USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 406 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 20 HIS HD1 : A 20 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 45 HIS HD1 : A 45 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HD1 : A 48 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 53 THR OG1 : rot 180:sc= -0.438 USER MOD Set 1.2: A 54 SER OG : rot 61:sc= 0.00314 USER MOD Single : A 1 GLY N :NH3+ 130:sc= 0.0199 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.086 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0912 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -3.82! C(o=-3.8!,f=-4.3!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -10.5! C(o=-10!,f=-12!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.83! C(o=-1.8!,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ -114:sc= 0.911 (180deg=-0.512) USER MOD Single : A 42 SER OG : rot 77:sc= 1.18 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 49 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 28:sc= 0.928 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.454 -20.707 -15.278 1.00 0.00 N ATOM 2 CA GLY A 1 9.678 -20.424 -14.552 1.00 0.00 C ATOM 3 C GLY A 1 9.490 -19.357 -13.492 1.00 0.00 C ATOM 4 O GLY A 1 8.652 -18.468 -13.639 1.00 0.00 O ATOM 0 H1 GLY A 1 8.641 -20.674 -16.300 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.108 -21.653 -15.020 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.734 -19.997 -15.035 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.038 -21.339 -14.082 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.447 -20.103 -15.254 1.00 0.00 H new ATOM 8 N SER A 2 10.271 -19.446 -12.420 1.00 0.00 N ATOM 9 CA SER A 2 10.183 -18.483 -11.328 1.00 0.00 C ATOM 10 C SER A 2 11.131 -17.311 -11.560 1.00 0.00 C ATOM 11 O SER A 2 11.950 -17.332 -12.479 1.00 0.00 O ATOM 12 CB SER A 2 10.508 -19.161 -9.996 1.00 0.00 C ATOM 13 OG SER A 2 11.861 -19.577 -9.952 1.00 0.00 O ATOM 0 H SER A 2 10.972 -20.175 -12.284 1.00 0.00 H new ATOM 0 HA SER A 2 9.163 -18.101 -11.294 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.310 -18.471 -9.176 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.855 -20.022 -9.854 1.00 0.00 H new ATOM 0 HG SER A 2 12.044 -20.006 -9.090 1.00 0.00 H new ATOM 19 N SER A 3 11.012 -16.287 -10.720 1.00 0.00 N ATOM 20 CA SER A 3 11.855 -15.103 -10.834 1.00 0.00 C ATOM 21 C SER A 3 12.443 -14.722 -9.479 1.00 0.00 C ATOM 22 O SER A 3 11.752 -14.744 -8.462 1.00 0.00 O ATOM 23 CB SER A 3 11.052 -13.932 -11.402 1.00 0.00 C ATOM 24 OG SER A 3 11.875 -12.795 -11.598 1.00 0.00 O ATOM 0 H SER A 3 10.340 -16.254 -9.953 1.00 0.00 H new ATOM 0 HA SER A 3 12.675 -15.335 -11.514 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.598 -14.224 -12.349 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.237 -13.682 -10.722 1.00 0.00 H new ATOM 0 HG SER A 3 11.338 -12.061 -11.963 1.00 0.00 H new ATOM 30 N GLY A 4 13.726 -14.371 -9.474 1.00 0.00 N ATOM 31 CA GLY A 4 14.386 -13.990 -8.240 1.00 0.00 C ATOM 32 C GLY A 4 15.493 -14.951 -7.854 1.00 0.00 C ATOM 33 O GLY A 4 15.496 -15.493 -6.749 1.00 0.00 O ATOM 0 H GLY A 4 14.319 -14.344 -10.303 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.800 -12.988 -8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.651 -13.946 -7.437 1.00 0.00 H new ATOM 37 N SER A 5 16.435 -15.164 -8.767 1.00 0.00 N ATOM 38 CA SER A 5 17.550 -16.071 -8.518 1.00 0.00 C ATOM 39 C SER A 5 18.525 -15.469 -7.511 1.00 0.00 C ATOM 40 O SER A 5 18.801 -16.061 -6.467 1.00 0.00 O ATOM 41 CB SER A 5 18.280 -16.386 -9.825 1.00 0.00 C ATOM 42 OG SER A 5 18.664 -15.198 -10.494 1.00 0.00 O ATOM 0 H SER A 5 16.449 -14.721 -9.686 1.00 0.00 H new ATOM 0 HA SER A 5 17.149 -16.995 -8.102 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.162 -16.991 -9.616 1.00 0.00 H new ATOM 0 HB3 SER A 5 17.634 -16.979 -10.472 1.00 0.00 H new ATOM 0 HG SER A 5 19.130 -15.427 -11.325 1.00 0.00 H new ATOM 48 N SER A 6 19.044 -14.288 -7.831 1.00 0.00 N ATOM 49 CA SER A 6 19.992 -13.607 -6.957 1.00 0.00 C ATOM 50 C SER A 6 19.280 -12.586 -6.075 1.00 0.00 C ATOM 51 O SER A 6 18.157 -12.174 -6.364 1.00 0.00 O ATOM 52 CB SER A 6 21.075 -12.914 -7.786 1.00 0.00 C ATOM 53 OG SER A 6 21.988 -12.219 -6.953 1.00 0.00 O ATOM 0 H SER A 6 18.824 -13.783 -8.689 1.00 0.00 H new ATOM 0 HA SER A 6 20.458 -14.354 -6.315 1.00 0.00 H new ATOM 0 HB2 SER A 6 21.611 -13.653 -8.381 1.00 0.00 H new ATOM 0 HB3 SER A 6 20.612 -12.217 -8.485 1.00 0.00 H new ATOM 0 HG SER A 6 22.671 -11.786 -7.506 1.00 0.00 H new ATOM 59 N GLY A 7 19.942 -12.181 -4.995 1.00 0.00 N ATOM 60 CA GLY A 7 19.359 -11.212 -4.086 1.00 0.00 C ATOM 61 C GLY A 7 18.359 -11.839 -3.134 1.00 0.00 C ATOM 62 O GLY A 7 17.683 -12.807 -3.482 1.00 0.00 O ATOM 0 H GLY A 7 20.872 -12.507 -4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 7 20.152 -10.734 -3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.866 -10.429 -4.662 1.00 0.00 H new ATOM 66 N SER A 8 18.266 -11.287 -1.929 1.00 0.00 N ATOM 67 CA SER A 8 17.346 -11.801 -0.921 1.00 0.00 C ATOM 68 C SER A 8 15.913 -11.373 -1.225 1.00 0.00 C ATOM 69 O SER A 8 15.658 -10.273 -1.716 1.00 0.00 O ATOM 70 CB SER A 8 17.753 -11.311 0.469 1.00 0.00 C ATOM 71 OG SER A 8 18.988 -11.879 0.870 1.00 0.00 O ATOM 0 H SER A 8 18.817 -10.483 -1.627 1.00 0.00 H new ATOM 0 HA SER A 8 17.394 -12.890 -0.942 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.833 -10.224 0.465 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.979 -11.571 1.191 1.00 0.00 H new ATOM 0 HG SER A 8 19.226 -11.548 1.761 1.00 0.00 H new ATOM 77 N PRO A 9 14.955 -12.263 -0.927 1.00 0.00 N ATOM 78 CA PRO A 9 13.532 -12.001 -1.159 1.00 0.00 C ATOM 79 C PRO A 9 12.976 -10.940 -0.215 1.00 0.00 C ATOM 80 O PRO A 9 11.915 -10.369 -0.465 1.00 0.00 O ATOM 81 CB PRO A 9 12.873 -13.356 -0.888 1.00 0.00 C ATOM 82 CG PRO A 9 13.807 -14.052 0.040 1.00 0.00 C ATOM 83 CD PRO A 9 15.187 -13.594 -0.341 1.00 0.00 C ATOM 0 HA PRO A 9 13.347 -11.614 -2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.887 -13.234 -0.440 1.00 0.00 H new ATOM 0 HB3 PRO A 9 12.736 -13.921 -1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.585 -13.801 1.077 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.715 -15.134 -0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 9 15.847 -13.542 0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 9 15.652 -14.272 -1.056 1.00 0.00 H new ATOM 91 N GLU A 10 13.701 -10.681 0.869 1.00 0.00 N ATOM 92 CA GLU A 10 13.279 -9.688 1.850 1.00 0.00 C ATOM 93 C GLU A 10 14.294 -8.553 1.947 1.00 0.00 C ATOM 94 O GLU A 10 15.398 -8.736 2.457 1.00 0.00 O ATOM 95 CB GLU A 10 13.094 -10.341 3.222 1.00 0.00 C ATOM 96 CG GLU A 10 11.695 -10.887 3.453 1.00 0.00 C ATOM 97 CD GLU A 10 10.622 -9.827 3.300 1.00 0.00 C ATOM 98 OE1 GLU A 10 10.178 -9.591 2.157 1.00 0.00 O ATOM 99 OE2 GLU A 10 10.227 -9.232 4.325 1.00 0.00 O ATOM 0 H GLU A 10 14.582 -11.145 1.090 1.00 0.00 H new ATOM 0 HA GLU A 10 12.326 -9.272 1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.814 -11.153 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.322 -9.609 3.997 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.504 -11.696 2.748 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.637 -11.315 4.454 1.00 0.00 H new ATOM 106 N GLY A 11 13.911 -7.380 1.452 1.00 0.00 N ATOM 107 CA GLY A 11 14.798 -6.233 1.491 1.00 0.00 C ATOM 108 C GLY A 11 14.078 -4.955 1.874 1.00 0.00 C ATOM 109 O GLY A 11 13.962 -4.632 3.056 1.00 0.00 O ATOM 0 H GLY A 11 13.002 -7.204 1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 11 15.600 -6.422 2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.264 -6.105 0.514 1.00 0.00 H new ATOM 113 N GLN A 12 13.594 -4.227 0.873 1.00 0.00 N ATOM 114 CA GLN A 12 12.884 -2.977 1.113 1.00 0.00 C ATOM 115 C GLN A 12 11.404 -3.233 1.377 1.00 0.00 C ATOM 116 O GLN A 12 10.659 -3.619 0.476 1.00 0.00 O ATOM 117 CB GLN A 12 13.045 -2.037 -0.084 1.00 0.00 C ATOM 118 CG GLN A 12 12.528 -2.620 -1.389 1.00 0.00 C ATOM 119 CD GLN A 12 11.074 -2.277 -1.646 1.00 0.00 C ATOM 120 OE1 GLN A 12 10.248 -3.160 -1.879 1.00 0.00 O ATOM 121 NE2 GLN A 12 10.752 -0.989 -1.604 1.00 0.00 N ATOM 0 H GLN A 12 13.681 -4.481 -0.111 1.00 0.00 H new ATOM 0 HA GLN A 12 13.316 -2.507 1.997 1.00 0.00 H new ATOM 0 HB2 GLN A 12 12.518 -1.106 0.122 1.00 0.00 H new ATOM 0 HB3 GLN A 12 14.100 -1.787 -0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 12 13.136 -2.249 -2.214 1.00 0.00 H new ATOM 0 HG3 GLN A 12 12.644 -3.704 -1.369 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.469 -0.290 -1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.788 -0.699 -1.768 1.00 0.00 H new ATOM 130 N LYS A 13 10.984 -3.017 2.619 1.00 0.00 N ATOM 131 CA LYS A 13 9.593 -3.224 3.003 1.00 0.00 C ATOM 132 C LYS A 13 8.938 -1.907 3.405 1.00 0.00 C ATOM 133 O LYS A 13 9.202 -1.374 4.483 1.00 0.00 O ATOM 134 CB LYS A 13 9.504 -4.224 4.159 1.00 0.00 C ATOM 135 CG LYS A 13 10.433 -3.899 5.316 1.00 0.00 C ATOM 136 CD LYS A 13 10.510 -5.048 6.308 1.00 0.00 C ATOM 137 CE LYS A 13 11.573 -6.059 5.908 1.00 0.00 C ATOM 138 NZ LYS A 13 12.929 -5.653 6.372 1.00 0.00 N ATOM 0 H LYS A 13 11.588 -2.698 3.377 1.00 0.00 H new ATOM 0 HA LYS A 13 9.061 -3.626 2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.478 -4.253 4.525 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.738 -5.221 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 13 11.430 -3.680 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.082 -3.001 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.733 -4.658 7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.541 -5.543 6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.323 -7.034 6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.579 -6.170 4.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 13.625 -6.368 6.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.179 -4.735 5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.931 -5.572 7.409 1.00 0.00 H new ATOM 152 N VAL A 14 8.081 -1.386 2.533 1.00 0.00 N ATOM 153 CA VAL A 14 7.386 -0.132 2.798 1.00 0.00 C ATOM 154 C VAL A 14 5.874 -0.319 2.740 1.00 0.00 C ATOM 155 O VAL A 14 5.287 -0.389 1.660 1.00 0.00 O ATOM 156 CB VAL A 14 7.796 0.961 1.793 1.00 0.00 C ATOM 157 CG1 VAL A 14 7.798 0.409 0.376 1.00 0.00 C ATOM 158 CG2 VAL A 14 6.869 2.162 1.905 1.00 0.00 C ATOM 0 H VAL A 14 7.851 -1.814 1.636 1.00 0.00 H new ATOM 0 HA VAL A 14 7.672 0.182 3.802 1.00 0.00 H new ATOM 0 HB VAL A 14 8.808 1.289 2.031 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.090 1.195 -0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.506 -0.417 0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.799 0.053 0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.173 2.924 1.188 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.845 1.853 1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.923 2.571 2.914 1.00 0.00 H new ATOM 168 N ASP A 15 5.248 -0.399 3.910 1.00 0.00 N ATOM 169 CA ASP A 15 3.803 -0.575 3.993 1.00 0.00 C ATOM 170 C ASP A 15 3.365 -1.830 3.243 1.00 0.00 C ATOM 171 O ASP A 15 2.422 -1.796 2.452 1.00 0.00 O ATOM 172 CB ASP A 15 3.084 0.650 3.426 1.00 0.00 C ATOM 173 CG ASP A 15 3.130 1.836 4.368 1.00 0.00 C ATOM 174 OD1 ASP A 15 4.066 1.903 5.193 1.00 0.00 O ATOM 175 OD2 ASP A 15 2.232 2.698 4.281 1.00 0.00 O ATOM 0 H ASP A 15 5.719 -0.345 4.813 1.00 0.00 H new ATOM 0 HA ASP A 15 3.536 -0.689 5.044 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.539 0.927 2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.045 0.394 3.219 1.00 0.00 H new ATOM 180 N HIS A 16 4.057 -2.936 3.497 1.00 0.00 N ATOM 181 CA HIS A 16 3.739 -4.202 2.846 1.00 0.00 C ATOM 182 C HIS A 16 2.594 -4.910 3.563 1.00 0.00 C ATOM 183 O HIS A 16 2.646 -5.129 4.773 1.00 0.00 O ATOM 184 CB HIS A 16 4.972 -5.106 2.813 1.00 0.00 C ATOM 185 CG HIS A 16 5.898 -4.816 1.672 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.724 -3.713 1.635 1.00 0.00 N ATOM 187 CD2 HIS A 16 6.126 -5.494 0.523 1.00 0.00 C ATOM 188 CE1 HIS A 16 7.420 -3.724 0.512 1.00 0.00 C ATOM 189 NE2 HIS A 16 7.075 -4.795 -0.181 1.00 0.00 N ATOM 0 H HIS A 16 4.841 -2.981 4.148 1.00 0.00 H new ATOM 0 HA HIS A 16 3.427 -3.988 1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.518 -4.996 3.750 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.649 -6.145 2.753 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.650 -6.414 0.217 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.147 -2.984 0.212 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.452 -5.059 -1.091 1.00 0.00 H new ATOM 198 N CYS A 17 1.559 -5.264 2.808 1.00 0.00 N ATOM 199 CA CYS A 17 0.400 -5.946 3.371 1.00 0.00 C ATOM 200 C CYS A 17 0.826 -7.171 4.175 1.00 0.00 C ATOM 201 O CYS A 17 1.653 -7.964 3.726 1.00 0.00 O ATOM 202 CB CYS A 17 -0.563 -6.363 2.257 1.00 0.00 C ATOM 203 SG CYS A 17 -2.187 -6.934 2.853 1.00 0.00 S ATOM 0 H CYS A 17 1.500 -5.090 1.805 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.108 -5.253 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.711 -5.518 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.102 -7.159 1.672 1.00 0.00 H new ATOM 208 N ALA A 18 0.255 -7.319 5.365 1.00 0.00 N ATOM 209 CA ALA A 18 0.573 -8.447 6.231 1.00 0.00 C ATOM 210 C ALA A 18 -0.302 -9.653 5.905 1.00 0.00 C ATOM 211 O ALA A 18 -0.200 -10.698 6.549 1.00 0.00 O ATOM 212 CB ALA A 18 0.410 -8.055 7.692 1.00 0.00 C ATOM 0 H ALA A 18 -0.431 -6.671 5.752 1.00 0.00 H new ATOM 0 HA ALA A 18 1.612 -8.726 6.055 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.651 -8.908 8.327 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.082 -7.229 7.924 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.620 -7.747 7.873 1.00 0.00 H new ATOM 218 N ARG A 19 -1.161 -9.501 4.902 1.00 0.00 N ATOM 219 CA ARG A 19 -2.055 -10.578 4.492 1.00 0.00 C ATOM 220 C ARG A 19 -1.630 -11.153 3.144 1.00 0.00 C ATOM 221 O ARG A 19 -1.770 -12.352 2.897 1.00 0.00 O ATOM 222 CB ARG A 19 -3.495 -10.070 4.411 1.00 0.00 C ATOM 223 CG ARG A 19 -4.454 -11.057 3.765 1.00 0.00 C ATOM 224 CD ARG A 19 -5.886 -10.549 3.803 1.00 0.00 C ATOM 225 NE ARG A 19 -6.830 -11.533 3.280 1.00 0.00 N ATOM 226 CZ ARG A 19 -8.125 -11.538 3.574 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.628 -10.616 4.384 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.921 -12.466 3.058 1.00 0.00 N ATOM 0 H ARG A 19 -1.257 -8.643 4.359 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.998 -11.369 5.239 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.847 -9.840 5.417 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.511 -9.138 3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.156 -11.232 2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.393 -12.015 4.280 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.155 -10.299 4.829 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.960 -9.630 3.221 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.475 -12.256 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.020 -9.901 4.783 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.623 -10.622 4.608 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.538 -13.177 2.435 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.915 -12.468 3.285 1.00 0.00 H new ATOM 242 N HIS A 20 -1.112 -10.291 2.275 1.00 0.00 N ATOM 243 CA HIS A 20 -0.667 -10.714 0.952 1.00 0.00 C ATOM 244 C HIS A 20 0.830 -10.476 0.781 1.00 0.00 C ATOM 245 O HIS A 20 1.520 -11.250 0.118 1.00 0.00 O ATOM 246 CB HIS A 20 -1.441 -9.965 -0.133 1.00 0.00 C ATOM 247 CG HIS A 20 -2.925 -10.152 -0.048 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.771 -9.214 0.504 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.712 -11.177 -0.449 1.00 0.00 C ATOM 250 CE1 HIS A 20 -5.015 -9.654 0.439 1.00 0.00 C ATOM 251 NE2 HIS A 20 -5.007 -10.844 -0.136 1.00 0.00 N ATOM 0 H HIS A 20 -0.990 -9.296 2.463 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.861 -11.782 0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.212 -8.902 -0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.096 -10.301 -1.111 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.383 -12.088 -0.927 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.890 -9.130 0.795 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.828 -11.421 -0.318 1.00 0.00 H new ATOM 259 N GLY A 21 1.327 -9.400 1.383 1.00 0.00 N ATOM 260 CA GLY A 21 2.739 -9.080 1.284 1.00 0.00 C ATOM 261 C GLY A 21 3.036 -8.112 0.156 1.00 0.00 C ATOM 262 O GLY A 21 4.190 -7.943 -0.236 1.00 0.00 O ATOM 0 H GLY A 21 0.777 -8.744 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.078 -8.650 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.307 -9.998 1.130 1.00 0.00 H new ATOM 266 N GLU A 22 1.992 -7.479 -0.369 1.00 0.00 N ATOM 267 CA GLU A 22 2.148 -6.526 -1.462 1.00 0.00 C ATOM 268 C GLU A 22 2.294 -5.104 -0.927 1.00 0.00 C ATOM 269 O GLU A 22 1.699 -4.747 0.090 1.00 0.00 O ATOM 270 CB GLU A 22 0.952 -6.605 -2.412 1.00 0.00 C ATOM 271 CG GLU A 22 1.106 -7.656 -3.499 1.00 0.00 C ATOM 272 CD GLU A 22 2.515 -7.716 -4.056 1.00 0.00 C ATOM 273 OE1 GLU A 22 3.348 -8.450 -3.482 1.00 0.00 O ATOM 274 OE2 GLU A 22 2.786 -7.031 -5.064 1.00 0.00 O ATOM 0 H GLU A 22 1.030 -7.608 -0.056 1.00 0.00 H new ATOM 0 HA GLU A 22 3.054 -6.785 -2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.053 -6.821 -1.834 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.804 -5.631 -2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.837 -8.632 -3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.408 -7.441 -4.308 1.00 0.00 H new ATOM 281 N LYS A 23 3.089 -4.296 -1.620 1.00 0.00 N ATOM 282 CA LYS A 23 3.314 -2.913 -1.217 1.00 0.00 C ATOM 283 C LYS A 23 2.026 -2.101 -1.317 1.00 0.00 C ATOM 284 O LYS A 23 1.440 -1.977 -2.393 1.00 0.00 O ATOM 285 CB LYS A 23 4.399 -2.276 -2.088 1.00 0.00 C ATOM 286 CG LYS A 23 5.755 -2.950 -1.960 1.00 0.00 C ATOM 287 CD LYS A 23 6.575 -2.799 -3.231 1.00 0.00 C ATOM 288 CE LYS A 23 7.043 -1.365 -3.425 1.00 0.00 C ATOM 289 NZ LYS A 23 7.545 -1.128 -4.807 1.00 0.00 N ATOM 0 H LYS A 23 3.589 -4.575 -2.464 1.00 0.00 H new ATOM 0 HA LYS A 23 3.644 -2.913 -0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.083 -2.310 -3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.498 -1.224 -1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.300 -2.517 -1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.617 -4.008 -1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.439 -3.462 -3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.978 -3.107 -4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.219 -0.683 -3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.833 -1.141 -2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.855 -0.139 -4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.347 -1.761 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.784 -1.318 -5.490 1.00 0.00 H new ATOM 303 N LEU A 24 1.592 -1.549 -0.189 1.00 0.00 N ATOM 304 CA LEU A 24 0.374 -0.747 -0.150 1.00 0.00 C ATOM 305 C LEU A 24 0.619 0.643 -0.728 1.00 0.00 C ATOM 306 O LEU A 24 1.190 1.511 -0.067 1.00 0.00 O ATOM 307 CB LEU A 24 -0.137 -0.631 1.287 1.00 0.00 C ATOM 308 CG LEU A 24 -0.289 -1.946 2.054 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.184 -1.705 3.551 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.612 -2.614 1.710 1.00 0.00 C ATOM 0 H LEU A 24 2.065 -1.642 0.710 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.380 -1.246 -0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.544 0.014 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.105 -0.131 1.268 1.00 0.00 H new ATOM 0 HG LEU A 24 0.520 -2.614 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.294 -2.651 4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.789 -1.271 3.782 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.971 -1.019 3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.703 -3.548 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.435 -1.951 1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.647 -2.822 0.641 1.00 0.00 H new ATOM 322 N LEU A 25 0.180 0.849 -1.965 1.00 0.00 N ATOM 323 CA LEU A 25 0.349 2.135 -2.632 1.00 0.00 C ATOM 324 C LEU A 25 -1.003 2.756 -2.968 1.00 0.00 C ATOM 325 O LEU A 25 -1.075 3.868 -3.495 1.00 0.00 O ATOM 326 CB LEU A 25 1.176 1.966 -3.908 1.00 0.00 C ATOM 327 CG LEU A 25 2.551 1.319 -3.736 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.174 1.021 -5.090 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.463 2.217 -2.913 1.00 0.00 C ATOM 0 H LEU A 25 -0.295 0.142 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 25 0.876 2.803 -1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.600 1.367 -4.613 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.313 2.948 -4.361 1.00 0.00 H new ATOM 0 HG LEU A 25 2.424 0.377 -3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.152 0.561 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.530 0.339 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.288 1.949 -5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.437 1.741 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.583 3.175 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.023 2.379 -1.929 1.00 0.00 H new ATOM 341 N LEU A 26 -2.074 2.033 -2.658 1.00 0.00 N ATOM 342 CA LEU A 26 -3.425 2.513 -2.925 1.00 0.00 C ATOM 343 C LEU A 26 -4.138 2.882 -1.628 1.00 0.00 C ATOM 344 O LEU A 26 -4.025 2.179 -0.624 1.00 0.00 O ATOM 345 CB LEU A 26 -4.227 1.449 -3.676 1.00 0.00 C ATOM 346 CG LEU A 26 -3.782 1.161 -5.110 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.298 -0.195 -5.567 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.261 2.259 -6.048 1.00 0.00 C ATOM 0 H LEU A 26 -2.033 1.112 -2.221 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.350 3.407 -3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.180 0.519 -3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.272 1.758 -3.696 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.692 1.140 -5.134 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.971 -0.383 -6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.906 -0.973 -4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.387 -0.202 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.935 2.037 -7.064 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.349 2.313 -6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.842 3.215 -5.733 1.00 0.00 H new ATOM 360 N PHE A 27 -4.873 3.989 -1.657 1.00 0.00 N ATOM 361 CA PHE A 27 -5.605 4.451 -0.483 1.00 0.00 C ATOM 362 C PHE A 27 -7.110 4.301 -0.688 1.00 0.00 C ATOM 363 O PHE A 27 -7.701 4.964 -1.541 1.00 0.00 O ATOM 364 CB PHE A 27 -5.262 5.912 -0.184 1.00 0.00 C ATOM 365 CG PHE A 27 -5.786 6.392 1.139 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.096 6.825 1.265 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.968 6.410 2.257 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.582 7.267 2.481 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.448 6.851 3.476 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.756 7.281 3.588 1.00 0.00 C ATOM 0 H PHE A 27 -4.978 4.582 -2.480 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.308 3.835 0.366 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.179 6.034 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.667 6.541 -0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.746 6.817 0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.944 6.076 2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.606 7.601 2.565 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.801 6.859 4.340 1.00 0.00 H new ATOM 0 HZ PHE A 27 -7.132 7.627 4.539 1.00 0.00 H new ATOM 380 N CYS A 28 -7.724 3.425 0.100 1.00 0.00 N ATOM 381 CA CYS A 28 -9.159 3.186 0.006 1.00 0.00 C ATOM 382 C CYS A 28 -9.944 4.344 0.615 1.00 0.00 C ATOM 383 O CYS A 28 -9.619 4.824 1.701 1.00 0.00 O ATOM 384 CB CYS A 28 -9.527 1.879 0.712 1.00 0.00 C ATOM 385 SG CYS A 28 -11.119 1.171 0.182 1.00 0.00 S ATOM 0 H CYS A 28 -7.250 2.869 0.811 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.421 3.107 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.739 1.148 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.560 2.056 1.787 1.00 0.00 H new ATOM 390 N GLN A 29 -10.979 4.787 -0.092 1.00 0.00 N ATOM 391 CA GLN A 29 -11.810 5.888 0.379 1.00 0.00 C ATOM 392 C GLN A 29 -12.957 5.375 1.243 1.00 0.00 C ATOM 393 O GLN A 29 -13.416 6.062 2.154 1.00 0.00 O ATOM 394 CB GLN A 29 -12.364 6.680 -0.807 1.00 0.00 C ATOM 395 CG GLN A 29 -13.177 5.836 -1.775 1.00 0.00 C ATOM 396 CD GLN A 29 -14.352 6.592 -2.363 1.00 0.00 C ATOM 397 OE1 GLN A 29 -15.510 6.254 -2.113 1.00 0.00 O ATOM 398 NE2 GLN A 29 -14.061 7.622 -3.149 1.00 0.00 N ATOM 0 H GLN A 29 -11.262 4.400 -0.993 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.188 6.545 0.987 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.988 7.491 -0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.535 7.139 -1.346 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.531 5.492 -2.582 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.543 4.948 -1.259 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.087 7.867 -3.329 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.811 8.168 -3.573 1.00 0.00 H new ATOM 407 N GLU A 30 -13.415 4.162 0.949 1.00 0.00 N ATOM 408 CA GLU A 30 -14.510 3.557 1.699 1.00 0.00 C ATOM 409 C GLU A 30 -14.082 3.246 3.130 1.00 0.00 C ATOM 410 O GLU A 30 -14.854 3.424 4.073 1.00 0.00 O ATOM 411 CB GLU A 30 -14.986 2.278 1.007 1.00 0.00 C ATOM 412 CG GLU A 30 -15.927 2.530 -0.158 1.00 0.00 C ATOM 413 CD GLU A 30 -17.312 2.954 0.291 1.00 0.00 C ATOM 414 OE1 GLU A 30 -18.124 2.067 0.629 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.584 4.173 0.306 1.00 0.00 O ATOM 0 H GLU A 30 -13.045 3.579 0.198 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.333 4.271 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.118 1.724 0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.488 1.645 1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.505 3.303 -0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.006 1.624 -0.759 1.00 0.00 H new ATOM 422 N ASP A 31 -12.848 2.778 3.284 1.00 0.00 N ATOM 423 CA ASP A 31 -12.317 2.442 4.600 1.00 0.00 C ATOM 424 C ASP A 31 -11.355 3.520 5.089 1.00 0.00 C ATOM 425 O ASP A 31 -11.302 3.825 6.280 1.00 0.00 O ATOM 426 CB ASP A 31 -11.605 1.089 4.555 1.00 0.00 C ATOM 427 CG ASP A 31 -12.558 -0.057 4.273 1.00 0.00 C ATOM 428 OD1 ASP A 31 -12.840 -0.316 3.084 1.00 0.00 O ATOM 429 OD2 ASP A 31 -13.021 -0.695 5.242 1.00 0.00 O ATOM 0 H ASP A 31 -12.197 2.623 2.514 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.152 2.382 5.298 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.833 1.113 3.786 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.102 0.914 5.506 1.00 0.00 H new ATOM 434 N GLY A 32 -10.595 4.094 4.161 1.00 0.00 N ATOM 435 CA GLY A 32 -9.644 5.130 4.517 1.00 0.00 C ATOM 436 C GLY A 32 -8.286 4.569 4.889 1.00 0.00 C ATOM 437 O GLY A 32 -7.512 5.212 5.599 1.00 0.00 O ATOM 0 H GLY A 32 -10.621 3.860 3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.532 5.819 3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.037 5.707 5.354 1.00 0.00 H new ATOM 441 N LYS A 33 -7.994 3.364 4.410 1.00 0.00 N ATOM 442 CA LYS A 33 -6.721 2.714 4.696 1.00 0.00 C ATOM 443 C LYS A 33 -5.988 2.363 3.405 1.00 0.00 C ATOM 444 O LYS A 33 -6.592 2.297 2.335 1.00 0.00 O ATOM 445 CB LYS A 33 -6.945 1.450 5.528 1.00 0.00 C ATOM 446 CG LYS A 33 -7.798 0.405 4.830 1.00 0.00 C ATOM 447 CD LYS A 33 -7.430 -1.001 5.271 1.00 0.00 C ATOM 448 CE LYS A 33 -6.348 -1.598 4.384 1.00 0.00 C ATOM 449 NZ LYS A 33 -4.983 -1.317 4.909 1.00 0.00 N ATOM 0 H LYS A 33 -8.623 2.818 3.821 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.106 3.411 5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.978 1.012 5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.420 1.725 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.850 0.591 5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.672 0.493 3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.084 -0.981 6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.316 -1.636 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.494 -2.676 4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.440 -1.193 3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.479 -0.693 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.057 -0.852 5.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.459 -2.210 5.010 1.00 0.00 H new ATOM 463 N VAL A 34 -4.683 2.136 3.514 1.00 0.00 N ATOM 464 CA VAL A 34 -3.868 1.788 2.356 1.00 0.00 C ATOM 465 C VAL A 34 -3.949 0.295 2.056 1.00 0.00 C ATOM 466 O VAL A 34 -3.419 -0.528 2.803 1.00 0.00 O ATOM 467 CB VAL A 34 -2.393 2.178 2.570 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.151 3.613 2.127 1.00 0.00 C ATOM 469 CG2 VAL A 34 -1.997 1.987 4.026 1.00 0.00 C ATOM 0 H VAL A 34 -4.167 2.187 4.393 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.265 2.348 1.509 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.770 1.524 1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.104 3.871 2.286 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.393 3.713 1.069 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.782 4.285 2.709 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.952 2.267 4.159 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.624 2.615 4.659 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.131 0.942 4.305 1.00 0.00 H new ATOM 479 N ILE A 35 -4.615 -0.046 0.958 1.00 0.00 N ATOM 480 CA ILE A 35 -4.763 -1.440 0.558 1.00 0.00 C ATOM 481 C ILE A 35 -3.822 -1.785 -0.591 1.00 0.00 C ATOM 482 O ILE A 35 -3.257 -0.899 -1.234 1.00 0.00 O ATOM 483 CB ILE A 35 -6.210 -1.752 0.132 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.479 -1.215 -1.275 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.195 -1.158 1.128 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.801 -1.668 -1.853 1.00 0.00 C ATOM 0 H ILE A 35 -5.060 0.623 0.330 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.509 -2.047 1.427 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.343 -2.834 0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.457 -0.126 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.674 -1.534 -1.937 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.213 -1.387 0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.016 -1.584 2.115 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.063 -0.077 1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.924 -1.249 -2.852 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.819 -2.756 -1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.614 -1.326 -1.213 1.00 0.00 H new ATOM 498 N CYS A 36 -3.659 -3.079 -0.847 1.00 0.00 N ATOM 499 CA CYS A 36 -2.788 -3.543 -1.919 1.00 0.00 C ATOM 500 C CYS A 36 -3.600 -4.186 -3.040 1.00 0.00 C ATOM 501 O CYS A 36 -4.813 -4.354 -2.923 1.00 0.00 O ATOM 502 CB CYS A 36 -1.765 -4.544 -1.377 1.00 0.00 C ATOM 503 SG CYS A 36 -2.476 -6.154 -0.910 1.00 0.00 S ATOM 0 H CYS A 36 -4.120 -3.825 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.261 -2.679 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.995 -4.704 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.274 -4.110 -0.506 1.00 0.00 H new ATOM 508 N TRP A 37 -2.921 -4.544 -4.124 1.00 0.00 N ATOM 509 CA TRP A 37 -3.579 -5.169 -5.266 1.00 0.00 C ATOM 510 C TRP A 37 -4.556 -6.247 -4.808 1.00 0.00 C ATOM 511 O TRP A 37 -5.762 -6.143 -5.036 1.00 0.00 O ATOM 512 CB TRP A 37 -2.540 -5.774 -6.211 1.00 0.00 C ATOM 513 CG TRP A 37 -1.207 -5.092 -6.143 1.00 0.00 C ATOM 514 CD1 TRP A 37 0.020 -5.692 -6.120 1.00 0.00 C ATOM 515 CD2 TRP A 37 -0.967 -3.682 -6.086 1.00 0.00 C ATOM 516 NE1 TRP A 37 1.008 -4.739 -6.053 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.428 -3.498 -6.032 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.796 -2.556 -6.078 1.00 0.00 C ATOM 519 CZ2 TRP A 37 1.010 -2.234 -5.969 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.216 -1.303 -6.015 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.175 -1.150 -5.962 1.00 0.00 C ATOM 0 H TRP A 37 -1.916 -4.412 -4.236 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.139 -4.399 -5.797 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.413 -6.830 -5.972 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.915 -5.722 -7.233 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.189 -6.758 -6.150 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.010 -4.925 -6.024 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.870 -2.663 -6.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.082 -2.114 -5.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.847 -0.426 -6.006 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.597 -0.157 -5.915 1.00 0.00 H new ATOM 532 N LEU A 38 -4.029 -7.281 -4.162 1.00 0.00 N ATOM 533 CA LEU A 38 -4.855 -8.379 -3.672 1.00 0.00 C ATOM 534 C LEU A 38 -6.087 -7.850 -2.943 1.00 0.00 C ATOM 535 O LEU A 38 -7.208 -8.290 -3.197 1.00 0.00 O ATOM 536 CB LEU A 38 -4.043 -9.277 -2.738 1.00 0.00 C ATOM 537 CG LEU A 38 -2.996 -10.169 -3.407 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.665 -11.182 -4.323 1.00 0.00 C ATOM 539 CD2 LEU A 38 -1.995 -9.326 -4.182 1.00 0.00 C ATOM 0 H LEU A 38 -3.033 -7.382 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.186 -8.963 -4.531 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.539 -8.645 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.735 -9.914 -2.187 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.459 -10.712 -2.630 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.905 -11.808 -4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.342 -11.807 -3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.228 -10.658 -5.095 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.257 -9.977 -4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.517 -8.756 -4.950 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.492 -8.640 -3.500 1.00 0.00 H new ATOM 551 N CYS A 39 -5.871 -6.901 -2.038 1.00 0.00 N ATOM 552 CA CYS A 39 -6.962 -6.310 -1.274 1.00 0.00 C ATOM 553 C CYS A 39 -7.979 -5.649 -2.200 1.00 0.00 C ATOM 554 O CYS A 39 -9.185 -5.845 -2.053 1.00 0.00 O ATOM 555 CB CYS A 39 -6.418 -5.282 -0.280 1.00 0.00 C ATOM 556 SG CYS A 39 -5.502 -6.010 1.116 1.00 0.00 S ATOM 0 H CYS A 39 -4.949 -6.525 -1.816 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.462 -7.108 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.762 -4.591 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.249 -4.695 0.111 1.00 0.00 H new ATOM 561 N GLU A 40 -7.483 -4.867 -3.154 1.00 0.00 N ATOM 562 CA GLU A 40 -8.349 -4.178 -4.103 1.00 0.00 C ATOM 563 C GLU A 40 -9.208 -5.173 -4.878 1.00 0.00 C ATOM 564 O GLU A 40 -10.394 -4.939 -5.107 1.00 0.00 O ATOM 565 CB GLU A 40 -7.514 -3.342 -5.075 1.00 0.00 C ATOM 566 CG GLU A 40 -8.322 -2.751 -6.218 1.00 0.00 C ATOM 567 CD GLU A 40 -7.448 -2.247 -7.350 1.00 0.00 C ATOM 568 OE1 GLU A 40 -6.260 -1.954 -7.097 1.00 0.00 O ATOM 569 OE2 GLU A 40 -7.950 -2.146 -8.489 1.00 0.00 O ATOM 0 H GLU A 40 -6.487 -4.695 -3.290 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.008 -3.517 -3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.033 -2.533 -4.525 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.719 -3.964 -5.487 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.008 -3.506 -6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.931 -1.930 -5.841 1.00 0.00 H new ATOM 576 N ARG A 41 -8.598 -6.284 -5.280 1.00 0.00 N ATOM 577 CA ARG A 41 -9.306 -7.314 -6.031 1.00 0.00 C ATOM 578 C ARG A 41 -9.866 -8.381 -5.095 1.00 0.00 C ATOM 579 O ARG A 41 -10.202 -9.484 -5.526 1.00 0.00 O ATOM 580 CB ARG A 41 -8.372 -7.959 -7.057 1.00 0.00 C ATOM 581 CG ARG A 41 -7.817 -6.979 -8.077 1.00 0.00 C ATOM 582 CD ARG A 41 -7.418 -7.681 -9.365 1.00 0.00 C ATOM 583 NE ARG A 41 -8.560 -8.315 -10.019 1.00 0.00 N ATOM 584 CZ ARG A 41 -8.447 -9.168 -11.031 1.00 0.00 C ATOM 585 NH1 ARG A 41 -7.250 -9.487 -11.503 1.00 0.00 N ATOM 586 NH2 ARG A 41 -9.533 -9.703 -11.573 1.00 0.00 N ATOM 0 H ARG A 41 -7.616 -6.493 -5.098 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.138 -6.841 -6.553 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.542 -8.433 -6.533 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -8.911 -8.749 -7.580 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.564 -6.216 -8.294 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.951 -6.467 -7.657 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.965 -6.960 -10.045 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.661 -8.434 -9.148 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.495 -8.090 -9.680 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.413 -9.077 -11.089 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.166 -10.142 -12.280 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -10.456 -9.459 -11.213 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.445 -10.358 -12.350 1.00 0.00 H new ATOM 600 N SER A 42 -9.963 -8.044 -3.813 1.00 0.00 N ATOM 601 CA SER A 42 -10.479 -8.975 -2.815 1.00 0.00 C ATOM 602 C SER A 42 -11.865 -8.549 -2.341 1.00 0.00 C ATOM 603 O SER A 42 -12.144 -7.360 -2.194 1.00 0.00 O ATOM 604 CB SER A 42 -9.523 -9.059 -1.624 1.00 0.00 C ATOM 605 OG SER A 42 -8.561 -10.082 -1.813 1.00 0.00 O ATOM 0 H SER A 42 -9.691 -7.134 -3.441 1.00 0.00 H new ATOM 0 HA SER A 42 -10.559 -9.959 -3.277 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.019 -8.102 -1.490 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.089 -9.252 -0.712 1.00 0.00 H new ATOM 0 HG SER A 42 -7.876 -9.775 -2.443 1.00 0.00 H new ATOM 611 N GLN A 43 -12.729 -9.531 -2.103 1.00 0.00 N ATOM 612 CA GLN A 43 -14.086 -9.259 -1.646 1.00 0.00 C ATOM 613 C GLN A 43 -14.081 -8.283 -0.474 1.00 0.00 C ATOM 614 O GLN A 43 -15.064 -7.585 -0.231 1.00 0.00 O ATOM 615 CB GLN A 43 -14.780 -10.560 -1.239 1.00 0.00 C ATOM 616 CG GLN A 43 -16.121 -10.346 -0.554 1.00 0.00 C ATOM 617 CD GLN A 43 -16.805 -11.649 -0.190 1.00 0.00 C ATOM 618 OE1 GLN A 43 -16.339 -12.730 -0.553 1.00 0.00 O ATOM 619 NE2 GLN A 43 -17.916 -11.553 0.531 1.00 0.00 N ATOM 0 H GLN A 43 -12.513 -10.521 -2.219 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.636 -8.805 -2.470 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.929 -11.176 -2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -14.125 -11.118 -0.570 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.973 -9.753 0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.772 -9.769 -1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -18.266 -10.636 0.810 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.420 -12.396 0.806 1.00 0.00 H new ATOM 628 N GLU A 44 -12.966 -8.242 0.250 1.00 0.00 N ATOM 629 CA GLU A 44 -12.835 -7.353 1.398 1.00 0.00 C ATOM 630 C GLU A 44 -12.959 -5.892 0.972 1.00 0.00 C ATOM 631 O GLU A 44 -13.711 -5.121 1.570 1.00 0.00 O ATOM 632 CB GLU A 44 -11.492 -7.579 2.095 1.00 0.00 C ATOM 633 CG GLU A 44 -11.254 -6.651 3.275 1.00 0.00 C ATOM 634 CD GLU A 44 -10.121 -7.121 4.168 1.00 0.00 C ATOM 635 OE1 GLU A 44 -8.961 -7.113 3.705 1.00 0.00 O ATOM 636 OE2 GLU A 44 -10.395 -7.495 5.327 1.00 0.00 O ATOM 0 H GLU A 44 -12.142 -8.813 0.062 1.00 0.00 H new ATOM 0 HA GLU A 44 -13.642 -7.580 2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.441 -8.612 2.440 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.689 -7.445 1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.029 -5.650 2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.168 -6.576 3.864 1.00 0.00 H new ATOM 643 N HIS A 45 -12.216 -5.519 -0.065 1.00 0.00 N ATOM 644 CA HIS A 45 -12.243 -4.152 -0.572 1.00 0.00 C ATOM 645 C HIS A 45 -12.757 -4.115 -2.008 1.00 0.00 C ATOM 646 O HIS A 45 -12.553 -3.135 -2.725 1.00 0.00 O ATOM 647 CB HIS A 45 -10.847 -3.533 -0.502 1.00 0.00 C ATOM 648 CG HIS A 45 -10.369 -3.288 0.897 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.774 -2.208 1.652 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.517 -3.993 1.677 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.191 -2.258 2.836 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.423 -3.332 2.877 1.00 0.00 N ATOM 0 H HIS A 45 -11.588 -6.144 -0.570 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.922 -3.572 0.053 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.141 -4.191 -1.008 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.850 -2.589 -1.047 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.006 -4.905 1.406 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.320 -1.543 3.635 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.853 -3.623 3.671 1.00 0.00 H new ATOM 660 N ARG A 46 -13.423 -5.188 -2.421 1.00 0.00 N ATOM 661 CA ARG A 46 -13.964 -5.279 -3.772 1.00 0.00 C ATOM 662 C ARG A 46 -14.967 -4.158 -4.032 1.00 0.00 C ATOM 663 O ARG A 46 -15.778 -3.825 -3.170 1.00 0.00 O ATOM 664 CB ARG A 46 -14.635 -6.637 -3.985 1.00 0.00 C ATOM 665 CG ARG A 46 -15.970 -6.776 -3.272 1.00 0.00 C ATOM 666 CD ARG A 46 -16.944 -7.625 -4.073 1.00 0.00 C ATOM 667 NE ARG A 46 -16.732 -9.054 -3.856 1.00 0.00 N ATOM 668 CZ ARG A 46 -17.044 -9.987 -4.748 1.00 0.00 C ATOM 669 NH1 ARG A 46 -17.577 -9.644 -5.912 1.00 0.00 N ATOM 670 NH2 ARG A 46 -16.821 -11.267 -4.477 1.00 0.00 N ATOM 0 H ARG A 46 -13.601 -6.007 -1.839 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.138 -5.175 -4.475 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.785 -6.795 -5.053 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.964 -7.423 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.815 -7.226 -2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -16.399 -5.788 -3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -17.965 -7.364 -3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.834 -7.399 -5.134 1.00 0.00 H new ATOM 0 HE ARG A 46 -16.322 -9.351 -2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -17.749 -8.661 -6.125 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -17.816 -10.363 -6.595 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -16.410 -11.535 -3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -17.061 -11.983 -5.163 1.00 0.00 H new ATOM 684 N GLY A 47 -14.903 -3.580 -5.228 1.00 0.00 N ATOM 685 CA GLY A 47 -15.809 -2.503 -5.580 1.00 0.00 C ATOM 686 C GLY A 47 -15.559 -1.246 -4.770 1.00 0.00 C ATOM 687 O GLY A 47 -16.425 -0.375 -4.678 1.00 0.00 O ATOM 0 H GLY A 47 -14.240 -3.839 -5.959 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.703 -2.275 -6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.837 -2.832 -5.426 1.00 0.00 H new ATOM 691 N HIS A 48 -14.372 -1.151 -4.179 1.00 0.00 N ATOM 692 CA HIS A 48 -14.011 0.008 -3.371 1.00 0.00 C ATOM 693 C HIS A 48 -13.175 0.995 -4.180 1.00 0.00 C ATOM 694 O HIS A 48 -12.362 0.597 -5.016 1.00 0.00 O ATOM 695 CB HIS A 48 -13.240 -0.432 -2.126 1.00 0.00 C ATOM 696 CG HIS A 48 -14.068 -1.211 -1.152 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.690 -1.425 0.157 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.264 -1.829 -1.302 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.616 -2.141 0.769 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.582 -2.399 -0.094 1.00 0.00 N ATOM 0 H HIS A 48 -13.644 -1.863 -4.245 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.930 0.506 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.388 -1.039 -2.432 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.840 0.450 -1.626 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -15.857 -1.866 -2.204 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.588 -2.461 1.800 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.427 -2.935 0.105 1.00 0.00 H new ATOM 708 N HIS A 49 -13.379 2.283 -3.926 1.00 0.00 N ATOM 709 CA HIS A 49 -12.644 3.327 -4.631 1.00 0.00 C ATOM 710 C HIS A 49 -11.267 3.538 -4.007 1.00 0.00 C ATOM 711 O HIS A 49 -11.152 3.854 -2.823 1.00 0.00 O ATOM 712 CB HIS A 49 -13.432 4.638 -4.612 1.00 0.00 C ATOM 713 CG HIS A 49 -14.369 4.790 -5.770 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.727 4.978 -5.619 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.137 4.783 -7.103 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.290 5.079 -6.810 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.347 4.964 -7.728 1.00 0.00 N ATOM 0 H HIS A 49 -14.047 2.629 -3.237 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.510 3.008 -5.665 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -14.001 4.697 -3.684 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.732 5.473 -4.610 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.179 4.658 -7.586 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.342 5.230 -7.001 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -15.493 5.003 -8.737 1.00 0.00 H new ATOM 726 N THR A 50 -10.224 3.361 -4.813 1.00 0.00 N ATOM 727 CA THR A 50 -8.856 3.529 -4.340 1.00 0.00 C ATOM 728 C THR A 50 -8.155 4.663 -5.079 1.00 0.00 C ATOM 729 O THR A 50 -8.436 4.922 -6.249 1.00 0.00 O ATOM 730 CB THR A 50 -8.038 2.236 -4.513 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.163 1.753 -5.855 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.506 1.165 -3.538 1.00 0.00 C ATOM 0 H THR A 50 -10.301 3.101 -5.796 1.00 0.00 H new ATOM 0 HA THR A 50 -8.916 3.772 -3.279 1.00 0.00 H new ATOM 0 HB THR A 50 -6.992 2.463 -4.305 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.638 0.932 -5.957 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.914 0.261 -3.679 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.383 1.524 -2.516 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.557 0.942 -3.720 1.00 0.00 H new ATOM 740 N PHE A 51 -7.240 5.337 -4.389 1.00 0.00 N ATOM 741 CA PHE A 51 -6.498 6.444 -4.980 1.00 0.00 C ATOM 742 C PHE A 51 -4.999 6.282 -4.744 1.00 0.00 C ATOM 743 O PHE A 51 -4.557 5.837 -3.685 1.00 0.00 O ATOM 744 CB PHE A 51 -6.977 7.775 -4.398 1.00 0.00 C ATOM 745 CG PHE A 51 -8.452 8.007 -4.567 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.369 7.314 -3.794 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.921 8.919 -5.500 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.726 7.525 -3.946 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.277 9.135 -5.656 1.00 0.00 C ATOM 750 CZ PHE A 51 -11.181 8.436 -4.880 1.00 0.00 C ATOM 0 H PHE A 51 -6.995 5.135 -3.420 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.681 6.439 -6.055 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.731 7.808 -3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.432 8.589 -4.876 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -9.019 6.600 -3.063 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.219 9.467 -6.111 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.430 6.979 -3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.630 9.850 -6.384 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.241 8.601 -5.003 1.00 0.00 H new ATOM 760 N PRO A 52 -4.198 6.652 -5.754 1.00 0.00 N ATOM 761 CA PRO A 52 -2.737 6.558 -5.680 1.00 0.00 C ATOM 762 C PRO A 52 -2.139 7.568 -4.706 1.00 0.00 C ATOM 763 O PRO A 52 -2.344 8.774 -4.842 1.00 0.00 O ATOM 764 CB PRO A 52 -2.290 6.866 -7.111 1.00 0.00 C ATOM 765 CG PRO A 52 -3.390 7.691 -7.683 1.00 0.00 C ATOM 766 CD PRO A 52 -4.657 7.192 -7.045 1.00 0.00 C ATOM 0 HA PRO A 52 -2.409 5.584 -5.316 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.343 7.406 -7.122 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.142 5.951 -7.685 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.236 8.749 -7.469 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.432 7.588 -8.767 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.382 7.994 -6.910 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.139 6.426 -7.653 1.00 0.00 H new ATOM 774 N THR A 53 -1.398 7.067 -3.723 1.00 0.00 N ATOM 775 CA THR A 53 -0.771 7.925 -2.725 1.00 0.00 C ATOM 776 C THR A 53 0.603 8.394 -3.190 1.00 0.00 C ATOM 777 O THR A 53 0.909 9.585 -3.151 1.00 0.00 O ATOM 778 CB THR A 53 -0.624 7.201 -1.374 1.00 0.00 C ATOM 779 OG1 THR A 53 0.625 6.504 -1.324 1.00 0.00 O ATOM 780 CG2 THR A 53 -1.767 6.220 -1.159 1.00 0.00 C ATOM 0 H THR A 53 -1.217 6.071 -3.596 1.00 0.00 H new ATOM 0 HA THR A 53 -1.423 8.789 -2.596 1.00 0.00 H new ATOM 0 HB THR A 53 -0.653 7.949 -0.581 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.711 6.048 -0.461 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.642 5.720 -0.198 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.715 6.758 -1.167 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.764 5.478 -1.957 1.00 0.00 H new ATOM 788 N SER A 54 1.429 7.449 -3.629 1.00 0.00 N ATOM 789 CA SER A 54 2.772 7.765 -4.098 1.00 0.00 C ATOM 790 C SER A 54 2.937 7.390 -5.568 1.00 0.00 C ATOM 791 O SER A 54 3.857 7.855 -6.239 1.00 0.00 O ATOM 792 CB SER A 54 3.816 7.033 -3.253 1.00 0.00 C ATOM 793 OG SER A 54 3.754 7.442 -1.898 1.00 0.00 O ATOM 0 H SER A 54 1.191 6.458 -3.669 1.00 0.00 H new ATOM 0 HA SER A 54 2.922 8.840 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.653 5.957 -3.319 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.812 7.229 -3.650 1.00 0.00 H new ATOM 0 HG SER A 54 2.871 7.227 -1.531 1.00 0.00 H new ATOM 799 N GLY A 55 2.038 6.545 -6.061 1.00 0.00 N ATOM 800 CA GLY A 55 2.100 6.120 -7.447 1.00 0.00 C ATOM 801 C GLY A 55 2.583 7.222 -8.369 1.00 0.00 C ATOM 802 O GLY A 55 1.880 8.201 -8.623 1.00 0.00 O ATOM 0 H GLY A 55 1.267 6.147 -5.525 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.766 5.262 -7.531 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.112 5.789 -7.767 1.00 0.00 H new ATOM 806 N PRO A 56 3.810 7.070 -8.888 1.00 0.00 N ATOM 807 CA PRO A 56 4.414 8.051 -9.794 1.00 0.00 C ATOM 808 C PRO A 56 3.734 8.074 -11.159 1.00 0.00 C ATOM 809 O PRO A 56 3.361 9.136 -11.659 1.00 0.00 O ATOM 810 CB PRO A 56 5.861 7.569 -9.926 1.00 0.00 C ATOM 811 CG PRO A 56 5.801 6.108 -9.641 1.00 0.00 C ATOM 812 CD PRO A 56 4.703 5.928 -8.629 1.00 0.00 C ATOM 0 HA PRO A 56 4.322 9.068 -9.413 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.253 7.762 -10.925 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.515 8.083 -9.222 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.592 5.542 -10.549 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.753 5.747 -9.252 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.187 4.977 -8.760 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.089 5.943 -7.610 1.00 0.00 H new ATOM 820 N SER A 57 3.576 6.898 -11.756 1.00 0.00 N ATOM 821 CA SER A 57 2.943 6.784 -13.065 1.00 0.00 C ATOM 822 C SER A 57 1.446 6.524 -12.925 1.00 0.00 C ATOM 823 O SER A 57 1.018 5.740 -12.078 1.00 0.00 O ATOM 824 CB SER A 57 3.594 5.660 -13.874 1.00 0.00 C ATOM 825 OG SER A 57 3.083 4.395 -13.491 1.00 0.00 O ATOM 0 H SER A 57 3.877 6.010 -11.355 1.00 0.00 H new ATOM 0 HA SER A 57 3.082 7.728 -13.591 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.415 5.822 -14.937 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.674 5.680 -13.726 1.00 0.00 H new ATOM 0 HG SER A 57 3.513 3.694 -14.023 1.00 0.00 H new ATOM 831 N SER A 58 0.656 7.188 -13.762 1.00 0.00 N ATOM 832 CA SER A 58 -0.794 7.032 -13.730 1.00 0.00 C ATOM 833 C SER A 58 -1.419 7.494 -15.043 1.00 0.00 C ATOM 834 O SER A 58 -0.802 8.230 -15.812 1.00 0.00 O ATOM 835 CB SER A 58 -1.387 7.824 -12.563 1.00 0.00 C ATOM 836 OG SER A 58 -1.309 7.088 -11.355 1.00 0.00 O ATOM 0 H SER A 58 0.995 7.839 -14.470 1.00 0.00 H new ATOM 0 HA SER A 58 -1.018 5.974 -13.593 1.00 0.00 H new ATOM 0 HB2 SER A 58 -0.854 8.768 -12.452 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.427 8.069 -12.777 1.00 0.00 H new ATOM 0 HG SER A 58 -0.549 6.470 -11.397 1.00 0.00 H new ATOM 842 N GLY A 59 -2.649 7.056 -15.292 1.00 0.00 N ATOM 843 CA GLY A 59 -3.339 7.434 -16.512 1.00 0.00 C ATOM 844 C GLY A 59 -2.645 6.913 -17.755 1.00 0.00 C ATOM 845 O GLY A 59 -2.686 7.580 -18.787 1.00 0.00 O ATOM 0 H GLY A 59 -3.180 6.446 -14.671 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -4.359 7.052 -16.482 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -3.407 8.521 -16.566 1.00 0.00 H new TER 849 GLY A 59 HETATM 850 ZN ZN A 201 -3.498 -7.224 0.921 1.00 0.00 ZN HETATM 851 ZN ZN A 401 -12.065 -0.651 1.179 1.00 0.00 ZN