USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 hydrogens (34 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 21 NLE H : A 21 NLE N : A 20 SER C :(H bumps) USER MOD Set 1.1: A 30 LYS NZ :NH3+ -131:sc= 0.264 (180deg=0) USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0.337 USER MOD Single : A 0 PFX N :NH3+ -129:sc= -0.107 (180deg=-1.26) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0617 USER MOD Single : A 6 THR OG1 : rot -57:sc= 0.12 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -52:sc= 0.0782 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.483 USER MOD Single : A 16 GLN : amide:sc= -1.16 X(o=-1.2,f=-0.87) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -4.56! C(o=-4.6!,f=-9.2!) USER MOD Single : A 20 SER OG : rot 126:sc= -2.26! USER MOD Single : A 22 LYS NZ :NH3+ -140:sc= -0.928 (180deg=-2.86!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 135:sc= -6! USER MOD Single : A 34 THR OG1 : rot 165:sc= 0.368 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 -12.339 -0.875 -9.266 1.00 0.00 C HETATM 2 N PFX A 0 -12.516 -2.288 -9.706 1.00 0.00 N HETATM 3 CB PFX A 0 -11.960 -0.850 -7.783 1.00 0.00 C HETATM 4 CG PFX A 0 -13.207 -0.986 -6.942 1.00 0.00 C HETATM 5 CD1 PFX A 0 -13.656 0.096 -6.179 1.00 0.00 C HETATM 6 CD2 PFX A 0 -13.915 -2.191 -6.928 1.00 0.00 C HETATM 7 CE1 PFX A 0 -14.814 -0.028 -5.401 1.00 0.00 C HETATM 8 CE2 PFX A 0 -15.072 -2.315 -6.149 1.00 0.00 C HETATM 9 CZ PFX A 0 -15.529 -1.235 -5.382 1.00 0.00 C HETATM 10 PZ PFX A 0 -16.994 -1.391 -4.399 1.00 0.00 P HETATM 11 O1P PFX A 0 -18.119 -1.870 -5.320 1.00 0.00 O HETATM 12 O2P PFX A 0 -17.306 -0.014 -3.811 1.00 0.00 O HETATM 13 O3P PFX A 0 -16.706 -2.413 -3.297 1.00 0.00 O HETATM 14 CO PFX A 0 -11.243 -0.222 -10.099 1.00 0.00 C HETATM 15 OC PFX A 0 -10.904 -0.702 -11.181 1.00 0.00 O HETATM 16 NH PFX A 0 -10.725 0.902 -9.614 1.00 0.00 N HETATM 17 C1 PFX A 0 -10.284 1.970 -10.502 1.00 0.00 C HETATM 18 C2 PFX A 0 -10.149 3.284 -9.729 1.00 0.00 C HETATM 19 O3 PFX A 0 -10.128 3.005 -8.295 1.00 0.00 O HETATM 20 C4 PFX A 0 -10.255 4.237 -7.519 1.00 0.00 C HETATM 21 C5 PFX A 0 -9.507 4.081 -6.194 1.00 0.00 C HETATM 22 O6 PFX A 0 -8.163 3.569 -6.450 1.00 0.00 O HETATM 23 C7 PFX A 0 -7.431 3.326 -5.205 1.00 0.00 C HETATM 24 C PFX A 0 -6.313 4.355 -5.066 1.00 0.00 C HETATM 25 O PFX A 0 -5.144 3.994 -4.926 1.00 0.00 O HETATM 0 HNH PFX A 0 -10.635 1.019 -8.605 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -15.620 -3.257 -6.139 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -15.161 0.817 -4.807 1.00 0.00 H new HETATM 0 HD2 PFX A 0 -13.566 -3.035 -7.524 1.00 0.00 H new HETATM 0 HD1 PFX A 0 -13.105 1.036 -6.190 1.00 0.00 H new HETATM 0 HA PFX A 0 -13.269 -0.323 -9.405 1.00 0.00 H new HETATM 0 H3N PFX A 0 -11.967 -2.453 -10.549 1.00 0.00 H new HETATM 0 H2N PFX A 0 -12.201 -2.917 -8.967 1.00 0.00 H new HETATM 0 H2B PFX A 0 -11.268 -1.662 -7.560 1.00 0.00 H new HETATM 0 H27 PFX A 0 -8.108 3.391 -4.353 1.00 0.00 H new HETATM 0 H25 PFX A 0 -9.450 5.041 -5.681 1.00 0.00 H new HETATM 0 H24 PFX A 0 -9.849 5.078 -8.082 1.00 0.00 H new HETATM 0 H22 PFX A 0 -9.235 3.799 -10.024 1.00 0.00 H new HETATM 0 H21 PFX A 0 -9.327 1.706 -10.952 1.00 0.00 H new HETATM 0 H1N PFX A 0 -13.501 -2.462 -9.903 1.00 0.00 H new HETATM 0 H1B PFX A 0 -11.447 0.081 -7.544 1.00 0.00 H new HETATM 0 H17 PFX A 0 -7.015 2.318 -5.205 1.00 0.00 H new HETATM 0 H15 PFX A 0 -10.048 3.400 -5.537 1.00 0.00 H new HETATM 0 H14 PFX A 0 -11.306 4.456 -7.332 1.00 0.00 H new HETATM 0 H12 PFX A 0 -10.980 3.947 -9.969 1.00 0.00 H new HETATM 0 H11 PFX A 0 -10.997 2.092 -11.317 1.00 0.00 H new ATOM 47 N ARG A 1 -6.765 5.521 -4.614 1.00 0.00 N ATOM 48 CA ARG A 1 -5.885 6.449 -3.916 1.00 0.00 C ATOM 49 C ARG A 1 -5.788 6.084 -2.439 1.00 0.00 C ATOM 50 O ARG A 1 -4.757 6.299 -1.801 1.00 0.00 O ATOM 51 CB ARG A 1 -6.413 7.878 -4.055 1.00 0.00 C ATOM 52 CG ARG A 1 -5.697 8.577 -5.211 1.00 0.00 C ATOM 53 CD ARG A 1 -6.380 9.914 -5.502 1.00 0.00 C ATOM 54 NE ARG A 1 -5.682 10.997 -4.814 1.00 0.00 N ATOM 55 CZ ARG A 1 -4.988 11.918 -5.483 1.00 0.00 C ATOM 56 NH1 ARG A 1 -4.907 11.869 -6.786 1.00 0.00 N ATOM 57 NH2 ARG A 1 -4.384 12.874 -4.832 1.00 0.00 N ATOM 0 H ARG A 1 -7.727 5.843 -4.718 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.893 6.384 -4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.488 7.864 -4.235 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.252 8.428 -3.128 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.649 8.739 -4.958 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.717 7.946 -6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.388 10.101 -6.576 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.420 9.878 -5.177 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.727 11.050 -3.796 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.377 11.123 -7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.374 12.577 -7.291 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.444 12.915 -3.815 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.852 13.580 -5.341 1.00 0.00 H new ATOM 71 N SER A 2 -6.869 5.526 -1.903 1.00 0.00 N ATOM 72 CA SER A 2 -6.896 5.129 -0.500 1.00 0.00 C ATOM 73 C SER A 2 -5.795 4.116 -0.211 1.00 0.00 C ATOM 74 O SER A 2 -4.868 3.948 -1.004 1.00 0.00 O ATOM 75 CB SER A 2 -8.256 4.521 -0.155 1.00 0.00 C ATOM 76 OG SER A 2 -9.263 5.150 -0.935 1.00 0.00 O ATOM 0 H SER A 2 -7.732 5.340 -2.414 1.00 0.00 H new ATOM 0 HA SER A 2 -6.730 6.015 0.113 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.247 3.448 -0.348 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.467 4.652 0.906 1.00 0.00 H new ATOM 0 HG SER A 2 -10.136 4.761 -0.717 1.00 0.00 H new ATOM 82 N CYS A 3 -5.902 3.444 0.930 1.00 0.00 N ATOM 83 CA CYS A 3 -4.907 2.451 1.316 1.00 0.00 C ATOM 84 C CYS A 3 -5.493 1.042 1.245 1.00 0.00 C ATOM 85 O CYS A 3 -5.658 0.373 2.266 1.00 0.00 O ATOM 86 CB CYS A 3 -4.414 2.736 2.735 1.00 0.00 C ATOM 87 SG CYS A 3 -3.372 4.217 2.717 1.00 0.00 S ATOM 0 H CYS A 3 -6.662 3.567 1.599 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.069 2.513 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.261 2.881 3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.850 1.884 3.115 1.00 0.00 H new ATOM 92 N ILE A 4 -5.798 0.599 0.029 1.00 0.00 N ATOM 93 CA ILE A 4 -6.361 -0.731 -0.182 1.00 0.00 C ATOM 94 C ILE A 4 -6.081 -1.195 -1.608 1.00 0.00 C ATOM 95 O ILE A 4 -5.961 -0.377 -2.520 1.00 0.00 O ATOM 96 CB ILE A 4 -7.869 -0.707 0.066 1.00 0.00 C ATOM 97 CG1 ILE A 4 -8.352 0.744 0.119 1.00 0.00 C ATOM 98 CG2 ILE A 4 -8.181 -1.396 1.396 1.00 0.00 C ATOM 99 CD1 ILE A 4 -9.880 0.776 0.057 1.00 0.00 C ATOM 0 H ILE A 4 -5.665 1.141 -0.825 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.896 -1.425 0.518 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.378 -1.232 -0.742 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.005 1.221 1.036 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.932 1.309 -0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.257 -1.378 1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.836 -2.429 1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.673 -0.872 2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.224 1.810 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.216 0.315 -0.872 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.290 0.226 0.904 1.00 0.00 H new ATOM 111 N ASP A 5 -5.957 -2.506 -1.798 1.00 0.00 N ATOM 112 CA ASP A 5 -5.669 -3.035 -3.126 1.00 0.00 C ATOM 113 C ASP A 5 -6.546 -4.227 -3.483 1.00 0.00 C ATOM 114 O ASP A 5 -7.421 -4.635 -2.720 1.00 0.00 O ATOM 115 CB ASP A 5 -4.207 -3.448 -3.206 1.00 0.00 C ATOM 116 CG ASP A 5 -3.710 -3.304 -4.641 1.00 0.00 C ATOM 117 OD1 ASP A 5 -4.012 -4.173 -5.442 1.00 0.00 O ATOM 118 OD2 ASP A 5 -3.034 -2.327 -4.918 1.00 0.00 O ATOM 0 H ASP A 5 -6.049 -3.209 -1.065 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.884 -2.241 -3.842 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.607 -2.829 -2.539 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.092 -4.479 -2.873 1.00 0.00 H new ATOM 123 N THR A 6 -6.284 -4.771 -4.666 1.00 0.00 N ATOM 124 CA THR A 6 -7.016 -5.919 -5.177 1.00 0.00 C ATOM 125 C THR A 6 -6.362 -7.200 -4.696 1.00 0.00 C ATOM 126 O THR A 6 -6.464 -8.247 -5.337 1.00 0.00 O ATOM 127 CB THR A 6 -6.983 -5.886 -6.702 1.00 0.00 C ATOM 128 OG1 THR A 6 -5.647 -6.083 -7.144 1.00 0.00 O ATOM 129 CG2 THR A 6 -7.487 -4.531 -7.196 1.00 0.00 C ATOM 0 H THR A 6 -5.559 -4.428 -5.296 1.00 0.00 H new ATOM 0 HA THR A 6 -8.045 -5.883 -4.821 1.00 0.00 H new ATOM 0 HB THR A 6 -7.622 -6.675 -7.098 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.067 -5.400 -6.747 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.463 -4.509 -8.286 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.510 -4.376 -6.853 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.848 -3.740 -6.803 1.00 0.00 H new ATOM 137 N ILE A 7 -5.657 -7.095 -3.584 1.00 0.00 N ATOM 138 CA ILE A 7 -4.943 -8.237 -3.037 1.00 0.00 C ATOM 139 C ILE A 7 -5.664 -8.847 -1.836 1.00 0.00 C ATOM 140 O ILE A 7 -5.914 -8.164 -0.843 1.00 0.00 O ATOM 141 CB ILE A 7 -3.565 -7.766 -2.601 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.701 -8.967 -2.213 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.720 -6.834 -1.398 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.336 -8.485 -1.715 1.00 0.00 C ATOM 0 H ILE A 7 -5.563 -6.235 -3.043 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.880 -9.006 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.082 -7.236 -3.422 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.198 -9.548 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.573 -9.627 -3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.737 -6.489 -1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.331 -5.976 -1.679 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.202 -7.371 -0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.725 -9.345 -1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.838 -7.923 -2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.472 -7.843 -0.845 1.00 0.00 H new ATOM 156 N PRO A 8 -5.972 -10.120 -1.889 1.00 0.00 N ATOM 157 CA PRO A 8 -6.639 -10.826 -0.764 1.00 0.00 C ATOM 158 C PRO A 8 -5.634 -11.182 0.330 1.00 0.00 C ATOM 159 O PRO A 8 -4.516 -11.607 0.040 1.00 0.00 O ATOM 160 CB PRO A 8 -7.210 -12.083 -1.420 1.00 0.00 C ATOM 161 CG PRO A 8 -6.309 -12.366 -2.576 1.00 0.00 C ATOM 162 CD PRO A 8 -5.722 -11.024 -3.025 1.00 0.00 C ATOM 0 HA PRO A 8 -7.403 -10.221 -0.275 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.227 -12.919 -0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.236 -11.923 -1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.516 -13.056 -2.287 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.861 -12.837 -3.389 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.657 -11.108 -3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.203 -10.663 -3.934 1.00 0.00 H new ATOM 170 N LYS A 9 -6.029 -10.994 1.582 1.00 0.00 N ATOM 171 CA LYS A 9 -5.141 -11.287 2.701 1.00 0.00 C ATOM 172 C LYS A 9 -4.423 -12.621 2.501 1.00 0.00 C ATOM 173 O LYS A 9 -3.415 -12.894 3.154 1.00 0.00 O ATOM 174 CB LYS A 9 -5.943 -11.320 4.004 1.00 0.00 C ATOM 175 CG LYS A 9 -7.142 -12.257 3.844 1.00 0.00 C ATOM 176 CD LYS A 9 -6.938 -13.499 4.713 1.00 0.00 C ATOM 177 CE LYS A 9 -7.259 -13.163 6.170 1.00 0.00 C ATOM 178 NZ LYS A 9 -8.525 -13.842 6.570 1.00 0.00 N ATOM 0 H LYS A 9 -6.949 -10.643 1.848 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.389 -10.500 2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.310 -11.659 4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.284 -10.317 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.059 -11.744 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.255 -12.546 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.581 -14.308 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.910 -13.850 4.628 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.442 -13.483 6.817 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.358 -12.084 6.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.743 -13.614 7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.302 -13.516 5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.414 -14.871 6.468 1.00 0.00 H new ATOM 192 N SER A 10 -4.942 -13.449 1.599 1.00 0.00 N ATOM 193 CA SER A 10 -4.334 -14.751 1.335 1.00 0.00 C ATOM 194 C SER A 10 -3.156 -14.625 0.371 1.00 0.00 C ATOM 195 O SER A 10 -2.779 -15.595 -0.287 1.00 0.00 O ATOM 196 CB SER A 10 -5.372 -15.703 0.740 1.00 0.00 C ATOM 197 OG SER A 10 -4.975 -17.045 0.990 1.00 0.00 O ATOM 0 H SER A 10 -5.773 -13.246 1.044 1.00 0.00 H new ATOM 0 HA SER A 10 -3.969 -15.147 2.282 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.351 -15.513 1.180 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.466 -15.533 -0.333 1.00 0.00 H new ATOM 0 HG SER A 10 -4.051 -17.174 0.690 1.00 0.00 H new ATOM 203 N ARG A 11 -2.580 -13.431 0.285 1.00 0.00 N ATOM 204 CA ARG A 11 -1.447 -13.212 -0.612 1.00 0.00 C ATOM 205 C ARG A 11 -0.322 -12.453 0.089 1.00 0.00 C ATOM 206 O ARG A 11 0.790 -12.364 -0.431 1.00 0.00 O ATOM 207 CB ARG A 11 -1.901 -12.428 -1.847 1.00 0.00 C ATOM 208 CG ARG A 11 -2.551 -13.381 -2.853 1.00 0.00 C ATOM 209 CD ARG A 11 -1.657 -13.515 -4.087 1.00 0.00 C ATOM 210 NE ARG A 11 -0.348 -14.038 -3.711 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.082 -15.339 -3.776 1.00 0.00 C ATOM 212 NH1 ARG A 11 -1.003 -16.175 -4.172 1.00 0.00 N ATOM 213 NH2 ARG A 11 1.099 -15.780 -3.442 1.00 0.00 N ATOM 0 H ARG A 11 -2.872 -12.610 0.816 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.066 -14.188 -0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.609 -11.652 -1.557 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.048 -11.927 -2.305 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.705 -14.358 -2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.533 -13.006 -3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.126 -14.178 -4.814 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.543 -12.544 -4.569 1.00 0.00 H new ATOM 0 HE ARG A 11 0.376 -13.394 -3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.927 -15.830 -4.432 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.798 -17.173 -4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.818 -15.127 -3.131 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.304 -16.778 -3.492 1.00 0.00 H new ATOM 227 N CYS A 12 -0.610 -11.909 1.269 1.00 0.00 N ATOM 228 CA CYS A 12 0.400 -11.167 2.016 1.00 0.00 C ATOM 229 C CYS A 12 1.004 -12.040 3.112 1.00 0.00 C ATOM 230 O CYS A 12 0.412 -12.216 4.177 1.00 0.00 O ATOM 231 CB CYS A 12 -0.220 -9.912 2.637 1.00 0.00 C ATOM 232 SG CYS A 12 0.887 -8.502 2.379 1.00 0.00 S ATOM 0 H CYS A 12 -1.522 -11.967 1.723 1.00 0.00 H new ATOM 0 HA CYS A 12 1.191 -10.872 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.192 -9.712 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.388 -10.066 3.703 1.00 0.00 H new ATOM 237 N THR A 13 2.183 -12.590 2.838 1.00 0.00 N ATOM 238 CA THR A 13 2.861 -13.452 3.802 1.00 0.00 C ATOM 239 C THR A 13 4.164 -12.816 4.279 1.00 0.00 C ATOM 240 O THR A 13 4.677 -11.886 3.657 1.00 0.00 O ATOM 241 CB THR A 13 3.159 -14.807 3.158 1.00 0.00 C ATOM 242 OG1 THR A 13 4.415 -14.746 2.495 1.00 0.00 O ATOM 243 CG2 THR A 13 2.060 -15.143 2.148 1.00 0.00 C ATOM 0 H THR A 13 2.687 -12.456 1.961 1.00 0.00 H new ATOM 0 HA THR A 13 2.207 -13.588 4.663 1.00 0.00 H new ATOM 0 HB THR A 13 3.191 -15.579 3.926 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.610 -15.613 2.082 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.271 -16.108 1.688 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.098 -15.187 2.658 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.027 -14.373 1.377 1.00 0.00 H new ATOM 251 N ALA A 14 4.694 -13.329 5.388 1.00 0.00 N ATOM 252 CA ALA A 14 5.940 -12.809 5.943 1.00 0.00 C ATOM 253 C ALA A 14 7.070 -12.936 4.929 1.00 0.00 C ATOM 254 O ALA A 14 8.213 -12.568 5.204 1.00 0.00 O ATOM 255 CB ALA A 14 6.306 -13.576 7.216 1.00 0.00 C ATOM 0 H ALA A 14 4.283 -14.099 5.916 1.00 0.00 H new ATOM 0 HA ALA A 14 5.797 -11.755 6.183 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.237 -13.182 7.623 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.510 -13.461 7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.432 -14.633 6.981 1.00 0.00 H new ATOM 261 N PHE A 15 6.742 -13.458 3.752 1.00 0.00 N ATOM 262 CA PHE A 15 7.733 -13.628 2.698 1.00 0.00 C ATOM 263 C PHE A 15 7.463 -12.644 1.561 1.00 0.00 C ATOM 264 O PHE A 15 8.391 -12.108 0.955 1.00 0.00 O ATOM 265 CB PHE A 15 7.694 -15.076 2.181 1.00 0.00 C ATOM 266 CG PHE A 15 7.786 -15.102 0.671 1.00 0.00 C ATOM 267 CD1 PHE A 15 6.633 -14.916 -0.103 1.00 0.00 C ATOM 268 CD2 PHE A 15 9.020 -15.317 0.047 1.00 0.00 C ATOM 269 CE1 PHE A 15 6.717 -14.943 -1.500 1.00 0.00 C ATOM 270 CE2 PHE A 15 9.103 -15.344 -1.351 1.00 0.00 C ATOM 271 CZ PHE A 15 7.951 -15.157 -2.124 1.00 0.00 C ATOM 0 H PHE A 15 5.802 -13.769 3.505 1.00 0.00 H new ATOM 0 HA PHE A 15 8.726 -13.425 3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.519 -15.644 2.611 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.771 -15.559 2.503 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.680 -14.752 0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.909 -15.462 0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.829 -14.799 -2.097 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.056 -15.509 -1.832 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.015 -15.178 -3.202 1.00 0.00 H new ATOM 281 N GLN A 16 6.184 -12.413 1.282 1.00 0.00 N ATOM 282 CA GLN A 16 5.791 -11.498 0.226 1.00 0.00 C ATOM 283 C GLN A 16 5.999 -10.051 0.658 1.00 0.00 C ATOM 284 O GLN A 16 6.542 -9.239 -0.091 1.00 0.00 O ATOM 285 CB GLN A 16 4.317 -11.719 -0.098 1.00 0.00 C ATOM 286 CG GLN A 16 4.091 -11.573 -1.598 1.00 0.00 C ATOM 287 CD GLN A 16 4.169 -12.935 -2.276 1.00 0.00 C ATOM 288 OE1 GLN A 16 3.483 -13.874 -1.867 1.00 0.00 O ATOM 289 NE2 GLN A 16 4.967 -13.102 -3.295 1.00 0.00 N ATOM 0 H GLN A 16 5.405 -12.849 1.775 1.00 0.00 H new ATOM 0 HA GLN A 16 6.407 -11.689 -0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.008 -12.711 0.231 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.704 -10.998 0.443 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.117 -11.121 -1.784 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.839 -10.904 -2.023 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.534 -12.324 -3.632 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.024 -14.011 -3.755 1.00 0.00 H new ATOM 298 N CYS A 17 5.547 -9.737 1.866 1.00 0.00 N ATOM 299 CA CYS A 17 5.669 -8.383 2.393 1.00 0.00 C ATOM 300 C CYS A 17 7.112 -8.057 2.757 1.00 0.00 C ATOM 301 O CYS A 17 7.387 -7.019 3.358 1.00 0.00 O ATOM 302 CB CYS A 17 4.783 -8.230 3.627 1.00 0.00 C ATOM 303 SG CYS A 17 3.803 -6.718 3.479 1.00 0.00 S ATOM 0 H CYS A 17 5.094 -10.398 2.497 1.00 0.00 H new ATOM 0 HA CYS A 17 5.349 -7.688 1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.126 -9.094 3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.397 -8.192 4.527 1.00 0.00 H new ATOM 308 N LYS A 18 8.033 -8.941 2.388 1.00 0.00 N ATOM 309 CA LYS A 18 9.442 -8.718 2.687 1.00 0.00 C ATOM 310 C LYS A 18 10.270 -8.716 1.406 1.00 0.00 C ATOM 311 O LYS A 18 11.219 -7.944 1.271 1.00 0.00 O ATOM 312 CB LYS A 18 9.961 -9.801 3.632 1.00 0.00 C ATOM 313 CG LYS A 18 10.955 -9.178 4.613 1.00 0.00 C ATOM 314 CD LYS A 18 11.344 -10.207 5.677 1.00 0.00 C ATOM 315 CE LYS A 18 11.998 -9.491 6.860 1.00 0.00 C ATOM 316 NZ LYS A 18 11.061 -9.484 8.017 1.00 0.00 N ATOM 0 H LYS A 18 7.833 -9.807 1.888 1.00 0.00 H new ATOM 0 HA LYS A 18 9.537 -7.745 3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.132 -10.255 4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.443 -10.596 3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.843 -8.839 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.513 -8.301 5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.462 -10.753 6.011 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.032 -10.940 5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.927 -9.992 7.134 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.257 -8.469 6.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.506 -8.997 8.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.186 -8.987 7.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.835 -10.463 8.287 1.00 0.00 H new ATOM 330 N HIS A 19 9.903 -9.581 0.467 1.00 0.00 N ATOM 331 CA HIS A 19 10.619 -9.662 -0.799 1.00 0.00 C ATOM 332 C HIS A 19 10.031 -8.675 -1.804 1.00 0.00 C ATOM 333 O HIS A 19 10.720 -7.773 -2.278 1.00 0.00 O ATOM 334 CB HIS A 19 10.531 -11.083 -1.357 1.00 0.00 C ATOM 335 CG HIS A 19 11.132 -12.047 -0.370 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.793 -12.035 0.974 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.055 -13.054 -0.515 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.499 -13.006 1.579 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.285 -13.659 0.717 1.00 0.00 N ATOM 0 H HIS A 19 9.121 -10.230 0.557 1.00 0.00 H new ATOM 0 HA HIS A 19 11.665 -9.408 -0.626 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.491 -11.345 -1.551 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.058 -11.145 -2.309 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.530 -13.334 -1.444 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.439 -13.231 2.634 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.917 -14.434 0.919 1.00 0.00 H new ATOM 348 N SER A 20 8.749 -8.847 -2.114 1.00 0.00 N ATOM 349 CA SER A 20 8.076 -7.958 -3.054 1.00 0.00 C ATOM 350 C SER A 20 7.621 -6.691 -2.337 1.00 0.00 C ATOM 351 O SER A 20 6.516 -6.630 -1.803 1.00 0.00 O ATOM 352 CB SER A 20 6.869 -8.666 -3.670 1.00 0.00 C ATOM 353 OG SER A 20 5.930 -8.968 -2.647 1.00 0.00 O ATOM 0 H SER A 20 8.160 -9.587 -1.732 1.00 0.00 H new ATOM 0 HA SER A 20 8.774 -7.688 -3.847 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.408 -8.032 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.186 -9.581 -4.171 1.00 0.00 H new ATOM 0 HG SER A 20 5.053 -8.605 -2.891 1.00 0.00 H new HETATM 359 N NLE A 21 8.492 -5.689 -2.315 1.00 0.00 N HETATM 360 CA NLE A 21 8.188 -4.429 -1.642 1.00 0.00 C HETATM 361 C NLE A 21 6.835 -3.874 -2.068 1.00 0.00 C HETATM 362 O NLE A 21 6.043 -3.455 -1.225 1.00 0.00 O HETATM 363 CB NLE A 21 9.279 -3.399 -1.939 1.00 0.00 C HETATM 364 CG NLE A 21 9.528 -3.339 -3.448 1.00 0.00 C HETATM 365 CD NLE A 21 11.027 -3.184 -3.710 1.00 0.00 C HETATM 366 CE NLE A 21 11.308 -3.333 -5.208 1.00 0.00 C HETATM 0 HN2 NLE A 21 9.370 -6.172 -2.122 1.00 0.00 H new HETATM 0 HG3 NLE A 21 9.156 -4.246 -3.925 1.00 0.00 H new HETATM 0 HG2 NLE A 21 8.983 -2.502 -3.885 1.00 0.00 H new HETATM 0 HE3 NLE A 21 10.983 -4.318 -5.543 1.00 0.00 H new HETATM 0 HE2 NLE A 21 10.764 -2.565 -5.758 1.00 0.00 H new HETATM 0 HE1 NLE A 21 12.377 -3.222 -5.391 1.00 0.00 H new HETATM 0 HD3 NLE A 21 11.368 -2.209 -3.362 1.00 0.00 H new HETATM 0 HD2 NLE A 21 11.583 -3.935 -3.149 1.00 0.00 H new HETATM 0 HB3 NLE A 21 8.978 -2.418 -1.570 1.00 0.00 H new HETATM 0 HB2 NLE A 21 10.198 -3.667 -1.418 1.00 0.00 H new HETATM 0 HA NLE A 21 8.150 -4.630 -0.571 1.00 0.00 H new ATOM 378 N LYS A 22 6.569 -3.863 -3.366 1.00 0.00 N ATOM 379 CA LYS A 22 5.297 -3.346 -3.843 1.00 0.00 C ATOM 380 C LYS A 22 4.187 -3.740 -2.880 1.00 0.00 C ATOM 381 O LYS A 22 3.184 -3.047 -2.756 1.00 0.00 O ATOM 382 CB LYS A 22 4.997 -3.878 -5.246 1.00 0.00 C ATOM 383 CG LYS A 22 4.899 -5.403 -5.210 1.00 0.00 C ATOM 384 CD LYS A 22 4.909 -5.947 -6.642 1.00 0.00 C ATOM 385 CE LYS A 22 6.351 -6.113 -7.133 1.00 0.00 C ATOM 386 NZ LYS A 22 6.836 -4.821 -7.694 1.00 0.00 N ATOM 0 H LYS A 22 7.201 -4.198 -4.093 1.00 0.00 H new ATOM 0 HA LYS A 22 5.354 -2.259 -3.893 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.063 -3.453 -5.614 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.782 -3.571 -5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.733 -5.819 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.985 -5.708 -4.700 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.392 -6.906 -6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.368 -5.268 -7.301 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.993 -6.428 -6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.400 -6.893 -7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.399 -5.003 -8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.022 -4.221 -7.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.426 -4.336 -6.988 1.00 0.00 H new ATOM 400 N TYR A 23 4.377 -4.846 -2.175 1.00 0.00 N ATOM 401 CA TYR A 23 3.369 -5.282 -1.222 1.00 0.00 C ATOM 402 C TYR A 23 3.351 -4.345 -0.020 1.00 0.00 C ATOM 403 O TYR A 23 2.292 -4.013 0.508 1.00 0.00 O ATOM 404 CB TYR A 23 3.645 -6.719 -0.771 1.00 0.00 C ATOM 405 CG TYR A 23 3.177 -7.665 -1.847 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.854 -7.725 -3.071 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.056 -8.473 -1.628 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.412 -8.594 -4.075 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.613 -9.341 -2.631 1.00 0.00 C ATOM 410 CZ TYR A 23 2.289 -9.401 -3.855 1.00 0.00 C ATOM 411 OH TYR A 23 1.850 -10.256 -4.845 1.00 0.00 O ATOM 0 H TYR A 23 5.200 -5.445 -2.242 1.00 0.00 H new ATOM 0 HA TYR A 23 2.393 -5.255 -1.707 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.710 -6.858 -0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.127 -6.927 0.165 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.718 -7.100 -3.241 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.533 -8.426 -0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.936 -8.642 -5.018 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.748 -9.966 -2.461 1.00 0.00 H new ATOM 0 HH TYR A 23 1.061 -10.744 -4.530 1.00 0.00 H new ATOM 421 N ARG A 24 4.534 -3.918 0.400 1.00 0.00 N ATOM 422 CA ARG A 24 4.660 -3.019 1.538 1.00 0.00 C ATOM 423 C ARG A 24 4.133 -1.622 1.211 1.00 0.00 C ATOM 424 O ARG A 24 3.936 -0.807 2.112 1.00 0.00 O ATOM 425 CB ARG A 24 6.131 -2.911 1.946 1.00 0.00 C ATOM 426 CG ARG A 24 6.515 -4.106 2.824 1.00 0.00 C ATOM 427 CD ARG A 24 8.020 -4.073 3.093 1.00 0.00 C ATOM 428 NE ARG A 24 8.662 -3.081 2.238 1.00 0.00 N ATOM 429 CZ ARG A 24 9.943 -3.186 1.905 1.00 0.00 C ATOM 430 NH1 ARG A 24 10.653 -4.186 2.350 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.490 -2.288 1.132 1.00 0.00 N ATOM 0 H ARG A 24 5.421 -4.180 -0.031 1.00 0.00 H new ATOM 0 HA ARG A 24 4.066 -3.430 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.763 -2.882 1.058 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.300 -1.981 2.488 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.965 -4.072 3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.243 -5.038 2.329 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.205 -3.835 4.141 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.452 -5.057 2.909 1.00 0.00 H new ATOM 0 HE ARG A 24 8.117 -2.292 1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.224 -4.887 2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.637 -4.267 2.094 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.934 -1.507 0.785 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.474 -2.367 0.875 1.00 0.00 H new ATOM 445 N LEU A 25 3.920 -1.333 -0.073 1.00 0.00 N ATOM 446 CA LEU A 25 3.435 -0.009 -0.454 1.00 0.00 C ATOM 447 C LEU A 25 2.701 -0.024 -1.794 1.00 0.00 C ATOM 448 O LEU A 25 2.914 0.853 -2.630 1.00 0.00 O ATOM 449 CB LEU A 25 4.612 0.961 -0.539 1.00 0.00 C ATOM 450 CG LEU A 25 5.755 0.307 -1.316 1.00 0.00 C ATOM 451 CD1 LEU A 25 6.382 1.331 -2.265 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.818 -0.191 -0.334 1.00 0.00 C ATOM 0 H LEU A 25 4.071 -1.979 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 25 2.727 0.311 0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.303 1.883 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.947 1.232 0.462 1.00 0.00 H new ATOM 0 HG LEU A 25 5.367 -0.533 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.197 0.863 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.627 1.689 -2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.770 2.171 -1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.634 -0.658 -0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.204 0.650 0.242 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.374 -0.921 0.343 1.00 0.00 H new ATOM 464 N SER A 26 1.827 -1.003 -1.993 1.00 0.00 N ATOM 465 CA SER A 26 1.068 -1.086 -3.231 1.00 0.00 C ATOM 466 C SER A 26 -0.162 -1.950 -3.041 1.00 0.00 C ATOM 467 O SER A 26 -1.295 -1.483 -3.154 1.00 0.00 O ATOM 468 CB SER A 26 1.914 -1.690 -4.342 1.00 0.00 C ATOM 469 OG SER A 26 1.742 -3.100 -4.354 1.00 0.00 O ATOM 0 H SER A 26 1.629 -1.743 -1.320 1.00 0.00 H new ATOM 0 HA SER A 26 0.772 -0.073 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.624 -1.269 -5.305 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.964 -1.442 -4.190 1.00 0.00 H new ATOM 0 HG SER A 26 1.619 -3.407 -5.277 1.00 0.00 H new ATOM 475 N PHE A 27 0.082 -3.220 -2.774 1.00 0.00 N ATOM 476 CA PHE A 27 -0.999 -4.169 -2.592 1.00 0.00 C ATOM 477 C PHE A 27 -1.436 -4.253 -1.134 1.00 0.00 C ATOM 478 O PHE A 27 -2.618 -4.092 -0.828 1.00 0.00 O ATOM 479 CB PHE A 27 -0.557 -5.540 -3.079 1.00 0.00 C ATOM 480 CG PHE A 27 -0.302 -5.472 -4.561 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.370 -5.532 -5.473 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.008 -5.339 -5.022 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.112 -5.456 -6.848 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.264 -5.264 -6.390 1.00 0.00 C ATOM 485 CZ PHE A 27 0.205 -5.322 -7.306 1.00 0.00 C ATOM 0 H PHE A 27 1.017 -3.617 -2.679 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.854 -3.824 -3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.346 -5.853 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.325 -6.283 -2.862 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.384 -5.636 -5.116 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.825 -5.294 -4.317 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.928 -5.501 -7.554 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.279 -5.161 -6.744 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.404 -5.263 -8.366 1.00 0.00 H new ATOM 495 N CYS A 28 -0.489 -4.509 -0.238 1.00 0.00 N ATOM 496 CA CYS A 28 -0.819 -4.613 1.176 1.00 0.00 C ATOM 497 C CYS A 28 -0.702 -3.254 1.844 1.00 0.00 C ATOM 498 O CYS A 28 0.155 -3.035 2.700 1.00 0.00 O ATOM 499 CB CYS A 28 0.090 -5.626 1.881 1.00 0.00 C ATOM 500 SG CYS A 28 -0.149 -7.268 1.158 1.00 0.00 S ATOM 0 H CYS A 28 0.497 -4.646 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.848 -4.963 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.133 -5.323 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.136 -5.651 2.947 1.00 0.00 H new ATOM 505 N ARG A 29 -1.572 -2.345 1.431 1.00 0.00 N ATOM 506 CA ARG A 29 -1.582 -0.992 1.965 1.00 0.00 C ATOM 507 C ARG A 29 -2.242 -0.947 3.342 1.00 0.00 C ATOM 508 O ARG A 29 -2.607 0.124 3.825 1.00 0.00 O ATOM 509 CB ARG A 29 -2.352 -0.083 1.012 1.00 0.00 C ATOM 510 CG ARG A 29 -1.922 -0.365 -0.428 1.00 0.00 C ATOM 511 CD ARG A 29 -0.516 0.191 -0.666 1.00 0.00 C ATOM 512 NE ARG A 29 -0.340 1.449 0.050 1.00 0.00 N ATOM 513 CZ ARG A 29 -0.869 2.577 -0.409 1.00 0.00 C ATOM 514 NH1 ARG A 29 -1.536 2.573 -1.531 1.00 0.00 N ATOM 515 NH2 ARG A 29 -0.715 3.688 0.257 1.00 0.00 N ATOM 0 H ARG A 29 -2.285 -2.522 0.723 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.551 -0.654 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.424 -0.250 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.165 0.962 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.936 -1.438 -0.618 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.626 0.091 -1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.229 -0.532 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.355 0.347 -1.733 1.00 0.00 H new ATOM 0 HE ARG A 29 0.198 1.463 0.917 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.650 1.704 -2.053 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.943 3.438 -1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.188 3.690 1.130 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.121 4.555 -0.096 1.00 0.00 H new ATOM 529 N LYS A 30 -2.400 -2.110 3.966 1.00 0.00 N ATOM 530 CA LYS A 30 -3.026 -2.170 5.284 1.00 0.00 C ATOM 531 C LYS A 30 -2.538 -3.385 6.066 1.00 0.00 C ATOM 532 O LYS A 30 -2.371 -3.323 7.284 1.00 0.00 O ATOM 533 CB LYS A 30 -4.551 -2.235 5.147 1.00 0.00 C ATOM 534 CG LYS A 30 -4.936 -2.630 3.718 1.00 0.00 C ATOM 535 CD LYS A 30 -4.541 -4.086 3.466 1.00 0.00 C ATOM 536 CE LYS A 30 -5.527 -4.715 2.479 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.253 -6.175 2.366 1.00 0.00 N ATOM 0 H LYS A 30 -2.109 -3.012 3.588 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.747 -1.267 5.826 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.957 -2.959 5.854 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.988 -1.268 5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.008 -2.503 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.436 -1.978 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.528 -4.136 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.542 -4.642 4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.550 -4.551 2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.434 -4.240 1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.199 -6.441 1.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.350 -6.396 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.019 -6.708 2.825 1.00 0.00 H new ATOM 551 N THR A 31 -2.312 -4.488 5.362 1.00 0.00 N ATOM 552 CA THR A 31 -1.845 -5.707 6.010 1.00 0.00 C ATOM 553 C THR A 31 -0.501 -5.462 6.682 1.00 0.00 C ATOM 554 O THR A 31 -0.371 -5.594 7.899 1.00 0.00 O ATOM 555 CB THR A 31 -1.712 -6.833 4.983 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.488 -6.519 3.835 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.211 -8.142 5.597 1.00 0.00 C ATOM 0 H THR A 31 -2.443 -4.564 4.353 1.00 0.00 H new ATOM 0 HA THR A 31 -2.573 -6.000 6.766 1.00 0.00 H new ATOM 0 HB THR A 31 -0.667 -6.943 4.695 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.402 -7.239 3.175 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.117 -8.946 4.867 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.615 -8.381 6.478 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.257 -8.034 5.885 1.00 0.00 H new ATOM 565 N CYS A 32 0.493 -5.090 5.885 1.00 0.00 N ATOM 566 CA CYS A 32 1.820 -4.815 6.418 1.00 0.00 C ATOM 567 C CYS A 32 1.765 -3.617 7.356 1.00 0.00 C ATOM 568 O CYS A 32 2.794 -3.138 7.830 1.00 0.00 O ATOM 569 CB CYS A 32 2.792 -4.519 5.274 1.00 0.00 C ATOM 570 SG CYS A 32 4.085 -5.781 5.242 1.00 0.00 S ATOM 0 H CYS A 32 0.406 -4.973 4.875 1.00 0.00 H new ATOM 0 HA CYS A 32 2.165 -5.690 6.968 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.259 -4.505 4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.235 -3.532 5.405 1.00 0.00 H new ATOM 575 N GLY A 33 0.555 -3.130 7.610 1.00 0.00 N ATOM 576 CA GLY A 33 0.380 -1.977 8.481 1.00 0.00 C ATOM 577 C GLY A 33 1.141 -0.780 7.925 1.00 0.00 C ATOM 578 O GLY A 33 1.558 0.105 8.671 1.00 0.00 O ATOM 0 H GLY A 33 -0.310 -3.512 7.229 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.679 -1.735 8.569 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.738 -2.211 9.484 1.00 0.00 H new ATOM 582 N THR A 34 1.318 -0.766 6.607 1.00 0.00 N ATOM 583 CA THR A 34 2.035 0.325 5.956 1.00 0.00 C ATOM 584 C THR A 34 1.170 1.581 5.916 1.00 0.00 C ATOM 585 O THR A 34 1.680 2.694 5.798 1.00 0.00 O ATOM 586 CB THR A 34 2.442 -0.076 4.532 1.00 0.00 C ATOM 587 OG1 THR A 34 2.536 1.088 3.722 1.00 0.00 O ATOM 588 CG2 THR A 34 1.403 -1.027 3.939 1.00 0.00 C ATOM 0 H THR A 34 0.978 -1.490 5.974 1.00 0.00 H new ATOM 0 HA THR A 34 2.936 0.536 6.533 1.00 0.00 H new ATOM 0 HB THR A 34 3.408 -0.580 4.565 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.019 0.874 2.896 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.700 -1.306 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.334 -1.922 4.557 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.432 -0.532 3.908 1.00 0.00 H new ATOM 596 N CYS A 35 -0.142 1.393 6.024 1.00 0.00 N ATOM 597 CA CYS A 35 -1.068 2.519 6.008 1.00 0.00 C ATOM 598 C CYS A 35 -2.386 2.135 6.672 1.00 0.00 C ATOM 599 O CYS A 35 -2.947 1.078 6.384 1.00 0.00 O ATOM 600 CB CYS A 35 -1.330 2.966 4.570 1.00 0.00 C ATOM 601 SG CYS A 35 -2.572 4.283 4.571 1.00 0.00 S ATOM 0 H CYS A 35 -0.584 0.479 6.123 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.618 3.341 6.564 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.406 3.322 4.113 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.677 2.123 3.972 1.00 0.00 H new HETATM 606 N NH2 A 36 -2.917 2.938 7.552 1.00 0.00 N TER 609 NH2 A 36