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 6:sc= 0.0686 USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 498 SER OG : rot 49:sc= 0.31 USER MOD Single : A 500 THR OG1 : rot 180:sc= -0.242 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 -44:sc= 0.305 USER MOD Single : A 517 HIS : no HD1:sc= -0.0155 X(o=-0.015,f=-0.34) USER MOD Single : A 521 ASN : amide:sc= -0.179 K(o=-0.18,f=-2.3!) USER MOD Single : A 522 GLN : amide:sc= -0.107 K(o=-0.11,f=-2.2!) USER MOD Single : A 528 THR OG1 : rot 48:sc= 0.559 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 493 -6.986 -33.360 -1.094 1.00 0.00 N ATOM 2 CA GLY A 493 -6.689 -32.675 -2.338 1.00 0.00 C ATOM 3 C GLY A 493 -6.334 -31.216 -2.126 1.00 0.00 C ATOM 4 O GLY A 493 -7.209 -30.388 -1.875 1.00 0.00 O ATOM 0 HA2 GLY A 493 -5.861 -33.178 -2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 493 -7.551 -32.743 -3.002 1.00 0.00 H new ATOM 8 N SER A 494 -5.046 -30.902 -2.226 1.00 0.00 N ATOM 9 CA SER A 494 -4.577 -29.534 -2.039 1.00 0.00 C ATOM 10 C SER A 494 -3.777 -29.063 -3.250 1.00 0.00 C ATOM 11 O SER A 494 -3.093 -29.852 -3.901 1.00 0.00 O ATOM 12 CB SER A 494 -3.718 -29.436 -0.777 1.00 0.00 C ATOM 13 OG SER A 494 -3.363 -28.091 -0.504 1.00 0.00 O ATOM 0 H SER A 494 -4.309 -31.576 -2.435 1.00 0.00 H new ATOM 0 HA SER A 494 -5.449 -28.889 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 494 -4.263 -29.851 0.071 1.00 0.00 H new ATOM 0 HB3 SER A 494 -2.816 -30.036 -0.900 1.00 0.00 H new ATOM 0 HG SER A 494 -2.816 -28.056 0.308 1.00 0.00 H new ATOM 19 N SER A 495 -3.870 -27.771 -3.546 1.00 0.00 N ATOM 20 CA SER A 495 -3.159 -27.194 -4.681 1.00 0.00 C ATOM 21 C SER A 495 -2.692 -25.776 -4.365 1.00 0.00 C ATOM 22 O SER A 495 -3.500 -24.855 -4.249 1.00 0.00 O ATOM 23 CB SER A 495 -4.055 -27.184 -5.920 1.00 0.00 C ATOM 24 OG SER A 495 -4.205 -28.489 -6.451 1.00 0.00 O ATOM 0 H SER A 495 -4.431 -27.104 -3.016 1.00 0.00 H new ATOM 0 HA SER A 495 -2.283 -27.811 -4.881 1.00 0.00 H new ATOM 0 HB2 SER A 495 -5.033 -26.778 -5.662 1.00 0.00 H new ATOM 0 HB3 SER A 495 -3.627 -26.527 -6.677 1.00 0.00 H new ATOM 0 HG SER A 495 -3.771 -29.136 -5.857 1.00 0.00 H new ATOM 30 N GLY A 496 -1.380 -25.608 -4.227 1.00 0.00 N ATOM 31 CA GLY A 496 -0.827 -24.300 -3.926 1.00 0.00 C ATOM 32 C GLY A 496 -1.014 -23.316 -5.064 1.00 0.00 C ATOM 33 O GLY A 496 -0.669 -23.607 -6.209 1.00 0.00 O ATOM 0 H GLY A 496 -0.690 -26.354 -4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 496 -1.302 -23.906 -3.027 1.00 0.00 H new ATOM 0 HA3 GLY A 496 0.236 -24.400 -3.707 1.00 0.00 H new ATOM 37 N SER A 497 -1.563 -22.147 -4.749 1.00 0.00 N ATOM 38 CA SER A 497 -1.801 -21.118 -5.755 1.00 0.00 C ATOM 39 C SER A 497 -0.494 -20.446 -6.163 1.00 0.00 C ATOM 40 O SER A 497 0.368 -20.179 -5.326 1.00 0.00 O ATOM 41 CB SER A 497 -2.781 -20.071 -5.222 1.00 0.00 C ATOM 42 OG SER A 497 -2.191 -19.297 -4.193 1.00 0.00 O ATOM 0 H SER A 497 -1.851 -21.889 -3.805 1.00 0.00 H new ATOM 0 HA SER A 497 -2.234 -21.596 -6.634 1.00 0.00 H new ATOM 0 HB2 SER A 497 -3.099 -19.419 -6.035 1.00 0.00 H new ATOM 0 HB3 SER A 497 -3.675 -20.565 -4.842 1.00 0.00 H new ATOM 0 HG SER A 497 -2.837 -18.634 -3.871 1.00 0.00 H new ATOM 48 N SER A 498 -0.354 -20.175 -7.457 1.00 0.00 N ATOM 49 CA SER A 498 0.849 -19.538 -7.979 1.00 0.00 C ATOM 50 C SER A 498 0.956 -18.096 -7.490 1.00 0.00 C ATOM 51 O SER A 498 0.265 -17.208 -7.987 1.00 0.00 O ATOM 52 CB SER A 498 0.847 -19.570 -9.509 1.00 0.00 C ATOM 53 OG SER A 498 -0.377 -19.079 -10.027 1.00 0.00 O ATOM 0 H SER A 498 -1.059 -20.387 -8.163 1.00 0.00 H new ATOM 0 HA SER A 498 1.712 -20.094 -7.612 1.00 0.00 H new ATOM 0 HB2 SER A 498 1.674 -18.970 -9.890 1.00 0.00 H new ATOM 0 HB3 SER A 498 1.009 -20.591 -9.855 1.00 0.00 H new ATOM 0 HG SER A 498 -0.594 -18.224 -9.599 1.00 0.00 H new ATOM 59 N GLY A 499 1.828 -17.873 -6.512 1.00 0.00 N ATOM 60 CA GLY A 499 2.010 -16.539 -5.971 1.00 0.00 C ATOM 61 C GLY A 499 3.297 -16.404 -5.180 1.00 0.00 C ATOM 62 O GLY A 499 3.280 -16.387 -3.949 1.00 0.00 O ATOM 0 H GLY A 499 2.412 -18.592 -6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 499 2.011 -15.816 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 499 1.165 -16.292 -5.328 1.00 0.00 H new ATOM 66 N THR A 500 4.418 -16.310 -5.889 1.00 0.00 N ATOM 67 CA THR A 500 5.719 -16.179 -5.246 1.00 0.00 C ATOM 68 C THR A 500 5.824 -14.867 -4.478 1.00 0.00 C ATOM 69 O THR A 500 5.017 -13.959 -4.669 1.00 0.00 O ATOM 70 CB THR A 500 6.864 -16.252 -6.275 1.00 0.00 C ATOM 71 OG1 THR A 500 8.128 -16.177 -5.607 1.00 0.00 O ATOM 72 CG2 THR A 500 6.752 -15.123 -7.288 1.00 0.00 C ATOM 0 H THR A 500 4.450 -16.322 -6.908 1.00 0.00 H new ATOM 0 HA THR A 500 5.812 -17.012 -4.549 1.00 0.00 H new ATOM 0 HB THR A 500 6.789 -17.202 -6.803 1.00 0.00 H new ATOM 0 HG1 THR A 500 8.850 -16.226 -6.267 1.00 0.00 H new ATOM 0 HG21 THR A 500 7.570 -15.194 -8.004 1.00 0.00 H new ATOM 0 HG22 THR A 500 5.801 -15.200 -7.815 1.00 0.00 H new ATOM 0 HG23 THR A 500 6.804 -14.164 -6.772 1.00 0.00 H new ATOM 80 N GLY A 501 6.825 -14.774 -3.608 1.00 0.00 N ATOM 81 CA GLY A 501 7.017 -13.568 -2.824 1.00 0.00 C ATOM 82 C GLY A 501 6.044 -13.468 -1.666 1.00 0.00 C ATOM 83 O GLY A 501 4.834 -13.383 -1.870 1.00 0.00 O ATOM 0 H GLY A 501 7.506 -15.512 -3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 501 8.037 -13.546 -2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 501 6.900 -12.697 -3.469 1.00 0.00 H new ATOM 87 N GLU A 502 6.575 -13.480 -0.447 1.00 0.00 N ATOM 88 CA GLU A 502 5.743 -13.393 0.748 1.00 0.00 C ATOM 89 C GLU A 502 4.935 -12.099 0.755 1.00 0.00 C ATOM 90 O GLU A 502 5.002 -11.306 -0.184 1.00 0.00 O ATOM 91 CB GLU A 502 6.610 -13.472 2.007 1.00 0.00 C ATOM 92 CG GLU A 502 7.481 -14.716 2.068 1.00 0.00 C ATOM 93 CD GLU A 502 6.706 -15.986 1.775 1.00 0.00 C ATOM 94 OE1 GLU A 502 5.524 -16.064 2.171 1.00 0.00 O ATOM 95 OE2 GLU A 502 7.282 -16.901 1.150 1.00 0.00 O ATOM 0 H GLU A 502 7.576 -13.549 -0.261 1.00 0.00 H new ATOM 0 HA GLU A 502 5.050 -14.234 0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 502 7.248 -12.589 2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 502 5.964 -13.447 2.885 1.00 0.00 H new ATOM 0 HG2 GLU A 502 8.297 -14.619 1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 502 7.933 -14.791 3.057 1.00 0.00 H new ATOM 102 N LYS A 503 4.169 -11.892 1.821 1.00 0.00 N ATOM 103 CA LYS A 503 3.347 -10.695 1.953 1.00 0.00 C ATOM 104 C LYS A 503 3.215 -10.285 3.416 1.00 0.00 C ATOM 105 O LYS A 503 2.176 -10.479 4.049 1.00 0.00 O ATOM 106 CB LYS A 503 1.961 -10.935 1.352 1.00 0.00 C ATOM 107 CG LYS A 503 1.958 -10.996 -0.165 1.00 0.00 C ATOM 108 CD LYS A 503 0.597 -11.406 -0.705 1.00 0.00 C ATOM 109 CE LYS A 503 0.723 -12.170 -2.014 1.00 0.00 C ATOM 110 NZ LYS A 503 0.782 -11.254 -3.187 1.00 0.00 N ATOM 0 H LYS A 503 4.100 -12.539 2.607 1.00 0.00 H new ATOM 0 HA LYS A 503 3.836 -9.886 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 503 1.560 -11.869 1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 503 1.291 -10.139 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 503 2.232 -10.022 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 503 2.713 -11.706 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 503 0.084 -12.025 0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 503 -0.017 -10.519 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 503 1.621 -12.787 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 503 -0.125 -12.846 -2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 503 0.868 -11.813 -4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 503 -0.086 -10.683 -3.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 503 1.606 -10.626 -3.096 1.00 0.00 H new ATOM 124 N PRO A 504 4.289 -9.702 3.968 1.00 0.00 N ATOM 125 CA PRO A 504 4.316 -9.250 5.362 1.00 0.00 C ATOM 126 C PRO A 504 3.418 -8.041 5.597 1.00 0.00 C ATOM 127 O PRO A 504 3.106 -7.699 6.738 1.00 0.00 O ATOM 128 CB PRO A 504 5.784 -8.878 5.586 1.00 0.00 C ATOM 129 CG PRO A 504 6.302 -8.546 4.229 1.00 0.00 C ATOM 130 CD PRO A 504 5.561 -9.439 3.273 1.00 0.00 C ATOM 0 HA PRO A 504 3.947 -10.015 6.046 1.00 0.00 H new ATOM 0 HB2 PRO A 504 5.878 -8.030 6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 504 6.339 -9.705 6.030 1.00 0.00 H new ATOM 0 HG2 PRO A 504 6.132 -7.495 3.993 1.00 0.00 H new ATOM 0 HG3 PRO A 504 7.377 -8.717 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 504 5.400 -8.952 2.311 1.00 0.00 H new ATOM 0 HD3 PRO A 504 6.109 -10.360 3.076 1.00 0.00 H new ATOM 138 N PHE A 505 3.005 -7.397 4.511 1.00 0.00 N ATOM 139 CA PHE A 505 2.142 -6.224 4.599 1.00 0.00 C ATOM 140 C PHE A 505 0.711 -6.571 4.200 1.00 0.00 C ATOM 141 O PHE A 505 0.261 -6.233 3.105 1.00 0.00 O ATOM 142 CB PHE A 505 2.676 -5.104 3.705 1.00 0.00 C ATOM 143 CG PHE A 505 4.081 -4.690 4.036 1.00 0.00 C ATOM 144 CD1 PHE A 505 4.343 -3.906 5.148 1.00 0.00 C ATOM 145 CD2 PHE A 505 5.141 -5.085 3.235 1.00 0.00 C ATOM 146 CE1 PHE A 505 5.635 -3.524 5.456 1.00 0.00 C ATOM 147 CE2 PHE A 505 6.435 -4.707 3.538 1.00 0.00 C ATOM 148 CZ PHE A 505 6.682 -3.924 4.649 1.00 0.00 C ATOM 0 H PHE A 505 3.254 -7.667 3.559 1.00 0.00 H new ATOM 0 HA PHE A 505 2.139 -5.882 5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 505 2.637 -5.430 2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 505 2.021 -4.237 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 505 3.528 -3.590 5.782 1.00 0.00 H new ATOM 0 HD2 PHE A 505 4.953 -5.695 2.364 1.00 0.00 H new ATOM 0 HE1 PHE A 505 5.826 -2.914 6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 505 7.252 -5.023 2.907 1.00 0.00 H new ATOM 0 HZ PHE A 505 7.692 -3.625 4.886 1.00 0.00 H new ATOM 158 N ASP A 506 0.000 -7.247 5.096 1.00 0.00 N ATOM 159 CA ASP A 506 -1.380 -7.639 4.839 1.00 0.00 C ATOM 160 C ASP A 506 -2.346 -6.818 5.688 1.00 0.00 C ATOM 161 O ASP A 506 -2.255 -6.808 6.916 1.00 0.00 O ATOM 162 CB ASP A 506 -1.571 -9.130 5.125 1.00 0.00 C ATOM 163 CG ASP A 506 -0.791 -9.590 6.341 1.00 0.00 C ATOM 164 OD1 ASP A 506 -1.229 -9.296 7.473 1.00 0.00 O ATOM 165 OD2 ASP A 506 0.256 -10.246 6.160 1.00 0.00 O ATOM 0 H ASP A 506 0.357 -7.535 6.007 1.00 0.00 H new ATOM 0 HA ASP A 506 -1.596 -7.448 3.788 1.00 0.00 H new ATOM 0 HB2 ASP A 506 -2.631 -9.335 5.278 1.00 0.00 H new ATOM 0 HB3 ASP A 506 -1.257 -9.707 4.255 1.00 0.00 H new ATOM 170 N CYS A 507 -3.270 -6.130 5.026 1.00 0.00 N ATOM 171 CA CYS A 507 -4.252 -5.305 5.719 1.00 0.00 C ATOM 172 C CYS A 507 -5.010 -6.121 6.761 1.00 0.00 C ATOM 173 O CYS A 507 -5.717 -7.072 6.426 1.00 0.00 O ATOM 174 CB CYS A 507 -5.235 -4.696 4.717 1.00 0.00 C ATOM 175 SG CYS A 507 -6.296 -3.390 5.415 1.00 0.00 S ATOM 0 H CYS A 507 -3.359 -6.128 4.010 1.00 0.00 H new ATOM 0 HA CYS A 507 -3.720 -4.502 6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -4.674 -4.284 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.868 -5.489 4.318 1.00 0.00 H new ATOM 180 N ILE A 508 -4.859 -5.742 8.026 1.00 0.00 N ATOM 181 CA ILE A 508 -5.530 -6.438 9.117 1.00 0.00 C ATOM 182 C ILE A 508 -6.963 -5.944 9.284 1.00 0.00 C ATOM 183 O ILE A 508 -7.761 -6.554 9.996 1.00 0.00 O ATOM 184 CB ILE A 508 -4.777 -6.256 10.448 1.00 0.00 C ATOM 185 CG1 ILE A 508 -4.652 -4.770 10.789 1.00 0.00 C ATOM 186 CG2 ILE A 508 -3.404 -6.905 10.373 1.00 0.00 C ATOM 187 CD1 ILE A 508 -4.290 -4.510 12.235 1.00 0.00 C ATOM 0 H ILE A 508 -4.278 -4.957 8.320 1.00 0.00 H new ATOM 0 HA ILE A 508 -5.541 -7.497 8.858 1.00 0.00 H new ATOM 0 HB ILE A 508 -5.345 -6.745 11.240 1.00 0.00 H new ATOM 0 HG12 ILE A 508 -3.894 -4.321 10.147 1.00 0.00 H new ATOM 0 HG13 ILE A 508 -5.596 -4.273 10.564 1.00 0.00 H new ATOM 0 HG21 ILE A 508 -2.884 -6.768 11.321 1.00 0.00 H new ATOM 0 HG22 ILE A 508 -3.516 -7.970 10.171 1.00 0.00 H new ATOM 0 HG23 ILE A 508 -2.826 -6.443 9.573 1.00 0.00 H new ATOM 0 HD11 ILE A 508 -4.218 -3.436 12.405 1.00 0.00 H new ATOM 0 HD12 ILE A 508 -5.059 -4.929 12.884 1.00 0.00 H new ATOM 0 HD13 ILE A 508 -3.331 -4.977 12.460 1.00 0.00 H new ATOM 199 N ASP A 509 -7.283 -4.837 8.623 1.00 0.00 N ATOM 200 CA ASP A 509 -8.621 -4.263 8.696 1.00 0.00 C ATOM 201 C ASP A 509 -9.623 -5.121 7.930 1.00 0.00 C ATOM 202 O ASP A 509 -10.687 -5.463 8.448 1.00 0.00 O ATOM 203 CB ASP A 509 -8.619 -2.839 8.137 1.00 0.00 C ATOM 204 CG ASP A 509 -7.498 -1.994 8.711 1.00 0.00 C ATOM 205 OD1 ASP A 509 -6.990 -2.341 9.797 1.00 0.00 O ATOM 206 OD2 ASP A 509 -7.131 -0.984 8.074 1.00 0.00 O ATOM 0 H ASP A 509 -6.634 -4.319 8.031 1.00 0.00 H new ATOM 0 HA ASP A 509 -8.920 -4.234 9.744 1.00 0.00 H new ATOM 0 HB2 ASP A 509 -8.522 -2.878 7.052 1.00 0.00 H new ATOM 0 HB3 ASP A 509 -9.576 -2.365 8.355 1.00 0.00 H new ATOM 211 N CYS A 510 -9.278 -5.465 6.694 1.00 0.00 N ATOM 212 CA CYS A 510 -10.147 -6.282 5.856 1.00 0.00 C ATOM 213 C CYS A 510 -9.563 -7.679 5.666 1.00 0.00 C ATOM 214 O CYS A 510 -10.295 -8.666 5.605 1.00 0.00 O ATOM 215 CB CYS A 510 -10.353 -5.613 4.495 1.00 0.00 C ATOM 216 SG CYS A 510 -8.806 -5.229 3.614 1.00 0.00 S ATOM 0 H CYS A 510 -8.402 -5.190 6.250 1.00 0.00 H new ATOM 0 HA CYS A 510 -11.111 -6.376 6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 510 -10.962 -6.266 3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 510 -10.916 -4.691 4.637 1.00 0.00 H new ATOM 221 N GLY A 511 -8.239 -7.753 5.573 1.00 0.00 N ATOM 222 CA GLY A 511 -7.579 -9.033 5.391 1.00 0.00 C ATOM 223 C GLY A 511 -6.886 -9.142 4.047 1.00 0.00 C ATOM 224 O GLY A 511 -6.608 -10.242 3.571 1.00 0.00 O ATOM 0 H GLY A 511 -7.612 -6.950 5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 511 -6.848 -9.178 6.186 1.00 0.00 H new ATOM 0 HA3 GLY A 511 -8.313 -9.833 5.484 1.00 0.00 H new ATOM 228 N LYS A 512 -6.608 -7.997 3.432 1.00 0.00 N ATOM 229 CA LYS A 512 -5.943 -7.967 2.135 1.00 0.00 C ATOM 230 C LYS A 512 -4.455 -8.270 2.278 1.00 0.00 C ATOM 231 O LYS A 512 -3.946 -8.413 3.389 1.00 0.00 O ATOM 232 CB LYS A 512 -6.135 -6.601 1.472 1.00 0.00 C ATOM 233 CG LYS A 512 -7.318 -6.547 0.521 1.00 0.00 C ATOM 234 CD LYS A 512 -7.041 -5.635 -0.662 1.00 0.00 C ATOM 235 CE LYS A 512 -5.973 -6.217 -1.576 1.00 0.00 C ATOM 236 NZ LYS A 512 -6.016 -5.611 -2.936 1.00 0.00 N ATOM 0 H LYS A 512 -6.833 -7.077 3.811 1.00 0.00 H new ATOM 0 HA LYS A 512 -6.393 -8.736 1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 512 -6.268 -5.846 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 512 -5.228 -6.341 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 512 -7.544 -7.551 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 512 -8.200 -6.194 1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 512 -7.960 -5.481 -1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 512 -6.720 -4.657 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 512 -4.989 -6.052 -1.136 1.00 0.00 H new ATOM 0 HE3 LYS A 512 -6.111 -7.295 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 512 -5.273 -6.034 -3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 512 -6.946 -5.790 -3.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 512 -5.859 -4.585 -2.864 1.00 0.00 H new ATOM 250 N ALA A 513 -3.764 -8.365 1.147 1.00 0.00 N ATOM 251 CA ALA A 513 -2.333 -8.646 1.148 1.00 0.00 C ATOM 252 C ALA A 513 -1.582 -7.675 0.244 1.00 0.00 C ATOM 253 O ALA A 513 -2.092 -7.259 -0.797 1.00 0.00 O ATOM 254 CB ALA A 513 -2.078 -10.082 0.711 1.00 0.00 C ATOM 0 H ALA A 513 -4.171 -8.252 0.219 1.00 0.00 H new ATOM 0 HA ALA A 513 -1.962 -8.515 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 513 -1.006 -10.279 0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 513 -2.576 -10.765 1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 513 -2.470 -10.231 -0.295 1.00 0.00 H new ATOM 260 N PHE A 514 -0.368 -7.317 0.648 1.00 0.00 N ATOM 261 CA PHE A 514 0.453 -6.393 -0.126 1.00 0.00 C ATOM 262 C PHE A 514 1.937 -6.698 0.059 1.00 0.00 C ATOM 263 O PHE A 514 2.366 -7.114 1.135 1.00 0.00 O ATOM 264 CB PHE A 514 0.162 -4.949 0.289 1.00 0.00 C ATOM 265 CG PHE A 514 -1.290 -4.579 0.193 1.00 0.00 C ATOM 266 CD1 PHE A 514 -2.148 -4.801 1.258 1.00 0.00 C ATOM 267 CD2 PHE A 514 -1.798 -4.007 -0.963 1.00 0.00 C ATOM 268 CE1 PHE A 514 -3.485 -4.462 1.171 1.00 0.00 C ATOM 269 CE2 PHE A 514 -3.134 -3.666 -1.056 1.00 0.00 C ATOM 270 CZ PHE A 514 -3.978 -3.893 0.014 1.00 0.00 C ATOM 0 H PHE A 514 0.069 -7.652 1.506 1.00 0.00 H new ATOM 0 HA PHE A 514 0.203 -6.519 -1.179 1.00 0.00 H new ATOM 0 HB2 PHE A 514 0.500 -4.799 1.314 1.00 0.00 H new ATOM 0 HB3 PHE A 514 0.743 -4.275 -0.340 1.00 0.00 H new ATOM 0 HD1 PHE A 514 -1.768 -5.244 2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 514 -1.142 -3.826 -1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 514 -4.144 -4.642 2.008 1.00 0.00 H new ATOM 0 HE2 PHE A 514 -3.518 -3.223 -1.963 1.00 0.00 H new ATOM 0 HZ PHE A 514 -5.022 -3.626 -0.055 1.00 0.00 H new ATOM 280 N SER A 515 2.715 -6.488 -0.998 1.00 0.00 N ATOM 281 CA SER A 515 4.149 -6.744 -0.954 1.00 0.00 C ATOM 282 C SER A 515 4.930 -5.440 -0.819 1.00 0.00 C ATOM 283 O SER A 515 6.070 -5.336 -1.273 1.00 0.00 O ATOM 284 CB SER A 515 4.594 -7.489 -2.214 1.00 0.00 C ATOM 285 OG SER A 515 5.896 -8.027 -2.056 1.00 0.00 O ATOM 0 H SER A 515 2.376 -6.141 -1.895 1.00 0.00 H new ATOM 0 HA SER A 515 4.356 -7.363 -0.081 1.00 0.00 H new ATOM 0 HB2 SER A 515 3.890 -8.292 -2.433 1.00 0.00 H new ATOM 0 HB3 SER A 515 4.579 -6.810 -3.066 1.00 0.00 H new ATOM 0 HG SER A 515 6.477 -7.360 -1.634 1.00 0.00 H new ATOM 291 N ASP A 516 4.308 -4.448 -0.192 1.00 0.00 N ATOM 292 CA ASP A 516 4.944 -3.150 0.005 1.00 0.00 C ATOM 293 C ASP A 516 4.192 -2.329 1.048 1.00 0.00 C ATOM 294 O ASP A 516 2.966 -2.216 0.999 1.00 0.00 O ATOM 295 CB ASP A 516 5.007 -2.383 -1.317 1.00 0.00 C ATOM 296 CG ASP A 516 6.280 -2.667 -2.090 1.00 0.00 C ATOM 297 OD1 ASP A 516 7.374 -2.416 -1.544 1.00 0.00 O ATOM 298 OD2 ASP A 516 6.182 -3.139 -3.242 1.00 0.00 O ATOM 0 H ASP A 516 3.364 -4.517 0.189 1.00 0.00 H new ATOM 0 HA ASP A 516 5.958 -3.321 0.366 1.00 0.00 H new ATOM 0 HB2 ASP A 516 4.146 -2.649 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 516 4.937 -1.314 -1.117 1.00 0.00 H new ATOM 303 N HIS A 517 4.933 -1.759 1.992 1.00 0.00 N ATOM 304 CA HIS A 517 4.336 -0.949 3.048 1.00 0.00 C ATOM 305 C HIS A 517 3.424 0.123 2.460 1.00 0.00 C ATOM 306 O HIS A 517 2.243 0.201 2.799 1.00 0.00 O ATOM 307 CB HIS A 517 5.427 -0.297 3.898 1.00 0.00 C ATOM 308 CG HIS A 517 4.971 0.939 4.612 1.00 0.00 C ATOM 309 ND1 HIS A 517 5.451 2.197 4.318 1.00 0.00 N ATOM 310 CD2 HIS A 517 4.073 1.104 5.611 1.00 0.00 C ATOM 311 CE1 HIS A 517 4.869 3.083 5.106 1.00 0.00 C ATOM 312 NE2 HIS A 517 4.028 2.445 5.900 1.00 0.00 N ATOM 0 H HIS A 517 5.948 -1.843 2.048 1.00 0.00 H new ATOM 0 HA HIS A 517 3.737 -1.604 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 517 5.785 -1.019 4.632 1.00 0.00 H new ATOM 0 HB3 HIS A 517 6.273 -0.046 3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 517 3.499 0.326 6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 517 5.050 4.148 5.102 1.00 0.00 H new ATOM 0 HE2 HIS A 517 3.441 2.879 6.612 1.00 0.00 H new ATOM 320 N ILE A 518 3.980 0.948 1.579 1.00 0.00 N ATOM 321 CA ILE A 518 3.216 2.015 0.944 1.00 0.00 C ATOM 322 C ILE A 518 1.922 1.480 0.340 1.00 0.00 C ATOM 323 O ILE A 518 0.851 2.052 0.536 1.00 0.00 O ATOM 324 CB ILE A 518 4.034 2.714 -0.158 1.00 0.00 C ATOM 325 CG1 ILE A 518 5.311 3.318 0.430 1.00 0.00 C ATOM 326 CG2 ILE A 518 3.198 3.787 -0.838 1.00 0.00 C ATOM 327 CD1 ILE A 518 5.054 4.297 1.553 1.00 0.00 C ATOM 0 H ILE A 518 4.957 0.898 1.289 1.00 0.00 H new ATOM 0 HA ILE A 518 2.978 2.739 1.723 1.00 0.00 H new ATOM 0 HB ILE A 518 4.316 1.973 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 518 5.948 2.514 0.799 1.00 0.00 H new ATOM 0 HG13 ILE A 518 5.863 3.823 -0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 518 3.790 4.272 -1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 518 2.315 3.331 -1.286 1.00 0.00 H new ATOM 0 HG23 ILE A 518 2.889 4.528 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 518 6.003 4.685 1.922 1.00 0.00 H new ATOM 0 HD12 ILE A 518 4.443 5.121 1.184 1.00 0.00 H new ATOM 0 HD13 ILE A 518 4.530 3.791 2.364 1.00 0.00 H new ATOM 339 N GLY A 519 2.030 0.377 -0.395 1.00 0.00 N ATOM 340 CA GLY A 519 0.861 -0.218 -1.016 1.00 0.00 C ATOM 341 C GLY A 519 -0.218 -0.562 -0.009 1.00 0.00 C ATOM 342 O GLY A 519 -1.410 -0.454 -0.303 1.00 0.00 O ATOM 0 H GLY A 519 2.906 -0.115 -0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 519 0.456 0.472 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 519 1.157 -1.121 -1.550 1.00 0.00 H new ATOM 346 N LEU A 520 0.198 -0.980 1.182 1.00 0.00 N ATOM 347 CA LEU A 520 -0.743 -1.343 2.236 1.00 0.00 C ATOM 348 C LEU A 520 -1.367 -0.100 2.861 1.00 0.00 C ATOM 349 O LEU A 520 -2.589 0.037 2.906 1.00 0.00 O ATOM 350 CB LEU A 520 -0.037 -2.169 3.313 1.00 0.00 C ATOM 351 CG LEU A 520 -0.755 -2.271 4.659 1.00 0.00 C ATOM 352 CD1 LEU A 520 -2.157 -2.832 4.476 1.00 0.00 C ATOM 353 CD2 LEU A 520 0.044 -3.132 5.626 1.00 0.00 C ATOM 0 H LEU A 520 1.180 -1.076 1.442 1.00 0.00 H new ATOM 0 HA LEU A 520 -1.538 -1.941 1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 520 0.115 -3.177 2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 520 0.951 -1.740 3.482 1.00 0.00 H new ATOM 0 HG LEU A 520 -0.839 -1.269 5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 520 -2.652 -2.897 5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 520 -2.729 -2.176 3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 520 -2.096 -3.826 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 520 -0.482 -3.193 6.579 1.00 0.00 H new ATOM 0 HD22 LEU A 520 0.161 -4.133 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 520 1.027 -2.687 5.782 1.00 0.00 H new ATOM 365 N ASN A 521 -0.520 0.805 3.340 1.00 0.00 N ATOM 366 CA ASN A 521 -0.989 2.039 3.961 1.00 0.00 C ATOM 367 C ASN A 521 -1.936 2.790 3.030 1.00 0.00 C ATOM 368 O ASN A 521 -3.012 3.223 3.442 1.00 0.00 O ATOM 369 CB ASN A 521 0.197 2.932 4.329 1.00 0.00 C ATOM 370 CG ASN A 521 -0.083 3.793 5.546 1.00 0.00 C ATOM 371 OD1 ASN A 521 -0.968 3.487 6.345 1.00 0.00 O ATOM 372 ND2 ASN A 521 0.673 4.875 5.691 1.00 0.00 N ATOM 0 H ASN A 521 0.495 0.707 3.310 1.00 0.00 H new ATOM 0 HA ASN A 521 -1.532 1.776 4.869 1.00 0.00 H new ATOM 0 HB2 ASN A 521 1.071 2.310 4.521 1.00 0.00 H new ATOM 0 HB3 ASN A 521 0.442 3.573 3.482 1.00 0.00 H new ATOM 0 HD21 ASN A 521 0.532 5.492 6.491 1.00 0.00 H new ATOM 0 HD22 ASN A 521 1.395 5.089 5.003 1.00 0.00 H new ATOM 379 N GLN A 522 -1.528 2.939 1.774 1.00 0.00 N ATOM 380 CA GLN A 522 -2.340 3.638 0.785 1.00 0.00 C ATOM 381 C GLN A 522 -3.711 2.984 0.647 1.00 0.00 C ATOM 382 O GLN A 522 -4.683 3.631 0.254 1.00 0.00 O ATOM 383 CB GLN A 522 -1.631 3.655 -0.569 1.00 0.00 C ATOM 384 CG GLN A 522 -0.794 4.902 -0.803 1.00 0.00 C ATOM 385 CD GLN A 522 -1.591 6.031 -1.426 1.00 0.00 C ATOM 386 OE1 GLN A 522 -2.673 5.814 -1.974 1.00 0.00 O ATOM 387 NE2 GLN A 522 -1.060 7.246 -1.346 1.00 0.00 N ATOM 0 H GLN A 522 -0.640 2.585 1.417 1.00 0.00 H new ATOM 0 HA GLN A 522 -2.479 4.664 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 522 -0.989 2.777 -0.644 1.00 0.00 H new ATOM 0 HB3 GLN A 522 -2.376 3.574 -1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 522 -0.376 5.238 0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 522 0.046 4.655 -1.452 1.00 0.00 H new ATOM 0 HE21 GLN A 522 -0.161 7.380 -0.883 1.00 0.00 H new ATOM 0 HE22 GLN A 522 -1.551 8.045 -1.748 1.00 0.00 H new ATOM 396 N HIS A 523 -3.783 1.697 0.972 1.00 0.00 N ATOM 397 CA HIS A 523 -5.036 0.955 0.883 1.00 0.00 C ATOM 398 C HIS A 523 -5.861 1.129 2.155 1.00 0.00 C ATOM 399 O HIS A 523 -7.091 1.132 2.113 1.00 0.00 O ATOM 400 CB HIS A 523 -4.758 -0.529 0.640 1.00 0.00 C ATOM 401 CG HIS A 523 -5.913 -1.418 0.983 1.00 0.00 C ATOM 402 ND1 HIS A 523 -6.920 -1.722 0.091 1.00 0.00 N ATOM 403 CD2 HIS A 523 -6.218 -2.072 2.128 1.00 0.00 C ATOM 404 CE1 HIS A 523 -7.794 -2.523 0.673 1.00 0.00 C ATOM 405 NE2 HIS A 523 -7.391 -2.751 1.910 1.00 0.00 N ATOM 0 H HIS A 523 -2.989 1.147 1.299 1.00 0.00 H new ATOM 0 HA HIS A 523 -5.607 1.352 0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 523 -4.497 -0.674 -0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 523 -3.891 -0.829 1.229 1.00 0.00 H new ATOM 0 HD1 HIS A 523 -6.980 -1.381 -0.869 1.00 0.00 H new ATOM 0 HD2 HIS A 523 -5.645 -2.062 3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 523 -8.686 -2.923 0.215 1.00 0.00 H new ATOM 413 N ARG A 524 -5.175 1.272 3.285 1.00 0.00 N ATOM 414 CA ARG A 524 -5.844 1.443 4.568 1.00 0.00 C ATOM 415 C ARG A 524 -6.628 2.752 4.601 1.00 0.00 C ATOM 416 O ARG A 524 -7.475 2.958 5.472 1.00 0.00 O ATOM 417 CB ARG A 524 -4.823 1.419 5.707 1.00 0.00 C ATOM 418 CG ARG A 524 -4.487 0.019 6.194 1.00 0.00 C ATOM 419 CD ARG A 524 -3.084 -0.046 6.777 1.00 0.00 C ATOM 420 NE ARG A 524 -2.991 0.649 8.058 1.00 0.00 N ATOM 421 CZ ARG A 524 -3.408 0.132 9.208 1.00 0.00 C ATOM 422 NH1 ARG A 524 -3.944 -1.081 9.237 1.00 0.00 N ATOM 423 NH2 ARG A 524 -3.290 0.827 10.332 1.00 0.00 N ATOM 0 H ARG A 524 -4.156 1.273 3.337 1.00 0.00 H new ATOM 0 HA ARG A 524 -6.543 0.617 4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 524 -3.908 1.908 5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 524 -5.210 2.002 6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 524 -5.211 -0.288 6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 524 -4.571 -0.685 5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 524 -2.794 -1.088 6.908 1.00 0.00 H new ATOM 0 HD3 ARG A 524 -2.378 0.395 6.073 1.00 0.00 H new ATOM 0 HE ARG A 524 -2.583 1.584 8.070 1.00 0.00 H new ATOM 0 HH11 ARG A 524 -4.036 -1.618 8.375 1.00 0.00 H new ATOM 0 HH12 ARG A 524 -4.264 -1.476 10.121 1.00 0.00 H new ATOM 0 HH21 ARG A 524 -2.878 1.760 10.314 1.00 0.00 H new ATOM 0 HH22 ARG A 524 -3.611 0.428 11.214 1.00 0.00 H new ATOM 437 N ARG A 525 -6.341 3.633 3.649 1.00 0.00 N ATOM 438 CA ARG A 525 -7.017 4.922 3.570 1.00 0.00 C ATOM 439 C ARG A 525 -8.531 4.739 3.522 1.00 0.00 C ATOM 440 O ARG A 525 -9.286 5.621 3.932 1.00 0.00 O ATOM 441 CB ARG A 525 -6.546 5.695 2.337 1.00 0.00 C ATOM 442 CG ARG A 525 -5.048 5.949 2.314 1.00 0.00 C ATOM 443 CD ARG A 525 -4.677 7.000 1.279 1.00 0.00 C ATOM 444 NE ARG A 525 -5.039 8.347 1.712 1.00 0.00 N ATOM 445 CZ ARG A 525 -5.053 9.400 0.904 1.00 0.00 C ATOM 446 NH1 ARG A 525 -4.727 9.264 -0.374 1.00 0.00 N ATOM 447 NH2 ARG A 525 -5.393 10.594 1.373 1.00 0.00 N ATOM 0 H ARG A 525 -5.644 3.477 2.921 1.00 0.00 H new ATOM 0 HA ARG A 525 -6.765 5.492 4.465 1.00 0.00 H new ATOM 0 HB2 ARG A 525 -6.826 5.140 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 525 -7.069 6.651 2.296 1.00 0.00 H new ATOM 0 HG2 ARG A 525 -4.718 6.276 3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 525 -4.523 5.019 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 525 -3.605 6.957 1.087 1.00 0.00 H new ATOM 0 HD3 ARG A 525 -5.179 6.775 0.338 1.00 0.00 H new ATOM 0 HE ARG A 525 -5.295 8.486 2.689 1.00 0.00 H new ATOM 0 HH11 ARG A 525 -4.465 8.348 -0.739 1.00 0.00 H new ATOM 0 HH12 ARG A 525 -4.739 10.075 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 525 -5.644 10.703 2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 525 -5.403 11.402 0.751 1.00 0.00 H new ATOM 461 N ILE A 526 -8.967 3.589 3.017 1.00 0.00 N ATOM 462 CA ILE A 526 -10.390 3.291 2.916 1.00 0.00 C ATOM 463 C ILE A 526 -10.992 3.009 4.288 1.00 0.00 C ATOM 464 O ILE A 526 -12.178 3.248 4.519 1.00 0.00 O ATOM 465 CB ILE A 526 -10.648 2.083 1.996 1.00 0.00 C ATOM 466 CG1 ILE A 526 -10.217 0.787 2.687 1.00 0.00 C ATOM 467 CG2 ILE A 526 -9.912 2.256 0.676 1.00 0.00 C ATOM 468 CD1 ILE A 526 -10.356 -0.439 1.813 1.00 0.00 C ATOM 0 H ILE A 526 -8.355 2.849 2.672 1.00 0.00 H new ATOM 0 HA ILE A 526 -10.867 4.172 2.487 1.00 0.00 H new ATOM 0 HB ILE A 526 -11.716 2.024 1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 526 -9.178 0.882 3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 526 -10.814 0.650 3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 526 -10.104 1.394 0.037 1.00 0.00 H new ATOM 0 HG22 ILE A 526 -10.262 3.161 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 526 -8.841 2.337 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 526 -10.033 -1.320 2.368 1.00 0.00 H new ATOM 0 HD12 ILE A 526 -11.398 -0.559 1.517 1.00 0.00 H new ATOM 0 HD13 ILE A 526 -9.737 -0.323 0.923 1.00 0.00 H new ATOM 480 N HIS A 527 -10.166 2.501 5.197 1.00 0.00 N ATOM 481 CA HIS A 527 -10.617 2.189 6.549 1.00 0.00 C ATOM 482 C HIS A 527 -10.388 3.372 7.485 1.00 0.00 C ATOM 483 O HIS A 527 -11.257 3.723 8.284 1.00 0.00 O ATOM 484 CB HIS A 527 -9.887 0.955 7.080 1.00 0.00 C ATOM 485 CG HIS A 527 -9.894 -0.201 6.127 1.00 0.00 C ATOM 486 ND1 HIS A 527 -11.049 -0.833 5.719 1.00 0.00 N ATOM 487 CD2 HIS A 527 -8.877 -0.838 5.501 1.00 0.00 C ATOM 488 CE1 HIS A 527 -10.743 -1.809 4.884 1.00 0.00 C ATOM 489 NE2 HIS A 527 -9.431 -1.834 4.734 1.00 0.00 N ATOM 0 H HIS A 527 -9.182 2.297 5.023 1.00 0.00 H new ATOM 0 HA HIS A 527 -11.686 1.981 6.510 1.00 0.00 H new ATOM 0 HB2 HIS A 527 -8.855 1.223 7.306 1.00 0.00 H new ATOM 0 HB3 HIS A 527 -10.349 0.645 8.018 1.00 0.00 H new ATOM 0 HD1 HIS A 527 -11.993 -0.585 6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 527 -7.826 -0.606 5.588 1.00 0.00 H new ATOM 0 HE1 HIS A 527 -11.446 -2.474 4.405 1.00 0.00 H new ATOM 497 N THR A 528 -9.211 3.983 7.382 1.00 0.00 N ATOM 498 CA THR A 528 -8.867 5.124 8.220 1.00 0.00 C ATOM 499 C THR A 528 -9.842 6.276 8.007 1.00 0.00 C ATOM 500 O THR A 528 -9.794 6.964 6.988 1.00 0.00 O ATOM 501 CB THR A 528 -7.436 5.619 7.935 1.00 0.00 C ATOM 502 OG1 THR A 528 -7.355 6.146 6.606 1.00 0.00 O ATOM 503 CG2 THR A 528 -6.430 4.490 8.101 1.00 0.00 C ATOM 0 H THR A 528 -8.481 3.706 6.726 1.00 0.00 H new ATOM 0 HA THR A 528 -8.928 4.786 9.255 1.00 0.00 H new ATOM 0 HB THR A 528 -7.198 6.405 8.652 1.00 0.00 H new ATOM 0 HG1 THR A 528 -8.108 6.753 6.448 1.00 0.00 H new ATOM 0 HG21 THR A 528 -5.427 4.863 7.895 1.00 0.00 H new ATOM 0 HG22 THR A 528 -6.473 4.111 9.122 1.00 0.00 H new ATOM 0 HG23 THR A 528 -6.668 3.685 7.405 1.00 0.00 H new ATOM 511 N GLY A 529 -10.728 6.482 8.977 1.00 0.00 N ATOM 512 CA GLY A 529 -11.703 7.553 8.877 1.00 0.00 C ATOM 513 C GLY A 529 -13.103 7.098 9.236 1.00 0.00 C ATOM 514 O GLY A 529 -14.054 7.355 8.498 1.00 0.00 O ATOM 0 H GLY A 529 -10.788 5.926 9.830 1.00 0.00 H new ATOM 0 HA2 GLY A 529 -11.410 8.370 9.536 1.00 0.00 H new ATOM 0 HA3 GLY A 529 -11.702 7.947 7.861 1.00 0.00 H new ATOM 518 N GLU A 530 -13.230 6.420 10.372 1.00 0.00 N ATOM 519 CA GLU A 530 -14.525 5.926 10.826 1.00 0.00 C ATOM 520 C GLU A 530 -14.905 6.547 12.167 1.00 0.00 C ATOM 521 O GLU A 530 -14.044 6.825 13.002 1.00 0.00 O ATOM 522 CB GLU A 530 -14.501 4.401 10.946 1.00 0.00 C ATOM 523 CG GLU A 530 -15.873 3.759 10.826 1.00 0.00 C ATOM 524 CD GLU A 530 -16.473 3.919 9.443 1.00 0.00 C ATOM 525 OE1 GLU A 530 -17.097 4.970 9.186 1.00 0.00 O ATOM 526 OE2 GLU A 530 -16.320 2.995 8.619 1.00 0.00 O ATOM 0 H GLU A 530 -12.453 6.200 10.995 1.00 0.00 H new ATOM 0 HA GLU A 530 -15.273 6.213 10.087 1.00 0.00 H new ATOM 0 HB2 GLU A 530 -13.850 3.994 10.172 1.00 0.00 H new ATOM 0 HB3 GLU A 530 -14.064 4.127 11.906 1.00 0.00 H new ATOM 0 HG2 GLU A 530 -15.796 2.698 11.064 1.00 0.00 H new ATOM 0 HG3 GLU A 530 -16.543 4.203 11.562 1.00 0.00 H new ATOM 533 N LYS A 531 -16.201 6.764 12.366 1.00 0.00 N ATOM 534 CA LYS A 531 -16.697 7.352 13.604 1.00 0.00 C ATOM 535 C LYS A 531 -18.145 6.944 13.858 1.00 0.00 C ATOM 536 O LYS A 531 -18.881 6.576 12.942 1.00 0.00 O ATOM 537 CB LYS A 531 -16.588 8.878 13.549 1.00 0.00 C ATOM 538 CG LYS A 531 -16.994 9.468 12.209 1.00 0.00 C ATOM 539 CD LYS A 531 -17.464 10.906 12.353 1.00 0.00 C ATOM 540 CE LYS A 531 -17.702 11.553 10.998 1.00 0.00 C ATOM 541 NZ LYS A 531 -18.221 12.942 11.129 1.00 0.00 N ATOM 0 H LYS A 531 -16.927 6.541 11.685 1.00 0.00 H new ATOM 0 HA LYS A 531 -16.083 6.980 14.424 1.00 0.00 H new ATOM 0 HB2 LYS A 531 -17.215 9.307 14.331 1.00 0.00 H new ATOM 0 HB3 LYS A 531 -15.561 9.169 13.769 1.00 0.00 H new ATOM 0 HG2 LYS A 531 -16.149 9.427 11.521 1.00 0.00 H new ATOM 0 HG3 LYS A 531 -17.790 8.866 11.771 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -18.384 10.932 12.937 1.00 0.00 H new ATOM 0 HD3 LYS A 531 -16.720 11.480 12.905 1.00 0.00 H new ATOM 0 HE2 LYS A 531 -16.770 11.566 10.433 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -18.412 10.953 10.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -18.370 13.348 10.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -19.123 12.928 11.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -17.533 13.522 11.650 1.00 0.00 H new ATOM 555 N PRO A 532 -18.566 7.011 15.130 1.00 0.00 N ATOM 556 CA PRO A 532 -19.930 6.655 15.532 1.00 0.00 C ATOM 557 C PRO A 532 -20.963 7.660 15.035 1.00 0.00 C ATOM 558 O PRO A 532 -20.790 8.869 15.189 1.00 0.00 O ATOM 559 CB PRO A 532 -19.863 6.669 17.061 1.00 0.00 C ATOM 560 CG PRO A 532 -18.744 7.598 17.383 1.00 0.00 C ATOM 561 CD PRO A 532 -17.743 7.441 16.272 1.00 0.00 C ATOM 0 HA PRO A 532 -20.242 5.698 15.113 1.00 0.00 H new ATOM 0 HB2 PRO A 532 -20.801 7.014 17.495 1.00 0.00 H new ATOM 0 HB3 PRO A 532 -19.676 5.671 17.458 1.00 0.00 H new ATOM 0 HG2 PRO A 532 -19.097 8.627 17.447 1.00 0.00 H new ATOM 0 HG3 PRO A 532 -18.299 7.353 18.347 1.00 0.00 H new ATOM 0 HD2 PRO A 532 -17.224 8.377 16.064 1.00 0.00 H new ATOM 0 HD3 PRO A 532 -16.981 6.702 16.519 1.00 0.00 H new ATOM 569 N SER A 533 -22.036 7.153 14.438 1.00 0.00 N ATOM 570 CA SER A 533 -23.095 8.007 13.914 1.00 0.00 C ATOM 571 C SER A 533 -24.347 7.913 14.781 1.00 0.00 C ATOM 572 O SER A 533 -24.620 6.878 15.388 1.00 0.00 O ATOM 573 CB SER A 533 -23.429 7.617 12.473 1.00 0.00 C ATOM 574 OG SER A 533 -23.893 6.280 12.401 1.00 0.00 O ATOM 0 H SER A 533 -22.195 6.154 14.305 1.00 0.00 H new ATOM 0 HA SER A 533 -22.738 9.037 13.930 1.00 0.00 H new ATOM 0 HB2 SER A 533 -24.189 8.291 12.077 1.00 0.00 H new ATOM 0 HB3 SER A 533 -22.544 7.732 11.847 1.00 0.00 H new ATOM 0 HG SER A 533 -24.101 6.056 11.470 1.00 0.00 H new ATOM 580 N GLY A 534 -25.107 9.003 14.834 1.00 0.00 N ATOM 581 CA GLY A 534 -26.321 9.024 15.629 1.00 0.00 C ATOM 582 C GLY A 534 -27.361 8.043 15.124 1.00 0.00 C ATOM 583 O GLY A 534 -27.196 7.414 14.079 1.00 0.00 O ATOM 0 H GLY A 534 -24.903 9.872 14.340 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -26.077 8.789 16.665 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -26.740 10.030 15.620 1.00 0.00 H new ATOM 587 N PRO A 535 -28.460 7.901 15.879 1.00 0.00 N ATOM 588 CA PRO A 535 -29.552 6.990 15.522 1.00 0.00 C ATOM 589 C PRO A 535 -30.332 7.469 14.302 1.00 0.00 C ATOM 590 O PRO A 535 -31.260 8.268 14.422 1.00 0.00 O ATOM 591 CB PRO A 535 -30.445 7.003 16.766 1.00 0.00 C ATOM 592 CG PRO A 535 -30.169 8.314 17.417 1.00 0.00 C ATOM 593 CD PRO A 535 -28.723 8.619 17.137 1.00 0.00 C ATOM 0 HA PRO A 535 -29.185 5.999 15.253 1.00 0.00 H new ATOM 0 HB2 PRO A 535 -31.497 6.908 16.499 1.00 0.00 H new ATOM 0 HB3 PRO A 535 -30.209 6.173 17.432 1.00 0.00 H new ATOM 0 HG2 PRO A 535 -30.817 9.093 17.016 1.00 0.00 H new ATOM 0 HG3 PRO A 535 -30.357 8.264 18.490 1.00 0.00 H new ATOM 0 HD2 PRO A 535 -28.551 9.690 17.032 1.00 0.00 H new ATOM 0 HD3 PRO A 535 -28.076 8.270 17.942 1.00 0.00 H new ATOM 601 N SER A 536 -29.949 6.975 13.130 1.00 0.00 N ATOM 602 CA SER A 536 -30.610 7.355 11.887 1.00 0.00 C ATOM 603 C SER A 536 -30.910 6.127 11.033 1.00 0.00 C ATOM 604 O SER A 536 -29.998 5.458 10.546 1.00 0.00 O ATOM 605 CB SER A 536 -29.739 8.337 11.101 1.00 0.00 C ATOM 606 OG SER A 536 -30.295 8.603 9.825 1.00 0.00 O ATOM 0 H SER A 536 -29.184 6.310 13.015 1.00 0.00 H new ATOM 0 HA SER A 536 -31.553 7.839 12.140 1.00 0.00 H new ATOM 0 HB2 SER A 536 -29.640 9.268 11.659 1.00 0.00 H new ATOM 0 HB3 SER A 536 -28.736 7.927 10.986 1.00 0.00 H new ATOM 0 HG SER A 536 -29.721 9.234 9.343 1.00 0.00 H new ATOM 612 N SER A 537 -32.194 5.836 10.856 1.00 0.00 N ATOM 613 CA SER A 537 -32.616 4.686 10.065 1.00 0.00 C ATOM 614 C SER A 537 -31.986 3.402 10.594 1.00 0.00 C ATOM 615 O SER A 537 -31.393 2.631 9.840 1.00 0.00 O ATOM 616 CB SER A 537 -32.238 4.885 8.596 1.00 0.00 C ATOM 617 OG SER A 537 -33.010 4.049 7.752 1.00 0.00 O ATOM 0 H SER A 537 -32.961 6.381 11.250 1.00 0.00 H new ATOM 0 HA SER A 537 -33.699 4.598 10.146 1.00 0.00 H new ATOM 0 HB2 SER A 537 -32.389 5.928 8.317 1.00 0.00 H new ATOM 0 HB3 SER A 537 -31.179 4.668 8.457 1.00 0.00 H new ATOM 0 HG SER A 537 -32.750 4.197 6.819 1.00 0.00 H new ATOM 623 N GLY A 538 -32.120 3.178 11.898 1.00 0.00 N ATOM 624 CA GLY A 538 -31.559 1.987 12.508 1.00 0.00 C ATOM 625 C GLY A 538 -32.626 1.018 12.977 1.00 0.00 C ATOM 626 O GLY A 538 -32.343 0.185 13.837 1.00 0.00 O ATOM 0 H GLY A 538 -32.607 3.800 12.543 1.00 0.00 H new ATOM 0 HA2 GLY A 538 -30.909 1.487 11.790 1.00 0.00 H new ATOM 0 HA3 GLY A 538 -30.937 2.275 13.355 1.00 0.00 H new TER 630 GLY A 538 HETATM 631 ZN ZN A 201 -8.084 -3.173 3.846 1.00 0.00 ZN