USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=12 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 -4:sc= 0.95 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 180:sc= 0 USER MOD Single : A 500 THR OG1 : rot 180:sc=-0.00192 USER MOD Single : A 503 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.118) USER MOD Single : A 512 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 515 SER OG : rot 180:sc= 0.0056 USER MOD Single : A 517 HIS : no HD1:sc= -0.0462 X(o=-0.046,f=-0.42) USER MOD Single : A 521 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 522 GLN : amide:sc= -0.188 K(o=-0.19,f=-2.3!) USER MOD Single : A 528 THR OG1 : rot 180:sc= -0.427 USER MOD Single : A 531 LYS NZ :NH3+ 166:sc= -0.0218 (180deg=-0.317) USER MOD Single : A 533 SER OG : rot 180:sc= 0 USER MOD Single : A 536 SER OG : rot -53:sc= 0.0491 USER MOD Single : A 537 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 493 -13.770 -29.163 -14.635 1.00 0.00 N ATOM 2 CA GLY A 493 -13.442 -27.805 -14.243 1.00 0.00 C ATOM 3 C GLY A 493 -12.342 -27.752 -13.202 1.00 0.00 C ATOM 4 O GLY A 493 -12.351 -28.520 -12.239 1.00 0.00 O ATOM 0 HA2 GLY A 493 -13.133 -27.241 -15.123 1.00 0.00 H new ATOM 0 HA3 GLY A 493 -14.334 -27.318 -13.849 1.00 0.00 H new ATOM 8 N SER A 494 -11.390 -26.844 -13.394 1.00 0.00 N ATOM 9 CA SER A 494 -10.275 -26.698 -12.467 1.00 0.00 C ATOM 10 C SER A 494 -9.638 -25.317 -12.597 1.00 0.00 C ATOM 11 O SER A 494 -9.445 -24.812 -13.702 1.00 0.00 O ATOM 12 CB SER A 494 -9.226 -27.782 -12.722 1.00 0.00 C ATOM 13 OG SER A 494 -9.724 -29.064 -12.381 1.00 0.00 O ATOM 0 H SER A 494 -11.369 -26.199 -14.184 1.00 0.00 H new ATOM 0 HA SER A 494 -10.661 -26.808 -11.453 1.00 0.00 H new ATOM 0 HB2 SER A 494 -8.933 -27.770 -13.772 1.00 0.00 H new ATOM 0 HB3 SER A 494 -8.330 -27.570 -12.139 1.00 0.00 H new ATOM 0 HG SER A 494 -10.616 -28.974 -11.984 1.00 0.00 H new ATOM 19 N SER A 495 -9.313 -24.713 -11.458 1.00 0.00 N ATOM 20 CA SER A 495 -8.702 -23.389 -11.443 1.00 0.00 C ATOM 21 C SER A 495 -7.499 -23.357 -10.505 1.00 0.00 C ATOM 22 O SER A 495 -7.391 -24.171 -9.588 1.00 0.00 O ATOM 23 CB SER A 495 -9.725 -22.336 -11.015 1.00 0.00 C ATOM 24 OG SER A 495 -11.026 -22.676 -11.464 1.00 0.00 O ATOM 0 H SER A 495 -9.463 -25.119 -10.534 1.00 0.00 H new ATOM 0 HA SER A 495 -8.360 -23.162 -12.453 1.00 0.00 H new ATOM 0 HB2 SER A 495 -9.724 -22.244 -9.929 1.00 0.00 H new ATOM 0 HB3 SER A 495 -9.441 -21.364 -11.417 1.00 0.00 H new ATOM 0 HG SER A 495 -11.662 -21.988 -11.176 1.00 0.00 H new ATOM 30 N GLY A 496 -6.597 -22.410 -10.741 1.00 0.00 N ATOM 31 CA GLY A 496 -5.414 -22.288 -9.910 1.00 0.00 C ATOM 32 C GLY A 496 -4.241 -21.682 -10.655 1.00 0.00 C ATOM 33 O GLY A 496 -3.935 -22.085 -11.778 1.00 0.00 O ATOM 0 H GLY A 496 -6.664 -21.725 -11.493 1.00 0.00 H new ATOM 0 HA2 GLY A 496 -5.646 -21.672 -9.041 1.00 0.00 H new ATOM 0 HA3 GLY A 496 -5.133 -23.273 -9.536 1.00 0.00 H new ATOM 37 N SER A 497 -3.583 -20.711 -10.031 1.00 0.00 N ATOM 38 CA SER A 497 -2.440 -20.045 -10.645 1.00 0.00 C ATOM 39 C SER A 497 -1.191 -20.206 -9.784 1.00 0.00 C ATOM 40 O SER A 497 -1.175 -19.822 -8.615 1.00 0.00 O ATOM 41 CB SER A 497 -2.741 -18.559 -10.854 1.00 0.00 C ATOM 42 OG SER A 497 -1.760 -17.951 -11.676 1.00 0.00 O ATOM 0 H SER A 497 -3.821 -20.368 -9.101 1.00 0.00 H new ATOM 0 HA SER A 497 -2.256 -20.511 -11.613 1.00 0.00 H new ATOM 0 HB2 SER A 497 -3.724 -18.445 -11.310 1.00 0.00 H new ATOM 0 HB3 SER A 497 -2.776 -18.053 -9.889 1.00 0.00 H new ATOM 0 HG SER A 497 -1.976 -17.003 -11.796 1.00 0.00 H new ATOM 48 N SER A 498 -0.144 -20.776 -10.373 1.00 0.00 N ATOM 49 CA SER A 498 1.109 -20.992 -9.660 1.00 0.00 C ATOM 50 C SER A 498 1.850 -19.675 -9.452 1.00 0.00 C ATOM 51 O SER A 498 1.655 -18.715 -10.196 1.00 0.00 O ATOM 52 CB SER A 498 1.996 -21.973 -10.430 1.00 0.00 C ATOM 53 OG SER A 498 2.539 -21.367 -11.590 1.00 0.00 O ATOM 0 H SER A 498 -0.139 -21.096 -11.341 1.00 0.00 H new ATOM 0 HA SER A 498 0.874 -21.415 -8.683 1.00 0.00 H new ATOM 0 HB2 SER A 498 2.803 -22.321 -9.786 1.00 0.00 H new ATOM 0 HB3 SER A 498 1.414 -22.850 -10.713 1.00 0.00 H new ATOM 0 HG SER A 498 3.103 -22.014 -12.063 1.00 0.00 H new ATOM 59 N GLY A 499 2.704 -19.638 -8.433 1.00 0.00 N ATOM 60 CA GLY A 499 3.461 -18.434 -8.144 1.00 0.00 C ATOM 61 C GLY A 499 3.001 -17.751 -6.871 1.00 0.00 C ATOM 62 O GLY A 499 1.882 -17.243 -6.800 1.00 0.00 O ATOM 0 H GLY A 499 2.885 -20.420 -7.803 1.00 0.00 H new ATOM 0 HA2 GLY A 499 4.518 -18.685 -8.056 1.00 0.00 H new ATOM 0 HA3 GLY A 499 3.367 -17.740 -8.979 1.00 0.00 H new ATOM 66 N THR A 500 3.866 -17.739 -5.862 1.00 0.00 N ATOM 67 CA THR A 500 3.542 -17.116 -4.585 1.00 0.00 C ATOM 68 C THR A 500 4.715 -16.296 -4.060 1.00 0.00 C ATOM 69 O THR A 500 5.871 -16.575 -4.374 1.00 0.00 O ATOM 70 CB THR A 500 3.152 -18.167 -3.529 1.00 0.00 C ATOM 71 OG1 THR A 500 2.767 -17.520 -2.311 1.00 0.00 O ATOM 72 CG2 THR A 500 4.308 -19.119 -3.260 1.00 0.00 C ATOM 0 H THR A 500 4.797 -18.154 -5.905 1.00 0.00 H new ATOM 0 HA THR A 500 2.692 -16.457 -4.762 1.00 0.00 H new ATOM 0 HB THR A 500 2.311 -18.742 -3.915 1.00 0.00 H new ATOM 0 HG1 THR A 500 2.519 -18.196 -1.646 1.00 0.00 H new ATOM 0 HG21 THR A 500 4.009 -19.852 -2.511 1.00 0.00 H new ATOM 0 HG22 THR A 500 4.579 -19.633 -4.183 1.00 0.00 H new ATOM 0 HG23 THR A 500 5.166 -18.555 -2.893 1.00 0.00 H new ATOM 80 N GLY A 501 4.409 -15.281 -3.256 1.00 0.00 N ATOM 81 CA GLY A 501 5.450 -14.437 -2.699 1.00 0.00 C ATOM 82 C GLY A 501 5.153 -14.015 -1.274 1.00 0.00 C ATOM 83 O GLY A 501 4.003 -14.047 -0.837 1.00 0.00 O ATOM 0 H GLY A 501 3.460 -15.029 -2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 501 6.400 -14.971 -2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 501 5.566 -13.549 -3.321 1.00 0.00 H new ATOM 87 N GLU A 502 6.193 -13.619 -0.546 1.00 0.00 N ATOM 88 CA GLU A 502 6.037 -13.192 0.839 1.00 0.00 C ATOM 89 C GLU A 502 5.276 -11.871 0.919 1.00 0.00 C ATOM 90 O GLU A 502 5.691 -10.866 0.342 1.00 0.00 O ATOM 91 CB GLU A 502 7.406 -13.045 1.508 1.00 0.00 C ATOM 92 CG GLU A 502 8.217 -14.329 1.521 1.00 0.00 C ATOM 93 CD GLU A 502 9.286 -14.333 2.596 1.00 0.00 C ATOM 94 OE1 GLU A 502 9.102 -13.641 3.619 1.00 0.00 O ATOM 95 OE2 GLU A 502 10.308 -15.029 2.414 1.00 0.00 O ATOM 0 H GLU A 502 7.152 -13.585 -0.893 1.00 0.00 H new ATOM 0 HA GLU A 502 5.463 -13.955 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.973 -12.272 0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.265 -12.704 2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 502 7.548 -15.175 1.676 1.00 0.00 H new ATOM 0 HG3 GLU A 502 8.686 -14.468 0.547 1.00 0.00 H new ATOM 102 N LYS A 503 4.158 -11.882 1.637 1.00 0.00 N ATOM 103 CA LYS A 503 3.337 -10.687 1.794 1.00 0.00 C ATOM 104 C LYS A 503 3.203 -10.309 3.266 1.00 0.00 C ATOM 105 O LYS A 503 2.164 -10.516 3.892 1.00 0.00 O ATOM 106 CB LYS A 503 1.951 -10.912 1.186 1.00 0.00 C ATOM 107 CG LYS A 503 1.931 -10.827 -0.331 1.00 0.00 C ATOM 108 CD LYS A 503 0.541 -11.089 -0.886 1.00 0.00 C ATOM 109 CE LYS A 503 0.601 -11.647 -2.299 1.00 0.00 C ATOM 110 NZ LYS A 503 1.059 -13.064 -2.317 1.00 0.00 N ATOM 0 H LYS A 503 3.799 -12.706 2.120 1.00 0.00 H new ATOM 0 HA LYS A 503 3.828 -9.867 1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.584 -11.892 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.261 -10.172 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.269 -9.840 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.632 -11.551 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.016 -11.791 -0.238 1.00 0.00 H new ATOM 0 HD3 LYS A 503 -0.033 -10.163 -0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 503 -0.385 -11.578 -2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.277 -11.039 -2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 0.849 -13.485 -3.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 2.084 -13.100 -2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 0.565 -13.598 -1.574 1.00 0.00 H new ATOM 124 N PRO A 504 4.278 -9.740 3.832 1.00 0.00 N ATOM 125 CA PRO A 504 4.303 -9.319 5.236 1.00 0.00 C ATOM 126 C PRO A 504 3.406 -8.114 5.496 1.00 0.00 C ATOM 127 O PRO A 504 3.094 -7.797 6.644 1.00 0.00 O ATOM 128 CB PRO A 504 5.771 -8.954 5.470 1.00 0.00 C ATOM 129 CG PRO A 504 6.291 -8.592 4.121 1.00 0.00 C ATOM 130 CD PRO A 504 5.550 -9.463 3.145 1.00 0.00 C ATOM 0 HA PRO A 504 3.932 -10.098 5.902 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.866 -8.122 6.167 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.324 -9.791 5.896 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.123 -7.536 3.908 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.366 -8.762 4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.391 -8.955 2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.098 -10.380 2.929 1.00 0.00 H new ATOM 138 N PHE A 505 2.994 -7.447 4.424 1.00 0.00 N ATOM 139 CA PHE A 505 2.132 -6.276 4.537 1.00 0.00 C ATOM 140 C PHE A 505 0.698 -6.615 4.141 1.00 0.00 C ATOM 141 O PHE A 505 0.242 -6.261 3.054 1.00 0.00 O ATOM 142 CB PHE A 505 2.661 -5.140 3.657 1.00 0.00 C ATOM 143 CG PHE A 505 4.085 -4.766 3.953 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.401 -4.026 5.081 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.108 -5.155 3.103 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.710 -3.680 5.356 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.419 -4.813 3.373 1.00 0.00 C ATOM 148 CZ PHE A 505 6.721 -4.073 4.500 1.00 0.00 C ATOM 0 H PHE A 505 3.243 -7.697 3.467 1.00 0.00 H new ATOM 0 HA PHE A 505 2.136 -5.953 5.578 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.581 -5.434 2.611 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.028 -4.263 3.791 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.615 -3.716 5.753 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.878 -5.732 2.220 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.943 -3.103 6.239 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.207 -5.124 2.704 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.745 -3.802 4.711 1.00 0.00 H new ATOM 158 N ASP A 506 -0.007 -7.305 5.031 1.00 0.00 N ATOM 159 CA ASP A 506 -1.390 -7.692 4.776 1.00 0.00 C ATOM 160 C ASP A 506 -2.348 -6.902 5.662 1.00 0.00 C ATOM 161 O ASP A 506 -2.253 -6.943 6.889 1.00 0.00 O ATOM 162 CB ASP A 506 -1.573 -9.192 5.015 1.00 0.00 C ATOM 163 CG ASP A 506 -0.754 -9.696 6.187 1.00 0.00 C ATOM 164 OD1 ASP A 506 0.425 -10.051 5.978 1.00 0.00 O ATOM 165 OD2 ASP A 506 -1.291 -9.734 7.313 1.00 0.00 O ATOM 0 H ASP A 506 0.356 -7.608 5.935 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.619 -7.467 3.734 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.627 -9.402 5.195 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.288 -9.738 4.115 1.00 0.00 H new ATOM 170 N CYS A 507 -3.270 -6.182 5.032 1.00 0.00 N ATOM 171 CA CYS A 507 -4.245 -5.381 5.761 1.00 0.00 C ATOM 172 C CYS A 507 -4.988 -6.230 6.789 1.00 0.00 C ATOM 173 O CYS A 507 -5.685 -7.182 6.435 1.00 0.00 O ATOM 174 CB CYS A 507 -5.243 -4.746 4.791 1.00 0.00 C ATOM 175 SG CYS A 507 -6.294 -3.460 5.540 1.00 0.00 S ATOM 0 H CYS A 507 -3.362 -6.137 4.017 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.708 -4.592 6.287 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.694 -4.311 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.882 -5.528 4.380 1.00 0.00 H new ATOM 180 N ILE A 508 -4.834 -5.879 8.061 1.00 0.00 N ATOM 181 CA ILE A 508 -5.490 -6.607 9.139 1.00 0.00 C ATOM 182 C ILE A 508 -6.921 -6.119 9.341 1.00 0.00 C ATOM 183 O ILE A 508 -7.713 -6.757 10.035 1.00 0.00 O ATOM 184 CB ILE A 508 -4.720 -6.465 10.465 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.678 -4.999 10.902 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.311 -7.021 10.322 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.000 -4.786 12.237 1.00 0.00 C ATOM 0 H ILE A 508 -4.260 -5.094 8.370 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.504 -7.657 8.847 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.240 -7.039 11.232 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -4.157 -4.416 10.142 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.697 -4.615 10.956 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.780 -6.913 11.268 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.362 -8.076 10.052 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.781 -6.473 9.543 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.007 -3.724 12.483 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.534 -5.341 13.009 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -2.970 -5.139 12.183 1.00 0.00 H new ATOM 199 N ASP A 509 -7.246 -4.987 8.727 1.00 0.00 N ATOM 200 CA ASP A 509 -8.582 -4.414 8.836 1.00 0.00 C ATOM 201 C ASP A 509 -9.597 -5.252 8.065 1.00 0.00 C ATOM 202 O ASP A 509 -10.653 -5.607 8.591 1.00 0.00 O ATOM 203 CB ASP A 509 -8.589 -2.976 8.315 1.00 0.00 C ATOM 204 CG ASP A 509 -7.480 -2.137 8.918 1.00 0.00 C ATOM 205 OD1 ASP A 509 -7.655 -1.650 10.055 1.00 0.00 O ATOM 206 OD2 ASP A 509 -6.436 -1.968 8.254 1.00 0.00 O ATOM 0 H ASP A 509 -6.602 -4.448 8.148 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.864 -4.411 9.889 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.485 -2.985 7.230 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.551 -2.516 8.539 1.00 0.00 H new ATOM 211 N CYS A 510 -9.271 -5.565 6.816 1.00 0.00 N ATOM 212 CA CYS A 510 -10.154 -6.360 5.970 1.00 0.00 C ATOM 213 C CYS A 510 -9.567 -7.747 5.724 1.00 0.00 C ATOM 214 O CYS A 510 -10.294 -8.737 5.656 1.00 0.00 O ATOM 215 CB CYS A 510 -10.392 -5.650 4.636 1.00 0.00 C ATOM 216 SG CYS A 510 -8.865 -5.215 3.742 1.00 0.00 S ATOM 0 H CYS A 510 -8.401 -5.280 6.366 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.107 -6.474 6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -11.003 -6.290 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.965 -4.741 4.818 1.00 0.00 H new ATOM 221 N GLY A 511 -8.245 -7.809 5.590 1.00 0.00 N ATOM 222 CA GLY A 511 -7.583 -9.078 5.353 1.00 0.00 C ATOM 223 C GLY A 511 -6.899 -9.131 4.001 1.00 0.00 C ATOM 224 O GLY A 511 -6.605 -10.211 3.487 1.00 0.00 O ATOM 0 H GLY A 511 -7.622 -7.003 5.641 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.846 -9.252 6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.314 -9.884 5.419 1.00 0.00 H new ATOM 228 N LYS A 512 -6.646 -7.963 3.422 1.00 0.00 N ATOM 229 CA LYS A 512 -5.993 -7.879 2.121 1.00 0.00 C ATOM 230 C LYS A 512 -4.502 -8.177 2.240 1.00 0.00 C ATOM 231 O LYS A 512 -3.967 -8.281 3.343 1.00 0.00 O ATOM 232 CB LYS A 512 -6.199 -6.490 1.512 1.00 0.00 C ATOM 233 CG LYS A 512 -7.398 -6.405 0.584 1.00 0.00 C ATOM 234 CD LYS A 512 -7.135 -5.467 -0.583 1.00 0.00 C ATOM 235 CE LYS A 512 -6.101 -6.043 -1.538 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.736 -6.809 -2.646 1.00 0.00 N ATOM 0 H LYS A 512 -6.883 -7.060 3.833 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.444 -8.626 1.468 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.320 -5.764 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.302 -6.208 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.638 -7.399 0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.267 -6.058 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -8.065 -5.283 -1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.788 -4.505 -0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.500 -5.234 -1.953 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.422 -6.695 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.998 -7.185 -3.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.289 -7.596 -2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.365 -6.181 -3.187 1.00 0.00 H new ATOM 250 N ALA A 513 -3.837 -8.312 1.097 1.00 0.00 N ATOM 251 CA ALA A 513 -2.407 -8.594 1.075 1.00 0.00 C ATOM 252 C ALA A 513 -1.666 -7.604 0.183 1.00 0.00 C ATOM 253 O ALA A 513 -2.186 -7.168 -0.844 1.00 0.00 O ATOM 254 CB ALA A 513 -2.158 -10.020 0.604 1.00 0.00 C ATOM 0 H ALA A 513 -4.265 -8.231 0.175 1.00 0.00 H new ATOM 0 HA ALA A 513 -2.024 -8.485 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.086 -10.217 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.648 -10.718 1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.561 -10.147 -0.401 1.00 0.00 H new ATOM 260 N PHE A 514 -0.448 -7.251 0.582 1.00 0.00 N ATOM 261 CA PHE A 514 0.364 -6.310 -0.180 1.00 0.00 C ATOM 262 C PHE A 514 1.848 -6.631 -0.035 1.00 0.00 C ATOM 263 O PHE A 514 2.290 -7.122 1.004 1.00 0.00 O ATOM 264 CB PHE A 514 0.093 -4.878 0.283 1.00 0.00 C ATOM 265 CG PHE A 514 -1.356 -4.487 0.209 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.203 -4.709 1.282 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.870 -3.897 -0.935 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.536 -4.352 1.215 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.202 -3.537 -1.007 1.00 0.00 C ATOM 270 CZ PHE A 514 -4.036 -3.764 0.070 1.00 0.00 C ATOM 0 H PHE A 514 -0.002 -7.603 1.429 1.00 0.00 H new ATOM 0 HA PHE A 514 0.091 -6.402 -1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.439 -4.765 1.310 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.678 -4.190 -0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.817 -5.166 2.181 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.222 -3.717 -1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.187 -4.533 2.058 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.590 -3.079 -1.904 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.077 -3.482 0.017 1.00 0.00 H new ATOM 280 N SER A 515 2.614 -6.352 -1.086 1.00 0.00 N ATOM 281 CA SER A 515 4.048 -6.614 -1.078 1.00 0.00 C ATOM 282 C SER A 515 4.837 -5.319 -0.914 1.00 0.00 C ATOM 283 O SER A 515 5.985 -5.219 -1.348 1.00 0.00 O ATOM 284 CB SER A 515 4.466 -7.319 -2.370 1.00 0.00 C ATOM 285 OG SER A 515 3.656 -6.910 -3.459 1.00 0.00 O ATOM 0 H SER A 515 2.265 -5.945 -1.953 1.00 0.00 H new ATOM 0 HA SER A 515 4.269 -7.263 -0.230 1.00 0.00 H new ATOM 0 HB2 SER A 515 5.511 -7.098 -2.587 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.389 -8.399 -2.240 1.00 0.00 H new ATOM 0 HG SER A 515 3.944 -7.373 -4.273 1.00 0.00 H new ATOM 291 N ASP A 516 4.212 -4.329 -0.286 1.00 0.00 N ATOM 292 CA ASP A 516 4.854 -3.039 -0.064 1.00 0.00 C ATOM 293 C ASP A 516 4.119 -2.244 1.011 1.00 0.00 C ATOM 294 O ASP A 516 2.893 -2.136 0.989 1.00 0.00 O ATOM 295 CB ASP A 516 4.901 -2.237 -1.365 1.00 0.00 C ATOM 296 CG ASP A 516 6.267 -2.279 -2.022 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.259 -1.920 -1.353 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.345 -2.672 -3.205 1.00 0.00 O ATOM 0 H ASP A 516 3.262 -4.395 0.078 1.00 0.00 H new ATOM 0 HA ASP A 516 5.873 -3.223 0.277 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.156 -2.629 -2.057 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.631 -1.201 -1.160 1.00 0.00 H new ATOM 303 N HIS A 517 4.877 -1.690 1.953 1.00 0.00 N ATOM 304 CA HIS A 517 4.297 -0.906 3.037 1.00 0.00 C ATOM 305 C HIS A 517 3.388 0.190 2.489 1.00 0.00 C ATOM 306 O HIS A 517 2.217 0.280 2.859 1.00 0.00 O ATOM 307 CB HIS A 517 5.402 -0.287 3.894 1.00 0.00 C ATOM 308 CG HIS A 517 4.970 0.944 4.630 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.457 2.202 4.344 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.090 1.105 5.646 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.896 3.083 5.153 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.062 2.443 5.952 1.00 0.00 N ATOM 0 H HIS A 517 5.893 -1.770 1.987 1.00 0.00 H new ATOM 0 HA HIS A 517 3.698 -1.574 3.656 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.750 -1.028 4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.250 -0.040 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.517 0.326 6.126 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.087 4.146 5.160 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.490 2.873 6.679 1.00 0.00 H new ATOM 320 N ILE A 518 3.935 1.020 1.607 1.00 0.00 N ATOM 321 CA ILE A 518 3.172 2.108 1.009 1.00 0.00 C ATOM 322 C ILE A 518 1.859 1.602 0.422 1.00 0.00 C ATOM 323 O ILE A 518 0.805 2.204 0.622 1.00 0.00 O ATOM 324 CB ILE A 518 3.976 2.817 -0.097 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.280 3.381 0.472 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.145 3.924 -0.729 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.072 4.339 1.624 1.00 0.00 C ATOM 0 H ILE A 518 4.903 0.960 1.291 1.00 0.00 H new ATOM 0 HA ILE A 518 2.960 2.820 1.807 1.00 0.00 H new ATOM 0 HB ILE A 518 4.223 2.089 -0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.909 2.555 0.806 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.822 3.893 -0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.727 4.416 -1.509 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.242 3.497 -1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.870 4.653 0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 518 6.038 4.699 1.977 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.470 5.184 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.558 3.825 2.436 1.00 0.00 H new ATOM 339 N GLY A 519 1.931 0.490 -0.303 1.00 0.00 N ATOM 340 CA GLY A 519 0.741 -0.080 -0.907 1.00 0.00 C ATOM 341 C GLY A 519 -0.317 -0.436 0.120 1.00 0.00 C ATOM 342 O GLY A 519 -1.511 -0.252 -0.119 1.00 0.00 O ATOM 0 H GLY A 519 2.792 -0.026 -0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.325 0.630 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.014 -0.974 -1.467 1.00 0.00 H new ATOM 346 N LEU A 520 0.121 -0.948 1.265 1.00 0.00 N ATOM 347 CA LEU A 520 -0.797 -1.332 2.331 1.00 0.00 C ATOM 348 C LEU A 520 -1.402 -0.101 2.999 1.00 0.00 C ATOM 349 O LEU A 520 -2.621 0.061 3.037 1.00 0.00 O ATOM 350 CB LEU A 520 -0.072 -2.186 3.372 1.00 0.00 C ATOM 351 CG LEU A 520 -0.775 -2.341 4.722 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.181 -2.888 4.532 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.032 -3.245 5.643 1.00 0.00 C ATOM 0 H LEU A 520 1.106 -1.107 1.479 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.604 -1.916 1.889 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.086 -3.179 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.913 -1.753 3.546 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.850 -1.358 5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.665 -2.992 5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.757 -2.203 3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.130 -3.863 4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.483 -3.344 6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.139 -4.228 5.185 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.019 -2.811 5.806 1.00 0.00 H new ATOM 365 N ASN A 521 -0.540 0.765 3.523 1.00 0.00 N ATOM 366 CA ASN A 521 -0.989 1.983 4.188 1.00 0.00 C ATOM 367 C ASN A 521 -1.930 2.779 3.288 1.00 0.00 C ATOM 368 O ASN A 521 -2.973 3.256 3.734 1.00 0.00 O ATOM 369 CB ASN A 521 0.211 2.847 4.581 1.00 0.00 C ATOM 370 CG ASN A 521 -0.035 3.634 5.853 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.087 3.070 6.946 1.00 0.00 O ATOM 372 ND2 ASN A 521 -0.188 4.946 5.716 1.00 0.00 N ATOM 0 H ASN A 521 0.473 0.646 3.500 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.532 1.696 5.089 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.085 2.210 4.714 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.440 3.537 3.769 1.00 0.00 H new ATOM 0 HD21 ASN A 521 -0.356 5.528 6.536 1.00 0.00 H new ATOM 0 HD22 ASN A 521 -0.137 5.371 4.790 1.00 0.00 H new ATOM 379 N GLN A 522 -1.553 2.916 2.021 1.00 0.00 N ATOM 380 CA GLN A 522 -2.364 3.653 1.059 1.00 0.00 C ATOM 381 C GLN A 522 -3.747 3.026 0.918 1.00 0.00 C ATOM 382 O GLN A 522 -4.711 3.700 0.553 1.00 0.00 O ATOM 383 CB GLN A 522 -1.667 3.693 -0.302 1.00 0.00 C ATOM 384 CG GLN A 522 -0.660 4.824 -0.438 1.00 0.00 C ATOM 385 CD GLN A 522 -0.544 5.334 -1.860 1.00 0.00 C ATOM 386 OE1 GLN A 522 -1.448 5.146 -2.675 1.00 0.00 O ATOM 387 NE2 GLN A 522 0.573 5.984 -2.167 1.00 0.00 N ATOM 0 H GLN A 522 -0.692 2.527 1.637 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.484 4.672 1.428 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.159 2.743 -0.468 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.420 3.793 -1.084 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.952 5.646 0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.317 4.478 -0.099 1.00 0.00 H new ATOM 0 HE21 GLN A 522 1.296 6.117 -1.460 1.00 0.00 H new ATOM 0 HE22 GLN A 522 0.707 6.350 -3.110 1.00 0.00 H new ATOM 396 N HIS A 523 -3.837 1.732 1.209 1.00 0.00 N ATOM 397 CA HIS A 523 -5.103 1.014 1.115 1.00 0.00 C ATOM 398 C HIS A 523 -5.906 1.158 2.404 1.00 0.00 C ATOM 399 O HIS A 523 -7.137 1.181 2.380 1.00 0.00 O ATOM 400 CB HIS A 523 -4.853 -0.465 0.818 1.00 0.00 C ATOM 401 CG HIS A 523 -6.010 -1.349 1.166 1.00 0.00 C ATOM 402 ND1 HIS A 523 -7.030 -1.638 0.284 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.306 -2.012 2.309 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.903 -2.438 0.869 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.486 -2.681 2.099 1.00 0.00 N ATOM 0 H HIS A 523 -3.049 1.160 1.512 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.680 1.448 0.298 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.624 -0.581 -0.241 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.974 -0.795 1.372 1.00 0.00 H new ATOM 0 HD1 HIS A 523 -7.099 -1.288 -0.672 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.722 -2.014 3.217 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.804 -2.827 0.419 1.00 0.00 H new ATOM 413 N ARG A 524 -5.202 1.252 3.527 1.00 0.00 N ATOM 414 CA ARG A 524 -5.850 1.391 4.826 1.00 0.00 C ATOM 415 C ARG A 524 -6.630 2.700 4.907 1.00 0.00 C ATOM 416 O ARG A 524 -7.470 2.880 5.789 1.00 0.00 O ATOM 417 CB ARG A 524 -4.811 1.334 5.947 1.00 0.00 C ATOM 418 CG ARG A 524 -4.427 -0.080 6.350 1.00 0.00 C ATOM 419 CD ARG A 524 -3.023 -0.132 6.932 1.00 0.00 C ATOM 420 NE ARG A 524 -2.857 0.799 8.045 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.353 0.588 9.259 1.00 0.00 C ATOM 422 NH1 ARG A 524 -4.043 -0.515 9.514 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.160 1.482 10.220 1.00 0.00 N ATOM 0 H ARG A 524 -4.183 1.234 3.564 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.549 0.563 4.946 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.916 1.868 5.628 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.201 1.858 6.819 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.140 -0.457 7.083 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.486 -0.736 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.809 -1.145 7.272 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.298 0.102 6.152 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.332 1.658 7.881 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.194 -1.204 8.777 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.423 -0.675 10.447 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.630 2.332 10.027 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.541 1.319 11.152 1.00 0.00 H new ATOM 437 N ARG A 525 -6.347 3.610 3.981 1.00 0.00 N ATOM 438 CA ARG A 525 -7.020 4.903 3.949 1.00 0.00 C ATOM 439 C ARG A 525 -8.535 4.726 3.909 1.00 0.00 C ATOM 440 O ARG A 525 -9.284 5.596 4.353 1.00 0.00 O ATOM 441 CB ARG A 525 -6.558 5.713 2.736 1.00 0.00 C ATOM 442 CG ARG A 525 -5.056 5.939 2.691 1.00 0.00 C ATOM 443 CD ARG A 525 -4.681 6.987 1.655 1.00 0.00 C ATOM 444 NE ARG A 525 -4.684 8.336 2.215 1.00 0.00 N ATOM 445 CZ ARG A 525 -3.746 8.792 3.038 1.00 0.00 C ATOM 446 NH1 ARG A 525 -2.736 8.011 3.395 1.00 0.00 N ATOM 447 NH2 ARG A 525 -3.817 10.032 3.506 1.00 0.00 N ATOM 0 H ARG A 525 -5.656 3.476 3.243 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.758 5.443 4.859 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.867 5.198 1.827 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.062 6.679 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.705 6.255 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.553 5.000 2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.692 6.763 1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.381 6.939 0.821 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.448 8.962 1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -2.678 7.057 3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -2.017 8.364 4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -4.592 10.636 3.234 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -3.096 10.381 4.138 1.00 0.00 H new ATOM 461 N ILE A 526 -8.979 3.594 3.373 1.00 0.00 N ATOM 462 CA ILE A 526 -10.404 3.303 3.275 1.00 0.00 C ATOM 463 C ILE A 526 -10.999 3.001 4.646 1.00 0.00 C ATOM 464 O ILE A 526 -12.181 3.243 4.890 1.00 0.00 O ATOM 465 CB ILE A 526 -10.672 2.110 2.338 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.240 0.802 3.004 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.945 2.302 1.015 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.390 -0.409 2.111 1.00 0.00 C ATOM 0 H ILE A 526 -8.373 2.864 3.000 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.880 4.193 2.863 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.742 2.058 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.198 0.888 3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.830 0.652 3.908 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.144 1.451 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.297 3.216 0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.873 2.377 1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.065 -1.300 2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.435 -0.521 1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.778 -0.281 1.218 1.00 0.00 H new ATOM 480 N HIS A 527 -10.170 2.471 5.541 1.00 0.00 N ATOM 481 CA HIS A 527 -10.613 2.138 6.890 1.00 0.00 C ATOM 482 C HIS A 527 -10.383 3.308 7.842 1.00 0.00 C ATOM 483 O HIS A 527 -11.244 3.636 8.659 1.00 0.00 O ATOM 484 CB HIS A 527 -9.877 0.898 7.400 1.00 0.00 C ATOM 485 CG HIS A 527 -9.889 -0.245 6.433 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.047 -0.874 6.025 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.876 -0.872 5.791 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.744 -1.839 5.175 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.433 -1.859 5.016 1.00 0.00 N ATOM 0 H HIS A 527 -9.189 2.263 5.356 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.682 1.927 6.853 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.844 1.165 7.622 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.331 0.575 8.337 1.00 0.00 H new ATOM 0 HD1 HIS A 527 -11.989 -0.632 6.331 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.825 -0.639 5.873 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.449 -2.500 4.692 1.00 0.00 H new ATOM 497 N THR A 528 -9.216 3.934 7.731 1.00 0.00 N ATOM 498 CA THR A 528 -8.872 5.066 8.583 1.00 0.00 C ATOM 499 C THR A 528 -9.719 6.287 8.243 1.00 0.00 C ATOM 500 O THR A 528 -9.937 7.157 9.084 1.00 0.00 O ATOM 501 CB THR A 528 -7.383 5.436 8.451 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.115 5.930 7.134 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.499 4.231 8.736 1.00 0.00 C ATOM 0 H THR A 528 -8.493 3.676 7.059 1.00 0.00 H new ATOM 0 HA THR A 528 -9.074 4.762 9.610 1.00 0.00 H new ATOM 0 HB THR A 528 -7.158 6.213 9.182 1.00 0.00 H new ATOM 0 HG1 THR A 528 -6.166 6.164 7.059 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.452 4.516 8.637 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.684 3.876 9.750 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.727 3.436 8.026 1.00 0.00 H new ATOM 511 N GLY A 529 -10.195 6.345 7.002 1.00 0.00 N ATOM 512 CA GLY A 529 -11.014 7.464 6.573 1.00 0.00 C ATOM 513 C GLY A 529 -12.492 7.223 6.806 1.00 0.00 C ATOM 514 O GLY A 529 -13.173 8.049 7.412 1.00 0.00 O ATOM 0 H GLY A 529 -10.028 5.637 6.287 1.00 0.00 H new ATOM 0 HA2 GLY A 529 -10.706 8.362 7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 529 -10.842 7.651 5.513 1.00 0.00 H new ATOM 518 N GLU A 530 -12.989 6.090 6.321 1.00 0.00 N ATOM 519 CA GLU A 530 -14.397 5.745 6.477 1.00 0.00 C ATOM 520 C GLU A 530 -14.563 4.538 7.396 1.00 0.00 C ATOM 521 O GLU A 530 -14.502 3.392 6.952 1.00 0.00 O ATOM 522 CB GLU A 530 -15.028 5.453 5.114 1.00 0.00 C ATOM 523 CG GLU A 530 -16.510 5.124 5.187 1.00 0.00 C ATOM 524 CD GLU A 530 -17.096 4.769 3.834 1.00 0.00 C ATOM 525 OE1 GLU A 530 -16.495 3.932 3.129 1.00 0.00 O ATOM 526 OE2 GLU A 530 -18.155 5.328 3.481 1.00 0.00 O ATOM 0 H GLU A 530 -12.438 5.395 5.817 1.00 0.00 H new ATOM 0 HA GLU A 530 -14.905 6.597 6.929 1.00 0.00 H new ATOM 0 HB2 GLU A 530 -14.888 6.318 4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 530 -14.502 4.619 4.651 1.00 0.00 H new ATOM 0 HG2 GLU A 530 -16.660 4.291 5.874 1.00 0.00 H new ATOM 0 HG3 GLU A 530 -17.048 5.978 5.599 1.00 0.00 H new ATOM 533 N LYS A 531 -14.774 4.805 8.681 1.00 0.00 N ATOM 534 CA LYS A 531 -14.950 3.743 9.664 1.00 0.00 C ATOM 535 C LYS A 531 -16.411 3.311 9.743 1.00 0.00 C ATOM 536 O LYS A 531 -17.319 4.030 9.327 1.00 0.00 O ATOM 537 CB LYS A 531 -14.470 4.209 11.040 1.00 0.00 C ATOM 538 CG LYS A 531 -13.135 3.614 11.453 1.00 0.00 C ATOM 539 CD LYS A 531 -12.221 4.663 12.064 1.00 0.00 C ATOM 540 CE LYS A 531 -12.823 5.258 13.328 1.00 0.00 C ATOM 541 NZ LYS A 531 -13.117 4.212 14.347 1.00 0.00 N ATOM 0 H LYS A 531 -14.827 5.748 9.065 1.00 0.00 H new ATOM 0 HA LYS A 531 -14.353 2.887 9.348 1.00 0.00 H new ATOM 0 HB2 LYS A 531 -14.389 5.296 11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 531 -15.221 3.947 11.785 1.00 0.00 H new ATOM 0 HG2 LYS A 531 -13.300 2.811 12.172 1.00 0.00 H new ATOM 0 HG3 LYS A 531 -12.650 3.169 10.584 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -11.255 4.215 12.296 1.00 0.00 H new ATOM 0 HD3 LYS A 531 -12.039 5.456 11.338 1.00 0.00 H new ATOM 0 HE2 LYS A 531 -12.134 5.991 13.748 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -13.741 5.790 13.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -13.298 4.664 15.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -13.956 3.670 14.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -12.303 3.571 14.431 1.00 0.00 H new ATOM 555 N PRO A 532 -16.644 2.109 10.291 1.00 0.00 N ATOM 556 CA PRO A 532 -17.994 1.556 10.439 1.00 0.00 C ATOM 557 C PRO A 532 -18.815 2.302 11.485 1.00 0.00 C ATOM 558 O PRO A 532 -18.445 2.351 12.659 1.00 0.00 O ATOM 559 CB PRO A 532 -17.739 0.115 10.887 1.00 0.00 C ATOM 560 CG PRO A 532 -16.402 0.153 11.543 1.00 0.00 C ATOM 561 CD PRO A 532 -15.610 1.198 10.808 1.00 0.00 C ATOM 0 HA PRO A 532 -18.570 1.635 9.517 1.00 0.00 H new ATOM 0 HB2 PRO A 532 -18.509 -0.227 11.578 1.00 0.00 H new ATOM 0 HB3 PRO A 532 -17.745 -0.570 10.039 1.00 0.00 H new ATOM 0 HG2 PRO A 532 -16.493 0.404 12.600 1.00 0.00 H new ATOM 0 HG3 PRO A 532 -15.912 -0.819 11.487 1.00 0.00 H new ATOM 0 HD2 PRO A 532 -14.914 1.714 11.470 1.00 0.00 H new ATOM 0 HD3 PRO A 532 -15.020 0.762 10.002 1.00 0.00 H new ATOM 569 N SER A 533 -19.930 2.881 11.053 1.00 0.00 N ATOM 570 CA SER A 533 -20.802 3.628 11.953 1.00 0.00 C ATOM 571 C SER A 533 -21.971 2.764 12.418 1.00 0.00 C ATOM 572 O SER A 533 -22.022 2.337 13.570 1.00 0.00 O ATOM 573 CB SER A 533 -21.327 4.887 11.261 1.00 0.00 C ATOM 574 OG SER A 533 -22.398 5.461 11.990 1.00 0.00 O ATOM 0 H SER A 533 -20.251 2.848 10.086 1.00 0.00 H new ATOM 0 HA SER A 533 -20.218 3.919 12.826 1.00 0.00 H new ATOM 0 HB2 SER A 533 -20.521 5.614 11.161 1.00 0.00 H new ATOM 0 HB3 SER A 533 -21.660 4.640 10.253 1.00 0.00 H new ATOM 0 HG SER A 533 -22.714 6.265 11.528 1.00 0.00 H new ATOM 580 N GLY A 534 -22.909 2.512 11.510 1.00 0.00 N ATOM 581 CA GLY A 534 -24.065 1.701 11.844 1.00 0.00 C ATOM 582 C GLY A 534 -24.595 0.928 10.653 1.00 0.00 C ATOM 583 O GLY A 534 -25.682 1.201 10.142 1.00 0.00 O ATOM 0 H GLY A 534 -22.889 2.855 10.550 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -23.798 1.002 12.637 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -24.854 2.343 12.237 1.00 0.00 H new ATOM 587 N PRO A 535 -23.817 -0.062 10.191 1.00 0.00 N ATOM 588 CA PRO A 535 -24.194 -0.897 9.046 1.00 0.00 C ATOM 589 C PRO A 535 -25.358 -1.828 9.366 1.00 0.00 C ATOM 590 O PRO A 535 -26.195 -2.108 8.508 1.00 0.00 O ATOM 591 CB PRO A 535 -22.925 -1.705 8.763 1.00 0.00 C ATOM 592 CG PRO A 535 -22.205 -1.747 10.067 1.00 0.00 C ATOM 593 CD PRO A 535 -22.510 -0.444 10.752 1.00 0.00 C ATOM 0 HA PRO A 535 -24.533 -0.299 8.200 1.00 0.00 H new ATOM 0 HB2 PRO A 535 -23.165 -2.708 8.410 1.00 0.00 H new ATOM 0 HB3 PRO A 535 -22.318 -1.232 7.991 1.00 0.00 H new ATOM 0 HG2 PRO A 535 -22.539 -2.592 10.670 1.00 0.00 H new ATOM 0 HG3 PRO A 535 -21.132 -1.867 9.916 1.00 0.00 H new ATOM 0 HD2 PRO A 535 -22.556 -0.560 11.835 1.00 0.00 H new ATOM 0 HD3 PRO A 535 -21.748 0.307 10.544 1.00 0.00 H new ATOM 601 N SER A 536 -25.406 -2.305 10.606 1.00 0.00 N ATOM 602 CA SER A 536 -26.466 -3.208 11.038 1.00 0.00 C ATOM 603 C SER A 536 -26.439 -4.502 10.230 1.00 0.00 C ATOM 604 O SER A 536 -27.472 -5.141 10.027 1.00 0.00 O ATOM 605 CB SER A 536 -27.831 -2.532 10.894 1.00 0.00 C ATOM 606 OG SER A 536 -28.795 -3.147 11.730 1.00 0.00 O ATOM 0 H SER A 536 -24.723 -2.081 11.329 1.00 0.00 H new ATOM 0 HA SER A 536 -26.298 -3.451 12.087 1.00 0.00 H new ATOM 0 HB2 SER A 536 -27.746 -1.475 11.148 1.00 0.00 H new ATOM 0 HB3 SER A 536 -28.159 -2.585 9.856 1.00 0.00 H new ATOM 0 HG SER A 536 -28.812 -4.111 11.556 1.00 0.00 H new ATOM 612 N SER A 537 -25.251 -4.882 9.772 1.00 0.00 N ATOM 613 CA SER A 537 -25.089 -6.098 8.983 1.00 0.00 C ATOM 614 C SER A 537 -25.050 -7.329 9.884 1.00 0.00 C ATOM 615 O SER A 537 -24.936 -7.216 11.103 1.00 0.00 O ATOM 616 CB SER A 537 -23.809 -6.023 8.148 1.00 0.00 C ATOM 617 OG SER A 537 -22.669 -6.325 8.934 1.00 0.00 O ATOM 0 H SER A 537 -24.386 -4.366 9.933 1.00 0.00 H new ATOM 0 HA SER A 537 -25.946 -6.185 8.315 1.00 0.00 H new ATOM 0 HB2 SER A 537 -23.874 -6.721 7.313 1.00 0.00 H new ATOM 0 HB3 SER A 537 -23.707 -5.025 7.722 1.00 0.00 H new ATOM 0 HG SER A 537 -21.864 -6.272 8.377 1.00 0.00 H new ATOM 623 N GLY A 538 -25.148 -8.506 9.272 1.00 0.00 N ATOM 624 CA GLY A 538 -25.122 -9.741 10.033 1.00 0.00 C ATOM 625 C GLY A 538 -24.436 -10.868 9.286 1.00 0.00 C ATOM 626 O GLY A 538 -23.324 -10.673 8.797 1.00 0.00 O ATOM 0 H GLY A 538 -25.245 -8.626 8.264 1.00 0.00 H new ATOM 0 HA2 GLY A 538 -24.608 -9.571 10.979 1.00 0.00 H new ATOM 0 HA3 GLY A 538 -26.143 -10.037 10.274 1.00 0.00 H new TER 630 GLY A 538 HETATM 631 ZN ZN A 201 -8.134 -3.169 4.043 1.00 0.00 ZN