USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 301 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 523 HIS HE2 : A 523 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 527 HIS HE2 : A 527 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 494 SER OG : rot 180:sc= 0 USER MOD Single : A 495 SER OG : rot 180:sc= 0 USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 498 SER OG : rot -59:sc= 0.384 USER MOD Single : A 500 THR OG1 : rot 180:sc= 0 USER MOD Single : A 503 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot -52:sc= 0.189 USER MOD Single : A 517 HIS : no HD1:sc= -0.0305 X(o=-0.031,f=-0.38) USER MOD Single : A 521 ASN : amide:sc= -0.0367 X(o=-0.037,f=-0.31) USER MOD Single : A 522 GLN : amide:sc= -0.0544 K(o=-0.054,f=-0.57) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 533 SER OG : rot -8:sc= 0.423! USER MOD Single : A 536 SER OG : rot 180:sc= 0.0584 USER MOD Single : A 537 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 493 -14.541 -6.528 -6.892 1.00 0.00 N ATOM 2 CA GLY A 493 -13.123 -6.820 -6.793 1.00 0.00 C ATOM 3 C GLY A 493 -12.851 -8.282 -6.497 1.00 0.00 C ATOM 4 O GLY A 493 -13.703 -8.979 -5.945 1.00 0.00 O ATOM 0 HA2 GLY A 493 -12.632 -6.544 -7.726 1.00 0.00 H new ATOM 0 HA3 GLY A 493 -12.683 -6.206 -6.008 1.00 0.00 H new ATOM 8 N SER A 494 -11.663 -8.748 -6.867 1.00 0.00 N ATOM 9 CA SER A 494 -11.284 -10.138 -6.643 1.00 0.00 C ATOM 10 C SER A 494 -10.012 -10.226 -5.805 1.00 0.00 C ATOM 11 O SER A 494 -9.427 -9.208 -5.435 1.00 0.00 O ATOM 12 CB SER A 494 -11.078 -10.854 -7.979 1.00 0.00 C ATOM 13 OG SER A 494 -10.235 -10.103 -8.836 1.00 0.00 O ATOM 0 H SER A 494 -10.946 -8.184 -7.323 1.00 0.00 H new ATOM 0 HA SER A 494 -12.092 -10.626 -6.098 1.00 0.00 H new ATOM 0 HB2 SER A 494 -10.641 -11.837 -7.805 1.00 0.00 H new ATOM 0 HB3 SER A 494 -12.042 -11.015 -8.462 1.00 0.00 H new ATOM 0 HG SER A 494 -10.118 -10.583 -9.682 1.00 0.00 H new ATOM 19 N SER A 495 -9.590 -11.451 -5.508 1.00 0.00 N ATOM 20 CA SER A 495 -8.389 -11.674 -4.710 1.00 0.00 C ATOM 21 C SER A 495 -7.149 -11.174 -5.445 1.00 0.00 C ATOM 22 O SER A 495 -6.935 -11.493 -6.614 1.00 0.00 O ATOM 23 CB SER A 495 -8.238 -13.160 -4.382 1.00 0.00 C ATOM 24 OG SER A 495 -7.372 -13.353 -3.277 1.00 0.00 O ATOM 0 H SER A 495 -10.062 -12.304 -5.808 1.00 0.00 H new ATOM 0 HA SER A 495 -8.490 -11.113 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 495 -9.216 -13.588 -4.161 1.00 0.00 H new ATOM 0 HB3 SER A 495 -7.847 -13.690 -5.251 1.00 0.00 H new ATOM 0 HG SER A 495 -7.293 -14.311 -3.086 1.00 0.00 H new ATOM 30 N GLY A 496 -6.333 -10.389 -4.749 1.00 0.00 N ATOM 31 CA GLY A 496 -5.123 -9.857 -5.349 1.00 0.00 C ATOM 32 C GLY A 496 -3.886 -10.636 -4.949 1.00 0.00 C ATOM 33 O GLY A 496 -2.816 -10.059 -4.759 1.00 0.00 O ATOM 0 H GLY A 496 -6.488 -10.112 -3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 496 -5.223 -9.872 -6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 496 -5.003 -8.815 -5.054 1.00 0.00 H new ATOM 37 N SER A 497 -4.033 -11.950 -4.818 1.00 0.00 N ATOM 38 CA SER A 497 -2.920 -12.809 -4.432 1.00 0.00 C ATOM 39 C SER A 497 -2.416 -13.615 -5.625 1.00 0.00 C ATOM 40 O SER A 497 -2.716 -14.801 -5.759 1.00 0.00 O ATOM 41 CB SER A 497 -3.344 -13.755 -3.306 1.00 0.00 C ATOM 42 OG SER A 497 -2.216 -14.343 -2.682 1.00 0.00 O ATOM 0 H SER A 497 -4.912 -12.443 -4.974 1.00 0.00 H new ATOM 0 HA SER A 497 -2.109 -12.173 -4.077 1.00 0.00 H new ATOM 0 HB2 SER A 497 -3.928 -13.207 -2.567 1.00 0.00 H new ATOM 0 HB3 SER A 497 -3.990 -14.536 -3.707 1.00 0.00 H new ATOM 0 HG SER A 497 -2.514 -14.942 -1.965 1.00 0.00 H new ATOM 48 N SER A 498 -1.647 -12.961 -6.490 1.00 0.00 N ATOM 49 CA SER A 498 -1.104 -13.614 -7.675 1.00 0.00 C ATOM 50 C SER A 498 0.415 -13.473 -7.725 1.00 0.00 C ATOM 51 O SER A 498 0.977 -13.049 -8.734 1.00 0.00 O ATOM 52 CB SER A 498 -1.724 -13.020 -8.941 1.00 0.00 C ATOM 53 OG SER A 498 -1.296 -13.720 -10.096 1.00 0.00 O ATOM 0 H SER A 498 -1.386 -11.980 -6.392 1.00 0.00 H new ATOM 0 HA SER A 498 -1.352 -14.674 -7.621 1.00 0.00 H new ATOM 0 HB2 SER A 498 -2.811 -13.059 -8.870 1.00 0.00 H new ATOM 0 HB3 SER A 498 -1.448 -11.969 -9.026 1.00 0.00 H new ATOM 0 HG SER A 498 -0.319 -13.679 -10.160 1.00 0.00 H new ATOM 59 N GLY A 499 1.073 -13.832 -6.627 1.00 0.00 N ATOM 60 CA GLY A 499 2.520 -13.738 -6.565 1.00 0.00 C ATOM 61 C GLY A 499 3.164 -15.024 -6.084 1.00 0.00 C ATOM 62 O GLY A 499 2.473 -15.989 -5.755 1.00 0.00 O ATOM 0 H GLY A 499 0.630 -14.186 -5.779 1.00 0.00 H new ATOM 0 HA2 GLY A 499 2.908 -13.488 -7.553 1.00 0.00 H new ATOM 0 HA3 GLY A 499 2.800 -12.923 -5.897 1.00 0.00 H new ATOM 66 N THR A 500 4.493 -15.039 -6.044 1.00 0.00 N ATOM 67 CA THR A 500 5.230 -16.216 -5.603 1.00 0.00 C ATOM 68 C THR A 500 6.241 -15.858 -4.520 1.00 0.00 C ATOM 69 O THR A 500 7.296 -16.481 -4.411 1.00 0.00 O ATOM 70 CB THR A 500 5.969 -16.888 -6.776 1.00 0.00 C ATOM 71 OG1 THR A 500 6.904 -15.971 -7.356 1.00 0.00 O ATOM 72 CG2 THR A 500 4.986 -17.356 -7.838 1.00 0.00 C ATOM 0 H THR A 500 5.080 -14.249 -6.312 1.00 0.00 H new ATOM 0 HA THR A 500 4.497 -16.913 -5.197 1.00 0.00 H new ATOM 0 HB THR A 500 6.503 -17.756 -6.390 1.00 0.00 H new ATOM 0 HG1 THR A 500 7.371 -16.406 -8.100 1.00 0.00 H new ATOM 0 HG21 THR A 500 5.531 -17.827 -8.656 1.00 0.00 H new ATOM 0 HG22 THR A 500 4.294 -18.076 -7.401 1.00 0.00 H new ATOM 0 HG23 THR A 500 4.428 -16.501 -8.219 1.00 0.00 H new ATOM 80 N GLY A 501 5.910 -14.849 -3.719 1.00 0.00 N ATOM 81 CA GLY A 501 6.800 -14.425 -2.653 1.00 0.00 C ATOM 82 C GLY A 501 6.090 -14.305 -1.319 1.00 0.00 C ATOM 83 O GLY A 501 5.111 -15.004 -1.065 1.00 0.00 O ATOM 0 H GLY A 501 5.042 -14.318 -3.789 1.00 0.00 H new ATOM 0 HA2 GLY A 501 7.619 -15.138 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 501 7.242 -13.463 -2.914 1.00 0.00 H new ATOM 87 N GLU A 502 6.587 -13.415 -0.465 1.00 0.00 N ATOM 88 CA GLU A 502 5.994 -13.208 0.851 1.00 0.00 C ATOM 89 C GLU A 502 5.206 -11.903 0.894 1.00 0.00 C ATOM 90 O GLU A 502 5.484 -10.971 0.138 1.00 0.00 O ATOM 91 CB GLU A 502 7.081 -13.196 1.928 1.00 0.00 C ATOM 92 CG GLU A 502 7.761 -14.541 2.123 1.00 0.00 C ATOM 93 CD GLU A 502 8.870 -14.489 3.155 1.00 0.00 C ATOM 94 OE1 GLU A 502 8.589 -14.110 4.311 1.00 0.00 O ATOM 95 OE2 GLU A 502 10.020 -14.830 2.807 1.00 0.00 O ATOM 0 H GLU A 502 7.397 -12.827 -0.661 1.00 0.00 H new ATOM 0 HA GLU A 502 5.308 -14.032 1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.834 -12.453 1.664 1.00 0.00 H new ATOM 0 HB3 GLU A 502 6.640 -12.881 2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 502 7.019 -15.278 2.429 1.00 0.00 H new ATOM 0 HG3 GLU A 502 8.171 -14.878 1.171 1.00 0.00 H new ATOM 102 N LYS A 503 4.220 -11.842 1.782 1.00 0.00 N ATOM 103 CA LYS A 503 3.390 -10.652 1.925 1.00 0.00 C ATOM 104 C LYS A 503 3.237 -10.269 3.394 1.00 0.00 C ATOM 105 O LYS A 503 2.192 -10.480 4.010 1.00 0.00 O ATOM 106 CB LYS A 503 2.012 -10.888 1.303 1.00 0.00 C ATOM 107 CG LYS A 503 2.021 -10.883 -0.216 1.00 0.00 C ATOM 108 CD LYS A 503 0.691 -11.348 -0.783 1.00 0.00 C ATOM 109 CE LYS A 503 0.873 -12.083 -2.102 1.00 0.00 C ATOM 110 NZ LYS A 503 1.019 -11.141 -3.247 1.00 0.00 N ATOM 0 H LYS A 503 3.976 -12.604 2.414 1.00 0.00 H new ATOM 0 HA LYS A 503 3.882 -9.832 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.624 -11.845 1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.326 -10.118 1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.239 -9.878 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.819 -11.532 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.198 -12.003 -0.065 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.037 -10.489 -0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.754 -12.722 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 503 0.017 -12.735 -2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 1.141 -11.681 -4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 0.168 -10.548 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 1.851 -10.535 -3.094 1.00 0.00 H new ATOM 124 N PRO A 504 4.302 -9.691 3.969 1.00 0.00 N ATOM 125 CA PRO A 504 4.310 -9.264 5.372 1.00 0.00 C ATOM 126 C PRO A 504 3.402 -8.063 5.617 1.00 0.00 C ATOM 127 O PRO A 504 3.071 -7.746 6.760 1.00 0.00 O ATOM 128 CB PRO A 504 5.773 -8.888 5.620 1.00 0.00 C ATOM 129 CG PRO A 504 6.305 -8.529 4.276 1.00 0.00 C ATOM 130 CD PRO A 504 5.580 -9.409 3.295 1.00 0.00 C ATOM 0 HA PRO A 504 3.937 -10.043 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.855 -8.052 6.314 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.327 -9.719 6.056 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.132 -7.475 4.057 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.381 -8.693 4.226 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.428 -8.906 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.136 -10.324 3.089 1.00 0.00 H new ATOM 138 N PHE A 505 3.002 -7.399 4.538 1.00 0.00 N ATOM 139 CA PHE A 505 2.133 -6.232 4.636 1.00 0.00 C ATOM 140 C PHE A 505 0.706 -6.581 4.223 1.00 0.00 C ATOM 141 O PHE A 505 0.262 -6.231 3.130 1.00 0.00 O ATOM 142 CB PHE A 505 2.666 -5.097 3.761 1.00 0.00 C ATOM 143 CG PHE A 505 4.086 -4.716 4.072 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.385 -3.971 5.201 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.120 -5.102 3.234 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.690 -3.619 5.490 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.427 -4.754 3.519 1.00 0.00 C ATOM 148 CZ PHE A 505 6.712 -4.010 4.648 1.00 0.00 C ATOM 0 H PHE A 505 3.266 -7.649 3.585 1.00 0.00 H new ATOM 0 HA PHE A 505 2.122 -5.905 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.599 -5.394 2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.028 -4.222 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.590 -3.662 5.863 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.902 -5.681 2.349 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.910 -3.039 6.374 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.225 -5.063 2.860 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.732 -3.735 4.871 1.00 0.00 H new ATOM 158 N ASP A 506 -0.006 -7.274 5.105 1.00 0.00 N ATOM 159 CA ASP A 506 -1.383 -7.670 4.834 1.00 0.00 C ATOM 160 C ASP A 506 -2.359 -6.856 5.677 1.00 0.00 C ATOM 161 O ASP A 506 -2.268 -6.835 6.905 1.00 0.00 O ATOM 162 CB ASP A 506 -1.571 -9.162 5.112 1.00 0.00 C ATOM 163 CG ASP A 506 -0.810 -9.623 6.340 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.276 -9.346 7.464 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.252 -10.259 6.176 1.00 0.00 O ATOM 0 H ASP A 506 0.348 -7.573 6.014 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.590 -7.475 3.782 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.632 -9.373 5.245 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.239 -9.735 4.246 1.00 0.00 H new ATOM 170 N CYS A 507 -3.292 -6.185 5.010 1.00 0.00 N ATOM 171 CA CYS A 507 -4.285 -5.368 5.697 1.00 0.00 C ATOM 172 C CYS A 507 -5.046 -6.191 6.732 1.00 0.00 C ATOM 173 O CYS A 507 -5.743 -7.146 6.389 1.00 0.00 O ATOM 174 CB CYS A 507 -5.265 -4.764 4.689 1.00 0.00 C ATOM 175 SG CYS A 507 -6.354 -3.481 5.387 1.00 0.00 S ATOM 0 H CYS A 507 -3.381 -6.191 3.994 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.762 -4.563 6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.700 -4.335 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.881 -5.562 4.274 1.00 0.00 H new ATOM 180 N ILE A 508 -4.907 -5.814 7.998 1.00 0.00 N ATOM 181 CA ILE A 508 -5.582 -6.516 9.083 1.00 0.00 C ATOM 182 C ILE A 508 -7.021 -6.034 9.238 1.00 0.00 C ATOM 183 O ILE A 508 -7.820 -6.651 9.942 1.00 0.00 O ATOM 184 CB ILE A 508 -4.843 -6.330 10.421 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.729 -4.843 10.763 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.464 -6.971 10.358 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.237 -4.582 12.169 1.00 0.00 C ATOM 0 H ILE A 508 -4.333 -5.026 8.298 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.582 -7.574 8.822 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.416 -6.822 11.207 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -4.051 -4.367 10.055 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.704 -4.373 10.635 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.954 -6.831 11.311 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.567 -8.037 10.155 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.882 -6.505 9.563 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.181 -3.507 12.341 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.927 -5.029 12.885 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.248 -5.022 12.296 1.00 0.00 H new ATOM 199 N ASP A 509 -7.343 -4.929 8.576 1.00 0.00 N ATOM 200 CA ASP A 509 -8.686 -4.364 8.638 1.00 0.00 C ATOM 201 C ASP A 509 -9.676 -5.232 7.866 1.00 0.00 C ATOM 202 O ASP A 509 -10.739 -5.584 8.378 1.00 0.00 O ATOM 203 CB ASP A 509 -8.691 -2.941 8.078 1.00 0.00 C ATOM 204 CG ASP A 509 -7.566 -2.094 8.638 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.396 -2.351 8.283 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.855 -1.174 9.431 1.00 0.00 O ATOM 0 H ASP A 509 -6.692 -4.406 7.990 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.993 -4.335 9.683 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.606 -2.981 6.992 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.646 -2.468 8.306 1.00 0.00 H new ATOM 211 N CYS A 510 -9.320 -5.571 6.632 1.00 0.00 N ATOM 212 CA CYS A 510 -10.177 -6.396 5.788 1.00 0.00 C ATOM 213 C CYS A 510 -9.578 -7.787 5.600 1.00 0.00 C ATOM 214 O CYS A 510 -10.300 -8.781 5.535 1.00 0.00 O ATOM 215 CB CYS A 510 -10.382 -5.728 4.427 1.00 0.00 C ATOM 216 SG CYS A 510 -8.834 -5.328 3.554 1.00 0.00 S ATOM 0 H CYS A 510 -8.444 -5.287 6.194 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.142 -6.500 6.283 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.982 -6.386 3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.955 -4.811 4.567 1.00 0.00 H new ATOM 221 N GLY A 511 -8.253 -7.848 5.512 1.00 0.00 N ATOM 222 CA GLY A 511 -7.579 -9.121 5.332 1.00 0.00 C ATOM 223 C GLY A 511 -6.874 -9.219 3.994 1.00 0.00 C ATOM 224 O GLY A 511 -6.587 -10.316 3.513 1.00 0.00 O ATOM 0 H GLY A 511 -7.634 -7.039 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.853 -9.261 6.133 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.306 -9.929 5.416 1.00 0.00 H new ATOM 228 N LYS A 512 -6.595 -8.070 3.388 1.00 0.00 N ATOM 229 CA LYS A 512 -5.920 -8.030 2.096 1.00 0.00 C ATOM 230 C LYS A 512 -4.428 -8.309 2.253 1.00 0.00 C ATOM 231 O LYS A 512 -3.921 -8.413 3.369 1.00 0.00 O ATOM 232 CB LYS A 512 -6.127 -6.667 1.431 1.00 0.00 C ATOM 233 CG LYS A 512 -7.306 -6.630 0.475 1.00 0.00 C ATOM 234 CD LYS A 512 -7.044 -5.698 -0.697 1.00 0.00 C ATOM 235 CE LYS A 512 -5.964 -6.248 -1.616 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.543 -6.981 -2.776 1.00 0.00 N ATOM 0 H LYS A 512 -6.826 -7.153 3.771 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.353 -8.805 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.273 -5.913 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.221 -6.395 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.507 -7.635 0.104 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.198 -6.303 1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.965 -5.554 -1.262 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.742 -4.719 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.343 -5.428 -1.978 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.313 -6.916 -1.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.775 -7.340 -3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.115 -7.779 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.144 -6.337 -3.329 1.00 0.00 H new ATOM 250 N ALA A 513 -3.732 -8.429 1.128 1.00 0.00 N ATOM 251 CA ALA A 513 -2.298 -8.692 1.141 1.00 0.00 C ATOM 252 C ALA A 513 -1.552 -7.714 0.240 1.00 0.00 C ATOM 253 O ALA A 513 -2.047 -7.329 -0.819 1.00 0.00 O ATOM 254 CB ALA A 513 -2.021 -10.125 0.712 1.00 0.00 C ATOM 0 H ALA A 513 -4.138 -8.348 0.196 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.937 -8.553 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.947 -10.308 0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.515 -10.812 1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.403 -10.283 -0.297 1.00 0.00 H new ATOM 260 N PHE A 514 -0.358 -7.316 0.668 1.00 0.00 N ATOM 261 CA PHE A 514 0.456 -6.381 -0.100 1.00 0.00 C ATOM 262 C PHE A 514 1.942 -6.668 0.094 1.00 0.00 C ATOM 263 O PHE A 514 2.371 -7.077 1.173 1.00 0.00 O ATOM 264 CB PHE A 514 0.145 -4.941 0.314 1.00 0.00 C ATOM 265 CG PHE A 514 -1.310 -4.586 0.201 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.177 -4.813 1.258 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.811 -4.025 -0.962 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.516 -4.488 1.156 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.150 -3.697 -1.070 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.003 -3.928 -0.009 1.00 0.00 C ATOM 0 H PHE A 514 0.067 -7.626 1.542 1.00 0.00 H new ATOM 0 HA PHE A 514 0.213 -6.509 -1.155 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.469 -4.789 1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.726 -4.259 -0.307 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.802 -5.249 2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.148 -3.842 -1.795 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.181 -4.672 1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.528 -3.261 -1.983 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.049 -3.671 -0.090 1.00 0.00 H new ATOM 280 N SER A 515 2.723 -6.451 -0.960 1.00 0.00 N ATOM 281 CA SER A 515 4.161 -6.690 -0.908 1.00 0.00 C ATOM 282 C SER A 515 4.926 -5.375 -0.788 1.00 0.00 C ATOM 283 O SER A 515 6.056 -5.257 -1.262 1.00 0.00 O ATOM 284 CB SER A 515 4.618 -7.447 -2.156 1.00 0.00 C ATOM 285 OG SER A 515 5.899 -8.022 -1.962 1.00 0.00 O ATOM 0 H SER A 515 2.384 -6.110 -1.860 1.00 0.00 H new ATOM 0 HA SER A 515 4.373 -7.295 -0.026 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.897 -8.229 -2.395 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.646 -6.767 -3.008 1.00 0.00 H new ATOM 0 HG SER A 515 6.520 -7.336 -1.639 1.00 0.00 H new ATOM 291 N ASP A 516 4.301 -4.390 -0.152 1.00 0.00 N ATOM 292 CA ASP A 516 4.922 -3.084 0.032 1.00 0.00 C ATOM 293 C ASP A 516 4.161 -2.261 1.066 1.00 0.00 C ATOM 294 O ASP A 516 2.936 -2.150 1.008 1.00 0.00 O ATOM 295 CB ASP A 516 4.977 -2.330 -1.298 1.00 0.00 C ATOM 296 CG ASP A 516 6.269 -2.580 -2.052 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.330 -2.125 -1.577 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.218 -3.229 -3.118 1.00 0.00 O ATOM 0 H ASP A 516 3.365 -4.471 0.245 1.00 0.00 H new ATOM 0 HA ASP A 516 5.938 -3.240 0.395 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.133 -2.632 -1.919 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.869 -1.261 -1.111 1.00 0.00 H new ATOM 303 N HIS A 517 4.895 -1.685 2.014 1.00 0.00 N ATOM 304 CA HIS A 517 4.288 -0.872 3.062 1.00 0.00 C ATOM 305 C HIS A 517 3.379 0.196 2.463 1.00 0.00 C ATOM 306 O HIS A 517 2.197 0.278 2.799 1.00 0.00 O ATOM 307 CB HIS A 517 5.372 -0.215 3.918 1.00 0.00 C ATOM 308 CG HIS A 517 4.912 1.028 4.615 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.391 2.284 4.308 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.010 1.204 5.608 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.805 3.178 5.084 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.961 2.549 5.882 1.00 0.00 N ATOM 0 H HIS A 517 5.910 -1.766 2.078 1.00 0.00 H new ATOM 0 HA HIS A 517 3.684 -1.526 3.692 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.720 -0.931 4.662 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.226 0.028 3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.435 0.430 6.095 1.00 0.00 H new ATOM 0 HE1 HIS A 517 4.985 4.243 5.069 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.370 2.990 6.586 1.00 0.00 H new ATOM 320 N ILE A 518 3.937 1.012 1.576 1.00 0.00 N ATOM 321 CA ILE A 518 3.176 2.075 0.931 1.00 0.00 C ATOM 322 C ILE A 518 1.883 1.537 0.328 1.00 0.00 C ATOM 323 O ILE A 518 0.817 2.131 0.486 1.00 0.00 O ATOM 324 CB ILE A 518 3.997 2.763 -0.176 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.278 3.363 0.407 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.166 3.839 -0.860 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.028 4.353 1.523 1.00 0.00 C ATOM 0 H ILE A 518 4.914 0.958 1.287 1.00 0.00 H new ATOM 0 HA ILE A 518 2.938 2.806 1.704 1.00 0.00 H new ATOM 0 HB ILE A 518 4.274 2.016 -0.920 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.909 2.557 0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.833 3.858 -0.390 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.759 4.316 -1.640 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.280 3.386 -1.304 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.863 4.586 -0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.980 4.738 1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.423 5.179 1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.500 3.857 2.338 1.00 0.00 H new ATOM 339 N GLY A 519 1.984 0.405 -0.362 1.00 0.00 N ATOM 340 CA GLY A 519 0.814 -0.196 -0.977 1.00 0.00 C ATOM 341 C GLY A 519 -0.263 -0.535 0.035 1.00 0.00 C ATOM 342 O GLY A 519 -1.453 -0.370 -0.235 1.00 0.00 O ATOM 0 H GLY A 519 2.855 -0.107 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.407 0.488 -1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.110 -1.102 -1.505 1.00 0.00 H new ATOM 346 N LEU A 520 0.154 -1.012 1.203 1.00 0.00 N ATOM 347 CA LEU A 520 -0.784 -1.377 2.259 1.00 0.00 C ATOM 348 C LEU A 520 -1.416 -0.135 2.878 1.00 0.00 C ATOM 349 O LEU A 520 -2.638 0.004 2.903 1.00 0.00 O ATOM 350 CB LEU A 520 -0.073 -2.194 3.339 1.00 0.00 C ATOM 351 CG LEU A 520 -0.808 -2.326 4.673 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.185 -2.939 4.466 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.007 -3.160 5.651 1.00 0.00 C ATOM 0 H LEU A 520 1.135 -1.155 1.443 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.575 -1.982 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.111 -3.195 2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.901 -1.742 3.527 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.936 -1.329 5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.693 -3.025 5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.770 -2.303 3.802 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.080 -3.929 4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.532 -3.243 6.595 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.167 -4.155 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 520 0.970 -2.680 5.824 1.00 0.00 H new ATOM 365 N ASN A 521 -0.575 0.766 3.376 1.00 0.00 N ATOM 366 CA ASN A 521 -1.052 1.997 3.994 1.00 0.00 C ATOM 367 C ASN A 521 -1.985 2.753 3.053 1.00 0.00 C ATOM 368 O ASN A 521 -3.047 3.221 3.460 1.00 0.00 O ATOM 369 CB ASN A 521 0.129 2.888 4.383 1.00 0.00 C ATOM 370 CG ASN A 521 -0.138 3.685 5.646 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.582 3.138 6.656 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.130 4.984 5.593 1.00 0.00 N ATOM 0 H ASN A 521 0.440 0.666 3.363 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.609 1.730 4.892 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.015 2.270 4.528 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.349 3.573 3.564 1.00 0.00 H new ATOM 0 HD21 ASN A 521 -0.031 5.572 6.411 1.00 0.00 H new ATOM 0 HD22 ASN A 521 0.497 5.394 4.734 1.00 0.00 H new ATOM 379 N GLN A 522 -1.578 2.867 1.792 1.00 0.00 N ATOM 380 CA GLN A 522 -2.378 3.566 0.793 1.00 0.00 C ATOM 381 C GLN A 522 -3.747 2.913 0.637 1.00 0.00 C ATOM 382 O GLN A 522 -4.708 3.555 0.211 1.00 0.00 O ATOM 383 CB GLN A 522 -1.650 3.581 -0.553 1.00 0.00 C ATOM 384 CG GLN A 522 -0.675 4.738 -0.704 1.00 0.00 C ATOM 385 CD GLN A 522 -0.666 5.313 -2.107 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.970 4.619 -3.077 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.315 6.589 -2.221 1.00 0.00 N ATOM 0 H GLN A 522 -0.701 2.485 1.439 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.522 4.592 1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.109 2.643 -0.675 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.387 3.630 -1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.936 5.524 0.005 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.329 4.398 -0.448 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.071 7.127 -1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.290 7.031 -3.140 1.00 0.00 H new ATOM 396 N HIS A 523 -3.829 1.632 0.983 1.00 0.00 N ATOM 397 CA HIS A 523 -5.082 0.891 0.882 1.00 0.00 C ATOM 398 C HIS A 523 -5.916 1.060 2.148 1.00 0.00 C ATOM 399 O HIS A 523 -7.146 1.055 2.097 1.00 0.00 O ATOM 400 CB HIS A 523 -4.803 -0.591 0.634 1.00 0.00 C ATOM 401 CG HIS A 523 -5.959 -1.482 0.970 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.959 -1.789 0.071 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.271 -2.135 2.114 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.836 -2.591 0.648 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.442 -2.816 1.889 1.00 0.00 N ATOM 0 H HIS A 523 -3.043 1.086 1.336 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.647 1.292 0.040 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.539 -0.732 -0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.938 -0.893 1.224 1.00 0.00 H new ATOM 0 HD1 HIS A 523 -7.013 -1.450 -0.889 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.704 -2.123 3.033 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.724 -2.994 0.184 1.00 0.00 H new ATOM 413 N ARG A 524 -5.239 1.208 3.282 1.00 0.00 N ATOM 414 CA ARG A 524 -5.919 1.376 4.561 1.00 0.00 C ATOM 415 C ARG A 524 -6.708 2.681 4.590 1.00 0.00 C ATOM 416 O ARG A 524 -7.560 2.884 5.456 1.00 0.00 O ATOM 417 CB ARG A 524 -4.906 1.353 5.707 1.00 0.00 C ATOM 418 CG ARG A 524 -4.617 -0.041 6.237 1.00 0.00 C ATOM 419 CD ARG A 524 -3.177 -0.170 6.711 1.00 0.00 C ATOM 420 NE ARG A 524 -3.034 -1.175 7.760 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.935 -1.322 8.493 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.890 -0.532 8.291 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.881 -2.260 9.430 1.00 0.00 N ATOM 0 H ARG A 524 -4.221 1.215 3.341 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.617 0.548 4.685 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.974 1.803 5.366 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.279 1.972 6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.294 -0.266 7.061 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.811 -0.776 5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.540 -0.434 5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.830 0.794 7.083 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.821 -1.799 7.940 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.928 0.190 7.572 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -0.048 -0.646 8.855 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.683 -2.869 9.588 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.037 -2.372 9.992 1.00 0.00 H new ATOM 437 N ARG A 525 -6.418 3.563 3.640 1.00 0.00 N ATOM 438 CA ARG A 525 -7.099 4.850 3.558 1.00 0.00 C ATOM 439 C ARG A 525 -8.612 4.662 3.500 1.00 0.00 C ATOM 440 O ARG A 525 -9.372 5.542 3.904 1.00 0.00 O ATOM 441 CB ARG A 525 -6.623 5.625 2.327 1.00 0.00 C ATOM 442 CG ARG A 525 -5.117 5.816 2.273 1.00 0.00 C ATOM 443 CD ARG A 525 -4.716 6.767 1.155 1.00 0.00 C ATOM 444 NE ARG A 525 -5.382 6.444 -0.104 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.413 7.261 -1.150 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.817 8.444 -1.089 1.00 0.00 N ATOM 447 NH2 ARG A 525 -6.040 6.896 -2.261 1.00 0.00 N ATOM 0 H ARG A 525 -5.716 3.410 2.916 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.855 5.420 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.946 5.098 1.429 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.105 6.602 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.764 6.206 3.228 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.632 4.851 2.123 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -4.962 7.789 1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -3.636 6.726 1.015 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.849 5.541 -0.184 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.333 8.728 -0.237 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.842 9.070 -1.894 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -6.499 5.987 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -6.063 7.525 -3.064 1.00 0.00 H new ATOM 461 N ILE A 526 -9.041 3.510 2.995 1.00 0.00 N ATOM 462 CA ILE A 526 -10.462 3.206 2.886 1.00 0.00 C ATOM 463 C ILE A 526 -11.070 2.920 4.255 1.00 0.00 C ATOM 464 O ILE A 526 -12.258 3.156 4.480 1.00 0.00 O ATOM 465 CB ILE A 526 -10.710 1.998 1.964 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.276 0.704 2.654 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.971 2.177 0.646 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.405 -0.522 1.777 1.00 0.00 C ATOM 0 H ILE A 526 -8.424 2.772 2.655 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.941 4.086 2.455 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.777 1.934 1.753 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.239 0.803 2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.876 0.562 3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.156 1.315 0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.325 3.081 0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.901 2.264 0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.080 -1.402 2.332 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.445 -0.647 1.477 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.783 -0.402 0.890 1.00 0.00 H new ATOM 480 N HIS A 527 -10.248 2.412 5.167 1.00 0.00 N ATOM 481 CA HIS A 527 -10.704 2.096 6.516 1.00 0.00 C ATOM 482 C HIS A 527 -10.484 3.278 7.455 1.00 0.00 C ATOM 483 O HIS A 527 -11.360 3.627 8.247 1.00 0.00 O ATOM 484 CB HIS A 527 -9.972 0.863 7.049 1.00 0.00 C ATOM 485 CG HIS A 527 -9.975 -0.293 6.097 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.128 -0.932 5.693 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.957 -0.923 5.467 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.819 -1.907 4.857 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.507 -1.923 4.702 1.00 0.00 N ATOM 0 H HIS A 527 -9.263 2.210 4.997 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.772 1.884 6.471 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.941 1.133 7.277 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.435 0.553 7.986 1.00 0.00 H new ATOM 0 HD1 HIS A 527 -12.072 -0.690 5.993 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.907 -0.684 5.550 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.520 -2.577 4.381 1.00 0.00 H new ATOM 497 N THR A 528 -9.307 3.891 7.362 1.00 0.00 N ATOM 498 CA THR A 528 -8.971 5.032 8.204 1.00 0.00 C ATOM 499 C THR A 528 -9.845 6.236 7.873 1.00 0.00 C ATOM 500 O THR A 528 -10.043 6.569 6.705 1.00 0.00 O ATOM 501 CB THR A 528 -7.491 5.428 8.049 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.282 6.054 6.778 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.589 4.209 8.174 1.00 0.00 C ATOM 0 H THR A 528 -8.571 3.616 6.712 1.00 0.00 H new ATOM 0 HA THR A 528 -9.152 4.728 9.235 1.00 0.00 H new ATOM 0 HB THR A 528 -7.240 6.129 8.845 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.339 6.304 6.688 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.548 4.513 8.061 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.729 3.752 9.153 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.842 3.488 7.397 1.00 0.00 H new ATOM 511 N GLY A 529 -10.366 6.887 8.909 1.00 0.00 N ATOM 512 CA GLY A 529 -11.212 8.048 8.705 1.00 0.00 C ATOM 513 C GLY A 529 -12.063 8.365 9.920 1.00 0.00 C ATOM 514 O GLY A 529 -11.562 8.401 11.043 1.00 0.00 O ATOM 0 H GLY A 529 -10.217 6.631 9.885 1.00 0.00 H new ATOM 0 HA2 GLY A 529 -10.589 8.910 8.466 1.00 0.00 H new ATOM 0 HA3 GLY A 529 -11.860 7.875 7.846 1.00 0.00 H new ATOM 518 N GLU A 530 -13.352 8.597 9.693 1.00 0.00 N ATOM 519 CA GLU A 530 -14.272 8.915 10.779 1.00 0.00 C ATOM 520 C GLU A 530 -14.993 7.661 11.267 1.00 0.00 C ATOM 521 O GLU A 530 -16.182 7.475 11.009 1.00 0.00 O ATOM 522 CB GLU A 530 -15.294 9.958 10.321 1.00 0.00 C ATOM 523 CG GLU A 530 -14.723 11.362 10.212 1.00 0.00 C ATOM 524 CD GLU A 530 -15.786 12.436 10.343 1.00 0.00 C ATOM 525 OE1 GLU A 530 -16.740 12.429 9.538 1.00 0.00 O ATOM 526 OE2 GLU A 530 -15.664 13.283 11.253 1.00 0.00 O ATOM 0 H GLU A 530 -13.782 8.571 8.769 1.00 0.00 H new ATOM 0 HA GLU A 530 -13.691 9.324 11.606 1.00 0.00 H new ATOM 0 HB2 GLU A 530 -15.694 9.661 9.351 1.00 0.00 H new ATOM 0 HB3 GLU A 530 -16.129 9.968 11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 530 -13.970 11.505 10.987 1.00 0.00 H new ATOM 0 HG3 GLU A 530 -14.218 11.471 9.252 1.00 0.00 H new ATOM 533 N LYS A 531 -14.263 6.804 11.972 1.00 0.00 N ATOM 534 CA LYS A 531 -14.830 5.567 12.497 1.00 0.00 C ATOM 535 C LYS A 531 -14.442 5.369 13.959 1.00 0.00 C ATOM 536 O LYS A 531 -13.485 5.962 14.459 1.00 0.00 O ATOM 537 CB LYS A 531 -14.357 4.372 11.667 1.00 0.00 C ATOM 538 CG LYS A 531 -15.257 4.058 10.484 1.00 0.00 C ATOM 539 CD LYS A 531 -14.775 2.833 9.726 1.00 0.00 C ATOM 540 CE LYS A 531 -15.823 2.339 8.741 1.00 0.00 C ATOM 541 NZ LYS A 531 -15.212 1.575 7.618 1.00 0.00 N ATOM 0 H LYS A 531 -13.277 6.943 12.193 1.00 0.00 H new ATOM 0 HA LYS A 531 -15.916 5.639 12.433 1.00 0.00 H new ATOM 0 HB2 LYS A 531 -13.349 4.569 11.303 1.00 0.00 H new ATOM 0 HB3 LYS A 531 -14.298 3.494 12.310 1.00 0.00 H new ATOM 0 HG2 LYS A 531 -16.276 3.892 10.835 1.00 0.00 H new ATOM 0 HG3 LYS A 531 -15.287 4.915 9.811 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -13.856 3.073 9.191 1.00 0.00 H new ATOM 0 HD3 LYS A 531 -14.535 2.038 10.432 1.00 0.00 H new ATOM 0 HE2 LYS A 531 -16.542 1.706 9.262 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -16.377 3.189 8.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -15.959 1.256 6.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -14.545 2.186 7.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -14.705 0.749 7.995 1.00 0.00 H new ATOM 555 N PRO A 532 -15.201 4.516 14.663 1.00 0.00 N ATOM 556 CA PRO A 532 -14.955 4.219 16.077 1.00 0.00 C ATOM 557 C PRO A 532 -13.679 3.410 16.286 1.00 0.00 C ATOM 558 O PRO A 532 -13.706 2.180 16.290 1.00 0.00 O ATOM 559 CB PRO A 532 -16.181 3.399 16.486 1.00 0.00 C ATOM 560 CG PRO A 532 -16.664 2.782 15.219 1.00 0.00 C ATOM 561 CD PRO A 532 -16.358 3.775 14.132 1.00 0.00 C ATOM 0 HA PRO A 532 -14.816 5.126 16.666 1.00 0.00 H new ATOM 0 HB2 PRO A 532 -15.921 2.639 17.223 1.00 0.00 H new ATOM 0 HB3 PRO A 532 -16.947 4.030 16.936 1.00 0.00 H new ATOM 0 HG2 PRO A 532 -16.163 1.832 15.032 1.00 0.00 H new ATOM 0 HG3 PRO A 532 -17.733 2.575 15.269 1.00 0.00 H new ATOM 0 HD2 PRO A 532 -16.120 3.280 13.191 1.00 0.00 H new ATOM 0 HD3 PRO A 532 -17.204 4.435 13.940 1.00 0.00 H new ATOM 569 N SER A 533 -12.562 4.110 16.460 1.00 0.00 N ATOM 570 CA SER A 533 -11.275 3.456 16.666 1.00 0.00 C ATOM 571 C SER A 533 -11.324 2.530 17.877 1.00 0.00 C ATOM 572 O SER A 533 -11.662 2.952 18.982 1.00 0.00 O ATOM 573 CB SER A 533 -10.173 4.501 16.852 1.00 0.00 C ATOM 574 OG SER A 533 -10.140 4.975 18.187 1.00 0.00 O ATOM 0 H SER A 533 -12.523 5.129 16.462 1.00 0.00 H new ATOM 0 HA SER A 533 -11.053 2.858 15.782 1.00 0.00 H new ATOM 0 HB2 SER A 533 -9.208 4.066 16.593 1.00 0.00 H new ATOM 0 HB3 SER A 533 -10.340 5.335 16.171 1.00 0.00 H new ATOM 0 HG SER A 533 -10.917 4.631 18.676 1.00 0.00 H new ATOM 580 N GLY A 534 -10.982 1.264 17.660 1.00 0.00 N ATOM 581 CA GLY A 534 -10.994 0.297 18.743 1.00 0.00 C ATOM 582 C GLY A 534 -10.591 -1.091 18.284 1.00 0.00 C ATOM 583 O GLY A 534 -11.402 -2.017 18.250 1.00 0.00 O ATOM 0 H GLY A 534 -10.697 0.890 16.755 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.315 0.628 19.529 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.992 0.257 19.179 1.00 0.00 H new ATOM 587 N PRO A 535 -9.310 -1.249 17.919 1.00 0.00 N ATOM 588 CA PRO A 535 -8.772 -2.531 17.453 1.00 0.00 C ATOM 589 C PRO A 535 -8.683 -3.564 18.571 1.00 0.00 C ATOM 590 O PRO A 535 -9.134 -3.321 19.691 1.00 0.00 O ATOM 591 CB PRO A 535 -7.373 -2.167 16.949 1.00 0.00 C ATOM 592 CG PRO A 535 -7.004 -0.941 17.711 1.00 0.00 C ATOM 593 CD PRO A 535 -8.288 -0.190 17.935 1.00 0.00 C ATOM 0 HA PRO A 535 -9.408 -2.988 16.695 1.00 0.00 H new ATOM 0 HB2 PRO A 535 -6.664 -2.975 17.131 1.00 0.00 H new ATOM 0 HB3 PRO A 535 -7.375 -1.980 15.875 1.00 0.00 H new ATOM 0 HG2 PRO A 535 -6.532 -1.198 18.659 1.00 0.00 H new ATOM 0 HG3 PRO A 535 -6.290 -0.335 17.153 1.00 0.00 H new ATOM 0 HD2 PRO A 535 -8.280 0.346 18.884 1.00 0.00 H new ATOM 0 HD3 PRO A 535 -8.463 0.549 17.153 1.00 0.00 H new ATOM 601 N SER A 536 -8.099 -4.717 18.261 1.00 0.00 N ATOM 602 CA SER A 536 -7.954 -5.788 19.239 1.00 0.00 C ATOM 603 C SER A 536 -6.498 -5.939 19.668 1.00 0.00 C ATOM 604 O SER A 536 -5.625 -5.200 19.212 1.00 0.00 O ATOM 605 CB SER A 536 -8.467 -7.108 18.661 1.00 0.00 C ATOM 606 OG SER A 536 -8.674 -8.067 19.684 1.00 0.00 O ATOM 0 H SER A 536 -7.718 -4.933 17.340 1.00 0.00 H new ATOM 0 HA SER A 536 -8.547 -5.529 20.116 1.00 0.00 H new ATOM 0 HB2 SER A 536 -9.401 -6.936 18.126 1.00 0.00 H new ATOM 0 HB3 SER A 536 -7.750 -7.494 17.936 1.00 0.00 H new ATOM 0 HG SER A 536 -9.003 -8.901 19.289 1.00 0.00 H new ATOM 612 N SER A 537 -6.244 -6.902 20.548 1.00 0.00 N ATOM 613 CA SER A 537 -4.894 -7.149 21.043 1.00 0.00 C ATOM 614 C SER A 537 -4.128 -8.067 20.095 1.00 0.00 C ATOM 615 O SER A 537 -4.722 -8.852 19.357 1.00 0.00 O ATOM 616 CB SER A 537 -4.946 -7.768 22.441 1.00 0.00 C ATOM 617 OG SER A 537 -3.692 -7.662 23.092 1.00 0.00 O ATOM 0 H SER A 537 -6.955 -7.524 20.933 1.00 0.00 H new ATOM 0 HA SER A 537 -4.372 -6.194 21.096 1.00 0.00 H new ATOM 0 HB2 SER A 537 -5.711 -7.268 23.035 1.00 0.00 H new ATOM 0 HB3 SER A 537 -5.234 -8.817 22.367 1.00 0.00 H new ATOM 0 HG SER A 537 -3.752 -8.063 23.984 1.00 0.00 H new ATOM 623 N GLY A 538 -2.803 -7.963 20.123 1.00 0.00 N ATOM 624 CA GLY A 538 -1.976 -8.789 19.263 1.00 0.00 C ATOM 625 C GLY A 538 -1.784 -10.188 19.813 1.00 0.00 C ATOM 626 O GLY A 538 -1.320 -10.329 20.943 1.00 0.00 O ATOM 0 H GLY A 538 -2.288 -7.322 20.726 1.00 0.00 H new ATOM 0 HA2 GLY A 538 -2.432 -8.850 18.275 1.00 0.00 H new ATOM 0 HA3 GLY A 538 -1.003 -8.315 19.136 1.00 0.00 H new TER 630 GLY A 538 HETATM 631 ZN ZN A 201 -8.145 -3.250 3.819 1.00 0.00 ZN