USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 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 520 LYS NZ :NH3+ 178:sc= 2.41 (180deg=1.14) USER MOD Set 1.2: A 542 GLN : amide:sc= 0.94 K(o=3.3,f=-10!) USER MOD Set 2.1: A 506 ASN : amide:sc= 2.41 K(o=3.6,f=-11!) USER MOD Set 2.2: A 531 LYS NZ :NH3+ -178:sc= 1.23 (180deg=0) USER MOD Single : A 500 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 502 GLN :FLIP amide:sc= -1.73 F(o=-4.3!,f=-1.7) 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= 0.864 K(o=0.86,f=-3.4!) USER MOD Single : A 522 ASN : amide:sc= 0.0314 X(o=0.031,f=-0.17) USER MOD Single : A 523 TYR OH : rot -161:sc= 1.24 USER MOD Single : A 525 SER OG : rot 70:sc= 1.23 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.56! C(o=-2.6!,f=-6.2!) USER MOD Single : A 534 LYS NZ :NH3+ 166:sc= -0.0452 (180deg=-0.235) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.113 F(o=-1.4!,f=-0.11) USER MOD Single : A 538 HIS : no HD1:sc= -2.59! C(o=-2.6!,f=-5!) USER MOD Single : A 543 SER OG : rot -39:sc= 0.0367 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -18.310 3.735 6.172 1.00 0.00 N ATOM 2 CA GLY A 498 -17.712 2.742 5.250 1.00 0.00 C ATOM 3 C GLY A 498 -16.738 3.380 4.287 1.00 0.00 C ATOM 4 O GLY A 498 -16.863 4.562 3.966 1.00 0.00 O ATOM 0 HA2 GLY A 498 -17.200 1.973 5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -18.504 2.245 4.689 1.00 0.00 H new ATOM 10 N ALA A 499 -15.771 2.603 3.826 1.00 0.00 N ATOM 11 CA ALA A 499 -14.749 3.106 2.924 1.00 0.00 C ATOM 12 C ALA A 499 -14.959 2.600 1.498 1.00 0.00 C ATOM 13 O ALA A 499 -15.079 1.398 1.263 1.00 0.00 O ATOM 14 CB ALA A 499 -13.368 2.716 3.430 1.00 0.00 C ATOM 0 H ALA A 499 -15.673 1.616 4.064 1.00 0.00 H new ATOM 0 HA ALA A 499 -14.827 4.193 2.901 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -12.609 3.098 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -13.210 3.141 4.421 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -13.294 1.630 3.485 1.00 0.00 H new ATOM 20 N MET A 500 -15.028 3.534 0.555 1.00 0.00 N ATOM 21 CA MET A 500 -15.116 3.205 -0.867 1.00 0.00 C ATOM 22 C MET A 500 -14.493 4.321 -1.701 1.00 0.00 C ATOM 23 O MET A 500 -14.734 4.439 -2.901 1.00 0.00 O ATOM 24 CB MET A 500 -16.576 2.982 -1.288 1.00 0.00 C ATOM 25 CG MET A 500 -17.455 4.221 -1.182 1.00 0.00 C ATOM 26 SD MET A 500 -19.126 3.938 -1.807 1.00 0.00 S ATOM 27 CE MET A 500 -19.850 5.561 -1.570 1.00 0.00 C ATOM 0 H MET A 500 -15.025 4.535 0.751 1.00 0.00 H new ATOM 0 HA MET A 500 -14.566 2.280 -1.040 1.00 0.00 H new ATOM 0 HB2 MET A 500 -16.594 2.625 -2.318 1.00 0.00 H new ATOM 0 HB3 MET A 500 -17.004 2.193 -0.669 1.00 0.00 H new ATOM 0 HG2 MET A 500 -17.509 4.537 -0.140 1.00 0.00 H new ATOM 0 HG3 MET A 500 -16.995 5.037 -1.739 1.00 0.00 H new ATOM 0 HE1 MET A 500 -20.886 5.550 -1.909 1.00 0.00 H new ATOM 0 HE2 MET A 500 -19.817 5.823 -0.512 1.00 0.00 H new ATOM 0 HE3 MET A 500 -19.288 6.298 -2.144 1.00 0.00 H new ATOM 37 N GLU A 501 -13.679 5.134 -1.047 1.00 0.00 N ATOM 38 CA GLU A 501 -13.084 6.310 -1.669 1.00 0.00 C ATOM 39 C GLU A 501 -11.623 6.064 -2.027 1.00 0.00 C ATOM 40 O GLU A 501 -10.946 6.932 -2.579 1.00 0.00 O ATOM 41 CB GLU A 501 -13.207 7.500 -0.725 1.00 0.00 C ATOM 42 CG GLU A 501 -12.477 7.316 0.592 1.00 0.00 C ATOM 43 CD GLU A 501 -12.860 8.368 1.606 1.00 0.00 C ATOM 44 OE1 GLU A 501 -12.378 9.512 1.490 1.00 0.00 O ATOM 45 OE2 GLU A 501 -13.671 8.061 2.507 1.00 0.00 O ATOM 0 H GLU A 501 -13.411 4.999 -0.072 1.00 0.00 H new ATOM 0 HA GLU A 501 -13.619 6.524 -2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -12.819 8.389 -1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -14.262 7.683 -0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -12.699 6.328 0.994 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -11.402 7.355 0.418 1.00 0.00 H new ATOM 52 N GLN A 502 -11.150 4.876 -1.700 1.00 0.00 N ATOM 53 CA GLN A 502 -9.760 4.506 -1.889 1.00 0.00 C ATOM 54 C GLN A 502 -9.677 3.041 -2.283 1.00 0.00 C ATOM 55 O GLN A 502 -10.499 2.233 -1.845 1.00 0.00 O ATOM 56 CB GLN A 502 -8.946 4.769 -0.609 1.00 0.00 C ATOM 57 CG GLN A 502 -9.290 3.873 0.582 1.00 0.00 C ATOM 58 CD GLN A 502 -10.682 4.098 1.146 1.00 0.00 C ATOM 59 OE1 GLN A 502 -11.654 3.341 0.658 1.00 0.00 O flip ATOM 60 NE2 GLN A 502 -10.882 4.937 2.020 1.00 0.00 N flip ATOM 0 H GLN A 502 -11.723 4.136 -1.293 1.00 0.00 H new ATOM 0 HA GLN A 502 -9.335 5.117 -2.686 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.888 4.647 -0.840 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -9.090 5.808 -0.314 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.197 2.831 0.277 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.558 4.040 1.372 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -10.109 5.502 2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -11.821 5.069 2.395 1.00 0.00 H new ATOM 69 N SER A 503 -8.700 2.699 -3.105 1.00 0.00 N ATOM 70 CA SER A 503 -8.580 1.342 -3.609 1.00 0.00 C ATOM 71 C SER A 503 -7.204 0.748 -3.333 1.00 0.00 C ATOM 72 O SER A 503 -6.183 1.416 -3.478 1.00 0.00 O ATOM 73 CB SER A 503 -8.873 1.318 -5.110 1.00 0.00 C ATOM 74 OG SER A 503 -10.221 1.666 -5.365 1.00 0.00 O ATOM 0 H SER A 503 -7.980 3.341 -3.437 1.00 0.00 H new ATOM 0 HA SER A 503 -9.310 0.728 -3.082 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.210 2.012 -5.626 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.667 0.325 -5.509 1.00 0.00 H new ATOM 0 HG SER A 503 -10.387 1.646 -6.331 1.00 0.00 H new ATOM 80 N CYS A 504 -7.202 -0.515 -2.925 1.00 0.00 N ATOM 81 CA CYS A 504 -5.975 -1.252 -2.691 1.00 0.00 C ATOM 82 C CYS A 504 -5.181 -1.309 -3.980 1.00 0.00 C ATOM 83 O CYS A 504 -5.711 -1.690 -5.027 1.00 0.00 O ATOM 84 CB CYS A 504 -6.295 -2.675 -2.220 1.00 0.00 C ATOM 85 SG CYS A 504 -4.834 -3.702 -1.824 1.00 0.00 S ATOM 0 H CYS A 504 -8.051 -1.053 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.393 -0.750 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.929 -2.615 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.875 -3.177 -2.995 1.00 0.00 H new ATOM 90 N VAL A 505 -3.924 -0.913 -3.903 1.00 0.00 N ATOM 91 CA VAL A 505 -3.044 -0.932 -5.058 1.00 0.00 C ATOM 92 C VAL A 505 -2.839 -2.364 -5.565 1.00 0.00 C ATOM 93 O VAL A 505 -2.325 -2.579 -6.662 1.00 0.00 O ATOM 94 CB VAL A 505 -1.686 -0.270 -4.723 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.874 -1.126 -3.761 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.899 0.036 -5.990 1.00 0.00 C ATOM 0 H VAL A 505 -3.487 -0.572 -3.047 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.517 -0.356 -5.853 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.893 0.676 -4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.074 -0.633 -3.546 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.431 -1.260 -2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.682 -2.099 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.051 0.501 -5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.711 -0.890 -6.534 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.473 0.716 -6.619 1.00 0.00 H new ATOM 106 N ASN A 506 -3.260 -3.345 -4.771 1.00 0.00 N ATOM 107 CA ASN A 506 -3.172 -4.734 -5.183 1.00 0.00 C ATOM 108 C ASN A 506 -4.543 -5.273 -5.589 1.00 0.00 C ATOM 109 O ASN A 506 -4.641 -6.111 -6.486 1.00 0.00 O ATOM 110 CB ASN A 506 -2.565 -5.592 -4.062 1.00 0.00 C ATOM 111 CG ASN A 506 -2.452 -7.059 -4.437 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.507 -7.468 -5.110 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.387 -7.871 -3.972 1.00 0.00 N ATOM 0 H ASN A 506 -3.662 -3.201 -3.845 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.517 -4.787 -6.053 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.576 -5.208 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.178 -5.497 -3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.338 -8.871 -4.168 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.157 -7.497 -3.417 1.00 0.00 H new ATOM 120 N CYS A 507 -5.604 -4.765 -4.962 1.00 0.00 N ATOM 121 CA CYS A 507 -6.940 -5.308 -5.191 1.00 0.00 C ATOM 122 C CYS A 507 -7.930 -4.250 -5.687 1.00 0.00 C ATOM 123 O CYS A 507 -8.117 -4.087 -6.893 1.00 0.00 O ATOM 124 CB CYS A 507 -7.463 -5.951 -3.912 1.00 0.00 C ATOM 125 SG CYS A 507 -6.222 -6.956 -3.050 1.00 0.00 S ATOM 0 H CYS A 507 -5.565 -3.989 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.853 -6.058 -5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.817 -5.169 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.322 -6.577 -4.154 1.00 0.00 H new ATOM 130 N GLY A 508 -8.558 -3.532 -4.758 1.00 0.00 N ATOM 131 CA GLY A 508 -9.597 -2.590 -5.133 1.00 0.00 C ATOM 132 C GLY A 508 -10.145 -1.801 -3.954 1.00 0.00 C ATOM 133 O GLY A 508 -9.496 -1.708 -2.915 1.00 0.00 O ATOM 0 H GLY A 508 -8.366 -3.586 -3.758 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -9.199 -1.896 -5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.414 -3.131 -5.611 1.00 0.00 H new ATOM 137 N ARG A 509 -11.354 -1.260 -4.124 1.00 0.00 N ATOM 138 CA ARG A 509 -12.001 -0.350 -3.154 1.00 0.00 C ATOM 139 C ARG A 509 -12.048 -0.871 -1.719 1.00 0.00 C ATOM 140 O ARG A 509 -12.373 -0.120 -0.798 1.00 0.00 O ATOM 141 CB ARG A 509 -13.434 -0.094 -3.595 1.00 0.00 C ATOM 142 CG ARG A 509 -13.566 0.610 -4.927 1.00 0.00 C ATOM 143 CD ARG A 509 -14.939 0.364 -5.520 1.00 0.00 C ATOM 144 NE ARG A 509 -16.013 0.654 -4.568 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.021 1.487 -4.816 1.00 0.00 C ATOM 146 NH1 ARG A 509 -17.051 2.178 -5.951 1.00 0.00 N ATOM 147 NH2 ARG A 509 -17.994 1.637 -3.926 1.00 0.00 N ATOM 0 H ARG A 509 -11.926 -1.440 -4.949 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.388 0.552 -3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.960 -1.047 -3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.934 0.503 -2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.405 1.680 -4.798 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -12.797 0.253 -5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.066 0.984 -6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.013 -0.674 -5.843 1.00 0.00 H new ATOM 0 HE ARG A 509 -15.987 0.190 -3.660 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -16.301 2.070 -6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -17.824 2.816 -6.139 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -17.970 1.114 -3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -18.766 2.276 -4.117 1.00 0.00 H new ATOM 161 N GLU A 510 -11.738 -2.137 -1.527 1.00 0.00 N ATOM 162 CA GLU A 510 -11.710 -2.726 -0.197 1.00 0.00 C ATOM 163 C GLU A 510 -10.573 -2.135 0.654 1.00 0.00 C ATOM 164 O GLU A 510 -10.397 -2.509 1.813 1.00 0.00 O ATOM 165 CB GLU A 510 -11.607 -4.252 -0.296 1.00 0.00 C ATOM 166 CG GLU A 510 -11.828 -4.970 1.026 1.00 0.00 C ATOM 167 CD GLU A 510 -12.223 -6.416 0.846 1.00 0.00 C ATOM 168 OE1 GLU A 510 -11.433 -7.188 0.270 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.332 -6.791 1.285 1.00 0.00 O ATOM 0 H GLU A 510 -11.500 -2.784 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.644 -2.481 0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.339 -4.610 -1.020 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.622 -4.516 -0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -10.915 -4.918 1.620 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -12.605 -4.453 1.590 1.00 0.00 H new ATOM 176 N ALA A 511 -9.790 -1.237 0.057 1.00 0.00 N ATOM 177 CA ALA A 511 -8.709 -0.547 0.758 1.00 0.00 C ATOM 178 C ALA A 511 -9.169 0.053 2.084 1.00 0.00 C ATOM 179 O ALA A 511 -9.997 0.963 2.119 1.00 0.00 O ATOM 180 CB ALA A 511 -8.119 0.541 -0.117 1.00 0.00 C ATOM 0 H ALA A 511 -9.887 -0.968 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 511 -7.947 -1.294 0.978 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.316 1.045 0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.722 0.098 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.894 1.264 -0.371 1.00 0.00 H new ATOM 186 N MET A 512 -8.603 -0.457 3.169 1.00 0.00 N ATOM 187 CA MET A 512 -8.945 -0.005 4.509 1.00 0.00 C ATOM 188 C MET A 512 -7.704 0.478 5.247 1.00 0.00 C ATOM 189 O MET A 512 -7.798 1.263 6.191 1.00 0.00 O ATOM 190 CB MET A 512 -9.595 -1.139 5.310 1.00 0.00 C ATOM 191 CG MET A 512 -10.871 -1.681 4.690 1.00 0.00 C ATOM 192 SD MET A 512 -12.211 -0.479 4.678 1.00 0.00 S ATOM 193 CE MET A 512 -13.406 -1.331 3.655 1.00 0.00 C ATOM 0 H MET A 512 -7.897 -1.193 3.145 1.00 0.00 H new ATOM 0 HA MET A 512 -9.650 0.821 4.412 1.00 0.00 H new ATOM 0 HB2 MET A 512 -8.879 -1.954 5.413 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.816 -0.780 6.315 1.00 0.00 H new ATOM 0 HG2 MET A 512 -10.666 -1.998 3.668 1.00 0.00 H new ATOM 0 HG3 MET A 512 -11.189 -2.566 5.241 1.00 0.00 H new ATOM 0 HE1 MET A 512 -14.299 -0.715 3.549 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.975 -1.518 2.671 1.00 0.00 H new ATOM 0 HE3 MET A 512 -13.672 -2.280 4.120 1.00 0.00 H new ATOM 203 N SER A 513 -6.536 0.011 4.818 1.00 0.00 N ATOM 204 CA SER A 513 -5.305 0.313 5.533 1.00 0.00 C ATOM 205 C SER A 513 -4.274 0.975 4.617 1.00 0.00 C ATOM 206 O SER A 513 -4.279 0.776 3.404 1.00 0.00 O ATOM 207 CB SER A 513 -4.732 -0.958 6.165 1.00 0.00 C ATOM 208 OG SER A 513 -5.700 -1.603 6.979 1.00 0.00 O ATOM 0 H SER A 513 -6.418 -0.571 3.989 1.00 0.00 H new ATOM 0 HA SER A 513 -5.542 1.022 6.326 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.398 -1.639 5.382 1.00 0.00 H new ATOM 0 HB3 SER A 513 -3.857 -0.708 6.764 1.00 0.00 H new ATOM 0 HG SER A 513 -5.311 -2.413 7.370 1.00 0.00 H new ATOM 214 N GLU A 514 -3.401 1.770 5.212 1.00 0.00 N ATOM 215 CA GLU A 514 -2.344 2.448 4.477 1.00 0.00 C ATOM 216 C GLU A 514 -0.984 1.875 4.863 1.00 0.00 C ATOM 217 O GLU A 514 -0.862 1.172 5.873 1.00 0.00 O ATOM 218 CB GLU A 514 -2.369 3.951 4.776 1.00 0.00 C ATOM 219 CG GLU A 514 -2.196 4.280 6.249 1.00 0.00 C ATOM 220 CD GLU A 514 -2.053 5.764 6.511 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.240 6.570 5.570 1.00 0.00 O ATOM 222 OE2 GLU A 514 -1.754 6.135 7.664 1.00 0.00 O ATOM 0 H GLU A 514 -3.404 1.964 6.213 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.510 2.293 3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.577 4.439 4.208 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.315 4.367 4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.054 3.900 6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.315 3.763 6.630 1.00 0.00 H new ATOM 229 N CYS A 515 0.025 2.159 4.056 1.00 0.00 N ATOM 230 CA CYS A 515 1.393 1.799 4.383 1.00 0.00 C ATOM 231 C CYS A 515 1.946 2.759 5.425 1.00 0.00 C ATOM 232 O CYS A 515 1.857 3.976 5.285 1.00 0.00 O ATOM 233 CB CYS A 515 2.287 1.824 3.138 1.00 0.00 C ATOM 234 SG CYS A 515 4.068 1.991 3.510 1.00 0.00 S ATOM 0 H CYS A 515 -0.080 2.641 3.163 1.00 0.00 H new ATOM 0 HA CYS A 515 1.388 0.785 4.782 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.129 0.907 2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.980 2.652 2.499 1.00 0.00 H new ATOM 239 N THR A 516 2.465 2.198 6.512 1.00 0.00 N ATOM 240 CA THR A 516 3.236 2.962 7.466 1.00 0.00 C ATOM 241 C THR A 516 4.634 3.181 6.903 1.00 0.00 C ATOM 242 O THR A 516 5.359 2.227 6.627 1.00 0.00 O ATOM 243 CB THR A 516 3.325 2.229 8.817 1.00 0.00 C ATOM 244 OG1 THR A 516 2.013 1.840 9.242 1.00 0.00 O ATOM 245 CG2 THR A 516 3.958 3.114 9.878 1.00 0.00 C ATOM 0 H THR A 516 2.361 1.211 6.748 1.00 0.00 H new ATOM 0 HA THR A 516 2.744 3.920 7.635 1.00 0.00 H new ATOM 0 HB THR A 516 3.950 1.346 8.685 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.073 1.372 10.101 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.008 2.571 10.822 1.00 0.00 H new ATOM 0 HG22 THR A 516 4.964 3.393 9.566 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.356 4.013 10.008 1.00 0.00 H new ATOM 253 N GLY A 517 5.010 4.431 6.741 1.00 0.00 N ATOM 254 CA GLY A 517 6.238 4.740 6.049 1.00 0.00 C ATOM 255 C GLY A 517 6.007 5.751 4.957 1.00 0.00 C ATOM 256 O GLY A 517 6.679 6.783 4.906 1.00 0.00 O ATOM 0 H GLY A 517 4.488 5.241 7.076 1.00 0.00 H new ATOM 0 HA2 GLY A 517 6.971 5.127 6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.657 3.829 5.622 1.00 0.00 H new ATOM 260 N CYS A 518 5.040 5.477 4.089 1.00 0.00 N ATOM 261 CA CYS A 518 4.650 6.450 3.092 1.00 0.00 C ATOM 262 C CYS A 518 3.133 6.495 2.999 1.00 0.00 C ATOM 263 O CYS A 518 2.466 5.480 3.167 1.00 0.00 O ATOM 264 CB CYS A 518 5.263 6.113 1.731 1.00 0.00 C ATOM 265 SG CYS A 518 4.452 4.717 0.877 1.00 0.00 S ATOM 0 H CYS A 518 4.521 4.599 4.060 1.00 0.00 H new ATOM 0 HA CYS A 518 5.022 7.431 3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.212 6.995 1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.319 5.878 1.867 1.00 0.00 H new ATOM 270 N HIS A 519 2.582 7.661 2.733 1.00 0.00 N ATOM 271 CA HIS A 519 1.138 7.788 2.635 1.00 0.00 C ATOM 272 C HIS A 519 0.731 8.036 1.196 1.00 0.00 C ATOM 273 O HIS A 519 -0.315 8.628 0.929 1.00 0.00 O ATOM 274 CB HIS A 519 0.620 8.914 3.531 1.00 0.00 C ATOM 275 CG HIS A 519 0.945 8.736 4.980 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.098 8.123 5.878 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.029 9.121 5.692 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.646 8.145 7.079 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.820 8.745 6.995 1.00 0.00 N ATOM 0 H HIS A 519 3.102 8.526 2.582 1.00 0.00 H new ATOM 0 HA HIS A 519 0.693 6.853 2.976 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.040 9.860 3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.462 8.986 3.418 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.809 7.716 5.651 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.899 9.631 5.306 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.208 7.740 7.979 1.00 0.00 H new ATOM 288 N LYS A 520 1.557 7.593 0.259 1.00 0.00 N ATOM 289 CA LYS A 520 1.279 7.824 -1.145 1.00 0.00 C ATOM 290 C LYS A 520 0.398 6.734 -1.738 1.00 0.00 C ATOM 291 O LYS A 520 -0.330 6.987 -2.697 1.00 0.00 O ATOM 292 CB LYS A 520 2.574 7.951 -1.953 1.00 0.00 C ATOM 293 CG LYS A 520 3.520 6.765 -1.830 1.00 0.00 C ATOM 294 CD LYS A 520 4.682 6.885 -2.809 1.00 0.00 C ATOM 295 CE LYS A 520 5.423 8.200 -2.634 1.00 0.00 C ATOM 296 NZ LYS A 520 6.277 8.524 -3.805 1.00 0.00 N ATOM 0 H LYS A 520 2.417 7.077 0.446 1.00 0.00 H new ATOM 0 HA LYS A 520 0.734 8.766 -1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.319 8.087 -3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.099 8.851 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.903 6.706 -0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.975 5.840 -2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.372 6.055 -2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.308 6.810 -3.830 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.702 9.003 -2.479 1.00 0.00 H new ATOM 0 HE3 LYS A 520 6.042 8.150 -1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.736 9.445 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 7.004 7.789 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 5.690 8.565 -4.662 1.00 0.00 H new ATOM 310 N VAL A 521 0.444 5.524 -1.187 1.00 0.00 N ATOM 311 CA VAL A 521 -0.355 4.422 -1.706 1.00 0.00 C ATOM 312 C VAL A 521 -1.164 3.783 -0.582 1.00 0.00 C ATOM 313 O VAL A 521 -0.813 3.901 0.593 1.00 0.00 O ATOM 314 CB VAL A 521 0.516 3.338 -2.382 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.240 3.904 -3.596 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.507 2.742 -1.391 1.00 0.00 C ATOM 0 H VAL A 521 1.025 5.284 -0.384 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.023 4.840 -2.460 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.143 2.540 -2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.846 3.123 -4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.509 4.268 -4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.883 4.727 -3.285 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.108 1.982 -1.890 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.159 3.528 -1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.964 2.288 -0.562 1.00 0.00 H new ATOM 326 N ASN A 522 -2.250 3.119 -0.945 1.00 0.00 N ATOM 327 CA ASN A 522 -3.111 2.483 0.043 1.00 0.00 C ATOM 328 C ASN A 522 -3.377 1.026 -0.308 1.00 0.00 C ATOM 329 O ASN A 522 -3.344 0.630 -1.476 1.00 0.00 O ATOM 330 CB ASN A 522 -4.436 3.242 0.212 1.00 0.00 C ATOM 331 CG ASN A 522 -4.800 4.095 -0.987 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.499 5.289 -1.028 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.429 3.492 -1.977 1.00 0.00 N ATOM 0 H ASN A 522 -2.556 3.006 -1.911 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.580 2.515 0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.236 2.525 0.394 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.371 3.878 1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.683 4.016 -2.814 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.661 2.501 -1.906 1.00 0.00 H new ATOM 340 N TYR A 523 -3.644 0.240 0.725 1.00 0.00 N ATOM 341 CA TYR A 523 -3.861 -1.193 0.585 1.00 0.00 C ATOM 342 C TYR A 523 -5.200 -1.566 1.205 1.00 0.00 C ATOM 343 O TYR A 523 -5.904 -0.705 1.727 1.00 0.00 O ATOM 344 CB TYR A 523 -2.749 -1.981 1.285 1.00 0.00 C ATOM 345 CG TYR A 523 -1.354 -1.728 0.750 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.576 -0.690 1.244 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.810 -2.545 -0.233 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.702 -0.470 0.769 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.471 -2.334 -0.706 1.00 0.00 C ATOM 350 CZ TYR A 523 1.222 -1.297 -0.201 1.00 0.00 C ATOM 351 OH TYR A 523 2.501 -1.085 -0.662 1.00 0.00 O ATOM 0 H TYR A 523 -3.716 0.578 1.685 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.856 -1.441 -0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.765 -1.738 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -2.968 -3.045 1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -0.976 -0.044 2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.397 -3.358 -0.634 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.291 0.348 1.157 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.881 -2.980 -1.468 1.00 0.00 H new ATOM 0 HH TYR A 523 2.616 -1.535 -1.525 1.00 0.00 H new ATOM 361 N CYS A 524 -5.531 -2.847 1.195 1.00 0.00 N ATOM 362 CA CYS A 524 -6.812 -3.286 1.720 1.00 0.00 C ATOM 363 C CYS A 524 -6.599 -4.212 2.904 1.00 0.00 C ATOM 364 O CYS A 524 -7.453 -4.328 3.781 1.00 0.00 O ATOM 365 CB CYS A 524 -7.652 -3.977 0.642 1.00 0.00 C ATOM 366 SG CYS A 524 -7.199 -5.707 0.313 1.00 0.00 S ATOM 0 H CYS A 524 -4.937 -3.593 0.833 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.362 -2.405 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.700 -3.941 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.564 -3.411 -0.285 1.00 0.00 H new ATOM 371 N SER A 525 -5.445 -4.859 2.926 1.00 0.00 N ATOM 372 CA SER A 525 -5.098 -5.784 3.980 1.00 0.00 C ATOM 373 C SER A 525 -3.607 -5.666 4.269 1.00 0.00 C ATOM 374 O SER A 525 -2.858 -5.133 3.445 1.00 0.00 O ATOM 375 CB SER A 525 -5.441 -7.211 3.546 1.00 0.00 C ATOM 376 OG SER A 525 -6.772 -7.292 3.058 1.00 0.00 O ATOM 0 H SER A 525 -4.725 -4.754 2.211 1.00 0.00 H new ATOM 0 HA SER A 525 -5.662 -5.549 4.883 1.00 0.00 H new ATOM 0 HB2 SER A 525 -4.746 -7.536 2.771 1.00 0.00 H new ATOM 0 HB3 SER A 525 -5.318 -7.890 4.390 1.00 0.00 H new ATOM 0 HG SER A 525 -6.833 -6.830 2.196 1.00 0.00 H new ATOM 382 N THR A 526 -3.174 -6.156 5.420 1.00 0.00 N ATOM 383 CA THR A 526 -1.760 -6.141 5.759 1.00 0.00 C ATOM 384 C THR A 526 -0.984 -7.067 4.822 1.00 0.00 C ATOM 385 O THR A 526 0.199 -6.852 4.550 1.00 0.00 O ATOM 386 CB THR A 526 -1.539 -6.572 7.223 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.365 -5.788 8.095 1.00 0.00 O ATOM 388 CG2 THR A 526 -0.084 -6.411 7.630 1.00 0.00 C ATOM 0 H THR A 526 -3.778 -6.567 6.132 1.00 0.00 H new ATOM 0 HA THR A 526 -1.394 -5.121 5.641 1.00 0.00 H new ATOM 0 HB THR A 526 -1.808 -7.625 7.306 1.00 0.00 H new ATOM 0 HG1 THR A 526 -2.220 -6.069 9.023 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.040 -6.723 8.667 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.544 -7.028 6.988 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.209 -5.366 7.528 1.00 0.00 H new ATOM 396 N PHE A 527 -1.674 -8.082 4.308 1.00 0.00 N ATOM 397 CA PHE A 527 -1.080 -9.011 3.361 1.00 0.00 C ATOM 398 C PHE A 527 -0.607 -8.288 2.109 1.00 0.00 C ATOM 399 O PHE A 527 0.524 -8.481 1.681 1.00 0.00 O ATOM 400 CB PHE A 527 -2.087 -10.103 2.985 1.00 0.00 C ATOM 401 CG PHE A 527 -1.697 -10.885 1.759 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.610 -11.745 1.778 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.420 -10.751 0.583 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.252 -12.453 0.648 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.066 -11.458 -0.548 1.00 0.00 C ATOM 406 CZ PHE A 527 -0.980 -12.310 -0.516 1.00 0.00 C ATOM 0 H PHE A 527 -2.649 -8.279 4.535 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.215 -9.471 3.839 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.196 -10.790 3.824 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.062 -9.645 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.037 -11.862 2.686 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.270 -10.086 0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.598 -13.119 0.675 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.638 -11.345 -1.457 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.701 -12.864 -1.400 1.00 0.00 H new ATOM 416 N CYS A 528 -1.456 -7.440 1.536 1.00 0.00 N ATOM 417 CA CYS A 528 -1.105 -6.735 0.313 1.00 0.00 C ATOM 418 C CYS A 528 0.077 -5.809 0.558 1.00 0.00 C ATOM 419 O CYS A 528 0.936 -5.649 -0.303 1.00 0.00 O ATOM 420 CB CYS A 528 -2.305 -5.963 -0.208 1.00 0.00 C ATOM 421 SG CYS A 528 -3.809 -6.973 -0.254 1.00 0.00 S ATOM 0 H CYS A 528 -2.386 -7.227 1.898 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.812 -7.462 -0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.475 -5.091 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.088 -5.593 -1.210 1.00 0.00 H new ATOM 426 N GLN A 529 0.117 -5.218 1.750 1.00 0.00 N ATOM 427 CA GLN A 529 1.213 -4.338 2.137 1.00 0.00 C ATOM 428 C GLN A 529 2.537 -5.099 2.091 1.00 0.00 C ATOM 429 O GLN A 529 3.527 -4.628 1.532 1.00 0.00 O ATOM 430 CB GLN A 529 0.968 -3.784 3.553 1.00 0.00 C ATOM 431 CG GLN A 529 2.231 -3.365 4.289 1.00 0.00 C ATOM 432 CD GLN A 529 2.642 -1.949 3.977 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.243 -1.022 4.672 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.435 -1.770 2.933 1.00 0.00 N ATOM 0 H GLN A 529 -0.600 -5.334 2.466 1.00 0.00 H new ATOM 0 HA GLN A 529 1.263 -3.505 1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.300 -2.925 3.484 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.453 -4.542 4.143 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.071 -3.465 5.363 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.043 -4.042 4.023 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.743 -2.572 2.383 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.739 -0.830 2.679 1.00 0.00 H new ATOM 443 N ARG A 530 2.534 -6.273 2.707 1.00 0.00 N ATOM 444 CA ARG A 530 3.716 -7.121 2.785 1.00 0.00 C ATOM 445 C ARG A 530 4.016 -7.793 1.438 1.00 0.00 C ATOM 446 O ARG A 530 5.171 -7.986 1.069 1.00 0.00 O ATOM 447 CB ARG A 530 3.508 -8.146 3.899 1.00 0.00 C ATOM 448 CG ARG A 530 4.573 -9.217 4.015 1.00 0.00 C ATOM 449 CD ARG A 530 4.232 -10.140 5.171 1.00 0.00 C ATOM 450 NE ARG A 530 5.127 -11.285 5.277 1.00 0.00 N ATOM 451 CZ ARG A 530 5.390 -11.907 6.424 1.00 0.00 C ATOM 452 NH1 ARG A 530 4.920 -11.427 7.571 1.00 0.00 N ATOM 453 NH2 ARG A 530 6.148 -12.993 6.430 1.00 0.00 N ATOM 0 H ARG A 530 1.712 -6.665 3.167 1.00 0.00 H new ATOM 0 HA ARG A 530 4.588 -6.510 3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.448 -7.615 4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.545 -8.633 3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.636 -9.785 3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.549 -8.760 4.176 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.266 -9.573 6.102 1.00 0.00 H new ATOM 0 HD3 ARG A 530 3.209 -10.497 5.052 1.00 0.00 H new ATOM 0 HE ARG A 530 5.576 -11.628 4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 530 4.355 -10.578 7.575 1.00 0.00 H new ATOM 0 HH12 ARG A 530 5.125 -11.908 8.447 1.00 0.00 H new ATOM 0 HH21 ARG A 530 6.530 -13.353 5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 530 6.349 -13.469 7.309 1.00 0.00 H new ATOM 467 N LYS A 531 2.965 -8.140 0.711 1.00 0.00 N ATOM 468 CA LYS A 531 3.093 -8.782 -0.595 1.00 0.00 C ATOM 469 C LYS A 531 3.742 -7.838 -1.607 1.00 0.00 C ATOM 470 O LYS A 531 4.620 -8.233 -2.373 1.00 0.00 O ATOM 471 CB LYS A 531 1.705 -9.182 -1.094 1.00 0.00 C ATOM 472 CG LYS A 531 1.706 -9.854 -2.451 1.00 0.00 C ATOM 473 CD LYS A 531 0.374 -9.652 -3.154 1.00 0.00 C ATOM 474 CE LYS A 531 0.344 -10.350 -4.502 1.00 0.00 C ATOM 475 NZ LYS A 531 -0.953 -10.149 -5.199 1.00 0.00 N ATOM 0 H LYS A 531 2.001 -7.987 1.006 1.00 0.00 H new ATOM 0 HA LYS A 531 3.726 -9.663 -0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.249 -9.855 -0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.077 -8.292 -1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.511 -9.447 -3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 531 1.903 -10.920 -2.334 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -0.431 -10.035 -2.527 1.00 0.00 H new ATOM 0 HD3 LYS A 531 0.192 -8.586 -3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.154 -9.971 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.520 -11.417 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -0.947 -10.668 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -1.727 -10.502 -4.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -1.094 -9.135 -5.385 1.00 0.00 H new ATOM 489 N ASP A 532 3.294 -6.591 -1.582 1.00 0.00 N ATOM 490 CA ASP A 532 3.790 -5.539 -2.466 1.00 0.00 C ATOM 491 C ASP A 532 5.150 -5.023 -2.010 1.00 0.00 C ATOM 492 O ASP A 532 5.837 -4.311 -2.740 1.00 0.00 O ATOM 493 CB ASP A 532 2.772 -4.397 -2.466 1.00 0.00 C ATOM 494 CG ASP A 532 3.111 -3.287 -3.444 1.00 0.00 C ATOM 495 OD1 ASP A 532 3.262 -3.576 -4.654 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.207 -2.116 -3.018 1.00 0.00 O ATOM 0 H ASP A 532 2.567 -6.275 -0.940 1.00 0.00 H new ATOM 0 HA ASP A 532 3.915 -5.944 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.788 -4.797 -2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.706 -3.979 -1.462 1.00 0.00 H new ATOM 501 N TRP A 533 5.555 -5.444 -0.818 1.00 0.00 N ATOM 502 CA TRP A 533 6.775 -4.949 -0.181 1.00 0.00 C ATOM 503 C TRP A 533 8.017 -5.229 -1.021 1.00 0.00 C ATOM 504 O TRP A 533 9.007 -4.516 -0.939 1.00 0.00 O ATOM 505 CB TRP A 533 6.947 -5.566 1.207 1.00 0.00 C ATOM 506 CG TRP A 533 8.104 -4.982 1.960 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.268 -5.610 2.298 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.216 -3.636 2.444 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.096 -4.739 2.960 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.475 -3.523 3.063 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.376 -2.516 2.412 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.913 -2.337 3.646 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.811 -1.341 2.994 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.073 -1.258 3.600 1.00 0.00 C ATOM 0 H TRP A 533 5.050 -6.136 -0.265 1.00 0.00 H new ATOM 0 HA TRP A 533 6.667 -3.868 -0.090 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.033 -5.418 1.782 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.090 -6.642 1.107 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.503 -6.641 2.077 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.025 -4.962 3.318 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.406 -2.570 1.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.882 -2.271 4.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.169 -0.473 2.982 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.388 -0.323 4.039 1.00 0.00 H new ATOM 525 N LYS A 534 7.956 -6.256 -1.840 1.00 0.00 N ATOM 526 CA LYS A 534 9.112 -6.675 -2.620 1.00 0.00 C ATOM 527 C LYS A 534 9.446 -5.635 -3.688 1.00 0.00 C ATOM 528 O LYS A 534 10.618 -5.436 -4.013 1.00 0.00 O ATOM 529 CB LYS A 534 8.877 -8.056 -3.226 1.00 0.00 C ATOM 530 CG LYS A 534 8.647 -9.123 -2.172 1.00 0.00 C ATOM 531 CD LYS A 534 8.201 -10.438 -2.782 1.00 0.00 C ATOM 532 CE LYS A 534 7.998 -11.499 -1.713 1.00 0.00 C ATOM 533 NZ LYS A 534 6.983 -11.089 -0.704 1.00 0.00 N ATOM 0 H LYS A 534 7.119 -6.821 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 534 9.974 -6.750 -1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 534 8.014 -8.015 -3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.737 -8.332 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.566 -9.279 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.893 -8.777 -1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.272 -10.290 -3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 534 8.946 -10.780 -3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 534 7.686 -12.432 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 534 8.946 -11.696 -1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 6.701 -11.916 -0.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.389 -10.364 -0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 6.149 -10.700 -1.189 1.00 0.00 H new ATOM 547 N ASP A 535 8.442 -4.961 -4.220 1.00 0.00 N ATOM 548 CA ASP A 535 8.693 -3.820 -5.092 1.00 0.00 C ATOM 549 C ASP A 535 8.677 -2.547 -4.273 1.00 0.00 C ATOM 550 O ASP A 535 9.439 -1.621 -4.488 1.00 0.00 O ATOM 551 CB ASP A 535 7.617 -3.711 -6.167 1.00 0.00 C ATOM 552 CG ASP A 535 8.153 -3.214 -7.496 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.785 -2.138 -7.534 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.928 -3.893 -8.519 1.00 0.00 O ATOM 0 H ASP A 535 7.457 -5.177 -4.069 1.00 0.00 H new ATOM 0 HA ASP A 535 9.664 -3.962 -5.567 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.155 -4.688 -6.311 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.834 -3.036 -5.822 1.00 0.00 H new ATOM 559 N HIS A 536 7.790 -2.525 -3.317 1.00 0.00 N ATOM 560 CA HIS A 536 7.498 -1.325 -2.573 1.00 0.00 C ATOM 561 C HIS A 536 8.668 -0.897 -1.706 1.00 0.00 C ATOM 562 O HIS A 536 8.872 0.285 -1.507 1.00 0.00 O ATOM 563 CB HIS A 536 6.258 -1.540 -1.706 1.00 0.00 C ATOM 564 CG HIS A 536 5.698 -0.286 -1.124 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.161 0.729 -1.885 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.567 0.101 0.173 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.732 1.683 -1.050 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.950 1.338 0.198 1.00 0.00 N ATOM 0 H HIS A 536 7.247 -3.339 -3.029 1.00 0.00 H new ATOM 0 HA HIS A 536 7.311 -0.527 -3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.488 -2.025 -2.306 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.509 -2.224 -0.895 1.00 0.00 H new ATOM 0 HD1 HIS A 536 5.101 0.750 -2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.890 -0.462 1.036 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.270 2.609 -1.360 1.00 0.00 H new ATOM 576 N GLN A 537 9.434 -1.849 -1.193 1.00 0.00 N ATOM 577 CA GLN A 537 10.519 -1.521 -0.268 1.00 0.00 C ATOM 578 C GLN A 537 11.535 -0.562 -0.888 1.00 0.00 C ATOM 579 O GLN A 537 12.040 0.330 -0.207 1.00 0.00 O ATOM 580 CB GLN A 537 11.223 -2.784 0.222 1.00 0.00 C ATOM 581 CG GLN A 537 11.913 -3.565 -0.883 1.00 0.00 C ATOM 582 CD GLN A 537 12.488 -4.874 -0.394 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.665 -5.907 -0.386 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.652 -4.951 -0.004 1.00 0.00 N flip ATOM 0 H GLN A 537 9.330 -2.843 -1.395 1.00 0.00 H new ATOM 0 HA GLN A 537 10.062 -1.017 0.584 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.961 -2.509 0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.493 -3.430 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.200 -3.762 -1.684 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.712 -2.958 -1.309 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.253 -4.127 -0.028 1.00 0.00 H new ATOM 0 HE22 GLN A 537 14.016 -5.838 0.343 1.00 0.00 H new ATOM 593 N HIS A 538 11.834 -0.728 -2.172 1.00 0.00 N ATOM 594 CA HIS A 538 12.804 0.143 -2.820 1.00 0.00 C ATOM 595 C HIS A 538 12.175 1.482 -3.182 1.00 0.00 C ATOM 596 O HIS A 538 12.883 2.481 -3.332 1.00 0.00 O ATOM 597 CB HIS A 538 13.448 -0.520 -4.055 1.00 0.00 C ATOM 598 CG HIS A 538 12.586 -0.577 -5.285 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.500 0.483 -6.154 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.810 -1.582 -5.743 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.673 0.101 -7.111 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.229 -1.146 -6.907 1.00 0.00 N ATOM 0 H HIS A 538 11.427 -1.444 -2.774 1.00 0.00 H new ATOM 0 HA HIS A 538 13.605 0.323 -2.102 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.363 0.020 -4.299 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.739 -1.536 -3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.672 -2.548 -5.280 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.391 0.717 -7.952 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.585 -1.669 -7.501 1.00 0.00 H new ATOM 610 N ILE A 539 10.853 1.519 -3.308 1.00 0.00 N ATOM 611 CA ILE A 539 10.181 2.768 -3.623 1.00 0.00 C ATOM 612 C ILE A 539 9.864 3.528 -2.333 1.00 0.00 C ATOM 613 O ILE A 539 10.093 4.735 -2.238 1.00 0.00 O ATOM 614 CB ILE A 539 8.900 2.530 -4.491 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.618 2.356 -3.665 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.093 1.320 -5.386 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.881 3.654 -3.395 1.00 0.00 C ATOM 0 H ILE A 539 10.237 0.713 -3.199 1.00 0.00 H new ATOM 0 HA ILE A 539 10.851 3.382 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 539 8.769 3.432 -5.089 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.950 1.672 -4.189 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.871 1.888 -2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.196 1.164 -5.985 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.945 1.487 -6.045 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.277 0.439 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.987 3.449 -2.807 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.531 4.333 -2.843 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.595 4.114 -4.341 1.00 0.00 H new ATOM 629 N CYS A 540 9.333 2.803 -1.359 1.00 0.00 N ATOM 630 CA CYS A 540 8.973 3.368 -0.078 1.00 0.00 C ATOM 631 C CYS A 540 10.174 4.070 0.557 1.00 0.00 C ATOM 632 O CYS A 540 11.235 3.474 0.770 1.00 0.00 O ATOM 633 CB CYS A 540 8.482 2.255 0.844 1.00 0.00 C ATOM 634 SG CYS A 540 7.447 2.844 2.217 1.00 0.00 S ATOM 0 H CYS A 540 9.141 1.804 -1.441 1.00 0.00 H new ATOM 0 HA CYS A 540 8.181 4.102 -0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.914 1.533 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.344 1.727 1.252 1.00 0.00 H new ATOM 639 N GLY A 541 9.988 5.344 0.815 1.00 0.00 N ATOM 640 CA GLY A 541 11.056 6.164 1.347 1.00 0.00 C ATOM 641 C GLY A 541 10.980 7.555 0.788 1.00 0.00 C ATOM 642 O GLY A 541 11.521 8.505 1.352 1.00 0.00 O ATOM 0 H GLY A 541 9.107 5.837 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.988 6.199 2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 541 12.020 5.719 1.102 1.00 0.00 H new ATOM 646 N GLN A 542 10.298 7.662 -0.335 1.00 0.00 N ATOM 647 CA GLN A 542 10.032 8.943 -0.951 1.00 0.00 C ATOM 648 C GLN A 542 9.020 9.714 -0.119 1.00 0.00 C ATOM 649 O GLN A 542 8.116 9.122 0.471 1.00 0.00 O ATOM 650 CB GLN A 542 9.494 8.737 -2.362 1.00 0.00 C ATOM 651 CG GLN A 542 10.431 7.937 -3.242 1.00 0.00 C ATOM 652 CD GLN A 542 9.803 7.567 -4.565 1.00 0.00 C ATOM 653 OE1 GLN A 542 8.588 7.388 -4.663 1.00 0.00 O ATOM 654 NE2 GLN A 542 10.625 7.452 -5.589 1.00 0.00 N ATOM 0 H GLN A 542 9.915 6.865 -0.843 1.00 0.00 H new ATOM 0 HA GLN A 542 10.959 9.514 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 542 8.532 8.227 -2.307 1.00 0.00 H new ATOM 0 HB3 GLN A 542 9.314 9.709 -2.822 1.00 0.00 H new ATOM 0 HG2 GLN A 542 11.338 8.515 -3.422 1.00 0.00 H new ATOM 0 HG3 GLN A 542 10.730 7.029 -2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 542 11.625 7.610 -5.461 1.00 0.00 H new ATOM 0 HE22 GLN A 542 10.261 7.205 -6.510 1.00 0.00 H new ATOM 663 N SER A 543 9.162 11.024 -0.082 1.00 0.00 N ATOM 664 CA SER A 543 8.248 11.862 0.672 1.00 0.00 C ATOM 665 C SER A 543 7.442 12.717 -0.297 1.00 0.00 C ATOM 666 O SER A 543 6.582 13.504 0.097 1.00 0.00 O ATOM 667 CB SER A 543 9.028 12.734 1.661 1.00 0.00 C ATOM 668 OG SER A 543 8.182 13.267 2.667 1.00 0.00 O ATOM 0 H SER A 543 9.902 11.533 -0.566 1.00 0.00 H new ATOM 0 HA SER A 543 7.562 11.239 1.246 1.00 0.00 H new ATOM 0 HB2 SER A 543 9.817 12.142 2.125 1.00 0.00 H new ATOM 0 HB3 SER A 543 9.514 13.549 1.124 1.00 0.00 H new ATOM 0 HG SER A 543 7.325 13.529 2.269 1.00 0.00 H new ATOM 674 N ALA A 544 7.736 12.541 -1.578 1.00 0.00 N ATOM 675 CA ALA A 544 7.042 13.251 -2.631 1.00 0.00 C ATOM 676 C ALA A 544 6.917 12.357 -3.857 1.00 0.00 C ATOM 677 O ALA A 544 7.142 12.842 -4.984 1.00 0.00 O ATOM 678 CB ALA A 544 7.778 14.538 -2.972 1.00 0.00 C ATOM 679 OXT ALA A 544 6.619 11.156 -3.683 1.00 0.00 O ATOM 0 H ALA A 544 8.460 11.904 -1.910 1.00 0.00 H new ATOM 0 HA ALA A 544 6.041 13.514 -2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 544 7.245 15.062 -3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 544 7.829 15.173 -2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 544 8.788 14.302 -3.308 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.511 -5.819 -1.213 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.223 2.678 1.641 1.00 0.00 ZN