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 Single : A 500 MET CE :methyl 142:sc= -0.167 (180deg=-0.693) USER MOD Single : A 502 GLN :FLIP amide:sc= -0.0596 F(o=-1.5!,f=-0.06) USER MOD Single : A 503 SER OG : rot 31:sc= 0.0298 USER MOD Single : A 506 ASN : amide:sc= 1.21 K(o=1.2,f=0) USER MOD Single : A 512 MET CE :methyl -141:sc= -0.198 (180deg=-1.87) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0.0931 USER MOD Single : A 519 HIS : no HE2:sc= 1.06 K(o=1.1,f=-5.2!) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN :FLIP amide:sc= -2.06 F(o=-2.8,f=-2.1) USER MOD Single : A 523 TYR OH : rot -164:sc= 1.22 USER MOD Single : A 525 SER OG : rot 180:sc= -0.0296 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.01! C(o=-2!,f=-7.1!) USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.113 F(o=-1.6!,f=-0.11) USER MOD Single : A 538 HIS :FLIP no HD1:sc= -1.2 F(o=-2.5,f=-1.2) USER MOD Single : A 542 GLN : amide:sc= -0.0692 X(o=-0.069,f=-0.069) USER MOD Single : A 543 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -15.049 -1.752 3.170 1.00 0.00 N ATOM 2 CA GLY A 498 -13.831 -0.963 2.858 1.00 0.00 C ATOM 3 C GLY A 498 -14.139 0.509 2.689 1.00 0.00 C ATOM 4 O GLY A 498 -15.307 0.909 2.675 1.00 0.00 O ATOM 0 HA2 GLY A 498 -13.101 -1.092 3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -13.375 -1.345 1.945 1.00 0.00 H new ATOM 10 N ALA A 499 -13.099 1.317 2.555 1.00 0.00 N ATOM 11 CA ALA A 499 -13.264 2.751 2.404 1.00 0.00 C ATOM 12 C ALA A 499 -13.425 3.110 0.937 1.00 0.00 C ATOM 13 O ALA A 499 -12.617 2.714 0.101 1.00 0.00 O ATOM 14 CB ALA A 499 -12.079 3.488 3.005 1.00 0.00 C ATOM 0 H ALA A 499 -12.129 1.001 2.548 1.00 0.00 H new ATOM 0 HA ALA A 499 -14.165 3.056 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -12.219 4.562 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -12.003 3.250 4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -11.164 3.181 2.498 1.00 0.00 H new ATOM 20 N MET A 500 -14.453 3.879 0.622 1.00 0.00 N ATOM 21 CA MET A 500 -14.739 4.224 -0.764 1.00 0.00 C ATOM 22 C MET A 500 -13.935 5.442 -1.199 1.00 0.00 C ATOM 23 O MET A 500 -14.170 6.001 -2.268 1.00 0.00 O ATOM 24 CB MET A 500 -16.238 4.465 -0.962 1.00 0.00 C ATOM 25 CG MET A 500 -17.076 3.204 -0.809 1.00 0.00 C ATOM 26 SD MET A 500 -18.841 3.486 -1.059 1.00 0.00 S ATOM 27 CE MET A 500 -18.855 4.096 -2.743 1.00 0.00 C ATOM 0 H MET A 500 -15.102 4.276 1.302 1.00 0.00 H new ATOM 0 HA MET A 500 -14.442 3.383 -1.390 1.00 0.00 H new ATOM 0 HB2 MET A 500 -16.578 5.208 -0.241 1.00 0.00 H new ATOM 0 HB3 MET A 500 -16.403 4.885 -1.954 1.00 0.00 H new ATOM 0 HG2 MET A 500 -16.730 2.457 -1.523 1.00 0.00 H new ATOM 0 HG3 MET A 500 -16.919 2.790 0.187 1.00 0.00 H new ATOM 0 HE1 MET A 500 -19.728 3.703 -3.265 1.00 0.00 H new ATOM 0 HE2 MET A 500 -18.897 5.185 -2.735 1.00 0.00 H new ATOM 0 HE3 MET A 500 -17.949 3.771 -3.255 1.00 0.00 H new ATOM 37 N GLU A 501 -12.983 5.841 -0.367 1.00 0.00 N ATOM 38 CA GLU A 501 -12.084 6.940 -0.693 1.00 0.00 C ATOM 39 C GLU A 501 -10.846 6.421 -1.420 1.00 0.00 C ATOM 40 O GLU A 501 -10.235 7.131 -2.219 1.00 0.00 O ATOM 41 CB GLU A 501 -11.650 7.670 0.583 1.00 0.00 C ATOM 42 CG GLU A 501 -10.631 8.775 0.335 1.00 0.00 C ATOM 43 CD GLU A 501 -10.036 9.322 1.611 1.00 0.00 C ATOM 44 OE1 GLU A 501 -9.176 8.641 2.208 1.00 0.00 O ATOM 45 OE2 GLU A 501 -10.425 10.432 2.024 1.00 0.00 O ATOM 0 H GLU A 501 -12.813 5.417 0.545 1.00 0.00 H new ATOM 0 HA GLU A 501 -12.619 7.633 -1.343 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -12.529 8.099 1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -11.227 6.946 1.280 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -9.831 8.390 -0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -11.109 9.586 -0.214 1.00 0.00 H new ATOM 52 N GLN A 502 -10.498 5.169 -1.162 1.00 0.00 N ATOM 53 CA GLN A 502 -9.229 4.623 -1.619 1.00 0.00 C ATOM 54 C GLN A 502 -9.399 3.228 -2.202 1.00 0.00 C ATOM 55 O GLN A 502 -10.403 2.560 -1.953 1.00 0.00 O ATOM 56 CB GLN A 502 -8.231 4.606 -0.457 1.00 0.00 C ATOM 57 CG GLN A 502 -8.737 3.902 0.790 1.00 0.00 C ATOM 58 CD GLN A 502 -7.788 4.046 1.965 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.087 5.171 2.030 1.00 0.00 O flip ATOM 60 NE2 GLN A 502 -7.690 3.162 2.811 1.00 0.00 N flip ATOM 0 H GLN A 502 -11.077 4.512 -0.639 1.00 0.00 H new ATOM 0 HA GLN A 502 -8.845 5.261 -2.415 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.314 4.119 -0.788 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -7.972 5.633 -0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.711 4.308 1.062 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.882 2.844 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -8.246 2.311 2.726 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -7.053 3.278 3.599 1.00 0.00 H new ATOM 69 N SER A 503 -8.428 2.807 -2.998 1.00 0.00 N ATOM 70 CA SER A 503 -8.454 1.492 -3.618 1.00 0.00 C ATOM 71 C SER A 503 -7.139 0.757 -3.370 1.00 0.00 C ATOM 72 O SER A 503 -6.065 1.312 -3.581 1.00 0.00 O ATOM 73 CB SER A 503 -8.719 1.633 -5.121 1.00 0.00 C ATOM 74 OG SER A 503 -7.774 2.499 -5.736 1.00 0.00 O ATOM 0 H SER A 503 -7.605 3.363 -3.231 1.00 0.00 H new ATOM 0 HA SER A 503 -9.258 0.906 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.676 0.651 -5.593 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.726 2.019 -5.280 1.00 0.00 H new ATOM 0 HG SER A 503 -6.918 2.439 -5.262 1.00 0.00 H new ATOM 80 N CYS A 504 -7.229 -0.489 -2.920 1.00 0.00 N ATOM 81 CA CYS A 504 -6.049 -1.293 -2.669 1.00 0.00 C ATOM 82 C CYS A 504 -5.270 -1.446 -3.958 1.00 0.00 C ATOM 83 O CYS A 504 -5.814 -1.868 -4.981 1.00 0.00 O ATOM 84 CB CYS A 504 -6.428 -2.674 -2.128 1.00 0.00 C ATOM 85 SG CYS A 504 -4.997 -3.692 -1.616 1.00 0.00 S ATOM 0 H CYS A 504 -8.111 -0.961 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.438 -0.792 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.095 -2.548 -1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.988 -3.212 -2.893 1.00 0.00 H new ATOM 90 N VAL A 505 -4.004 -1.083 -3.902 1.00 0.00 N ATOM 91 CA VAL A 505 -3.132 -1.164 -5.060 1.00 0.00 C ATOM 92 C VAL A 505 -2.969 -2.619 -5.512 1.00 0.00 C ATOM 93 O VAL A 505 -2.573 -2.890 -6.647 1.00 0.00 O ATOM 94 CB VAL A 505 -1.756 -0.524 -4.754 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.980 -1.340 -3.731 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.943 -0.327 -6.022 1.00 0.00 C ATOM 0 H VAL A 505 -3.552 -0.726 -3.060 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.591 -0.605 -5.875 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.944 0.459 -4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 505 -0.019 -0.863 -3.539 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.549 -1.396 -2.803 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.815 -2.346 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.017 0.124 -5.772 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.777 -1.292 -6.501 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.485 0.328 -6.704 1.00 0.00 H new ATOM 106 N ASN A 506 -3.299 -3.556 -4.627 1.00 0.00 N ATOM 107 CA ASN A 506 -3.213 -4.973 -4.949 1.00 0.00 C ATOM 108 C ASN A 506 -4.576 -5.538 -5.341 1.00 0.00 C ATOM 109 O ASN A 506 -4.662 -6.485 -6.125 1.00 0.00 O ATOM 110 CB ASN A 506 -2.646 -5.743 -3.747 1.00 0.00 C ATOM 111 CG ASN A 506 -2.485 -7.231 -4.008 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.470 -7.670 -4.546 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.469 -8.019 -3.606 1.00 0.00 N ATOM 0 H ASN A 506 -3.628 -3.357 -3.682 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.546 -5.090 -5.803 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.677 -5.321 -3.478 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.304 -5.601 -2.890 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.401 -9.028 -3.739 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.296 -7.617 -3.163 1.00 0.00 H new ATOM 120 N CYS A 507 -5.644 -4.949 -4.810 1.00 0.00 N ATOM 121 CA CYS A 507 -6.980 -5.489 -5.025 1.00 0.00 C ATOM 122 C CYS A 507 -7.924 -4.465 -5.663 1.00 0.00 C ATOM 123 O CYS A 507 -8.121 -4.466 -6.882 1.00 0.00 O ATOM 124 CB CYS A 507 -7.556 -5.982 -3.699 1.00 0.00 C ATOM 125 SG CYS A 507 -6.390 -6.982 -2.718 1.00 0.00 S ATOM 0 H CYS A 507 -5.611 -4.108 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.891 -6.322 -5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.870 -5.122 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.449 -6.574 -3.899 1.00 0.00 H new ATOM 130 N GLY A 508 -8.505 -3.598 -4.842 1.00 0.00 N ATOM 131 CA GLY A 508 -9.459 -2.625 -5.342 1.00 0.00 C ATOM 132 C GLY A 508 -10.079 -1.792 -4.232 1.00 0.00 C ATOM 133 O GLY A 508 -9.500 -1.666 -3.155 1.00 0.00 O ATOM 0 H GLY A 508 -8.332 -3.551 -3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.961 -1.965 -6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.248 -3.142 -5.887 1.00 0.00 H new ATOM 137 N ARG A 509 -11.266 -1.242 -4.496 1.00 0.00 N ATOM 138 CA ARG A 509 -11.987 -0.345 -3.572 1.00 0.00 C ATOM 139 C ARG A 509 -12.177 -0.926 -2.159 1.00 0.00 C ATOM 140 O ARG A 509 -12.622 -0.225 -1.251 1.00 0.00 O ATOM 141 CB ARG A 509 -13.351 -0.001 -4.186 1.00 0.00 C ATOM 142 CG ARG A 509 -14.089 1.142 -3.500 1.00 0.00 C ATOM 143 CD ARG A 509 -13.258 2.417 -3.474 1.00 0.00 C ATOM 144 NE ARG A 509 -12.682 2.736 -4.781 1.00 0.00 N ATOM 145 CZ ARG A 509 -12.451 3.972 -5.215 1.00 0.00 C ATOM 146 NH1 ARG A 509 -12.852 5.019 -4.510 1.00 0.00 N ATOM 147 NH2 ARG A 509 -11.842 4.152 -6.378 1.00 0.00 N ATOM 0 H ARG A 509 -11.766 -1.406 -5.370 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.373 0.547 -3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.207 0.256 -5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.981 -0.890 -4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -15.029 1.331 -4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.341 0.852 -2.480 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -13.882 3.247 -3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -12.456 2.310 -2.743 1.00 0.00 H new ATOM 0 HE ARG A 509 -12.442 1.961 -5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -13.342 4.881 -3.626 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -12.670 5.963 -4.851 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -11.554 3.346 -6.933 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -11.661 5.096 -6.718 1.00 0.00 H new ATOM 161 N GLU A 510 -11.848 -2.195 -1.978 1.00 0.00 N ATOM 162 CA GLU A 510 -11.912 -2.830 -0.666 1.00 0.00 C ATOM 163 C GLU A 510 -10.872 -2.232 0.302 1.00 0.00 C ATOM 164 O GLU A 510 -10.829 -2.601 1.479 1.00 0.00 O ATOM 165 CB GLU A 510 -11.697 -4.341 -0.811 1.00 0.00 C ATOM 166 CG GLU A 510 -12.070 -5.139 0.429 1.00 0.00 C ATOM 167 CD GLU A 510 -13.529 -4.982 0.800 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.366 -5.735 0.262 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.847 -4.105 1.626 1.00 0.00 O ATOM 0 H GLU A 510 -11.532 -2.811 -2.727 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.900 -2.643 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.286 -4.702 -1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.650 -4.528 -1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.853 -6.193 0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.449 -4.817 1.265 1.00 0.00 H new ATOM 176 N ALA A 511 -10.041 -1.319 -0.208 1.00 0.00 N ATOM 177 CA ALA A 511 -8.970 -0.691 0.576 1.00 0.00 C ATOM 178 C ALA A 511 -9.436 -0.188 1.937 1.00 0.00 C ATOM 179 O ALA A 511 -10.585 0.226 2.119 1.00 0.00 O ATOM 180 CB ALA A 511 -8.342 0.458 -0.194 1.00 0.00 C ATOM 0 H ALA A 511 -10.090 -0.994 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.232 -1.473 0.751 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.551 0.909 0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.921 0.084 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -9.102 1.207 -0.414 1.00 0.00 H new ATOM 186 N MET A 512 -8.510 -0.210 2.880 1.00 0.00 N ATOM 187 CA MET A 512 -8.784 0.213 4.245 1.00 0.00 C ATOM 188 C MET A 512 -7.495 0.508 5.008 1.00 0.00 C ATOM 189 O MET A 512 -7.484 1.350 5.908 1.00 0.00 O ATOM 190 CB MET A 512 -9.591 -0.854 4.991 1.00 0.00 C ATOM 191 CG MET A 512 -9.769 -0.559 6.475 1.00 0.00 C ATOM 192 SD MET A 512 -10.847 -1.744 7.299 1.00 0.00 S ATOM 193 CE MET A 512 -12.393 -1.401 6.462 1.00 0.00 C ATOM 0 H MET A 512 -7.551 -0.520 2.724 1.00 0.00 H new ATOM 0 HA MET A 512 -9.369 1.131 4.189 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.573 -0.945 4.527 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.095 -1.818 4.878 1.00 0.00 H new ATOM 0 HG2 MET A 512 -8.793 -0.563 6.961 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.180 0.443 6.595 1.00 0.00 H new ATOM 0 HE1 MET A 512 -13.213 -1.449 7.178 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.355 -0.405 6.021 1.00 0.00 H new ATOM 0 HE3 MET A 512 -12.553 -2.140 5.677 1.00 0.00 H new ATOM 203 N SER A 513 -6.403 -0.156 4.643 1.00 0.00 N ATOM 204 CA SER A 513 -5.178 -0.032 5.409 1.00 0.00 C ATOM 205 C SER A 513 -4.059 0.551 4.551 1.00 0.00 C ATOM 206 O SER A 513 -3.897 0.206 3.387 1.00 0.00 O ATOM 207 CB SER A 513 -4.772 -1.384 6.005 1.00 0.00 C ATOM 208 OG SER A 513 -5.813 -1.922 6.809 1.00 0.00 O ATOM 0 H SER A 513 -6.345 -0.775 3.834 1.00 0.00 H new ATOM 0 HA SER A 513 -5.359 0.657 6.234 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.531 -2.081 5.202 1.00 0.00 H new ATOM 0 HB3 SER A 513 -3.870 -1.264 6.605 1.00 0.00 H new ATOM 0 HG SER A 513 -5.530 -2.785 7.176 1.00 0.00 H new ATOM 214 N GLU A 514 -3.304 1.449 5.151 1.00 0.00 N ATOM 215 CA GLU A 514 -2.258 2.183 4.457 1.00 0.00 C ATOM 216 C GLU A 514 -0.875 1.714 4.895 1.00 0.00 C ATOM 217 O GLU A 514 -0.732 1.085 5.947 1.00 0.00 O ATOM 218 CB GLU A 514 -2.428 3.675 4.749 1.00 0.00 C ATOM 219 CG GLU A 514 -2.545 4.010 6.222 1.00 0.00 C ATOM 220 CD GLU A 514 -3.081 5.407 6.447 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.327 6.375 6.235 1.00 0.00 O ATOM 222 OE2 GLU A 514 -4.257 5.538 6.833 1.00 0.00 O ATOM 0 H GLU A 514 -3.397 1.693 6.137 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.344 2.000 3.386 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.578 4.215 4.332 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.318 4.035 4.234 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.202 3.288 6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.567 3.917 6.693 1.00 0.00 H new ATOM 229 N CYS A 515 0.134 2.027 4.096 1.00 0.00 N ATOM 230 CA CYS A 515 1.516 1.740 4.451 1.00 0.00 C ATOM 231 C CYS A 515 1.997 2.691 5.536 1.00 0.00 C ATOM 232 O CYS A 515 1.822 3.909 5.448 1.00 0.00 O ATOM 233 CB CYS A 515 2.442 1.859 3.226 1.00 0.00 C ATOM 234 SG CYS A 515 4.138 2.424 3.624 1.00 0.00 S ATOM 0 H CYS A 515 0.020 2.483 3.191 1.00 0.00 H new ATOM 0 HA CYS A 515 1.552 0.716 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.500 0.889 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.997 2.553 2.513 1.00 0.00 H new ATOM 239 N THR A 516 2.538 2.113 6.610 1.00 0.00 N ATOM 240 CA THR A 516 3.357 2.847 7.535 1.00 0.00 C ATOM 241 C THR A 516 4.741 3.016 6.939 1.00 0.00 C ATOM 242 O THR A 516 5.430 2.033 6.657 1.00 0.00 O ATOM 243 CB THR A 516 3.463 2.123 8.883 1.00 0.00 C ATOM 244 OG1 THR A 516 3.397 0.702 8.685 1.00 0.00 O ATOM 245 CG2 THR A 516 2.369 2.580 9.828 1.00 0.00 C ATOM 0 H THR A 516 2.413 1.129 6.849 1.00 0.00 H new ATOM 0 HA THR A 516 2.897 3.819 7.711 1.00 0.00 H new ATOM 0 HB THR A 516 4.424 2.371 9.335 1.00 0.00 H new ATOM 0 HG1 THR A 516 3.467 0.248 9.550 1.00 0.00 H new ATOM 0 HG21 THR A 516 2.465 2.053 10.777 1.00 0.00 H new ATOM 0 HG22 THR A 516 2.460 3.653 9.998 1.00 0.00 H new ATOM 0 HG23 THR A 516 1.395 2.363 9.389 1.00 0.00 H new ATOM 253 N GLY A 517 5.145 4.248 6.769 1.00 0.00 N ATOM 254 CA GLY A 517 6.359 4.538 6.050 1.00 0.00 C ATOM 255 C GLY A 517 6.117 5.614 5.022 1.00 0.00 C ATOM 256 O GLY A 517 6.742 6.675 5.058 1.00 0.00 O ATOM 0 H GLY A 517 4.650 5.068 7.119 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.134 4.859 6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.724 3.635 5.561 1.00 0.00 H new ATOM 260 N CYS A 518 5.176 5.358 4.123 1.00 0.00 N ATOM 261 CA CYS A 518 4.730 6.377 3.200 1.00 0.00 C ATOM 262 C CYS A 518 3.226 6.279 3.038 1.00 0.00 C ATOM 263 O CYS A 518 2.660 5.193 3.066 1.00 0.00 O ATOM 264 CB CYS A 518 5.433 6.248 1.848 1.00 0.00 C ATOM 265 SG CYS A 518 4.804 4.895 0.804 1.00 0.00 S ATOM 0 H CYS A 518 4.712 4.456 4.018 1.00 0.00 H new ATOM 0 HA CYS A 518 4.987 7.356 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.329 7.188 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.499 6.095 2.019 1.00 0.00 H new ATOM 270 N HIS A 519 2.580 7.409 2.864 1.00 0.00 N ATOM 271 CA HIS A 519 1.134 7.429 2.777 1.00 0.00 C ATOM 272 C HIS A 519 0.716 7.834 1.379 1.00 0.00 C ATOM 273 O HIS A 519 -0.311 8.486 1.183 1.00 0.00 O ATOM 274 CB HIS A 519 0.540 8.379 3.822 1.00 0.00 C ATOM 275 CG HIS A 519 0.916 8.024 5.230 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.104 7.294 6.071 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.037 8.295 5.940 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.709 7.133 7.232 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.882 7.729 7.180 1.00 0.00 N ATOM 0 H HIS A 519 3.027 8.322 2.780 1.00 0.00 H new ATOM 0 HA HIS A 519 0.752 6.430 2.984 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.873 9.395 3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.546 8.374 3.731 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.820 6.934 5.833 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.894 8.853 5.594 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.309 6.601 8.083 1.00 0.00 H new ATOM 288 N LYS A 520 1.529 7.453 0.401 1.00 0.00 N ATOM 289 CA LYS A 520 1.241 7.784 -0.980 1.00 0.00 C ATOM 290 C LYS A 520 0.352 6.717 -1.610 1.00 0.00 C ATOM 291 O LYS A 520 -0.381 6.995 -2.558 1.00 0.00 O ATOM 292 CB LYS A 520 2.536 7.953 -1.788 1.00 0.00 C ATOM 293 CG LYS A 520 3.209 6.644 -2.180 1.00 0.00 C ATOM 294 CD LYS A 520 4.513 6.874 -2.936 1.00 0.00 C ATOM 295 CE LYS A 520 4.333 7.802 -4.135 1.00 0.00 C ATOM 296 NZ LYS A 520 3.405 7.249 -5.160 1.00 0.00 N ATOM 0 H LYS A 520 2.386 6.918 0.542 1.00 0.00 H new ATOM 0 HA LYS A 520 0.708 8.734 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.314 8.518 -2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.239 8.548 -1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.409 6.057 -1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.530 6.059 -2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.253 7.300 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.906 5.916 -3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 520 3.954 8.764 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.304 7.988 -4.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 3.321 7.920 -5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 3.777 6.344 -5.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 2.469 7.096 -4.734 1.00 0.00 H new ATOM 310 N VAL A 521 0.407 5.492 -1.088 1.00 0.00 N ATOM 311 CA VAL A 521 -0.379 4.391 -1.633 1.00 0.00 C ATOM 312 C VAL A 521 -1.285 3.790 -0.568 1.00 0.00 C ATOM 313 O VAL A 521 -1.056 3.961 0.630 1.00 0.00 O ATOM 314 CB VAL A 521 0.505 3.269 -2.221 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.173 3.720 -3.511 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.548 2.824 -1.212 1.00 0.00 C ATOM 0 H VAL A 521 0.988 5.239 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.978 4.817 -2.438 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.139 2.420 -2.451 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.789 2.911 -3.904 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.410 3.983 -4.243 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.799 4.590 -3.312 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.160 2.033 -1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.182 3.670 -0.947 1.00 0.00 H new ATOM 0 HG23 VAL A 521 1.052 2.449 -0.317 1.00 0.00 H new ATOM 326 N ASN A 522 -2.314 3.098 -1.018 1.00 0.00 N ATOM 327 CA ASN A 522 -3.287 2.503 -0.118 1.00 0.00 C ATOM 328 C ASN A 522 -3.522 1.038 -0.448 1.00 0.00 C ATOM 329 O ASN A 522 -3.505 0.630 -1.610 1.00 0.00 O ATOM 330 CB ASN A 522 -4.612 3.285 -0.134 1.00 0.00 C ATOM 331 CG ASN A 522 -4.884 4.007 -1.447 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.670 3.336 -2.563 1.00 0.00 O flip ATOM 333 ND2 ASN A 522 -5.331 5.152 -1.451 1.00 0.00 N flip ATOM 0 H ASN A 522 -2.500 2.933 -2.007 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.875 2.558 0.890 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.432 2.596 0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.602 4.015 0.676 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.485 5.643 -0.570 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.548 5.612 -2.335 1.00 0.00 H new ATOM 340 N TYR A 523 -3.745 0.267 0.602 1.00 0.00 N ATOM 341 CA TYR A 523 -3.952 -1.168 0.511 1.00 0.00 C ATOM 342 C TYR A 523 -5.270 -1.502 1.199 1.00 0.00 C ATOM 343 O TYR A 523 -5.980 -0.600 1.649 1.00 0.00 O ATOM 344 CB TYR A 523 -2.800 -1.920 1.199 1.00 0.00 C ATOM 345 CG TYR A 523 -1.420 -1.625 0.638 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.775 -0.424 0.912 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.755 -2.555 -0.154 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.486 -0.157 0.413 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.508 -2.294 -0.654 1.00 0.00 C ATOM 350 CZ TYR A 523 1.123 -1.096 -0.369 1.00 0.00 C ATOM 351 OH TYR A 523 2.380 -0.833 -0.863 1.00 0.00 O ATOM 0 H TYR A 523 -3.788 0.626 1.556 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.981 -1.472 -0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.806 -1.672 2.260 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -2.987 -2.991 1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.269 0.314 1.526 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.233 -3.496 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.970 0.783 0.635 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.010 -3.028 -1.266 1.00 0.00 H new ATOM 0 HH TYR A 523 2.585 -1.461 -1.586 1.00 0.00 H new ATOM 361 N CYS A 524 -5.595 -2.779 1.315 1.00 0.00 N ATOM 362 CA CYS A 524 -6.849 -3.161 1.943 1.00 0.00 C ATOM 363 C CYS A 524 -6.586 -4.070 3.136 1.00 0.00 C ATOM 364 O CYS A 524 -7.481 -4.359 3.929 1.00 0.00 O ATOM 365 CB CYS A 524 -7.793 -3.831 0.930 1.00 0.00 C ATOM 366 SG CYS A 524 -7.438 -5.576 0.558 1.00 0.00 S ATOM 0 H CYS A 524 -5.020 -3.556 0.989 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.343 -2.259 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.813 -3.759 1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.758 -3.265 -0.001 1.00 0.00 H new ATOM 371 N SER A 525 -5.337 -4.493 3.269 1.00 0.00 N ATOM 372 CA SER A 525 -4.928 -5.374 4.342 1.00 0.00 C ATOM 373 C SER A 525 -3.414 -5.305 4.492 1.00 0.00 C ATOM 374 O SER A 525 -2.714 -4.845 3.584 1.00 0.00 O ATOM 375 CB SER A 525 -5.363 -6.814 4.038 1.00 0.00 C ATOM 376 OG SER A 525 -4.969 -7.705 5.070 1.00 0.00 O ATOM 0 H SER A 525 -4.582 -4.233 2.634 1.00 0.00 H new ATOM 0 HA SER A 525 -5.401 -5.060 5.272 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.446 -6.850 3.918 1.00 0.00 H new ATOM 0 HB3 SER A 525 -4.927 -7.135 3.092 1.00 0.00 H new ATOM 0 HG SER A 525 -5.262 -8.613 4.848 1.00 0.00 H new ATOM 382 N THR A 526 -2.912 -5.754 5.633 1.00 0.00 N ATOM 383 CA THR A 526 -1.478 -5.808 5.869 1.00 0.00 C ATOM 384 C THR A 526 -0.831 -6.848 4.953 1.00 0.00 C ATOM 385 O THR A 526 0.353 -6.755 4.620 1.00 0.00 O ATOM 386 CB THR A 526 -1.182 -6.142 7.345 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.839 -5.184 8.189 1.00 0.00 O ATOM 388 CG2 THR A 526 0.315 -6.128 7.630 1.00 0.00 C ATOM 0 H THR A 526 -3.480 -6.087 6.412 1.00 0.00 H new ATOM 0 HA THR A 526 -1.055 -4.829 5.646 1.00 0.00 H new ATOM 0 HB THR A 526 -1.556 -7.145 7.550 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.654 -5.394 9.128 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.488 -6.367 8.679 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.812 -6.868 7.002 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.718 -5.139 7.413 1.00 0.00 H new ATOM 396 N PHE A 527 -1.626 -7.830 4.533 1.00 0.00 N ATOM 397 CA PHE A 527 -1.156 -8.855 3.616 1.00 0.00 C ATOM 398 C PHE A 527 -0.715 -8.235 2.292 1.00 0.00 C ATOM 399 O PHE A 527 0.383 -8.506 1.808 1.00 0.00 O ATOM 400 CB PHE A 527 -2.260 -9.893 3.373 1.00 0.00 C ATOM 401 CG PHE A 527 -1.940 -10.864 2.274 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.110 -11.947 2.506 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.462 -10.683 1.005 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.807 -12.834 1.491 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.162 -11.562 -0.013 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.333 -12.640 0.228 1.00 0.00 C ATOM 0 H PHE A 527 -2.600 -7.934 4.816 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.296 -9.351 4.066 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.436 -10.446 4.295 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.188 -9.375 3.130 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.695 -12.100 3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.112 -9.843 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.160 -13.677 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.575 -11.408 -0.999 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.096 -13.330 -0.569 1.00 0.00 H new ATOM 416 N CYS A 528 -1.560 -7.380 1.728 1.00 0.00 N ATOM 417 CA CYS A 528 -1.255 -6.733 0.459 1.00 0.00 C ATOM 418 C CYS A 528 -0.042 -5.824 0.606 1.00 0.00 C ATOM 419 O CYS A 528 0.773 -5.710 -0.308 1.00 0.00 O ATOM 420 CB CYS A 528 -2.463 -5.946 -0.028 1.00 0.00 C ATOM 421 SG CYS A 528 -4.018 -6.866 0.145 1.00 0.00 S ATOM 0 H CYS A 528 -2.461 -7.119 2.129 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.019 -7.498 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.533 -5.014 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.319 -5.679 -1.075 1.00 0.00 H new ATOM 426 N GLN A 529 0.074 -5.198 1.773 1.00 0.00 N ATOM 427 CA GLN A 529 1.211 -4.340 2.074 1.00 0.00 C ATOM 428 C GLN A 529 2.504 -5.154 2.009 1.00 0.00 C ATOM 429 O GLN A 529 3.482 -4.753 1.379 1.00 0.00 O ATOM 430 CB GLN A 529 1.046 -3.715 3.472 1.00 0.00 C ATOM 431 CG GLN A 529 2.334 -3.164 4.062 1.00 0.00 C ATOM 432 CD GLN A 529 2.824 -1.930 3.337 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.031 -1.162 2.808 1.00 0.00 O ATOM 434 NE2 GLN A 529 4.131 -1.735 3.300 1.00 0.00 N ATOM 0 H GLN A 529 -0.609 -5.270 2.527 1.00 0.00 H new ATOM 0 HA GLN A 529 1.259 -3.539 1.337 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.312 -2.911 3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.642 -4.467 4.149 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.174 -2.924 5.113 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.105 -3.933 4.024 1.00 0.00 H new ATOM 0 HE21 GLN A 529 4.759 -2.399 3.754 1.00 0.00 H new ATOM 0 HE22 GLN A 529 4.512 -0.921 2.818 1.00 0.00 H new ATOM 443 N ARG A 530 2.487 -6.306 2.662 1.00 0.00 N ATOM 444 CA ARG A 530 3.661 -7.165 2.734 1.00 0.00 C ATOM 445 C ARG A 530 3.943 -7.844 1.388 1.00 0.00 C ATOM 446 O ARG A 530 5.096 -8.110 1.044 1.00 0.00 O ATOM 447 CB ARG A 530 3.476 -8.187 3.856 1.00 0.00 C ATOM 448 CG ARG A 530 4.633 -9.151 4.044 1.00 0.00 C ATOM 449 CD ARG A 530 4.353 -10.112 5.190 1.00 0.00 C ATOM 450 NE ARG A 530 3.164 -10.932 4.942 1.00 0.00 N ATOM 451 CZ ARG A 530 2.050 -10.889 5.684 1.00 0.00 C ATOM 452 NH1 ARG A 530 1.966 -10.062 6.723 1.00 0.00 N ATOM 453 NH2 ARG A 530 1.024 -11.680 5.384 1.00 0.00 N ATOM 0 H ARG A 530 1.670 -6.670 3.152 1.00 0.00 H new ATOM 0 HA ARG A 530 4.534 -6.553 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.314 -7.652 4.791 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.572 -8.763 3.657 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.798 -9.712 3.124 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.548 -8.594 4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 530 5.216 -10.761 5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.217 -9.547 6.112 1.00 0.00 H new ATOM 0 HE ARG A 530 3.186 -11.578 4.153 1.00 0.00 H new ATOM 0 HH11 ARG A 530 2.753 -9.457 6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 530 1.115 -10.033 7.285 1.00 0.00 H new ATOM 0 HH21 ARG A 530 1.087 -12.318 4.590 1.00 0.00 H new ATOM 0 HH22 ARG A 530 0.174 -11.649 5.948 1.00 0.00 H new ATOM 467 N LYS A 531 2.888 -8.127 0.635 1.00 0.00 N ATOM 468 CA LYS A 531 3.029 -8.735 -0.687 1.00 0.00 C ATOM 469 C LYS A 531 3.633 -7.732 -1.675 1.00 0.00 C ATOM 470 O LYS A 531 4.518 -8.071 -2.463 1.00 0.00 O ATOM 471 CB LYS A 531 1.657 -9.236 -1.176 1.00 0.00 C ATOM 472 CG LYS A 531 1.702 -10.133 -2.411 1.00 0.00 C ATOM 473 CD LYS A 531 1.867 -9.335 -3.695 1.00 0.00 C ATOM 474 CE LYS A 531 1.906 -10.232 -4.923 1.00 0.00 C ATOM 475 NZ LYS A 531 2.136 -9.444 -6.162 1.00 0.00 N ATOM 0 H LYS A 531 1.924 -7.946 0.915 1.00 0.00 H new ATOM 0 HA LYS A 531 3.706 -9.586 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.176 -9.783 -0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.028 -8.373 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.527 -10.839 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.785 -10.720 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 531 1.044 -8.627 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.786 -8.751 -3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 531 2.697 -10.973 -4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.967 -10.778 -5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 2.157 -10.084 -6.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 1.368 -8.753 -6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 3.044 -8.942 -6.091 1.00 0.00 H new ATOM 489 N ASP A 532 3.168 -6.492 -1.609 1.00 0.00 N ATOM 490 CA ASP A 532 3.661 -5.426 -2.480 1.00 0.00 C ATOM 491 C ASP A 532 5.049 -4.960 -2.049 1.00 0.00 C ATOM 492 O ASP A 532 5.751 -4.278 -2.795 1.00 0.00 O ATOM 493 CB ASP A 532 2.689 -4.247 -2.444 1.00 0.00 C ATOM 494 CG ASP A 532 2.984 -3.212 -3.512 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.982 -3.577 -4.712 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.207 -2.034 -3.160 1.00 0.00 O ATOM 0 H ASP A 532 2.443 -6.195 -0.956 1.00 0.00 H new ATOM 0 HA ASP A 532 3.733 -5.817 -3.495 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.672 -4.616 -2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.734 -3.774 -1.463 1.00 0.00 H new ATOM 501 N TRP A 533 5.461 -5.399 -0.867 1.00 0.00 N ATOM 502 CA TRP A 533 6.676 -4.902 -0.227 1.00 0.00 C ATOM 503 C TRP A 533 7.930 -5.147 -1.064 1.00 0.00 C ATOM 504 O TRP A 533 8.902 -4.410 -0.965 1.00 0.00 O ATOM 505 CB TRP A 533 6.849 -5.538 1.149 1.00 0.00 C ATOM 506 CG TRP A 533 8.007 -4.958 1.897 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.172 -5.585 2.227 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.121 -3.614 2.375 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.002 -4.715 2.887 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.380 -3.498 2.991 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.277 -2.497 2.344 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.820 -2.311 3.567 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.716 -1.319 2.919 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.977 -1.233 3.522 1.00 0.00 C ATOM 0 H TRP A 533 4.966 -6.107 -0.325 1.00 0.00 H new ATOM 0 HA TRP A 533 6.556 -3.823 -0.128 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.937 -5.398 1.729 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.993 -6.612 1.035 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.407 -6.615 2.002 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.932 -4.938 3.243 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.303 -2.555 1.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.792 -2.242 4.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.075 -0.450 2.903 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.291 -0.297 3.960 1.00 0.00 H new ATOM 525 N LYS A 534 7.905 -6.162 -1.897 1.00 0.00 N ATOM 526 CA LYS A 534 9.082 -6.523 -2.678 1.00 0.00 C ATOM 527 C LYS A 534 9.387 -5.453 -3.721 1.00 0.00 C ATOM 528 O LYS A 534 10.549 -5.220 -4.057 1.00 0.00 O ATOM 529 CB LYS A 534 8.905 -7.894 -3.325 1.00 0.00 C ATOM 530 CG LYS A 534 8.670 -9.009 -2.318 1.00 0.00 C ATOM 531 CD LYS A 534 8.482 -10.354 -3.003 1.00 0.00 C ATOM 532 CE LYS A 534 9.691 -10.726 -3.843 1.00 0.00 C ATOM 533 NZ LYS A 534 9.556 -12.080 -4.438 1.00 0.00 N ATOM 0 H LYS A 534 7.090 -6.754 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 534 9.936 -6.583 -2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 534 8.064 -7.856 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.792 -8.127 -3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.516 -9.065 -1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.789 -8.779 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 534 8.309 -11.125 -2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 534 7.595 -10.320 -3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 534 9.821 -9.991 -4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 534 10.588 -10.689 -3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 10.401 -12.296 -5.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 9.458 -12.784 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 8.714 -12.109 -5.048 1.00 0.00 H new ATOM 547 N ASP A 535 8.363 -4.793 -4.227 1.00 0.00 N ATOM 548 CA ASP A 535 8.582 -3.639 -5.086 1.00 0.00 C ATOM 549 C ASP A 535 8.538 -2.363 -4.266 1.00 0.00 C ATOM 550 O ASP A 535 9.252 -1.408 -4.524 1.00 0.00 O ATOM 551 CB ASP A 535 7.542 -3.567 -6.201 1.00 0.00 C ATOM 552 CG ASP A 535 7.533 -4.806 -7.062 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.510 -5.026 -7.808 1.00 0.00 O ATOM 554 OD2 ASP A 535 6.545 -5.565 -7.001 1.00 0.00 O ATOM 0 H ASP A 535 7.384 -5.029 -4.063 1.00 0.00 H new ATOM 0 HA ASP A 535 9.565 -3.748 -5.543 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.554 -3.425 -5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 535 7.742 -2.696 -6.825 1.00 0.00 H new ATOM 559 N HIS A 536 7.685 -2.362 -3.272 1.00 0.00 N ATOM 560 CA HIS A 536 7.439 -1.185 -2.469 1.00 0.00 C ATOM 561 C HIS A 536 8.656 -0.808 -1.636 1.00 0.00 C ATOM 562 O HIS A 536 8.906 0.364 -1.432 1.00 0.00 O ATOM 563 CB HIS A 536 6.239 -1.433 -1.559 1.00 0.00 C ATOM 564 CG HIS A 536 5.668 -0.190 -0.969 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.067 0.792 -1.720 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.592 0.219 0.325 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.655 1.748 -0.884 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.943 1.441 0.360 1.00 0.00 N ATOM 0 H HIS A 536 7.139 -3.178 -2.994 1.00 0.00 H new ATOM 0 HA HIS A 536 7.229 -0.353 -3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.463 -1.945 -2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.538 -2.103 -0.753 1.00 0.00 H new ATOM 0 HD1 HIS A 536 4.956 0.791 -2.734 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.973 -0.318 1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.152 2.653 -1.190 1.00 0.00 H new ATOM 576 N GLN A 537 9.419 -1.789 -1.169 1.00 0.00 N ATOM 577 CA GLN A 537 10.546 -1.502 -0.276 1.00 0.00 C ATOM 578 C GLN A 537 11.581 -0.588 -0.935 1.00 0.00 C ATOM 579 O GLN A 537 12.197 0.240 -0.264 1.00 0.00 O ATOM 580 CB GLN A 537 11.213 -2.792 0.204 1.00 0.00 C ATOM 581 CG GLN A 537 11.876 -3.591 -0.903 1.00 0.00 C ATOM 582 CD GLN A 537 12.458 -4.894 -0.402 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.629 -5.919 -0.350 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.633 -4.969 -0.041 1.00 0.00 N flip ATOM 0 H GLN A 537 9.285 -2.777 -1.386 1.00 0.00 H new ATOM 0 HA GLN A 537 10.137 -0.977 0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.961 -2.544 0.957 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.464 -3.417 0.691 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.146 -3.799 -1.685 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.667 -2.993 -1.356 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.238 -4.150 -0.099 1.00 0.00 H new ATOM 0 HE22 GLN A 537 14.001 -5.850 0.316 1.00 0.00 H new ATOM 593 N HIS A 538 11.779 -0.734 -2.239 1.00 0.00 N ATOM 594 CA HIS A 538 12.739 0.110 -2.937 1.00 0.00 C ATOM 595 C HIS A 538 12.135 1.470 -3.283 1.00 0.00 C ATOM 596 O HIS A 538 12.867 2.438 -3.485 1.00 0.00 O ATOM 597 CB HIS A 538 13.318 -0.586 -4.189 1.00 0.00 C ATOM 598 CG HIS A 538 12.441 -0.587 -5.410 1.00 0.00 C ATOM 599 ND1 HIS A 538 11.608 -1.544 -5.880 1.00 0.00 N flip ATOM 600 CD2 HIS A 538 12.418 0.483 -6.270 1.00 0.00 C flip ATOM 601 CE1 HIS A 538 11.069 -1.062 -7.046 1.00 0.00 C flip ATOM 602 NE2 HIS A 538 11.581 0.158 -7.236 1.00 0.00 N flip ATOM 0 H HIS A 538 11.297 -1.416 -2.825 1.00 0.00 H new ATOM 0 HA HIS A 538 13.571 0.281 -2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.261 -0.103 -4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.548 -1.620 -3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 538 12.973 1.405 -6.175 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.365 -1.571 -7.688 1.00 0.00 H new ATOM 0 HE2 HIS A 538 11.353 0.761 -8.027 1.00 0.00 H new ATOM 610 N ILE A 539 10.808 1.558 -3.346 1.00 0.00 N ATOM 611 CA ILE A 539 10.167 2.832 -3.642 1.00 0.00 C ATOM 612 C ILE A 539 9.877 3.605 -2.348 1.00 0.00 C ATOM 613 O ILE A 539 10.118 4.812 -2.264 1.00 0.00 O ATOM 614 CB ILE A 539 8.874 2.634 -4.498 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.626 2.337 -3.658 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.081 1.524 -5.509 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.845 3.576 -3.265 1.00 0.00 C ATOM 0 H ILE A 539 10.168 0.777 -3.199 1.00 0.00 H new ATOM 0 HA ILE A 539 10.857 3.428 -4.239 1.00 0.00 H new ATOM 0 HB ILE A 539 8.696 3.582 -5.006 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.972 1.669 -4.219 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.925 1.806 -2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.174 1.396 -6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.909 1.782 -6.169 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.309 0.595 -4.987 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.977 3.286 -2.673 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.482 4.236 -2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.514 4.098 -4.163 1.00 0.00 H new ATOM 629 N CYS A 540 9.352 2.891 -1.363 1.00 0.00 N ATOM 630 CA CYS A 540 8.966 3.465 -0.091 1.00 0.00 C ATOM 631 C CYS A 540 10.118 4.252 0.538 1.00 0.00 C ATOM 632 O CYS A 540 11.207 3.721 0.770 1.00 0.00 O ATOM 633 CB CYS A 540 8.560 2.323 0.843 1.00 0.00 C ATOM 634 SG CYS A 540 7.572 2.836 2.277 1.00 0.00 S ATOM 0 H CYS A 540 9.182 1.887 -1.429 1.00 0.00 H new ATOM 0 HA CYS A 540 8.137 4.156 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.993 1.588 0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.461 1.824 1.199 1.00 0.00 H new ATOM 639 N GLY A 541 9.856 5.519 0.794 1.00 0.00 N ATOM 640 CA GLY A 541 10.873 6.389 1.355 1.00 0.00 C ATOM 641 C GLY A 541 11.087 7.640 0.527 1.00 0.00 C ATOM 642 O GLY A 541 12.022 8.403 0.777 1.00 0.00 O ATOM 0 H GLY A 541 8.955 5.967 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.586 6.672 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.813 5.842 1.431 1.00 0.00 H new ATOM 646 N GLN A 542 10.215 7.840 -0.461 1.00 0.00 N ATOM 647 CA GLN A 542 10.266 9.020 -1.322 1.00 0.00 C ATOM 648 C GLN A 542 11.566 9.026 -2.126 1.00 0.00 C ATOM 649 O GLN A 542 12.103 7.963 -2.447 1.00 0.00 O ATOM 650 CB GLN A 542 10.145 10.307 -0.491 1.00 0.00 C ATOM 651 CG GLN A 542 8.876 10.395 0.346 1.00 0.00 C ATOM 652 CD GLN A 542 7.613 10.382 -0.491 1.00 0.00 C ATOM 653 OE1 GLN A 542 7.132 11.428 -0.927 1.00 0.00 O ATOM 654 NE2 GLN A 542 7.050 9.204 -0.700 1.00 0.00 N ATOM 0 H GLN A 542 9.459 7.193 -0.686 1.00 0.00 H new ATOM 0 HA GLN A 542 9.423 8.981 -2.012 1.00 0.00 H new ATOM 0 HB2 GLN A 542 11.008 10.381 0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 542 10.183 11.164 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 542 8.850 9.560 1.046 1.00 0.00 H new ATOM 0 HG3 GLN A 542 8.902 11.308 0.941 1.00 0.00 H new ATOM 0 HE21 GLN A 542 7.479 8.359 -0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 542 6.187 9.140 -1.239 1.00 0.00 H new ATOM 663 N SER A 543 12.069 10.205 -2.454 1.00 0.00 N ATOM 664 CA SER A 543 13.315 10.310 -3.193 1.00 0.00 C ATOM 665 C SER A 543 14.365 11.051 -2.367 1.00 0.00 C ATOM 666 O SER A 543 15.415 10.499 -2.030 1.00 0.00 O ATOM 667 CB SER A 543 13.080 11.034 -4.520 1.00 0.00 C ATOM 668 OG SER A 543 11.995 10.455 -5.231 1.00 0.00 O ATOM 0 H SER A 543 11.636 11.099 -2.221 1.00 0.00 H new ATOM 0 HA SER A 543 13.683 9.305 -3.400 1.00 0.00 H new ATOM 0 HB2 SER A 543 12.875 12.088 -4.332 1.00 0.00 H new ATOM 0 HB3 SER A 543 13.983 10.989 -5.128 1.00 0.00 H new ATOM 0 HG SER A 543 11.863 10.936 -6.075 1.00 0.00 H new ATOM 674 N ALA A 544 14.056 12.293 -2.019 1.00 0.00 N ATOM 675 CA ALA A 544 14.979 13.142 -1.288 1.00 0.00 C ATOM 676 C ALA A 544 14.212 14.169 -0.466 1.00 0.00 C ATOM 677 O ALA A 544 13.708 15.148 -1.056 1.00 0.00 O ATOM 678 CB ALA A 544 15.939 13.830 -2.248 1.00 0.00 C ATOM 679 OXT ALA A 544 14.103 13.987 0.764 1.00 0.00 O ATOM 0 H ALA A 544 13.163 12.736 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 544 15.562 12.522 -0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 544 16.625 14.463 -1.685 1.00 0.00 H new ATOM 0 HB2 ALA A 544 16.506 13.078 -2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 544 15.374 14.442 -2.951 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.703 -5.762 -0.906 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.339 2.840 1.710 1.00 0.00 ZN