 2.192 -9.578 -1.041 1.00 0.00 C ATOM 472 CG LYS A 531 0.949 -8.745 -1.347 1.00 0.00 C ATOM 473 CD LYS A 531 1.001 -8.090 -2.725 1.00 0.00 C ATOM 474 CE LYS A 531 1.177 -9.114 -3.838 1.00 0.00 C ATOM 475 NZ LYS A 531 1.142 -8.486 -5.188 1.00 0.00 N ATOM 0 H LYS A 531 2.130 -8.066 0.990 1.00 0.00 H new ATOM 0 HA LYS A 531 4.210 -9.533 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 531 2.488 -10.099 -1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.922 -10.341 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 531 0.066 -9.381 -1.285 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.839 -7.972 -0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.083 -7.526 -2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.824 -7.376 -2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 531 2.126 -9.634 -3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.390 -9.865 -3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 1.316 -9.211 -5.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.209 -8.055 -5.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 1.877 -7.752 -5.249 1.00 0.00 H new ATOM 489 N ASP A 532 3.363 -6.594 -1.484 1.00 0.00 N ATOM 490 CA ASP A 532 3.781 -5.507 -2.369 1.00 0.00 C ATOM 491 C ASP A 532 5.165 -4.996 -1.977 1.00 0.00 C ATOM 492 O ASP A 532 5.849 -4.356 -2.770 1.00 0.00 O ATOM 493 CB ASP A 532 2.755 -4.373 -2.304 1.00 0.00 C ATOM 494 CG ASP A 532 2.978 -3.299 -3.352 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.780 -3.580 -4.556 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.311 -2.160 -2.973 1.00 0.00 O ATOM 0 H ASP A 532 2.608 -6.345 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 532 3.837 -5.883 -3.391 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.755 -4.790 -2.428 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.790 -3.918 -1.314 1.00 0.00 H new ATOM 501 N TRP A 533 5.597 -5.375 -0.775 1.00 0.00 N ATOM 502 CA TRP A 533 6.840 -4.877 -0.184 1.00 0.00 C ATOM 503 C TRP A 533 8.063 -5.181 -1.051 1.00 0.00 C ATOM 504 O TRP A 533 9.057 -4.468 -1.002 1.00 0.00 O ATOM 505 CB TRP A 533 7.046 -5.473 1.211 1.00 0.00 C ATOM 506 CG TRP A 533 8.169 -4.820 1.956 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.334 -5.400 2.367 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.241 -3.446 2.357 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.127 -4.470 2.997 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.477 -3.263 3.001 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.381 -2.351 2.229 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.875 -2.034 3.517 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.776 -1.130 2.744 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.015 -0.979 3.378 1.00 0.00 C ATOM 0 H TRP A 533 5.095 -6.036 -0.182 1.00 0.00 H new ATOM 0 HA TRP A 533 6.741 -3.794 -0.115 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.125 -5.370 1.786 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.247 -6.540 1.120 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.595 -6.438 2.219 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.048 -4.649 3.396 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.426 -2.457 1.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.829 -1.917 4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.118 -0.278 2.656 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.297 -0.011 3.765 1.00 0.00 H new ATOM 525 N LYS A 534 7.987 -6.230 -1.849 1.00 0.00 N ATOM 526 CA LYS A 534 9.123 -6.646 -2.667 1.00 0.00 C ATOM 527 C LYS A 534 9.441 -5.607 -3.737 1.00 0.00 C ATOM 528 O LYS A 534 10.607 -5.412 -4.081 1.00 0.00 O ATOM 529 CB LYS A 534 8.881 -8.020 -3.290 1.00 0.00 C ATOM 530 CG LYS A 534 8.787 -9.140 -2.269 1.00 0.00 C ATOM 531 CD LYS A 534 8.561 -10.483 -2.940 1.00 0.00 C ATOM 532 CE LYS A 534 8.624 -11.622 -1.938 1.00 0.00 C ATOM 533 NZ LYS A 534 8.434 -12.947 -2.584 1.00 0.00 N ATOM 0 H LYS A 534 7.155 -6.811 -1.952 1.00 0.00 H new ATOM 0 HA LYS A 534 9.991 -6.726 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.959 -7.990 -3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.689 -8.241 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.703 -9.175 -1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.971 -8.936 -1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.590 -10.485 -3.435 1.00 0.00 H new ATOM 0 HD3 LYS A 534 9.313 -10.636 -3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 534 9.587 -11.603 -1.428 1.00 0.00 H new ATOM 0 HE3 LYS A 534 7.857 -11.477 -1.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 8.484 -13.695 -1.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.504 -12.976 -3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 9.180 -13.098 -3.292 1.00 0.00 H new ATOM 547 N ASP A 535 8.430 -4.939 -4.258 1.00 0.00 N ATOM 548 CA ASP A 535 8.677 -3.795 -5.127 1.00 0.00 C ATOM 549 C ASP A 535 8.647 -2.528 -4.312 1.00 0.00 C ATOM 550 O ASP A 535 9.409 -1.598 -4.513 1.00 0.00 O ATOM 551 CB ASP A 535 7.626 -3.676 -6.218 1.00 0.00 C ATOM 552 CG ASP A 535 8.040 -2.703 -7.301 1.00 0.00 C ATOM 553 OD1 ASP A 535 9.113 -2.910 -7.910 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.290 -1.740 -7.567 1.00 0.00 O ATOM 0 H ASP A 535 7.446 -5.159 -4.102 1.00 0.00 H new ATOM 0 HA ASP A 535 9.652 -3.944 -5.591 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.450 -4.657 -6.660 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.683 -3.350 -5.779 1.00 0.00 H new ATOM 559 N HIS A 536 7.750 -2.521 -3.369 1.00 0.00 N ATOM 560 CA HIS A 536 7.426 -1.328 -2.644 1.00 0.00 C ATOM 561 C HIS A 536 8.597 -0.861 -1.802 1.00 0.00 C ATOM 562 O HIS A 536 8.782 0.326 -1.634 1.00 0.00 O ATOM 563 CB HIS A 536 6.205 -1.579 -1.762 1.00 0.00 C ATOM 564 CG HIS A 536 5.617 -0.350 -1.164 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.010 0.639 -1.905 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.510 0.029 0.135 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.564 1.570 -1.054 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.839 1.237 0.186 1.00 0.00 N ATOM 0 H HIS A 536 7.222 -3.345 -3.081 1.00 0.00 H new ATOM 0 HA HIS A 536 7.198 -0.540 -3.362 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.441 -2.082 -2.355 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.486 -2.261 -0.959 1.00 0.00 H new ATOM 0 HD1 HIS A 536 4.917 0.658 -2.921 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.886 -0.520 0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.048 2.472 -1.347 1.00 0.00 H new ATOM 576 N GLN A 537 9.396 -1.789 -1.290 1.00 0.00 N ATOM 577 CA GLN A 537 10.489 -1.422 -0.390 1.00 0.00 C ATOM 578 C GLN A 537 11.472 -0.453 -1.048 1.00 0.00 C ATOM 579 O GLN A 537 11.981 0.449 -0.386 1.00 0.00 O ATOM 580 CB GLN A 537 11.229 -2.660 0.117 1.00 0.00 C ATOM 581 CG GLN A 537 11.960 -3.428 -0.971 1.00 0.00 C ATOM 582 CD GLN A 537 12.530 -4.738 -0.474 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.722 -5.782 -0.520 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.677 -4.807 -0.036 1.00 0.00 N flip ATOM 0 H GLN A 537 9.313 -2.788 -1.477 1.00 0.00 H new ATOM 0 HA GLN A 537 10.037 -0.913 0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.947 -2.356 0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.514 -3.326 0.601 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.275 -3.624 -1.796 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.767 -2.811 -1.367 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.267 -3.975 -0.019 1.00 0.00 H new ATOM 0 HE22 GLN A 537 14.038 -5.696 0.310 1.00 0.00 H new ATOM 593 N HIS A 538 11.735 -0.623 -2.343 1.00 0.00 N ATOM 594 CA HIS A 538 12.679 0.257 -3.023 1.00 0.00 C ATOM 595 C HIS A 538 12.020 1.577 -3.396 1.00 0.00 C ATOM 596 O HIS A 538 12.705 2.590 -3.560 1.00 0.00 O ATOM 597 CB HIS A 538 13.320 -0.411 -4.260 1.00 0.00 C ATOM 598 CG HIS A 538 12.442 -0.542 -5.474 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.322 0.477 -6.390 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.702 -1.594 -5.890 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.516 0.020 -7.333 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.118 -1.232 -7.075 1.00 0.00 N ATOM 0 H HIS A 538 11.318 -1.345 -2.930 1.00 0.00 H new ATOM 0 HA HIS A 538 13.486 0.461 -2.320 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.205 0.161 -4.538 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.660 -1.406 -3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.592 -2.541 -5.383 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.216 0.586 -8.203 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.500 -1.805 -7.649 1.00 0.00 H new ATOM 610 N ILE A 539 10.696 1.580 -3.528 1.00 0.00 N ATOM 611 CA ILE A 539 9.986 2.805 -3.869 1.00 0.00 C ATOM 612 C ILE A 539 9.633 3.580 -2.595 1.00 0.00 C ATOM 613 O ILE A 539 9.787 4.802 -2.530 1.00 0.00 O ATOM 614 CB ILE A 539 8.716 2.503 -4.736 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.429 2.314 -3.920 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.952 1.270 -5.584 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.675 3.603 -3.649 1.00 0.00 C ATOM 0 H ILE A 539 10.102 0.760 -3.406 1.00 0.00 H new ATOM 0 HA ILE A 539 10.641 3.430 -4.476 1.00 0.00 H new ATOM 0 HB ILE A 539 8.564 3.385 -5.358 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.772 1.626 -4.451 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.680 1.845 -2.969 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.065 1.066 -6.184 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.804 1.439 -6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.156 0.417 -4.937 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.779 3.385 -3.068 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.313 4.287 -3.089 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.391 4.064 -4.595 1.00 0.00 H new ATOM 629 N CYS A 540 9.139 2.847 -1.613 1.00 0.00 N ATOM 630 CA CYS A 540 8.704 3.410 -0.346 1.00 0.00 C ATOM 631 C CYS A 540 9.789 4.294 0.269 1.00 0.00 C ATOM 632 O CYS A 540 10.924 3.866 0.498 1.00 0.00 O ATOM 633 CB CYS A 540 8.386 2.253 0.601 1.00 0.00 C ATOM 634 SG CYS A 540 7.430 2.709 2.072 1.00 0.00 S ATOM 0 H CYS A 540 9.027 1.835 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 540 7.824 4.032 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.834 1.492 0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.323 1.797 0.922 1.00 0.00 H new ATOM 639 N GLY A 541 9.410 5.536 0.502 1.00 0.00 N ATOM 640 CA GLY A 541 10.327 6.522 1.033 1.00 0.00 C ATOM 641 C GLY A 541 9.974 7.903 0.536 1.00 0.00 C ATOM 642 O GLY A 541 10.217 8.903 1.208 1.00 0.00 O ATOM 0 H GLY A 541 8.467 5.886 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.297 6.504 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.346 6.274 0.738 1.00 0.00 H new ATOM 646 N GLN A 542 9.377 7.950 -0.650 1.00 0.00 N ATOM 647 CA GLN A 542 8.938 9.204 -1.242 1.00 0.00 C ATOM 648 C GLN A 542 7.534 9.555 -0.762 1.00 0.00 C ATOM 649 O GLN A 542 6.544 9.205 -1.406 1.00 0.00 O ATOM 650 CB GLN A 542 8.941 9.101 -2.768 1.00 0.00 C ATOM 651 CG GLN A 542 10.283 8.723 -3.363 1.00 0.00 C ATOM 652 CD GLN A 542 10.226 8.600 -4.872 1.00 0.00 C ATOM 653 OE1 GLN A 542 9.354 9.377 -5.497 1.00 0.00 O flip ATOM 654 NE2 GLN A 542 10.956 7.809 -5.471 1.00 0.00 N flip ATOM 0 H GLN A 542 9.186 7.127 -1.222 1.00 0.00 H new ATOM 0 HA GLN A 542 9.630 9.988 -0.933 1.00 0.00 H new ATOM 0 HB2 GLN A 542 8.200 8.362 -3.072 1.00 0.00 H new ATOM 0 HB3 GLN A 542 8.627 10.058 -3.186 1.00 0.00 H new ATOM 0 HG2 GLN A 542 11.024 9.474 -3.089 1.00 0.00 H new ATOM 0 HG3 GLN A 542 10.615 7.777 -2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 542 11.614 7.229 -4.951 1.00 0.00 H new ATOM 0 HE22 GLN A 542 10.902 7.735 -6.487 1.00 0.00 H new ATOM 663 N SER A 543 7.444 10.219 0.378 1.00 0.00 N ATOM 664 CA SER A 543 6.165 10.693 0.872 1.00 0.00 C ATOM 665 C SER A 543 5.998 12.167 0.532 1.00 0.00 C ATOM 666 O SER A 543 5.031 12.556 -0.125 1.00 0.00 O ATOM 667 CB SER A 543 6.063 10.477 2.382 1.00 0.00 C ATOM 668 OG SER A 543 6.231 9.109 2.707 1.00 0.00 O ATOM 0 H SER A 543 8.240 10.441 0.976 1.00 0.00 H new ATOM 0 HA SER A 543 5.367 10.126 0.392 1.00 0.00 H new ATOM 0 HB2 SER A 543 6.821 11.072 2.891 1.00 0.00 H new ATOM 0 HB3 SER A 543 5.093 10.824 2.739 1.00 0.00 H new ATOM 0 HG SER A 543 6.482 9.025 3.651 1.00 0.00 H new ATOM 674 N ALA A 544 6.967 12.972 0.954 1.00 0.00 N ATOM 675 CA ALA A 544 6.944 14.406 0.712 1.00 0.00 C ATOM 676 C ALA A 544 8.282 15.026 1.100 1.00 0.00 C ATOM 677 O ALA A 544 9.248 14.898 0.323 1.00 0.00 O ATOM 678 CB ALA A 544 5.810 15.061 1.490 1.00 0.00 C ATOM 679 OXT ALA A 544 8.366 15.626 2.194 1.00 0.00 O ATOM 0 H ALA A 544 7.785 12.649 1.470 1.00 0.00 H new ATOM 0 HA ALA A 544 6.774 14.576 -0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 544 5.808 16.134 1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 544 4.858 14.634 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 544 5.951 14.885 2.556 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.616 -5.806 -0.929 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.196 2.599 1.578 1.00 0.00 ZN