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= -0.0929 USER MOD Single : A 497 SER OG : rot 180:sc= 0.0181 USER MOD Single : A 498 SER OG : rot 180:sc= 0 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 -50:sc= 0.442 USER MOD Single : A 517 HIS : no HD1:sc= -0.0274 X(o=-0.027,f=-0.37) USER MOD Single : A 521 ASN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 522 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 528 THR OG1 : rot 33:sc= 0.459 USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 533 SER OG : rot 180:sc= 0 USER MOD Single : A 536 SER OG : rot 180:sc= 0 USER MOD Single : A 537 SER OG : rot 180:sc= -0.0725 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 493 -13.218 -13.925 -0.577 1.00 0.00 N ATOM 2 CA GLY A 493 -13.014 -15.330 -0.877 1.00 0.00 C ATOM 3 C GLY A 493 -11.780 -15.568 -1.725 1.00 0.00 C ATOM 4 O GLY A 493 -11.773 -15.272 -2.920 1.00 0.00 O ATOM 0 HA2 GLY A 493 -12.924 -15.888 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 493 -13.889 -15.718 -1.398 1.00 0.00 H new ATOM 8 N SER A 494 -10.733 -16.102 -1.106 1.00 0.00 N ATOM 9 CA SER A 494 -9.485 -16.375 -1.811 1.00 0.00 C ATOM 10 C SER A 494 -9.369 -17.857 -2.156 1.00 0.00 C ATOM 11 O SER A 494 -9.855 -18.716 -1.422 1.00 0.00 O ATOM 12 CB SER A 494 -8.289 -15.943 -0.960 1.00 0.00 C ATOM 13 OG SER A 494 -8.174 -14.531 -0.924 1.00 0.00 O ATOM 0 H SER A 494 -10.723 -16.355 -0.118 1.00 0.00 H new ATOM 0 HA SER A 494 -9.488 -15.803 -2.739 1.00 0.00 H new ATOM 0 HB2 SER A 494 -8.401 -16.328 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 494 -7.374 -16.376 -1.366 1.00 0.00 H new ATOM 0 HG SER A 494 -7.404 -14.279 -0.373 1.00 0.00 H new ATOM 19 N SER A 495 -8.721 -18.147 -3.280 1.00 0.00 N ATOM 20 CA SER A 495 -8.543 -19.523 -3.726 1.00 0.00 C ATOM 21 C SER A 495 -7.062 -19.866 -3.856 1.00 0.00 C ATOM 22 O SER A 495 -6.211 -18.979 -3.907 1.00 0.00 O ATOM 23 CB SER A 495 -9.249 -19.742 -5.066 1.00 0.00 C ATOM 24 OG SER A 495 -9.129 -21.089 -5.491 1.00 0.00 O ATOM 0 H SER A 495 -8.311 -17.447 -3.898 1.00 0.00 H new ATOM 0 HA SER A 495 -8.985 -20.181 -2.978 1.00 0.00 H new ATOM 0 HB2 SER A 495 -10.303 -19.479 -4.973 1.00 0.00 H new ATOM 0 HB3 SER A 495 -8.821 -19.080 -5.819 1.00 0.00 H new ATOM 0 HG SER A 495 -9.590 -21.204 -6.348 1.00 0.00 H new ATOM 30 N GLY A 496 -6.763 -21.160 -3.909 1.00 0.00 N ATOM 31 CA GLY A 496 -5.385 -21.598 -4.032 1.00 0.00 C ATOM 32 C GLY A 496 -4.657 -21.604 -2.703 1.00 0.00 C ATOM 33 O GLY A 496 -4.386 -20.548 -2.131 1.00 0.00 O ATOM 0 H GLY A 496 -7.450 -21.913 -3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 496 -5.363 -22.600 -4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 496 -4.860 -20.943 -4.727 1.00 0.00 H new ATOM 37 N SER A 497 -4.342 -22.797 -2.207 1.00 0.00 N ATOM 38 CA SER A 497 -3.646 -22.936 -0.933 1.00 0.00 C ATOM 39 C SER A 497 -2.140 -22.772 -1.116 1.00 0.00 C ATOM 40 O SER A 497 -1.506 -21.961 -0.441 1.00 0.00 O ATOM 41 CB SER A 497 -3.950 -24.298 -0.308 1.00 0.00 C ATOM 42 OG SER A 497 -3.783 -25.342 -1.253 1.00 0.00 O ATOM 0 H SER A 497 -4.558 -23.681 -2.668 1.00 0.00 H new ATOM 0 HA SER A 497 -4.001 -22.151 -0.266 1.00 0.00 H new ATOM 0 HB2 SER A 497 -3.291 -24.466 0.544 1.00 0.00 H new ATOM 0 HB3 SER A 497 -4.972 -24.307 0.072 1.00 0.00 H new ATOM 0 HG SER A 497 -3.982 -26.203 -0.828 1.00 0.00 H new ATOM 48 N SER A 498 -1.574 -23.549 -2.034 1.00 0.00 N ATOM 49 CA SER A 498 -0.142 -23.494 -2.304 1.00 0.00 C ATOM 50 C SER A 498 0.205 -22.270 -3.146 1.00 0.00 C ATOM 51 O SER A 498 -0.579 -21.841 -3.991 1.00 0.00 O ATOM 52 CB SER A 498 0.312 -24.767 -3.021 1.00 0.00 C ATOM 53 OG SER A 498 1.724 -24.886 -3.003 1.00 0.00 O ATOM 0 H SER A 498 -2.085 -24.224 -2.603 1.00 0.00 H new ATOM 0 HA SER A 498 0.381 -23.417 -1.351 1.00 0.00 H new ATOM 0 HB2 SER A 498 -0.136 -25.638 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 498 -0.042 -24.754 -4.052 1.00 0.00 H new ATOM 0 HG SER A 498 1.989 -25.708 -3.466 1.00 0.00 H new ATOM 59 N GLY A 499 1.389 -21.713 -2.909 1.00 0.00 N ATOM 60 CA GLY A 499 1.821 -20.544 -3.652 1.00 0.00 C ATOM 61 C GLY A 499 1.363 -19.248 -3.013 1.00 0.00 C ATOM 62 O GLY A 499 0.876 -18.347 -3.697 1.00 0.00 O ATOM 0 H GLY A 499 2.056 -22.051 -2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 499 2.909 -20.545 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 499 1.434 -20.600 -4.669 1.00 0.00 H new ATOM 66 N THR A 500 1.517 -19.153 -1.696 1.00 0.00 N ATOM 67 CA THR A 500 1.113 -17.960 -0.963 1.00 0.00 C ATOM 68 C THR A 500 2.047 -16.792 -1.257 1.00 0.00 C ATOM 69 O THR A 500 1.599 -15.680 -1.535 1.00 0.00 O ATOM 70 CB THR A 500 1.090 -18.214 0.556 1.00 0.00 C ATOM 71 OG1 THR A 500 2.339 -18.773 0.978 1.00 0.00 O ATOM 72 CG2 THR A 500 -0.045 -19.155 0.930 1.00 0.00 C ATOM 0 H THR A 500 1.919 -19.889 -1.115 1.00 0.00 H new ATOM 0 HA THR A 500 0.106 -17.710 -1.297 1.00 0.00 H new ATOM 0 HB THR A 500 0.931 -17.260 1.059 1.00 0.00 H new ATOM 0 HG1 THR A 500 2.317 -18.930 1.945 1.00 0.00 H new ATOM 0 HG21 THR A 500 -0.041 -19.320 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 500 -0.996 -18.713 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 500 0.088 -20.108 0.417 1.00 0.00 H new ATOM 80 N GLY A 501 3.350 -17.051 -1.196 1.00 0.00 N ATOM 81 CA GLY A 501 4.327 -16.011 -1.458 1.00 0.00 C ATOM 82 C GLY A 501 4.664 -15.205 -0.219 1.00 0.00 C ATOM 83 O GLY A 501 4.213 -15.528 0.880 1.00 0.00 O ATOM 0 H GLY A 501 3.746 -17.963 -0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 501 5.237 -16.463 -1.852 1.00 0.00 H new ATOM 0 HA3 GLY A 501 3.944 -15.343 -2.229 1.00 0.00 H new ATOM 87 N GLU A 502 5.459 -14.155 -0.396 1.00 0.00 N ATOM 88 CA GLU A 502 5.858 -13.303 0.719 1.00 0.00 C ATOM 89 C GLU A 502 5.041 -12.014 0.737 1.00 0.00 C ATOM 90 O GLU A 502 5.117 -11.204 -0.187 1.00 0.00 O ATOM 91 CB GLU A 502 7.349 -12.974 0.630 1.00 0.00 C ATOM 92 CG GLU A 502 8.245 -14.201 0.641 1.00 0.00 C ATOM 93 CD GLU A 502 7.825 -15.221 1.681 1.00 0.00 C ATOM 94 OE1 GLU A 502 6.883 -15.994 1.406 1.00 0.00 O ATOM 95 OE2 GLU A 502 8.437 -15.247 2.769 1.00 0.00 O ATOM 0 H GLU A 502 5.839 -13.874 -1.300 1.00 0.00 H new ATOM 0 HA GLU A 502 5.668 -13.846 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.534 -12.408 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 502 7.621 -12.329 1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.230 -14.666 -0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 502 9.273 -13.894 0.833 1.00 0.00 H new ATOM 102 N LYS A 503 4.259 -11.831 1.796 1.00 0.00 N ATOM 103 CA LYS A 503 3.428 -10.642 1.938 1.00 0.00 C ATOM 104 C LYS A 503 3.280 -10.253 3.405 1.00 0.00 C ATOM 105 O LYS A 503 2.238 -10.464 4.026 1.00 0.00 O ATOM 106 CB LYS A 503 2.049 -10.882 1.321 1.00 0.00 C ATOM 107 CG LYS A 503 2.042 -10.825 -0.197 1.00 0.00 C ATOM 108 CD LYS A 503 0.714 -11.293 -0.767 1.00 0.00 C ATOM 109 CE LYS A 503 0.900 -12.016 -2.092 1.00 0.00 C ATOM 110 NZ LYS A 503 -0.379 -12.131 -2.846 1.00 0.00 N ATOM 0 H LYS A 503 4.184 -12.492 2.569 1.00 0.00 H new ATOM 0 HA LYS A 503 3.917 -9.823 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.682 -11.857 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.353 -10.137 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.240 -9.804 -0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.847 -11.447 -0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.225 -11.957 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 503 0.055 -10.436 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.632 -11.481 -2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 503 1.304 -13.012 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 -0.210 -12.630 -3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -1.070 -12.663 -2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 -0.752 -11.181 -3.044 1.00 0.00 H new ATOM 124 N PRO A 504 4.346 -9.670 3.974 1.00 0.00 N ATOM 125 CA PRO A 504 4.358 -9.238 5.375 1.00 0.00 C ATOM 126 C PRO A 504 3.448 -8.039 5.619 1.00 0.00 C ATOM 127 O PRO A 504 3.122 -7.717 6.762 1.00 0.00 O ATOM 128 CB PRO A 504 5.821 -8.858 5.616 1.00 0.00 C ATOM 129 CG PRO A 504 6.347 -8.502 4.269 1.00 0.00 C ATOM 130 CD PRO A 504 5.621 -9.388 3.294 1.00 0.00 C ATOM 0 HA PRO A 504 3.990 -10.015 6.045 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.903 -8.019 6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.379 -9.687 6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.170 -7.450 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.424 -8.663 4.215 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.465 -8.889 2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.178 -10.302 3.090 1.00 0.00 H new ATOM 138 N PHE A 505 3.042 -7.380 4.539 1.00 0.00 N ATOM 139 CA PHE A 505 2.170 -6.216 4.636 1.00 0.00 C ATOM 140 C PHE A 505 0.744 -6.567 4.220 1.00 0.00 C ATOM 141 O PHE A 505 0.309 -6.235 3.117 1.00 0.00 O ATOM 142 CB PHE A 505 2.703 -5.078 3.763 1.00 0.00 C ATOM 143 CG PHE A 505 4.124 -4.702 4.070 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.431 -3.971 5.206 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.153 -5.081 3.223 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.738 -3.623 5.490 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.462 -4.736 3.502 1.00 0.00 C ATOM 148 CZ PHE A 505 6.755 -4.007 4.638 1.00 0.00 C ATOM 0 H PHE A 505 3.303 -7.633 3.586 1.00 0.00 H new ATOM 0 HA PHE A 505 2.156 -5.890 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.631 -5.370 2.715 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.067 -4.202 3.894 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.640 -3.670 5.877 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.930 -5.653 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.964 -3.051 6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.255 -5.036 2.833 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.777 -3.738 4.860 1.00 0.00 H new ATOM 158 N ASP A 506 0.024 -7.241 5.109 1.00 0.00 N ATOM 159 CA ASP A 506 -1.353 -7.638 4.835 1.00 0.00 C ATOM 160 C ASP A 506 -2.330 -6.828 5.681 1.00 0.00 C ATOM 161 O ASP A 506 -2.246 -6.820 6.910 1.00 0.00 O ATOM 162 CB ASP A 506 -1.539 -9.131 5.107 1.00 0.00 C ATOM 163 CG ASP A 506 -0.767 -9.599 6.325 1.00 0.00 C ATOM 164 OD1 ASP A 506 0.463 -9.786 6.212 1.00 0.00 O ATOM 165 OD2 ASP A 506 -1.391 -9.777 7.391 1.00 0.00 O ATOM 0 H ASP A 506 0.370 -7.524 6.026 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.560 -7.440 3.783 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.599 -9.342 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.215 -9.699 4.235 1.00 0.00 H new ATOM 170 N CYS A 507 -3.257 -6.146 5.016 1.00 0.00 N ATOM 171 CA CYS A 507 -4.250 -5.332 5.705 1.00 0.00 C ATOM 172 C CYS A 507 -5.005 -6.157 6.743 1.00 0.00 C ATOM 173 O CYS A 507 -5.703 -7.113 6.402 1.00 0.00 O ATOM 174 CB CYS A 507 -5.234 -4.731 4.700 1.00 0.00 C ATOM 175 SG CYS A 507 -6.318 -3.443 5.398 1.00 0.00 S ATOM 0 H CYS A 507 -3.341 -6.141 3.999 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.728 -4.525 6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.673 -4.306 3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.853 -5.530 4.292 1.00 0.00 H new ATOM 180 N ILE A 508 -4.861 -5.781 8.009 1.00 0.00 N ATOM 181 CA ILE A 508 -5.531 -6.485 9.095 1.00 0.00 C ATOM 182 C ILE A 508 -6.968 -6.003 9.260 1.00 0.00 C ATOM 183 O ILE A 508 -7.763 -6.620 9.969 1.00 0.00 O ATOM 184 CB ILE A 508 -4.784 -6.302 10.430 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.679 -4.816 10.781 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.401 -6.933 10.354 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.261 -4.562 12.212 1.00 0.00 C ATOM 0 H ILE A 508 -4.286 -4.993 8.308 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.533 -7.542 8.831 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.348 -6.803 11.217 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.961 -4.343 10.112 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.643 -4.340 10.602 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.886 -6.795 11.305 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.498 -7.998 10.145 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.827 -6.458 9.558 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.207 -3.488 12.390 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -4.991 -5.006 12.889 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.283 -5.009 12.390 1.00 0.00 H new ATOM 199 N ASP A 509 -7.294 -4.898 8.599 1.00 0.00 N ATOM 200 CA ASP A 509 -8.637 -4.333 8.669 1.00 0.00 C ATOM 201 C ASP A 509 -9.631 -5.198 7.899 1.00 0.00 C ATOM 202 O ASP A 509 -10.693 -5.550 8.413 1.00 0.00 O ATOM 203 CB ASP A 509 -8.644 -2.908 8.114 1.00 0.00 C ATOM 204 CG ASP A 509 -7.526 -2.059 8.684 1.00 0.00 C ATOM 205 OD1 ASP A 509 -7.040 -2.381 9.789 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.135 -1.073 8.025 1.00 0.00 O ATOM 0 H ASP A 509 -6.647 -4.375 8.009 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.940 -4.307 9.716 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.552 -2.944 7.028 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.602 -2.439 8.337 1.00 0.00 H new ATOM 211 N CYS A 510 -9.280 -5.535 6.663 1.00 0.00 N ATOM 212 CA CYS A 510 -10.140 -6.357 5.820 1.00 0.00 C ATOM 213 C CYS A 510 -9.545 -7.748 5.627 1.00 0.00 C ATOM 214 O CYS A 510 -10.268 -8.740 5.556 1.00 0.00 O ATOM 215 CB CYS A 510 -10.348 -5.686 4.461 1.00 0.00 C ATOM 216 SG CYS A 510 -8.802 -5.297 3.579 1.00 0.00 S ATOM 0 H CYS A 510 -8.405 -5.251 6.222 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.104 -6.460 6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.956 -6.339 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.913 -4.765 4.605 1.00 0.00 H new ATOM 221 N GLY A 511 -8.219 -7.812 5.543 1.00 0.00 N ATOM 222 CA GLY A 511 -7.548 -9.086 5.360 1.00 0.00 C ATOM 223 C GLY A 511 -6.849 -9.185 4.019 1.00 0.00 C ATOM 224 O GLY A 511 -6.562 -10.282 3.538 1.00 0.00 O ATOM 0 H GLY A 511 -7.598 -7.005 5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.819 -9.227 6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.276 -9.893 5.447 1.00 0.00 H new ATOM 228 N LYS A 512 -6.574 -8.036 3.410 1.00 0.00 N ATOM 229 CA LYS A 512 -5.905 -7.996 2.116 1.00 0.00 C ATOM 230 C LYS A 512 -4.413 -8.279 2.265 1.00 0.00 C ATOM 231 O LYS A 512 -3.905 -8.406 3.379 1.00 0.00 O ATOM 232 CB LYS A 512 -6.111 -6.632 1.453 1.00 0.00 C ATOM 233 CG LYS A 512 -7.289 -6.594 0.494 1.00 0.00 C ATOM 234 CD LYS A 512 -7.019 -5.673 -0.684 1.00 0.00 C ATOM 235 CE LYS A 512 -5.940 -6.236 -1.596 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.520 -6.982 -2.747 1.00 0.00 N ATOM 0 H LYS A 512 -6.805 -7.119 3.793 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.343 -8.770 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.259 -5.879 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.204 -6.359 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.496 -7.600 0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.180 -6.257 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.938 -5.528 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.713 -4.693 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -5.317 -5.422 -1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -5.290 -6.899 -1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.752 -7.350 -3.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -7.094 -7.774 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -7.120 -6.344 -3.308 1.00 0.00 H new ATOM 250 N ALA A 513 -3.718 -8.376 1.137 1.00 0.00 N ATOM 251 CA ALA A 513 -2.284 -8.641 1.144 1.00 0.00 C ATOM 252 C ALA A 513 -1.540 -7.653 0.252 1.00 0.00 C ATOM 253 O ALA A 513 -2.053 -7.226 -0.782 1.00 0.00 O ATOM 254 CB ALA A 513 -2.009 -10.069 0.698 1.00 0.00 C ATOM 0 H ALA A 513 -4.124 -8.275 0.207 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.921 -8.515 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -0.935 -10.253 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.502 -10.764 1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.393 -10.215 -0.312 1.00 0.00 H new ATOM 260 N PHE A 514 -0.327 -7.294 0.659 1.00 0.00 N ATOM 261 CA PHE A 514 0.488 -6.355 -0.103 1.00 0.00 C ATOM 262 C PHE A 514 1.974 -6.642 0.091 1.00 0.00 C ATOM 263 O PHE A 514 2.402 -7.051 1.170 1.00 0.00 O ATOM 264 CB PHE A 514 0.176 -4.917 0.318 1.00 0.00 C ATOM 265 CG PHE A 514 -1.279 -4.562 0.205 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.145 -4.787 1.263 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.781 -4.003 -0.959 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.484 -4.462 1.161 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.119 -3.675 -1.067 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.972 -3.904 -0.005 1.00 0.00 C ATOM 0 H PHE A 514 0.113 -7.639 1.512 1.00 0.00 H new ATOM 0 HA PHE A 514 0.247 -6.478 -1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.499 -4.771 1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.758 -4.232 -0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.769 -5.221 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.118 -3.821 -1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.149 -4.644 1.992 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.497 -3.240 -1.980 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.018 -3.647 -0.086 1.00 0.00 H new ATOM 280 N SER A 515 2.755 -6.425 -0.962 1.00 0.00 N ATOM 281 CA SER A 515 4.193 -6.665 -0.910 1.00 0.00 C ATOM 282 C SER A 515 4.958 -5.351 -0.790 1.00 0.00 C ATOM 283 O SER A 515 6.090 -5.234 -1.262 1.00 0.00 O ATOM 284 CB SER A 515 4.650 -7.423 -2.157 1.00 0.00 C ATOM 285 OG SER A 515 5.981 -7.888 -2.012 1.00 0.00 O ATOM 0 H SER A 515 2.417 -6.083 -1.862 1.00 0.00 H new ATOM 0 HA SER A 515 4.404 -7.270 -0.028 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.984 -8.267 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.582 -6.771 -3.028 1.00 0.00 H new ATOM 0 HG SER A 515 6.554 -7.152 -1.711 1.00 0.00 H new ATOM 291 N ASP A 516 4.333 -4.365 -0.157 1.00 0.00 N ATOM 292 CA ASP A 516 4.955 -3.058 0.026 1.00 0.00 C ATOM 293 C ASP A 516 4.195 -2.236 1.062 1.00 0.00 C ATOM 294 O ASP A 516 2.969 -2.128 1.007 1.00 0.00 O ATOM 295 CB ASP A 516 5.008 -2.304 -1.303 1.00 0.00 C ATOM 296 CG ASP A 516 6.296 -2.560 -2.062 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.378 -2.448 -1.450 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.220 -2.872 -3.269 1.00 0.00 O ATOM 0 H ASP A 516 3.396 -4.445 0.238 1.00 0.00 H new ATOM 0 HA ASP A 516 5.972 -3.214 0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.160 -2.601 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.906 -1.235 -1.116 1.00 0.00 H new ATOM 303 N HIS A 517 4.930 -1.658 2.007 1.00 0.00 N ATOM 304 CA HIS A 517 4.326 -0.845 3.056 1.00 0.00 C ATOM 305 C HIS A 517 3.412 0.222 2.459 1.00 0.00 C ATOM 306 O HIS A 517 2.231 0.301 2.797 1.00 0.00 O ATOM 307 CB HIS A 517 5.410 -0.185 3.908 1.00 0.00 C ATOM 308 CG HIS A 517 4.950 1.057 4.607 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.426 2.314 4.300 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.049 1.230 5.603 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.840 3.206 5.078 1.00 0.00 C ATOM 312 NE2 HIS A 517 3.999 2.575 5.877 1.00 0.00 N ATOM 0 H HIS A 517 5.945 -1.738 2.068 1.00 0.00 H new ATOM 0 HA HIS A 517 3.726 -1.500 3.688 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.762 -0.901 4.651 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.261 0.060 3.272 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.477 0.455 6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.018 4.271 5.063 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.408 3.015 6.583 1.00 0.00 H new ATOM 320 N ILE A 518 3.968 1.039 1.571 1.00 0.00 N ATOM 321 CA ILE A 518 3.203 2.100 0.927 1.00 0.00 C ATOM 322 C ILE A 518 1.910 1.559 0.326 1.00 0.00 C ATOM 323 O ILE A 518 0.843 2.150 0.487 1.00 0.00 O ATOM 324 CB ILE A 518 4.020 2.791 -0.181 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.300 3.395 0.401 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.185 3.863 -0.865 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.048 4.384 1.517 1.00 0.00 C ATOM 0 H ILE A 518 4.945 0.987 1.281 1.00 0.00 H new ATOM 0 HA ILE A 518 2.964 2.830 1.701 1.00 0.00 H new ATOM 0 HB ILE A 518 4.298 2.045 -0.926 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.934 2.591 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.853 3.892 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.776 4.342 -1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.300 3.407 -1.309 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.879 4.609 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 518 5.999 4.772 1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.440 5.208 1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.523 3.887 2.332 1.00 0.00 H new ATOM 339 N GLY A 519 2.013 0.428 -0.366 1.00 0.00 N ATOM 340 CA GLY A 519 0.844 -0.175 -0.979 1.00 0.00 C ATOM 341 C GLY A 519 -0.231 -0.515 0.034 1.00 0.00 C ATOM 342 O GLY A 519 -1.423 -0.365 -0.240 1.00 0.00 O ATOM 0 H GLY A 519 2.885 -0.081 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.435 0.508 -1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.141 -1.081 -1.507 1.00 0.00 H new ATOM 346 N LEU A 520 0.188 -0.976 1.208 1.00 0.00 N ATOM 347 CA LEU A 520 -0.749 -1.340 2.265 1.00 0.00 C ATOM 348 C LEU A 520 -1.383 -0.098 2.882 1.00 0.00 C ATOM 349 O LEU A 520 -2.605 0.044 2.900 1.00 0.00 O ATOM 350 CB LEU A 520 -0.036 -2.154 3.347 1.00 0.00 C ATOM 351 CG LEU A 520 -0.764 -2.274 4.686 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.160 -2.845 4.485 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.033 -3.138 5.651 1.00 0.00 C ATOM 0 H LEU A 520 1.170 -1.106 1.451 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.539 -1.947 1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.140 -3.158 2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.941 -1.705 3.526 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.859 -1.277 5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.663 -2.923 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.731 -2.187 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.087 -3.834 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.500 -3.212 6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.160 -4.134 5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.011 -2.688 5.820 1.00 0.00 H new ATOM 365 N ASN A 521 -0.543 0.801 3.386 1.00 0.00 N ATOM 366 CA ASN A 521 -1.022 2.033 4.003 1.00 0.00 C ATOM 367 C ASN A 521 -1.956 2.786 3.060 1.00 0.00 C ATOM 368 O ASN A 521 -3.017 3.257 3.469 1.00 0.00 O ATOM 369 CB ASN A 521 0.158 2.926 4.390 1.00 0.00 C ATOM 370 CG ASN A 521 -0.113 3.731 5.646 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.049 3.208 6.758 1.00 0.00 O ATOM 372 ND2 ASN A 521 -0.419 5.012 5.473 1.00 0.00 N ATOM 0 H ASN A 521 0.472 0.699 3.379 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.578 1.768 4.902 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.043 2.308 4.542 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.381 3.606 3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 521 -0.612 5.604 6.281 1.00 0.00 H new ATOM 0 HD22 ASN A 521 -0.461 5.404 4.532 1.00 0.00 H new ATOM 379 N GLN A 522 -1.554 2.893 1.798 1.00 0.00 N ATOM 380 CA GLN A 522 -2.355 3.589 0.798 1.00 0.00 C ATOM 381 C GLN A 522 -3.726 2.936 0.649 1.00 0.00 C ATOM 382 O GLN A 522 -4.692 3.582 0.242 1.00 0.00 O ATOM 383 CB GLN A 522 -1.632 3.597 -0.550 1.00 0.00 C ATOM 384 CG GLN A 522 -0.660 4.755 -0.711 1.00 0.00 C ATOM 385 CD GLN A 522 -0.662 5.328 -2.115 1.00 0.00 C ATOM 386 OE1 GLN A 522 -0.689 4.589 -3.099 1.00 0.00 O ATOM 387 NE2 GLN A 522 -0.635 6.652 -2.214 1.00 0.00 N ATOM 0 H GLN A 522 -0.679 2.507 1.444 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.496 4.617 1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -1.090 2.659 -0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.372 3.640 -1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.917 5.541 -0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.346 4.417 -0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.613 7.226 -1.371 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -0.636 7.095 -3.133 1.00 0.00 H new ATOM 396 N HIS A 523 -3.803 1.651 0.980 1.00 0.00 N ATOM 397 CA HIS A 523 -5.056 0.910 0.883 1.00 0.00 C ATOM 398 C HIS A 523 -5.886 1.079 2.152 1.00 0.00 C ATOM 399 O HIS A 523 -7.116 1.071 2.106 1.00 0.00 O ATOM 400 CB HIS A 523 -4.778 -0.573 0.635 1.00 0.00 C ATOM 401 CG HIS A 523 -5.933 -1.463 0.975 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.933 -1.774 0.078 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.243 -2.112 2.122 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.809 -2.575 0.659 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.413 -2.796 1.900 1.00 0.00 N ATOM 0 H HIS A 523 -3.013 1.101 1.318 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.623 1.311 0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.517 -0.715 -0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.911 -0.875 1.223 1.00 0.00 H new ATOM 0 HD1 HIS A 523 -6.988 -1.438 -0.884 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.676 -2.095 3.041 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.698 -2.980 0.198 1.00 0.00 H new ATOM 413 N ARG A 524 -5.205 1.230 3.283 1.00 0.00 N ATOM 414 CA ARG A 524 -5.880 1.398 4.565 1.00 0.00 C ATOM 415 C ARG A 524 -6.670 2.703 4.596 1.00 0.00 C ATOM 416 O ARG A 524 -7.518 2.907 5.465 1.00 0.00 O ATOM 417 CB ARG A 524 -4.864 1.378 5.707 1.00 0.00 C ATOM 418 CG ARG A 524 -4.517 -0.021 6.190 1.00 0.00 C ATOM 419 CD ARG A 524 -3.137 -0.065 6.827 1.00 0.00 C ATOM 420 NE ARG A 524 -3.075 0.726 8.052 1.00 0.00 N ATOM 421 CZ ARG A 524 -1.938 1.062 8.653 1.00 0.00 C ATOM 422 NH1 ARG A 524 -0.776 0.678 8.143 1.00 0.00 N ATOM 423 NH2 ARG A 524 -1.963 1.785 9.766 1.00 0.00 N ATOM 0 H ARG A 524 -4.187 1.240 3.338 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.576 0.569 4.692 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.952 1.877 5.379 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.259 1.954 6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.263 -0.353 6.912 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.554 -0.716 5.351 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.873 -1.099 7.049 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.398 0.307 6.117 1.00 0.00 H new ATOM 0 HE ARG A 524 -3.952 1.038 8.470 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -0.753 0.123 7.287 1.00 0.00 H new ATOM 0 HH12 ARG A 524 0.095 0.937 8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.855 2.083 10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -1.090 2.042 10.227 1.00 0.00 H new ATOM 437 N ARG A 525 -6.386 3.584 3.642 1.00 0.00 N ATOM 438 CA ARG A 525 -7.068 4.870 3.561 1.00 0.00 C ATOM 439 C ARG A 525 -8.581 4.680 3.513 1.00 0.00 C ATOM 440 O ARG A 525 -9.340 5.560 3.922 1.00 0.00 O ATOM 441 CB ARG A 525 -6.600 5.643 2.327 1.00 0.00 C ATOM 442 CG ARG A 525 -5.103 5.904 2.303 1.00 0.00 C ATOM 443 CD ARG A 525 -4.738 6.958 1.269 1.00 0.00 C ATOM 444 NE ARG A 525 -5.087 8.304 1.713 1.00 0.00 N ATOM 445 CZ ARG A 525 -4.899 9.393 0.975 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.368 9.294 -0.236 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.242 10.584 1.448 1.00 0.00 N ATOM 0 H ARG A 525 -5.688 3.430 2.914 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.819 5.442 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.877 5.085 1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.127 6.596 2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.774 6.231 3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.574 4.977 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.668 6.910 1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.252 6.741 0.333 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.498 8.415 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.103 8.380 -0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.225 10.132 -0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.651 10.665 2.379 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -5.097 11.419 0.881 1.00 0.00 H new ATOM 461 N ILE A 526 -9.012 3.528 3.010 1.00 0.00 N ATOM 462 CA ILE A 526 -10.434 3.224 2.909 1.00 0.00 C ATOM 463 C ILE A 526 -11.035 2.941 4.281 1.00 0.00 C ATOM 464 O ILE A 526 -12.221 3.178 4.512 1.00 0.00 O ATOM 465 CB ILE A 526 -10.686 2.013 1.991 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.245 0.721 2.682 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.955 2.189 0.668 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.381 -0.507 1.810 1.00 0.00 C ATOM 0 H ILE A 526 -8.397 2.790 2.666 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.915 4.103 2.479 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.755 1.947 1.787 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.205 0.822 2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.837 0.582 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.143 1.325 0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.313 3.091 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.884 2.277 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.050 -1.385 2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.424 -0.633 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.767 -0.389 0.917 1.00 0.00 H new ATOM 480 N HIS A 527 -10.208 2.435 5.191 1.00 0.00 N ATOM 481 CA HIS A 527 -10.657 2.122 6.543 1.00 0.00 C ATOM 482 C HIS A 527 -10.434 3.308 7.477 1.00 0.00 C ATOM 483 O HIS A 527 -11.308 3.661 8.269 1.00 0.00 O ATOM 484 CB HIS A 527 -9.921 0.893 7.075 1.00 0.00 C ATOM 485 CG HIS A 527 -9.922 -0.264 6.124 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.074 -0.902 5.716 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.901 -0.897 5.499 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.762 -1.878 4.882 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.449 -1.896 4.733 1.00 0.00 N ATOM 0 H HIS A 527 -9.224 2.233 5.016 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.725 1.908 6.505 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.890 1.166 7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.381 0.582 8.013 1.00 0.00 H new ATOM 0 HD1 HIS A 527 -12.019 -0.659 6.012 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.851 -0.660 5.587 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.461 -2.547 4.403 1.00 0.00 H new ATOM 497 N THR A 528 -9.257 3.918 7.380 1.00 0.00 N ATOM 498 CA THR A 528 -8.918 5.062 8.218 1.00 0.00 C ATOM 499 C THR A 528 -9.826 6.250 7.920 1.00 0.00 C ATOM 500 O THR A 528 -9.863 6.748 6.796 1.00 0.00 O ATOM 501 CB THR A 528 -7.451 5.489 8.019 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.277 6.052 6.714 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.514 4.303 8.194 1.00 0.00 C ATOM 0 H THR A 528 -8.522 3.639 6.730 1.00 0.00 H new ATOM 0 HA THR A 528 -9.061 4.749 9.252 1.00 0.00 H new ATOM 0 HB THR A 528 -7.208 6.238 8.773 1.00 0.00 H new ATOM 0 HG1 THR A 528 -8.096 6.518 6.447 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.484 4.629 8.049 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.627 3.895 9.198 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.758 3.535 7.460 1.00 0.00 H new ATOM 511 N GLY A 529 -10.557 6.699 8.935 1.00 0.00 N ATOM 512 CA GLY A 529 -11.455 7.826 8.761 1.00 0.00 C ATOM 513 C GLY A 529 -12.827 7.571 9.351 1.00 0.00 C ATOM 514 O GLY A 529 -13.263 8.282 10.256 1.00 0.00 O ATOM 0 H GLY A 529 -10.544 6.303 9.875 1.00 0.00 H new ATOM 0 HA2 GLY A 529 -11.020 8.709 9.229 1.00 0.00 H new ATOM 0 HA3 GLY A 529 -11.555 8.046 7.698 1.00 0.00 H new ATOM 518 N GLU A 530 -13.511 6.553 8.837 1.00 0.00 N ATOM 519 CA GLU A 530 -14.844 6.208 9.317 1.00 0.00 C ATOM 520 C GLU A 530 -14.774 5.099 10.363 1.00 0.00 C ATOM 521 O GLU A 530 -14.172 4.049 10.133 1.00 0.00 O ATOM 522 CB GLU A 530 -15.733 5.771 8.152 1.00 0.00 C ATOM 523 CG GLU A 530 -15.819 6.796 7.034 1.00 0.00 C ATOM 524 CD GLU A 530 -16.858 6.435 5.990 1.00 0.00 C ATOM 525 OE1 GLU A 530 -17.856 5.775 6.348 1.00 0.00 O ATOM 526 OE2 GLU A 530 -16.673 6.814 4.814 1.00 0.00 O ATOM 0 H GLU A 530 -13.164 5.953 8.089 1.00 0.00 H new ATOM 0 HA GLU A 530 -15.277 7.095 9.780 1.00 0.00 H new ATOM 0 HB2 GLU A 530 -15.351 4.834 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 530 -16.736 5.570 8.527 1.00 0.00 H new ATOM 0 HG2 GLU A 530 -16.059 7.771 7.458 1.00 0.00 H new ATOM 0 HG3 GLU A 530 -14.844 6.888 6.555 1.00 0.00 H new ATOM 533 N LYS A 531 -15.395 5.338 11.513 1.00 0.00 N ATOM 534 CA LYS A 531 -15.406 4.361 12.595 1.00 0.00 C ATOM 535 C LYS A 531 -16.825 3.882 12.881 1.00 0.00 C ATOM 536 O LYS A 531 -17.809 4.527 12.519 1.00 0.00 O ATOM 537 CB LYS A 531 -14.795 4.965 13.862 1.00 0.00 C ATOM 538 CG LYS A 531 -13.295 4.759 13.972 1.00 0.00 C ATOM 539 CD LYS A 531 -12.803 4.987 15.392 1.00 0.00 C ATOM 540 CE LYS A 531 -11.380 4.482 15.576 1.00 0.00 C ATOM 541 NZ LYS A 531 -10.746 5.047 16.799 1.00 0.00 N ATOM 0 H LYS A 531 -15.898 6.201 11.720 1.00 0.00 H new ATOM 0 HA LYS A 531 -14.808 3.505 12.283 1.00 0.00 H new ATOM 0 HB2 LYS A 531 -15.009 6.034 13.885 1.00 0.00 H new ATOM 0 HB3 LYS A 531 -15.279 4.525 14.734 1.00 0.00 H new ATOM 0 HG2 LYS A 531 -13.042 3.747 13.656 1.00 0.00 H new ATOM 0 HG3 LYS A 531 -12.782 5.442 13.294 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -12.846 6.051 15.627 1.00 0.00 H new ATOM 0 HD3 LYS A 531 -13.464 4.479 16.094 1.00 0.00 H new ATOM 0 HE2 LYS A 531 -11.386 3.394 15.639 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -10.784 4.747 14.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -9.777 4.679 16.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -10.717 6.084 16.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -11.300 4.773 17.635 1.00 0.00 H new ATOM 555 N PRO A 532 -16.937 2.724 13.548 1.00 0.00 N ATOM 556 CA PRO A 532 -18.232 2.134 13.900 1.00 0.00 C ATOM 557 C PRO A 532 -18.962 2.934 14.972 1.00 0.00 C ATOM 558 O PRO A 532 -18.399 3.239 16.024 1.00 0.00 O ATOM 559 CB PRO A 532 -17.858 0.747 14.429 1.00 0.00 C ATOM 560 CG PRO A 532 -16.458 0.892 14.917 1.00 0.00 C ATOM 561 CD PRO A 532 -15.807 1.901 14.012 1.00 0.00 C ATOM 0 HA PRO A 532 -18.914 2.111 13.050 1.00 0.00 H new ATOM 0 HB2 PRO A 532 -18.527 0.436 15.232 1.00 0.00 H new ATOM 0 HB3 PRO A 532 -17.928 -0.008 13.645 1.00 0.00 H new ATOM 0 HG2 PRO A 532 -16.439 1.228 15.954 1.00 0.00 H new ATOM 0 HG3 PRO A 532 -15.931 -0.062 14.881 1.00 0.00 H new ATOM 0 HD2 PRO A 532 -15.067 2.499 14.544 1.00 0.00 H new ATOM 0 HD3 PRO A 532 -15.292 1.421 13.180 1.00 0.00 H new ATOM 569 N SER A 533 -20.218 3.272 14.700 1.00 0.00 N ATOM 570 CA SER A 533 -21.025 4.041 15.641 1.00 0.00 C ATOM 571 C SER A 533 -22.002 3.136 16.385 1.00 0.00 C ATOM 572 O SER A 533 -22.094 1.941 16.106 1.00 0.00 O ATOM 573 CB SER A 533 -21.791 5.143 14.908 1.00 0.00 C ATOM 574 OG SER A 533 -20.926 5.898 14.076 1.00 0.00 O ATOM 0 H SER A 533 -20.700 3.025 13.835 1.00 0.00 H new ATOM 0 HA SER A 533 -20.353 4.498 16.368 1.00 0.00 H new ATOM 0 HB2 SER A 533 -22.585 4.700 14.306 1.00 0.00 H new ATOM 0 HB3 SER A 533 -22.270 5.801 15.633 1.00 0.00 H new ATOM 0 HG SER A 533 -21.440 6.595 13.617 1.00 0.00 H new ATOM 580 N GLY A 534 -22.730 3.715 17.335 1.00 0.00 N ATOM 581 CA GLY A 534 -23.690 2.947 18.106 1.00 0.00 C ATOM 582 C GLY A 534 -23.155 2.549 19.467 1.00 0.00 C ATOM 583 O GLY A 534 -22.113 3.029 19.913 1.00 0.00 O ATOM 0 H GLY A 534 -22.672 4.702 17.584 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -24.600 3.533 18.234 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -23.964 2.050 17.550 1.00 0.00 H new ATOM 587 N PRO A 535 -23.879 1.651 20.152 1.00 0.00 N ATOM 588 CA PRO A 535 -23.491 1.169 21.481 1.00 0.00 C ATOM 589 C PRO A 535 -22.252 0.282 21.437 1.00 0.00 C ATOM 590 O PRO A 535 -21.390 0.359 22.313 1.00 0.00 O ATOM 591 CB PRO A 535 -24.710 0.362 21.935 1.00 0.00 C ATOM 592 CG PRO A 535 -25.372 -0.069 20.672 1.00 0.00 C ATOM 593 CD PRO A 535 -25.132 1.036 19.681 1.00 0.00 C ATOM 0 HA PRO A 535 -23.230 1.988 22.152 1.00 0.00 H new ATOM 0 HB2 PRO A 535 -24.414 -0.496 22.539 1.00 0.00 H new ATOM 0 HB3 PRO A 535 -25.380 0.967 22.546 1.00 0.00 H new ATOM 0 HG2 PRO A 535 -24.956 -1.011 20.315 1.00 0.00 H new ATOM 0 HG3 PRO A 535 -26.439 -0.230 20.826 1.00 0.00 H new ATOM 0 HD2 PRO A 535 -25.034 0.651 18.666 1.00 0.00 H new ATOM 0 HD3 PRO A 535 -25.953 1.753 19.672 1.00 0.00 H new ATOM 601 N SER A 536 -22.168 -0.559 20.411 1.00 0.00 N ATOM 602 CA SER A 536 -21.035 -1.464 20.255 1.00 0.00 C ATOM 603 C SER A 536 -20.437 -1.349 18.856 1.00 0.00 C ATOM 604 O SER A 536 -21.093 -0.882 17.925 1.00 0.00 O ATOM 605 CB SER A 536 -21.466 -2.907 20.521 1.00 0.00 C ATOM 606 OG SER A 536 -22.493 -3.305 19.629 1.00 0.00 O ATOM 0 H SER A 536 -22.871 -0.633 19.675 1.00 0.00 H new ATOM 0 HA SER A 536 -20.273 -1.181 20.982 1.00 0.00 H new ATOM 0 HB2 SER A 536 -20.609 -3.572 20.413 1.00 0.00 H new ATOM 0 HB3 SER A 536 -21.816 -3.002 21.549 1.00 0.00 H new ATOM 0 HG SER A 536 -22.750 -4.232 19.818 1.00 0.00 H new ATOM 612 N SER A 537 -19.187 -1.780 18.716 1.00 0.00 N ATOM 613 CA SER A 537 -18.498 -1.722 17.432 1.00 0.00 C ATOM 614 C SER A 537 -18.869 -2.920 16.563 1.00 0.00 C ATOM 615 O SER A 537 -19.392 -2.763 15.460 1.00 0.00 O ATOM 616 CB SER A 537 -16.983 -1.681 17.644 1.00 0.00 C ATOM 617 OG SER A 537 -16.535 -0.355 17.865 1.00 0.00 O ATOM 0 H SER A 537 -18.631 -2.173 19.476 1.00 0.00 H new ATOM 0 HA SER A 537 -18.811 -0.812 16.920 1.00 0.00 H new ATOM 0 HB2 SER A 537 -16.715 -2.306 18.496 1.00 0.00 H new ATOM 0 HB3 SER A 537 -16.479 -2.098 16.772 1.00 0.00 H new ATOM 0 HG SER A 537 -15.564 -0.356 17.999 1.00 0.00 H new ATOM 623 N GLY A 538 -18.593 -4.118 17.068 1.00 0.00 N ATOM 624 CA GLY A 538 -18.904 -5.326 16.325 1.00 0.00 C ATOM 625 C GLY A 538 -17.959 -6.466 16.650 1.00 0.00 C ATOM 626 O GLY A 538 -17.924 -6.906 17.798 1.00 0.00 O ATOM 0 H GLY A 538 -18.160 -4.274 17.978 1.00 0.00 H new ATOM 0 HA2 GLY A 538 -19.927 -5.632 16.546 1.00 0.00 H new ATOM 0 HA3 GLY A 538 -18.859 -5.114 15.257 1.00 0.00 H new TER 630 GLY A 538 HETATM 631 ZN ZN A 201 -8.109 -3.239 3.832 1.00 0.00 ZN