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 506 ASN : amide:sc= 1.47 K(o=2.7,f=-12!) USER MOD Set 1.2: A 531 LYS NZ :NH3+ -148:sc= 1.26 (180deg=0) USER MOD Single : A 500 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 502 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 159:sc= -0.142 (180deg=-0.808) USER MOD Single : A 513 SER OG : rot 91:sc= 0.371 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 1.16 K(o=1.2,f=-5.8!) USER MOD Single : A 520 LYS NZ :NH3+ 162:sc= -0.842! (180deg=-2.03!) USER MOD Single : A 522 ASN : amide:sc= 0.232 X(o=0.23,f=-0.063) USER MOD Single : A 523 TYR OH : rot -145:sc= 1.33 USER MOD Single : A 525 SER OG : rot 180:sc= -0.0894 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.23! C(o=-2.2!,f=-5.8!) USER MOD Single : A 534 LYS NZ :NH3+ 171:sc= -0.0229 (180deg=-0.151) USER MOD Single : A 537 GLN : amide:sc= -1.05! K(o=-1!,f=-0.051) USER MOD Single : A 538 HIS : no HE2:sc= -3.33! K(o=-3.3!,f=-2.3) USER MOD Single : A 542 GLN : amide:sc= 0.253 X(o=0.25,f=0) USER MOD Single : A 543 SER OG : rot -61:sc= 0.531 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -19.378 6.707 0.343 1.00 0.00 N ATOM 2 CA GLY A 498 -19.820 6.207 1.668 1.00 0.00 C ATOM 3 C GLY A 498 -19.656 4.707 1.802 1.00 0.00 C ATOM 4 O GLY A 498 -20.553 4.019 2.294 1.00 0.00 O ATOM 0 HA2 GLY A 498 -19.247 6.704 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -20.866 6.471 1.823 1.00 0.00 H new ATOM 10 N ALA A 499 -18.516 4.194 1.349 1.00 0.00 N ATOM 11 CA ALA A 499 -18.215 2.771 1.456 1.00 0.00 C ATOM 12 C ALA A 499 -16.732 2.525 1.216 1.00 0.00 C ATOM 13 O ALA A 499 -15.957 2.366 2.159 1.00 0.00 O ATOM 14 CB ALA A 499 -19.062 1.963 0.475 1.00 0.00 C ATOM 0 H ALA A 499 -17.783 4.745 0.903 1.00 0.00 H new ATOM 0 HA ALA A 499 -18.461 2.442 2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -18.821 0.904 0.572 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -20.119 2.116 0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -18.852 2.291 -0.543 1.00 0.00 H new ATOM 20 N MET A 500 -16.336 2.526 -0.047 1.00 0.00 N ATOM 21 CA MET A 500 -14.945 2.320 -0.412 1.00 0.00 C ATOM 22 C MET A 500 -14.403 3.585 -1.054 1.00 0.00 C ATOM 23 O MET A 500 -14.573 3.813 -2.251 1.00 0.00 O ATOM 24 CB MET A 500 -14.802 1.130 -1.364 1.00 0.00 C ATOM 25 CG MET A 500 -15.293 -0.181 -0.770 1.00 0.00 C ATOM 26 SD MET A 500 -14.483 -0.577 0.792 1.00 0.00 S ATOM 27 CE MET A 500 -15.245 -2.150 1.181 1.00 0.00 C ATOM 0 H MET A 500 -16.962 2.668 -0.839 1.00 0.00 H new ATOM 0 HA MET A 500 -14.370 2.096 0.487 1.00 0.00 H new ATOM 0 HB2 MET A 500 -15.358 1.337 -2.278 1.00 0.00 H new ATOM 0 HB3 MET A 500 -13.754 1.023 -1.645 1.00 0.00 H new ATOM 0 HG2 MET A 500 -16.370 -0.124 -0.613 1.00 0.00 H new ATOM 0 HG3 MET A 500 -15.117 -0.987 -1.482 1.00 0.00 H new ATOM 0 HE1 MET A 500 -14.845 -2.525 2.123 1.00 0.00 H new ATOM 0 HE2 MET A 500 -16.323 -2.020 1.271 1.00 0.00 H new ATOM 0 HE3 MET A 500 -15.031 -2.865 0.386 1.00 0.00 H new ATOM 37 N GLU A 501 -13.760 4.409 -0.245 1.00 0.00 N ATOM 38 CA GLU A 501 -13.317 5.725 -0.689 1.00 0.00 C ATOM 39 C GLU A 501 -11.893 5.662 -1.231 1.00 0.00 C ATOM 40 O GLU A 501 -11.377 6.635 -1.782 1.00 0.00 O ATOM 41 CB GLU A 501 -13.380 6.711 0.476 1.00 0.00 C ATOM 42 CG GLU A 501 -14.685 6.666 1.256 1.00 0.00 C ATOM 43 CD GLU A 501 -15.897 6.970 0.403 1.00 0.00 C ATOM 44 OE1 GLU A 501 -15.983 8.094 -0.127 1.00 0.00 O ATOM 45 OE2 GLU A 501 -16.774 6.086 0.266 1.00 0.00 O ATOM 0 H GLU A 501 -13.531 4.192 0.725 1.00 0.00 H new ATOM 0 HA GLU A 501 -13.978 6.060 -1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -12.554 6.505 1.157 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -13.233 7.721 0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -14.801 5.678 1.702 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -14.636 7.383 2.076 1.00 0.00 H new ATOM 52 N GLN A 502 -11.273 4.507 -1.065 1.00 0.00 N ATOM 53 CA GLN A 502 -9.888 4.295 -1.449 1.00 0.00 C ATOM 54 C GLN A 502 -9.736 2.975 -2.196 1.00 0.00 C ATOM 55 O GLN A 502 -10.554 2.070 -2.030 1.00 0.00 O ATOM 56 CB GLN A 502 -9.001 4.307 -0.202 1.00 0.00 C ATOM 57 CG GLN A 502 -9.502 3.432 0.929 1.00 0.00 C ATOM 58 CD GLN A 502 -8.702 3.631 2.194 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.716 2.940 2.443 1.00 0.00 O ATOM 60 NE2 GLN A 502 -9.121 4.596 2.993 1.00 0.00 N ATOM 0 H GLN A 502 -11.719 3.685 -0.658 1.00 0.00 H new ATOM 0 HA GLN A 502 -9.578 5.100 -2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.999 3.982 -0.481 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.915 5.332 0.158 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.551 3.656 1.124 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -9.451 2.386 0.628 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -9.945 5.143 2.744 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -8.620 4.794 3.859 1.00 0.00 H new ATOM 69 N SER A 503 -8.703 2.867 -3.019 1.00 0.00 N ATOM 70 CA SER A 503 -8.457 1.642 -3.766 1.00 0.00 C ATOM 71 C SER A 503 -7.091 1.054 -3.421 1.00 0.00 C ATOM 72 O SER A 503 -6.072 1.738 -3.502 1.00 0.00 O ATOM 73 CB SER A 503 -8.557 1.910 -5.268 1.00 0.00 C ATOM 74 OG SER A 503 -9.815 2.479 -5.594 1.00 0.00 O ATOM 0 H SER A 503 -8.024 3.610 -3.186 1.00 0.00 H new ATOM 0 HA SER A 503 -9.218 0.914 -3.486 1.00 0.00 H new ATOM 0 HB2 SER A 503 -7.757 2.583 -5.576 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.420 0.979 -5.818 1.00 0.00 H new ATOM 0 HG SER A 503 -9.859 2.645 -6.559 1.00 0.00 H new ATOM 80 N CYS A 504 -7.091 -0.213 -3.024 1.00 0.00 N ATOM 81 CA CYS A 504 -5.875 -0.920 -2.659 1.00 0.00 C ATOM 82 C CYS A 504 -4.940 -0.979 -3.853 1.00 0.00 C ATOM 83 O CYS A 504 -5.321 -1.449 -4.926 1.00 0.00 O ATOM 84 CB CYS A 504 -6.226 -2.328 -2.196 1.00 0.00 C ATOM 85 SG CYS A 504 -4.845 -3.273 -1.491 1.00 0.00 S ATOM 0 H CYS A 504 -7.937 -0.778 -2.947 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.376 -0.392 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.019 -2.262 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.630 -2.882 -3.043 1.00 0.00 H new ATOM 90 N VAL A 505 -3.725 -0.494 -3.661 1.00 0.00 N ATOM 91 CA VAL A 505 -2.747 -0.429 -4.735 1.00 0.00 C ATOM 92 C VAL A 505 -2.352 -1.827 -5.216 1.00 0.00 C ATOM 93 O VAL A 505 -1.866 -1.992 -6.335 1.00 0.00 O ATOM 94 CB VAL A 505 -1.490 0.367 -4.300 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.748 -0.346 -3.181 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.564 0.633 -5.484 1.00 0.00 C ATOM 0 H VAL A 505 -3.390 -0.137 -2.766 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.215 0.096 -5.568 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.828 1.330 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.129 0.236 -2.897 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.406 -0.454 -2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.434 -1.332 -3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.308 1.193 -5.145 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.242 -0.315 -5.914 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.096 1.212 -6.239 1.00 0.00 H new ATOM 106 N ASN A 506 -2.581 -2.840 -4.387 1.00 0.00 N ATOM 107 CA ASN A 506 -2.219 -4.195 -4.768 1.00 0.00 C ATOM 108 C ASN A 506 -3.385 -4.930 -5.414 1.00 0.00 C ATOM 109 O ASN A 506 -3.204 -5.615 -6.422 1.00 0.00 O ATOM 110 CB ASN A 506 -1.736 -5.012 -3.576 1.00 0.00 C ATOM 111 CG ASN A 506 -1.380 -6.430 -3.988 1.00 0.00 C ATOM 112 OD1 ASN A 506 -0.661 -6.646 -4.963 1.00 0.00 O ATOM 113 ND2 ASN A 506 -1.927 -7.404 -3.287 1.00 0.00 N ATOM 0 H ASN A 506 -3.007 -2.750 -3.465 1.00 0.00 H new ATOM 0 HA ASN A 506 -1.408 -4.094 -5.489 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -0.865 -4.531 -3.131 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -2.512 -5.037 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -1.759 -8.376 -3.547 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -2.518 -7.185 -2.485 1.00 0.00 H new ATOM 120 N CYS A 507 -4.586 -4.783 -4.869 1.00 0.00 N ATOM 121 CA CYS A 507 -5.688 -5.585 -5.363 1.00 0.00 C ATOM 122 C CYS A 507 -6.836 -4.718 -5.899 1.00 0.00 C ATOM 123 O CYS A 507 -7.036 -4.661 -7.116 1.00 0.00 O ATOM 124 CB CYS A 507 -6.145 -6.606 -4.300 1.00 0.00 C ATOM 125 SG CYS A 507 -7.023 -5.942 -2.844 1.00 0.00 S ATOM 0 H CYS A 507 -4.814 -4.139 -4.112 1.00 0.00 H new ATOM 0 HA CYS A 507 -5.331 -6.159 -6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -6.795 -7.334 -4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.266 -7.147 -3.949 1.00 0.00 H new ATOM 130 N GLY A 508 -7.575 -4.028 -5.036 1.00 0.00 N ATOM 131 CA GLY A 508 -8.649 -3.181 -5.534 1.00 0.00 C ATOM 132 C GLY A 508 -9.398 -2.415 -4.455 1.00 0.00 C ATOM 133 O GLY A 508 -8.871 -2.164 -3.380 1.00 0.00 O ATOM 0 H GLY A 508 -7.456 -4.037 -4.023 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.233 -2.468 -6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -9.359 -3.800 -6.082 1.00 0.00 H new ATOM 137 N ARG A 509 -10.639 -2.044 -4.771 1.00 0.00 N ATOM 138 CA ARG A 509 -11.524 -1.244 -3.898 1.00 0.00 C ATOM 139 C ARG A 509 -11.658 -1.757 -2.449 1.00 0.00 C ATOM 140 O ARG A 509 -12.260 -1.082 -1.619 1.00 0.00 O ATOM 141 CB ARG A 509 -12.920 -1.166 -4.542 1.00 0.00 C ATOM 142 CG ARG A 509 -13.791 -2.415 -4.356 1.00 0.00 C ATOM 143 CD ARG A 509 -13.153 -3.686 -4.918 1.00 0.00 C ATOM 144 NE ARG A 509 -13.027 -3.665 -6.375 1.00 0.00 N ATOM 145 CZ ARG A 509 -12.140 -4.392 -7.058 1.00 0.00 C ATOM 146 NH1 ARG A 509 -11.272 -5.165 -6.418 1.00 0.00 N ATOM 147 NH2 ARG A 509 -12.116 -4.339 -8.382 1.00 0.00 N ATOM 0 H ARG A 509 -11.075 -2.293 -5.659 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.054 -0.264 -3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.448 -0.308 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -12.801 -0.980 -5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.990 -2.556 -3.294 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.753 -2.254 -4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -12.166 -3.817 -4.475 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -13.752 -4.548 -4.623 1.00 0.00 H new ATOM 0 HE ARG A 509 -13.655 -3.058 -6.901 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -11.280 -5.206 -5.399 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -10.597 -5.718 -6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -12.776 -3.742 -8.881 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -11.438 -4.895 -8.902 1.00 0.00 H new ATOM 161 N GLU A 510 -11.118 -2.928 -2.152 1.00 0.00 N ATOM 162 CA GLU A 510 -11.165 -3.481 -0.796 1.00 0.00 C ATOM 163 C GLU A 510 -10.368 -2.619 0.203 1.00 0.00 C ATOM 164 O GLU A 510 -10.384 -2.882 1.408 1.00 0.00 O ATOM 165 CB GLU A 510 -10.618 -4.916 -0.807 1.00 0.00 C ATOM 166 CG GLU A 510 -10.829 -5.687 0.488 1.00 0.00 C ATOM 167 CD GLU A 510 -12.282 -6.029 0.741 1.00 0.00 C ATOM 168 OE1 GLU A 510 -13.024 -5.173 1.270 1.00 0.00 O ATOM 169 OE2 GLU A 510 -12.692 -7.162 0.416 1.00 0.00 O ATOM 0 H GLU A 510 -10.639 -3.520 -2.830 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.205 -3.484 -0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.091 -5.464 -1.622 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -9.550 -4.882 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -10.245 -6.607 0.456 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -10.450 -5.097 1.322 1.00 0.00 H new ATOM 176 N ALA A 511 -9.691 -1.584 -0.306 1.00 0.00 N ATOM 177 CA ALA A 511 -8.778 -0.763 0.493 1.00 0.00 C ATOM 178 C ALA A 511 -9.403 -0.255 1.783 1.00 0.00 C ATOM 179 O ALA A 511 -10.598 0.036 1.852 1.00 0.00 O ATOM 180 CB ALA A 511 -8.265 0.410 -0.312 1.00 0.00 C ATOM 0 H ALA A 511 -9.761 -1.293 -1.281 1.00 0.00 H new ATOM 0 HA ALA A 511 -7.950 -1.417 0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.589 1.005 0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.731 0.044 -1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -9.105 1.028 -0.630 1.00 0.00 H new ATOM 186 N MET A 512 -8.551 -0.111 2.783 1.00 0.00 N ATOM 187 CA MET A 512 -8.971 0.248 4.131 1.00 0.00 C ATOM 188 C MET A 512 -7.772 0.658 4.994 1.00 0.00 C ATOM 189 O MET A 512 -7.911 1.462 5.915 1.00 0.00 O ATOM 190 CB MET A 512 -9.697 -0.937 4.780 1.00 0.00 C ATOM 191 CG MET A 512 -10.225 -0.655 6.176 1.00 0.00 C ATOM 192 SD MET A 512 -11.049 -2.086 6.907 1.00 0.00 S ATOM 193 CE MET A 512 -9.701 -3.267 6.943 1.00 0.00 C ATOM 0 H MET A 512 -7.544 -0.240 2.685 1.00 0.00 H new ATOM 0 HA MET A 512 -9.648 1.100 4.062 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.530 -1.232 4.142 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.014 -1.786 4.826 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.399 -0.348 6.818 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.924 0.180 6.135 1.00 0.00 H new ATOM 0 HE1 MET A 512 -9.916 -4.043 7.678 1.00 0.00 H new ATOM 0 HE2 MET A 512 -9.589 -3.721 5.958 1.00 0.00 H new ATOM 0 HE3 MET A 512 -8.777 -2.756 7.214 1.00 0.00 H new ATOM 203 N SER A 513 -6.591 0.127 4.674 1.00 0.00 N ATOM 204 CA SER A 513 -5.411 0.331 5.503 1.00 0.00 C ATOM 205 C SER A 513 -4.284 0.970 4.688 1.00 0.00 C ATOM 206 O SER A 513 -4.252 0.851 3.471 1.00 0.00 O ATOM 207 CB SER A 513 -4.959 -0.998 6.105 1.00 0.00 C ATOM 208 OG SER A 513 -6.047 -1.669 6.723 1.00 0.00 O ATOM 0 H SER A 513 -6.430 -0.447 3.846 1.00 0.00 H new ATOM 0 HA SER A 513 -5.666 1.012 6.315 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.533 -1.629 5.325 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.172 -0.821 6.838 1.00 0.00 H new ATOM 0 HG SER A 513 -6.475 -2.265 6.073 1.00 0.00 H new ATOM 214 N GLU A 514 -3.373 1.656 5.361 1.00 0.00 N ATOM 215 CA GLU A 514 -2.312 2.395 4.684 1.00 0.00 C ATOM 216 C GLU A 514 -0.926 1.908 5.112 1.00 0.00 C ATOM 217 O GLU A 514 -0.760 1.364 6.208 1.00 0.00 O ATOM 218 CB GLU A 514 -2.468 3.886 4.988 1.00 0.00 C ATOM 219 CG GLU A 514 -2.475 4.222 6.467 1.00 0.00 C ATOM 220 CD GLU A 514 -2.916 5.645 6.727 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.289 6.575 6.183 1.00 0.00 O ATOM 222 OE2 GLU A 514 -3.893 5.840 7.480 1.00 0.00 O ATOM 0 H GLU A 514 -3.345 1.718 6.379 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.400 2.224 3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.655 4.430 4.507 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.397 4.241 4.542 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.140 3.536 6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.476 4.072 6.877 1.00 0.00 H new ATOM 229 N CYS A 515 0.064 2.119 4.246 1.00 0.00 N ATOM 230 CA CYS A 515 1.450 1.766 4.540 1.00 0.00 C ATOM 231 C CYS A 515 2.022 2.701 5.595 1.00 0.00 C ATOM 232 O CYS A 515 1.893 3.924 5.511 1.00 0.00 O ATOM 233 CB CYS A 515 2.327 1.829 3.268 1.00 0.00 C ATOM 234 SG CYS A 515 4.090 2.227 3.589 1.00 0.00 S ATOM 0 H CYS A 515 -0.072 2.537 3.326 1.00 0.00 H new ATOM 0 HA CYS A 515 1.457 0.743 4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.271 0.870 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.914 2.578 2.592 1.00 0.00 H new ATOM 239 N THR A 516 2.583 2.107 6.651 1.00 0.00 N ATOM 240 CA THR A 516 3.425 2.826 7.578 1.00 0.00 C ATOM 241 C THR A 516 4.797 3.012 6.947 1.00 0.00 C ATOM 242 O THR A 516 5.477 2.041 6.612 1.00 0.00 O ATOM 243 CB THR A 516 3.566 2.056 8.905 1.00 0.00 C ATOM 244 OG1 THR A 516 2.270 1.697 9.402 1.00 0.00 O ATOM 245 CG2 THR A 516 4.301 2.886 9.947 1.00 0.00 C ATOM 0 H THR A 516 2.461 1.120 6.877 1.00 0.00 H new ATOM 0 HA THR A 516 2.972 3.793 7.794 1.00 0.00 H new ATOM 0 HB THR A 516 4.147 1.154 8.712 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.367 1.206 10.245 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.385 2.316 10.873 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.298 3.131 9.580 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.747 3.806 10.136 1.00 0.00 H new ATOM 253 N GLY A 517 5.198 4.249 6.790 1.00 0.00 N ATOM 254 CA GLY A 517 6.414 4.540 6.069 1.00 0.00 C ATOM 255 C GLY A 517 6.180 5.602 5.033 1.00 0.00 C ATOM 256 O GLY A 517 6.876 6.619 5.006 1.00 0.00 O ATOM 0 H GLY A 517 4.705 5.066 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.185 4.869 6.766 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.783 3.633 5.590 1.00 0.00 H new ATOM 260 N CYS A 518 5.190 5.377 4.181 1.00 0.00 N ATOM 261 CA CYS A 518 4.758 6.403 3.263 1.00 0.00 C ATOM 262 C CYS A 518 3.242 6.391 3.192 1.00 0.00 C ATOM 263 O CYS A 518 2.618 5.336 3.256 1.00 0.00 O ATOM 264 CB CYS A 518 5.367 6.194 1.873 1.00 0.00 C ATOM 265 SG CYS A 518 4.567 4.885 0.892 1.00 0.00 S ATOM 0 H CYS A 518 4.678 4.497 4.112 1.00 0.00 H new ATOM 0 HA CYS A 518 5.100 7.373 3.624 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.311 7.132 1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.424 5.953 1.985 1.00 0.00 H new ATOM 270 N HIS A 519 2.646 7.555 3.054 1.00 0.00 N ATOM 271 CA HIS A 519 1.196 7.644 3.000 1.00 0.00 C ATOM 272 C HIS A 519 0.766 8.133 1.633 1.00 0.00 C ATOM 273 O HIS A 519 -0.160 8.931 1.501 1.00 0.00 O ATOM 274 CB HIS A 519 0.666 8.563 4.103 1.00 0.00 C ATOM 275 CG HIS A 519 1.027 8.101 5.482 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.158 7.422 6.305 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.187 8.206 6.174 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.765 7.126 7.437 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.999 7.588 7.385 1.00 0.00 N ATOM 0 H HIS A 519 3.134 8.448 2.977 1.00 0.00 H new ATOM 0 HA HIS A 519 0.774 6.653 3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.059 9.568 3.949 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.419 8.629 4.022 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.807 7.184 6.075 1.00 0.00 H new ATOM 0 HD2 HIS A 519 3.093 8.687 5.835 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.325 6.594 8.268 1.00 0.00 H new ATOM 288 N LYS A 520 1.477 7.667 0.618 1.00 0.00 N ATOM 289 CA LYS A 520 1.169 8.016 -0.756 1.00 0.00 C ATOM 290 C LYS A 520 0.207 7.006 -1.354 1.00 0.00 C ATOM 291 O LYS A 520 -0.526 7.319 -2.292 1.00 0.00 O ATOM 292 CB LYS A 520 2.450 8.071 -1.594 1.00 0.00 C ATOM 293 CG LYS A 520 3.245 6.773 -1.578 1.00 0.00 C ATOM 294 CD LYS A 520 4.452 6.819 -2.505 1.00 0.00 C ATOM 295 CE LYS A 520 5.392 7.960 -2.158 1.00 0.00 C ATOM 296 NZ LYS A 520 5.845 7.899 -0.743 1.00 0.00 N ATOM 0 H LYS A 520 2.276 7.042 0.724 1.00 0.00 H new ATOM 0 HA LYS A 520 0.700 9.000 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.190 8.315 -2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.082 8.879 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.579 6.568 -0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.595 5.949 -1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 520 4.991 5.874 -2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.114 6.928 -3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 520 6.259 7.929 -2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 520 4.890 8.911 -2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.695 8.486 -0.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 5.090 8.253 -0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 6.067 6.915 -0.492 1.00 0.00 H new ATOM 310 N VAL A 521 0.208 5.791 -0.817 1.00 0.00 N ATOM 311 CA VAL A 521 -0.627 4.724 -1.344 1.00 0.00 C ATOM 312 C VAL A 521 -1.458 4.093 -0.234 1.00 0.00 C ATOM 313 O VAL A 521 -1.136 4.227 0.949 1.00 0.00 O ATOM 314 CB VAL A 521 0.217 3.620 -2.025 1.00 0.00 C ATOM 315 CG1 VAL A 521 0.921 4.155 -3.262 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.224 3.027 -1.051 1.00 0.00 C ATOM 0 H VAL A 521 0.779 5.523 -0.016 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.284 5.174 -2.089 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.463 2.828 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.507 3.358 -3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.180 4.517 -3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.582 4.974 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.805 2.254 -1.554 1.00 0.00 H new ATOM 0 HG22 VAL A 521 1.893 3.811 -0.697 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.696 2.591 -0.203 1.00 0.00 H new ATOM 326 N ASN A 522 -2.522 3.408 -0.623 1.00 0.00 N ATOM 327 CA ASN A 522 -3.376 2.713 0.328 1.00 0.00 C ATOM 328 C ASN A 522 -3.541 1.259 -0.064 1.00 0.00 C ATOM 329 O ASN A 522 -3.443 0.894 -1.237 1.00 0.00 O ATOM 330 CB ASN A 522 -4.755 3.373 0.456 1.00 0.00 C ATOM 331 CG ASN A 522 -5.072 4.319 -0.677 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.860 5.528 -0.571 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.553 3.777 -1.778 1.00 0.00 N ATOM 0 H ASN A 522 -2.816 3.318 -1.596 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.883 2.774 1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.519 2.597 0.497 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.803 3.917 1.399 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.765 4.364 -2.585 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.714 2.771 -1.823 1.00 0.00 H new ATOM 340 N TYR A 523 -3.796 0.449 0.939 1.00 0.00 N ATOM 341 CA TYR A 523 -3.999 -0.973 0.775 1.00 0.00 C ATOM 342 C TYR A 523 -5.338 -1.338 1.385 1.00 0.00 C ATOM 343 O TYR A 523 -6.085 -0.459 1.803 1.00 0.00 O ATOM 344 CB TYR A 523 -2.894 -1.779 1.469 1.00 0.00 C ATOM 345 CG TYR A 523 -1.498 -1.547 0.934 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.716 -0.501 1.405 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.954 -2.393 -0.021 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.569 -0.304 0.935 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.326 -2.201 -0.498 1.00 0.00 C ATOM 350 CZ TYR A 523 1.084 -1.157 -0.016 1.00 0.00 C ATOM 351 OH TYR A 523 2.365 -0.970 -0.480 1.00 0.00 O ATOM 0 H TYR A 523 -3.869 0.764 1.906 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.974 -1.212 -0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.904 -1.539 2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.129 -2.840 1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.118 0.169 2.150 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.543 -3.216 -0.398 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.166 0.514 1.311 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.732 -2.866 -1.246 1.00 0.00 H new ATOM 0 HH TYR A 523 2.408 -1.213 -1.428 1.00 0.00 H new ATOM 361 N CYS A 524 -5.624 -2.616 1.484 1.00 0.00 N ATOM 362 CA CYS A 524 -6.854 -3.058 2.109 1.00 0.00 C ATOM 363 C CYS A 524 -6.535 -3.669 3.467 1.00 0.00 C ATOM 364 O CYS A 524 -7.173 -3.372 4.481 1.00 0.00 O ATOM 365 CB CYS A 524 -7.564 -4.072 1.210 1.00 0.00 C ATOM 366 SG CYS A 524 -6.605 -5.579 0.865 1.00 0.00 S ATOM 0 H CYS A 524 -5.025 -3.367 1.142 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.520 -2.207 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.506 -4.356 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.811 -3.589 0.264 1.00 0.00 H new ATOM 371 N SER A 525 -5.498 -4.485 3.466 1.00 0.00 N ATOM 372 CA SER A 525 -5.076 -5.213 4.642 1.00 0.00 C ATOM 373 C SER A 525 -3.558 -5.347 4.640 1.00 0.00 C ATOM 374 O SER A 525 -2.911 -5.069 3.623 1.00 0.00 O ATOM 375 CB SER A 525 -5.745 -6.593 4.659 1.00 0.00 C ATOM 376 OG SER A 525 -5.361 -7.353 5.792 1.00 0.00 O ATOM 0 H SER A 525 -4.923 -4.661 2.642 1.00 0.00 H new ATOM 0 HA SER A 525 -5.376 -4.672 5.540 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.828 -6.471 4.654 1.00 0.00 H new ATOM 0 HB3 SER A 525 -5.481 -7.136 3.751 1.00 0.00 H new ATOM 0 HG SER A 525 -5.809 -8.224 5.768 1.00 0.00 H new ATOM 382 N THR A 526 -2.995 -5.772 5.759 1.00 0.00 N ATOM 383 CA THR A 526 -1.555 -5.942 5.877 1.00 0.00 C ATOM 384 C THR A 526 -1.029 -6.975 4.872 1.00 0.00 C ATOM 385 O THR A 526 0.140 -6.935 4.482 1.00 0.00 O ATOM 386 CB THR A 526 -1.181 -6.365 7.309 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.851 -5.516 8.247 1.00 0.00 O ATOM 388 CG2 THR A 526 0.321 -6.276 7.536 1.00 0.00 C ATOM 0 H THR A 526 -3.516 -6.007 6.604 1.00 0.00 H new ATOM 0 HA THR A 526 -1.089 -4.983 5.653 1.00 0.00 H new ATOM 0 HB THR A 526 -1.490 -7.401 7.450 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.615 -5.786 9.159 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.553 -6.581 8.556 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.835 -6.934 6.835 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.652 -5.249 7.380 1.00 0.00 H new ATOM 396 N PHE A 527 -1.902 -7.885 4.437 1.00 0.00 N ATOM 397 CA PHE A 527 -1.512 -8.919 3.483 1.00 0.00 C ATOM 398 C PHE A 527 -1.002 -8.306 2.179 1.00 0.00 C ATOM 399 O PHE A 527 0.089 -8.651 1.717 1.00 0.00 O ATOM 400 CB PHE A 527 -2.696 -9.847 3.189 1.00 0.00 C ATOM 401 CG PHE A 527 -2.415 -10.862 2.114 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.783 -12.058 2.415 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.776 -10.615 0.797 1.00 0.00 C ATOM 404 CE1 PHE A 527 -1.518 -12.986 1.426 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.513 -11.538 -0.194 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.882 -12.725 0.121 1.00 0.00 C ATOM 0 H PHE A 527 -2.878 -7.926 4.729 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.703 -9.496 3.931 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.974 -10.368 4.105 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.554 -9.244 2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -1.494 -12.267 3.434 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.269 -9.688 0.545 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -1.026 -13.915 1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.800 -11.332 -1.215 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.674 -13.448 -0.653 1.00 0.00 H new ATOM 416 N CYS A 528 -1.766 -7.383 1.601 1.00 0.00 N ATOM 417 CA CYS A 528 -1.323 -6.701 0.393 1.00 0.00 C ATOM 418 C CYS A 528 -0.104 -5.836 0.688 1.00 0.00 C ATOM 419 O CYS A 528 0.784 -5.712 -0.144 1.00 0.00 O ATOM 420 CB CYS A 528 -2.428 -5.848 -0.225 1.00 0.00 C ATOM 421 SG CYS A 528 -3.748 -6.769 -1.087 1.00 0.00 S ATOM 0 H CYS A 528 -2.682 -7.094 1.945 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.056 -7.471 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.883 -5.249 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -1.974 -5.153 -0.931 1.00 0.00 H new ATOM 426 N GLN A 529 -0.066 -5.247 1.882 1.00 0.00 N ATOM 427 CA GLN A 529 1.032 -4.362 2.269 1.00 0.00 C ATOM 428 C GLN A 529 2.360 -5.117 2.204 1.00 0.00 C ATOM 429 O GLN A 529 3.342 -4.633 1.639 1.00 0.00 O ATOM 430 CB GLN A 529 0.792 -3.806 3.686 1.00 0.00 C ATOM 431 CG GLN A 529 2.060 -3.454 4.447 1.00 0.00 C ATOM 432 CD GLN A 529 2.586 -2.076 4.113 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.240 -1.099 4.771 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.420 -1.984 3.091 1.00 0.00 N ATOM 0 H GLN A 529 -0.782 -5.366 2.598 1.00 0.00 H new ATOM 0 HA GLN A 529 1.075 -3.524 1.574 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.168 -2.915 3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.230 -4.542 4.261 1.00 0.00 H new ATOM 0 HG2 GLN A 529 1.863 -3.512 5.517 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.828 -4.194 4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.682 -2.821 2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.801 -1.076 2.824 1.00 0.00 H new ATOM 443 N ARG A 530 2.377 -6.302 2.797 1.00 0.00 N ATOM 444 CA ARG A 530 3.577 -7.125 2.820 1.00 0.00 C ATOM 445 C ARG A 530 3.848 -7.744 1.448 1.00 0.00 C ATOM 446 O ARG A 530 4.996 -7.979 1.076 1.00 0.00 O ATOM 447 CB ARG A 530 3.459 -8.213 3.880 1.00 0.00 C ATOM 448 CG ARG A 530 3.218 -7.683 5.284 1.00 0.00 C ATOM 449 CD ARG A 530 3.094 -8.820 6.285 1.00 0.00 C ATOM 450 NE ARG A 530 2.182 -9.862 5.816 1.00 0.00 N ATOM 451 CZ ARG A 530 1.724 -10.853 6.574 1.00 0.00 C ATOM 452 NH1 ARG A 530 2.015 -10.903 7.870 1.00 0.00 N ATOM 453 NH2 ARG A 530 0.956 -11.790 6.032 1.00 0.00 N ATOM 0 H ARG A 530 1.573 -6.715 3.269 1.00 0.00 H new ATOM 0 HA ARG A 530 4.420 -6.482 3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.642 -8.882 3.610 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.372 -8.808 3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.039 -7.027 5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 530 2.309 -7.082 5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.078 -9.253 6.466 1.00 0.00 H new ATOM 0 HD3 ARG A 530 2.738 -8.428 7.238 1.00 0.00 H new ATOM 0 HE ARG A 530 1.877 -9.826 4.843 1.00 0.00 H new ATOM 0 HH11 ARG A 530 2.594 -10.177 8.291 1.00 0.00 H new ATOM 0 HH12 ARG A 530 1.659 -11.668 8.444 1.00 0.00 H new ATOM 0 HH21 ARG A 530 0.721 -11.746 5.040 1.00 0.00 H new ATOM 0 HH22 ARG A 530 0.601 -12.554 6.607 1.00 0.00 H new ATOM 467 N LYS A 531 2.783 -8.014 0.705 1.00 0.00 N ATOM 468 CA LYS A 531 2.899 -8.627 -0.614 1.00 0.00 C ATOM 469 C LYS A 531 3.424 -7.617 -1.632 1.00 0.00 C ATOM 470 O LYS A 531 4.303 -7.928 -2.437 1.00 0.00 O ATOM 471 CB LYS A 531 1.535 -9.193 -1.038 1.00 0.00 C ATOM 472 CG LYS A 531 1.522 -9.929 -2.370 1.00 0.00 C ATOM 473 CD LYS A 531 1.255 -8.988 -3.534 1.00 0.00 C ATOM 474 CE LYS A 531 1.126 -9.739 -4.849 1.00 0.00 C ATOM 475 NZ LYS A 531 0.611 -8.859 -5.928 1.00 0.00 N ATOM 0 H LYS A 531 1.825 -7.818 0.994 1.00 0.00 H new ATOM 0 HA LYS A 531 3.616 -9.447 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.186 -9.874 -0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.819 -8.372 -1.088 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.480 -10.428 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.758 -10.706 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.340 -8.426 -3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.065 -8.262 -3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 531 2.098 -10.140 -5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.456 -10.589 -4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 0.041 -9.421 -6.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.021 -8.110 -5.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 1.410 -8.428 -6.436 1.00 0.00 H new ATOM 489 N ASP A 532 2.904 -6.399 -1.569 1.00 0.00 N ATOM 490 CA ASP A 532 3.343 -5.317 -2.445 1.00 0.00 C ATOM 491 C ASP A 532 4.732 -4.845 -2.041 1.00 0.00 C ATOM 492 O ASP A 532 5.427 -4.210 -2.820 1.00 0.00 O ATOM 493 CB ASP A 532 2.347 -4.156 -2.378 1.00 0.00 C ATOM 494 CG ASP A 532 2.646 -3.051 -3.374 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.632 -3.327 -4.591 1.00 0.00 O ATOM 496 OD2 ASP A 532 2.884 -1.901 -2.944 1.00 0.00 O ATOM 0 H ASP A 532 2.170 -6.132 -0.913 1.00 0.00 H new ATOM 0 HA ASP A 532 3.386 -5.686 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.342 -4.537 -2.560 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.353 -3.739 -1.371 1.00 0.00 H new ATOM 501 N TRP A 533 5.152 -5.246 -0.840 1.00 0.00 N ATOM 502 CA TRP A 533 6.430 -4.820 -0.271 1.00 0.00 C ATOM 503 C TRP A 533 7.602 -5.213 -1.164 1.00 0.00 C ATOM 504 O TRP A 533 8.636 -4.564 -1.165 1.00 0.00 O ATOM 505 CB TRP A 533 6.627 -5.427 1.119 1.00 0.00 C ATOM 506 CG TRP A 533 7.855 -4.916 1.806 1.00 0.00 C ATOM 507 CD1 TRP A 533 8.979 -5.627 2.107 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.095 -3.575 2.251 1.00 0.00 C ATOM 509 NE1 TRP A 533 9.902 -4.813 2.718 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.381 -3.550 2.819 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.342 -2.397 2.229 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.938 -2.390 3.350 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.893 -1.245 2.759 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.181 -1.248 3.314 1.00 0.00 C ATOM 0 H TRP A 533 4.618 -5.872 -0.237 1.00 0.00 H new ATOM 0 HA TRP A 533 6.403 -3.733 -0.195 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.754 -5.207 1.734 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.690 -6.512 1.031 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.123 -6.676 1.896 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.825 -5.102 3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.348 -2.387 1.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.931 -2.390 3.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.322 -0.328 2.745 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.584 -0.332 3.721 1.00 0.00 H new ATOM 525 N LYS A 534 7.429 -6.272 -1.930 1.00 0.00 N ATOM 526 CA LYS A 534 8.481 -6.760 -2.812 1.00 0.00 C ATOM 527 C LYS A 534 8.813 -5.731 -3.885 1.00 0.00 C ATOM 528 O LYS A 534 9.967 -5.613 -4.293 1.00 0.00 O ATOM 529 CB LYS A 534 8.089 -8.107 -3.420 1.00 0.00 C ATOM 530 CG LYS A 534 7.994 -9.214 -2.385 1.00 0.00 C ATOM 531 CD LYS A 534 7.403 -10.486 -2.964 1.00 0.00 C ATOM 532 CE LYS A 534 7.452 -11.622 -1.957 1.00 0.00 C ATOM 533 NZ LYS A 534 6.746 -11.289 -0.692 1.00 0.00 N ATOM 0 H LYS A 534 6.567 -6.816 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 534 9.384 -6.914 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.129 -8.006 -3.927 1.00 0.00 H new ATOM 0 HB3 LYS A 534 8.822 -8.386 -4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 534 8.987 -9.424 -1.987 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.381 -8.877 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 534 6.371 -10.307 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 534 7.952 -10.769 -3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 534 7.004 -12.513 -2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 534 8.492 -11.864 -1.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 6.674 -12.141 -0.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.277 -10.556 -0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 5.792 -10.937 -0.909 1.00 0.00 H new ATOM 547 N ASP A 535 7.825 -4.975 -4.327 1.00 0.00 N ATOM 548 CA ASP A 535 8.098 -3.831 -5.189 1.00 0.00 C ATOM 549 C ASP A 535 8.220 -2.583 -4.345 1.00 0.00 C ATOM 550 O ASP A 535 9.088 -1.745 -4.531 1.00 0.00 O ATOM 551 CB ASP A 535 6.979 -3.614 -6.199 1.00 0.00 C ATOM 552 CG ASP A 535 7.370 -2.638 -7.289 1.00 0.00 C ATOM 553 OD1 ASP A 535 7.140 -1.426 -7.119 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.902 -3.083 -8.327 1.00 0.00 O ATOM 0 H ASP A 535 6.840 -5.125 -4.110 1.00 0.00 H new ATOM 0 HA ASP A 535 9.025 -4.033 -5.725 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.709 -4.569 -6.649 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.093 -3.243 -5.683 1.00 0.00 H new ATOM 559 N HIS A 536 7.352 -2.504 -3.379 1.00 0.00 N ATOM 560 CA HIS A 536 7.159 -1.298 -2.625 1.00 0.00 C ATOM 561 C HIS A 536 8.407 -0.939 -1.837 1.00 0.00 C ATOM 562 O HIS A 536 8.687 0.224 -1.636 1.00 0.00 O ATOM 563 CB HIS A 536 5.958 -1.458 -1.691 1.00 0.00 C ATOM 564 CG HIS A 536 5.452 -0.182 -1.105 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.932 0.852 -1.857 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.352 0.208 0.191 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.542 1.814 -1.011 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.772 1.463 0.234 1.00 0.00 N ATOM 0 H HIS A 536 6.754 -3.278 -3.090 1.00 0.00 H new ATOM 0 HA HIS A 536 6.962 -0.482 -3.321 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.148 -1.936 -2.241 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.233 -2.131 -0.879 1.00 0.00 H new ATOM 0 HD1 HIS A 536 4.858 0.879 -2.874 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.672 -0.367 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.098 2.752 -1.312 1.00 0.00 H new ATOM 576 N GLN A 537 9.161 -1.938 -1.399 1.00 0.00 N ATOM 577 CA GLN A 537 10.355 -1.676 -0.597 1.00 0.00 C ATOM 578 C GLN A 537 11.379 -0.836 -1.361 1.00 0.00 C ATOM 579 O GLN A 537 12.092 -0.034 -0.761 1.00 0.00 O ATOM 580 CB GLN A 537 10.993 -2.979 -0.114 1.00 0.00 C ATOM 581 CG GLN A 537 11.568 -3.831 -1.231 1.00 0.00 C ATOM 582 CD GLN A 537 12.076 -5.167 -0.735 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.247 -5.311 -0.389 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.193 -6.151 -0.682 1.00 0.00 N ATOM 0 H GLN A 537 8.974 -2.924 -1.580 1.00 0.00 H new ATOM 0 HA GLN A 537 10.034 -1.103 0.273 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.786 -2.743 0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.245 -3.560 0.426 1.00 0.00 H new ATOM 0 HG2 GLN A 537 10.803 -3.995 -1.990 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.383 -3.291 -1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.231 -5.989 -0.979 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.475 -7.071 -0.344 1.00 0.00 H new ATOM 593 N HIS A 538 11.463 -1.009 -2.680 1.00 0.00 N ATOM 594 CA HIS A 538 12.413 -0.223 -3.457 1.00 0.00 C ATOM 595 C HIS A 538 11.854 1.167 -3.748 1.00 0.00 C ATOM 596 O HIS A 538 12.610 2.095 -4.032 1.00 0.00 O ATOM 597 CB HIS A 538 12.858 -0.940 -4.754 1.00 0.00 C ATOM 598 CG HIS A 538 11.906 -0.866 -5.922 1.00 0.00 C ATOM 599 ND1 HIS A 538 11.852 0.239 -6.737 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.024 -1.787 -6.377 1.00 0.00 C ATOM 601 CE1 HIS A 538 10.943 -0.034 -7.660 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.417 -1.251 -7.484 1.00 0.00 N ATOM 0 H HIS A 538 10.901 -1.668 -3.218 1.00 0.00 H new ATOM 0 HA HIS A 538 13.310 -0.110 -2.848 1.00 0.00 H new ATOM 0 HB2 HIS A 538 13.814 -0.520 -5.066 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.032 -1.991 -4.521 1.00 0.00 H new ATOM 0 HD1 HIS A 538 12.400 1.095 -6.649 1.00 0.00 H new ATOM 0 HD2 HIS A 538 10.834 -2.760 -5.949 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.662 0.641 -8.455 1.00 0.00 H new ATOM 610 N ILE A 539 10.534 1.321 -3.673 1.00 0.00 N ATOM 611 CA ILE A 539 9.926 2.621 -3.915 1.00 0.00 C ATOM 612 C ILE A 539 9.746 3.395 -2.600 1.00 0.00 C ATOM 613 O ILE A 539 10.085 4.579 -2.519 1.00 0.00 O ATOM 614 CB ILE A 539 8.575 2.486 -4.694 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.352 2.318 -3.787 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.642 1.324 -5.662 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.690 3.625 -3.402 1.00 0.00 C ATOM 0 H ILE A 539 9.877 0.574 -3.450 1.00 0.00 H new ATOM 0 HA ILE A 539 10.604 3.194 -4.547 1.00 0.00 H new ATOM 0 HB ILE A 539 8.445 3.427 -5.229 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.621 1.687 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.653 1.794 -2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 539 7.696 1.241 -6.197 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.449 1.491 -6.375 1.00 0.00 H new ATOM 0 HG23 ILE A 539 8.829 0.402 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.833 3.423 -2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.404 4.251 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.356 4.142 -4.301 1.00 0.00 H new ATOM 629 N CYS A 540 9.206 2.714 -1.595 1.00 0.00 N ATOM 630 CA CYS A 540 8.909 3.317 -0.308 1.00 0.00 C ATOM 631 C CYS A 540 10.157 3.981 0.279 1.00 0.00 C ATOM 632 O CYS A 540 11.189 3.340 0.494 1.00 0.00 O ATOM 633 CB CYS A 540 8.402 2.227 0.642 1.00 0.00 C ATOM 634 SG CYS A 540 7.469 2.843 2.082 1.00 0.00 S ATOM 0 H CYS A 540 8.963 1.725 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 540 8.146 4.084 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.766 1.542 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.255 1.650 0.999 1.00 0.00 H new ATOM 639 N GLY A 541 10.040 5.272 0.511 1.00 0.00 N ATOM 640 CA GLY A 541 11.169 6.046 0.982 1.00 0.00 C ATOM 641 C GLY A 541 11.250 7.384 0.293 1.00 0.00 C ATOM 642 O GLY A 541 11.834 8.331 0.819 1.00 0.00 O ATOM 0 H GLY A 541 9.180 5.805 0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 541 11.085 6.195 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 541 12.090 5.490 0.808 1.00 0.00 H new ATOM 646 N GLN A 542 10.670 7.458 -0.894 1.00 0.00 N ATOM 647 CA GLN A 542 10.579 8.708 -1.629 1.00 0.00 C ATOM 648 C GLN A 542 9.342 9.474 -1.178 1.00 0.00 C ATOM 649 O GLN A 542 8.350 8.861 -0.766 1.00 0.00 O ATOM 650 CB GLN A 542 10.520 8.425 -3.129 1.00 0.00 C ATOM 651 CG GLN A 542 11.706 7.623 -3.640 1.00 0.00 C ATOM 652 CD GLN A 542 11.510 7.146 -5.060 1.00 0.00 C ATOM 653 OE1 GLN A 542 11.894 7.821 -6.015 1.00 0.00 O ATOM 654 NE2 GLN A 542 10.898 5.985 -5.204 1.00 0.00 N ATOM 0 H GLN A 542 10.252 6.660 -1.372 1.00 0.00 H new ATOM 0 HA GLN A 542 11.461 9.316 -1.428 1.00 0.00 H new ATOM 0 HB2 GLN A 542 9.601 7.883 -3.353 1.00 0.00 H new ATOM 0 HB3 GLN A 542 10.472 9.371 -3.668 1.00 0.00 H new ATOM 0 HG2 GLN A 542 12.606 8.236 -3.586 1.00 0.00 H new ATOM 0 HG3 GLN A 542 11.867 6.763 -2.990 1.00 0.00 H new ATOM 0 HE21 GLN A 542 10.598 5.461 -4.382 1.00 0.00 H new ATOM 0 HE22 GLN A 542 10.725 5.612 -6.137 1.00 0.00 H new ATOM 663 N SER A 543 9.403 10.801 -1.257 1.00 0.00 N ATOM 664 CA SER A 543 8.317 11.659 -0.791 1.00 0.00 C ATOM 665 C SER A 543 8.017 11.381 0.684 1.00 0.00 C ATOM 666 O SER A 543 6.886 11.051 1.057 1.00 0.00 O ATOM 667 CB SER A 543 7.063 11.457 -1.658 1.00 0.00 C ATOM 668 OG SER A 543 5.967 12.226 -1.183 1.00 0.00 O ATOM 0 H SER A 543 10.199 11.308 -1.642 1.00 0.00 H new ATOM 0 HA SER A 543 8.627 12.700 -0.884 1.00 0.00 H new ATOM 0 HB2 SER A 543 7.284 11.736 -2.688 1.00 0.00 H new ATOM 0 HB3 SER A 543 6.791 10.401 -1.665 1.00 0.00 H new ATOM 0 HG SER A 543 5.744 11.949 -0.270 1.00 0.00 H new ATOM 674 N ALA A 544 9.040 11.501 1.514 1.00 0.00 N ATOM 675 CA ALA A 544 8.892 11.260 2.938 1.00 0.00 C ATOM 676 C ALA A 544 9.480 12.417 3.731 1.00 0.00 C ATOM 677 O ALA A 544 10.534 12.235 4.368 1.00 0.00 O ATOM 678 CB ALA A 544 9.551 9.940 3.328 1.00 0.00 C ATOM 679 OXT ALA A 544 8.902 13.522 3.683 1.00 0.00 O ATOM 0 H ALA A 544 9.982 11.764 1.225 1.00 0.00 H new ATOM 0 HA ALA A 544 7.830 11.189 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 544 9.430 9.776 4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 544 9.081 9.123 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 544 10.613 9.977 3.084 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.562 -5.400 -1.157 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.199 2.793 1.640 1.00 0.00 ZN