USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, 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 HN2 : A 21 NLE N : A 20 SER C :(H bumps) 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+ -123:sc= -1.56! (180deg=-3.17!) USER MOD Set 1.2: A 31 THR OG1 : rot 152:sc= 0.148 USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -0.22 F(o=-5.7!,f=0.5) USER MOD Set 2.2: A 20 SER OG : rot 160:sc= 1.1 USER MOD Set 2.3: A 23 TYR OH : rot 180:sc= -0.382 USER MOD Single : A 0 PFX N :NH3+ 173:sc= -0.523 (180deg=-0.937) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 39:sc= 0.966 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -1.08 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.478 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -15.6! C(o=-16!,f=-22!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -149:sc= 0.0318 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 -5.528 14.895 4.398 1.00 0.00 C HETATM 2 N PFX A 0 -4.490 15.777 5.003 1.00 0.00 N HETATM 3 CB PFX A 0 -6.055 15.536 3.111 1.00 0.00 C HETATM 4 CG PFX A 0 -4.907 16.145 2.342 1.00 0.00 C HETATM 5 CD1 PFX A 0 -4.687 17.525 2.384 1.00 0.00 C HETATM 6 CD2 PFX A 0 -4.062 15.328 1.585 1.00 0.00 C HETATM 7 CE1 PFX A 0 -3.623 18.088 1.670 1.00 0.00 C HETATM 8 CE2 PFX A 0 -2.998 15.890 0.870 1.00 0.00 C HETATM 9 CZ PFX A 0 -2.772 17.273 0.909 1.00 0.00 C HETATM 10 PZ PFX A 0 -1.425 17.981 0.006 1.00 0.00 P HETATM 11 O1P PFX A 0 -2.018 18.869 -1.089 1.00 0.00 O HETATM 12 O2P PFX A 0 -0.611 16.832 -0.590 1.00 0.00 O HETATM 13 O3P PFX A 0 -0.587 18.801 0.990 1.00 0.00 O HETATM 14 CO PFX A 0 -4.914 13.534 4.089 1.00 0.00 C HETATM 15 OC PFX A 0 -5.552 12.681 3.472 1.00 0.00 O HETATM 16 NH PFX A 0 -3.652 13.362 4.463 1.00 0.00 N HETATM 17 C1 PFX A 0 -3.014 12.053 4.389 1.00 0.00 C HETATM 18 C2 PFX A 0 -2.775 11.661 2.930 1.00 0.00 C HETATM 19 O3 PFX A 0 -1.866 10.520 2.875 1.00 0.00 O HETATM 20 C4 PFX A 0 -2.604 9.260 2.909 1.00 0.00 C HETATM 21 C5 PFX A 0 -3.418 9.111 1.621 1.00 0.00 C HETATM 22 O6 PFX A 0 -4.817 9.435 1.888 1.00 0.00 O HETATM 23 C7 PFX A 0 -5.512 9.802 0.658 1.00 0.00 C HETATM 24 C PFX A 0 -5.630 8.576 -0.242 1.00 0.00 C HETATM 25 O PFX A 0 -5.555 7.442 0.230 1.00 0.00 O HETATM 0 HNH PFX A 0 -3.119 14.160 4.808 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -2.342 15.249 0.280 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -3.455 19.164 1.705 1.00 0.00 H new HETATM 0 HD2 PFX A 0 -4.232 14.252 1.552 1.00 0.00 H new HETATM 0 HD1 PFX A 0 -5.345 18.163 2.974 1.00 0.00 H new HETATM 0 HA PFX A 0 -6.355 14.766 5.096 1.00 0.00 H new HETATM 0 H3N PFX A 0 -4.222 15.411 5.917 1.00 0.00 H new HETATM 0 H2N PFX A 0 -3.671 15.805 4.395 1.00 0.00 H new HETATM 0 H2B PFX A 0 -6.559 14.787 2.500 1.00 0.00 H new HETATM 0 H27 PFX A 0 -6.503 10.193 0.890 1.00 0.00 H new HETATM 0 H25 PFX A 0 -3.022 9.771 0.849 1.00 0.00 H new HETATM 0 H24 PFX A 0 -1.913 8.424 3.014 1.00 0.00 H new HETATM 0 H22 PFX A 0 -3.721 11.409 2.450 1.00 0.00 H new HETATM 0 H21 PFX A 0 -2.067 12.072 4.928 1.00 0.00 H new HETATM 0 H1N PFX A 0 -4.865 16.719 5.112 1.00 0.00 H new HETATM 0 H1B PFX A 0 -6.793 16.302 3.350 1.00 0.00 H new HETATM 0 H17 PFX A 0 -4.969 10.594 0.143 1.00 0.00 H new HETATM 0 H15 PFX A 0 -3.336 8.092 1.242 1.00 0.00 H new HETATM 0 H14 PFX A 0 -3.266 9.237 3.775 1.00 0.00 H new HETATM 0 H12 PFX A 0 -2.353 12.503 2.381 1.00 0.00 H new HETATM 0 H11 PFX A 0 -3.642 11.307 4.875 1.00 0.00 H new ATOM 47 N ARG A 1 -5.732 8.810 -1.545 1.00 0.00 N ATOM 48 CA ARG A 1 -5.761 7.715 -2.508 1.00 0.00 C ATOM 49 C ARG A 1 -4.423 6.980 -2.521 1.00 0.00 C ATOM 50 O ARG A 1 -3.638 7.086 -1.579 1.00 0.00 O ATOM 51 CB ARG A 1 -6.067 8.260 -3.905 1.00 0.00 C ATOM 52 CG ARG A 1 -7.541 8.016 -4.233 1.00 0.00 C ATOM 53 CD ARG A 1 -8.416 8.789 -3.245 1.00 0.00 C ATOM 54 NE ARG A 1 -7.933 10.159 -3.109 1.00 0.00 N ATOM 55 CZ ARG A 1 -8.558 11.033 -2.327 1.00 0.00 C ATOM 56 NH1 ARG A 1 -9.616 10.669 -1.657 1.00 0.00 N ATOM 57 NH2 ARG A 1 -8.112 12.256 -2.226 1.00 0.00 N ATOM 0 H ARG A 1 -5.796 9.741 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.542 7.013 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.845 9.326 -3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.433 7.772 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.756 8.335 -5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.766 6.951 -4.178 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.450 8.793 -3.590 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.405 8.294 -2.274 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.102 10.451 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.964 9.713 -1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.095 11.340 -1.057 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.283 12.541 -2.748 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.592 12.926 -1.626 1.00 0.00 H new ATOM 71 N SER A 2 -4.171 6.235 -3.591 1.00 0.00 N ATOM 72 CA SER A 2 -2.926 5.486 -3.713 1.00 0.00 C ATOM 73 C SER A 2 -2.864 4.386 -2.660 1.00 0.00 C ATOM 74 O SER A 2 -2.021 3.491 -2.730 1.00 0.00 O ATOM 75 CB SER A 2 -1.730 6.422 -3.544 1.00 0.00 C ATOM 76 OG SER A 2 -0.612 5.886 -4.240 1.00 0.00 O ATOM 0 H SER A 2 -4.807 6.134 -4.382 1.00 0.00 H new ATOM 0 HA SER A 2 -2.892 5.033 -4.704 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.972 7.413 -3.929 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.492 6.540 -2.487 1.00 0.00 H new ATOM 0 HG SER A 2 0.157 6.485 -4.135 1.00 0.00 H new ATOM 82 N CYS A 3 -3.764 4.458 -1.690 1.00 0.00 N ATOM 83 CA CYS A 3 -3.807 3.462 -0.630 1.00 0.00 C ATOM 84 C CYS A 3 -5.038 2.569 -0.790 1.00 0.00 C ATOM 85 O CYS A 3 -6.121 2.910 -0.320 1.00 0.00 O ATOM 86 CB CYS A 3 -3.838 4.148 0.730 1.00 0.00 C ATOM 87 SG CYS A 3 -2.155 4.242 1.390 1.00 0.00 S ATOM 0 H CYS A 3 -4.470 5.191 -1.615 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.912 2.843 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.261 5.148 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.479 3.594 1.415 1.00 0.00 H new ATOM 92 N ILE A 4 -4.859 1.424 -1.450 1.00 0.00 N ATOM 93 CA ILE A 4 -5.959 0.487 -1.660 1.00 0.00 C ATOM 94 C ILE A 4 -5.426 -0.839 -2.190 1.00 0.00 C ATOM 95 O ILE A 4 -4.515 -0.863 -3.020 1.00 0.00 O ATOM 96 CB ILE A 4 -6.978 1.063 -2.650 1.00 0.00 C ATOM 97 CG1 ILE A 4 -6.241 1.744 -3.800 1.00 0.00 C ATOM 98 CG2 ILE A 4 -7.873 2.090 -1.950 1.00 0.00 C ATOM 99 CD1 ILE A 4 -7.212 1.964 -4.960 1.00 0.00 C ATOM 0 H ILE A 4 -3.967 1.126 -1.846 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.453 0.321 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.596 0.251 -3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -5.829 2.697 -3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.402 1.129 -4.124 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.592 2.492 -2.663 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.406 1.609 -1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.259 2.901 -1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.690 2.450 -5.784 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.603 1.003 -5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.037 2.596 -4.630 1.00 0.00 H new ATOM 111 N ASP A 5 -5.999 -1.938 -1.710 1.00 0.00 N ATOM 112 CA ASP A 5 -5.570 -3.262 -2.150 1.00 0.00 C ATOM 113 C ASP A 5 -6.454 -3.771 -3.280 1.00 0.00 C ATOM 114 O ASP A 5 -7.532 -3.230 -3.530 1.00 0.00 O ATOM 115 CB ASP A 5 -5.625 -4.243 -0.980 1.00 0.00 C ATOM 116 CG ASP A 5 -7.020 -4.238 -0.360 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.359 -3.258 0.272 1.00 0.00 O ATOM 118 OD2 ASP A 5 -7.729 -5.214 -0.550 1.00 0.00 O ATOM 0 H ASP A 5 -6.754 -1.940 -1.024 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.546 -3.184 -2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.374 -5.247 -1.324 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.883 -3.969 -0.230 1.00 0.00 H new ATOM 123 N THR A 6 -5.992 -4.816 -3.960 1.00 0.00 N ATOM 124 CA THR A 6 -6.749 -5.395 -5.060 1.00 0.00 C ATOM 125 C THR A 6 -6.610 -6.915 -5.060 1.00 0.00 C ATOM 126 O THR A 6 -7.052 -7.585 -6.000 1.00 0.00 O ATOM 127 CB THR A 6 -6.250 -4.829 -6.390 1.00 0.00 C ATOM 128 OG1 THR A 6 -6.230 -5.863 -7.370 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.840 -4.262 -6.210 1.00 0.00 C ATOM 0 H THR A 6 -5.102 -5.276 -3.769 1.00 0.00 H new ATOM 0 HA THR A 6 -7.801 -5.139 -4.932 1.00 0.00 H new ATOM 0 HB THR A 6 -6.918 -4.033 -6.719 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.015 -6.439 -7.254 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.486 -3.859 -7.159 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.860 -3.468 -5.463 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.169 -5.054 -5.879 1.00 0.00 H new ATOM 137 N ILE A 7 -5.995 -7.451 -4.010 1.00 0.00 N ATOM 138 CA ILE A 7 -5.806 -8.894 -3.910 1.00 0.00 C ATOM 139 C ILE A 7 -6.086 -9.367 -2.490 1.00 0.00 C ATOM 140 O ILE A 7 -5.922 -8.613 -1.530 1.00 0.00 O ATOM 141 CB ILE A 7 -4.376 -9.264 -4.300 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.402 -8.251 -3.700 1.00 0.00 C ATOM 143 CG2 ILE A 7 -4.245 -9.245 -5.830 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.191 -8.987 -3.120 1.00 0.00 C ATOM 0 H ILE A 7 -5.623 -6.916 -3.225 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.503 -9.382 -4.591 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.144 -10.260 -3.922 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.079 -7.544 -4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.897 -7.673 -2.920 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.225 -9.509 -6.111 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.939 -9.965 -6.264 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.478 -8.247 -6.203 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.496 -8.264 -2.692 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.522 -9.676 -2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.691 -9.546 -3.911 1.00 0.00 H new ATOM 156 N PRO A 8 -6.506 -10.593 -2.340 1.00 0.00 N ATOM 157 CA PRO A 8 -6.821 -11.185 -1.010 1.00 0.00 C ATOM 158 C PRO A 8 -5.573 -11.351 -0.150 1.00 0.00 C ATOM 159 O PRO A 8 -4.503 -11.699 -0.650 1.00 0.00 O ATOM 160 CB PRO A 8 -7.442 -12.543 -1.340 1.00 0.00 C ATOM 161 CG PRO A 8 -6.961 -12.879 -2.710 1.00 0.00 C ATOM 162 CD PRO A 8 -6.727 -11.551 -3.430 1.00 0.00 C ATOM 0 HA PRO A 8 -7.486 -10.546 -0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.134 -13.301 -0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.530 -12.495 -1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.041 -13.463 -2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.696 -13.483 -3.241 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.866 -11.604 -4.096 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.585 -11.271 -4.040 1.00 0.00 H new ATOM 170 N LYS A 9 -5.719 -11.097 1.140 1.00 0.00 N ATOM 171 CA LYS A 9 -4.596 -11.218 2.060 1.00 0.00 C ATOM 172 C LYS A 9 -4.101 -12.659 2.120 1.00 0.00 C ATOM 173 O LYS A 9 -3.208 -12.988 2.900 1.00 0.00 O ATOM 174 CB LYS A 9 -4.999 -10.750 3.468 1.00 0.00 C ATOM 175 CG LYS A 9 -6.467 -11.094 3.740 1.00 0.00 C ATOM 176 CD LYS A 9 -6.720 -12.570 3.420 1.00 0.00 C ATOM 177 CE LYS A 9 -8.072 -12.997 4.000 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.129 -12.846 2.960 1.00 0.00 N ATOM 0 H LYS A 9 -6.596 -10.808 1.573 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.790 -10.583 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.362 -11.226 4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.847 -9.674 3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.711 -10.891 4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.117 -10.464 3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.710 -12.726 2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.923 -13.185 3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.024 -14.032 4.338 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.315 -12.389 4.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.047 -13.136 3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.180 -11.852 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.899 -13.445 2.141 1.00 0.00 H new ATOM 192 N SER A 10 -4.678 -13.512 1.280 1.00 0.00 N ATOM 193 CA SER A 10 -4.277 -14.914 1.240 1.00 0.00 C ATOM 194 C SER A 10 -2.908 -15.043 0.580 1.00 0.00 C ATOM 195 O SER A 10 -2.168 -15.992 0.840 1.00 0.00 O ATOM 196 CB SER A 10 -5.302 -15.730 0.450 1.00 0.00 C ATOM 197 OG SER A 10 -6.572 -15.097 0.540 1.00 0.00 O ATOM 0 H SER A 10 -5.417 -13.261 0.624 1.00 0.00 H new ATOM 0 HA SER A 10 -4.225 -15.294 2.260 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.995 -15.810 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.359 -16.745 0.844 1.00 0.00 H new ATOM 0 HG SER A 10 -7.232 -15.615 0.034 1.00 0.00 H new ATOM 203 N ARG A 11 -2.579 -14.076 -0.260 1.00 0.00 N ATOM 204 CA ARG A 11 -1.295 -14.079 -0.950 1.00 0.00 C ATOM 205 C ARG A 11 -0.262 -13.292 -0.150 1.00 0.00 C ATOM 206 O ARG A 11 0.935 -13.357 -0.430 1.00 0.00 O ATOM 207 CB ARG A 11 -1.449 -13.454 -2.340 1.00 0.00 C ATOM 208 CG ARG A 11 -2.272 -14.383 -3.240 1.00 0.00 C ATOM 209 CD ARG A 11 -1.793 -14.254 -4.680 1.00 0.00 C ATOM 210 NE ARG A 11 -1.458 -12.866 -4.980 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.456 -12.559 -5.800 1.00 0.00 C ATOM 212 NH1 ARG A 11 0.246 -13.507 -6.350 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.177 -11.309 -6.050 1.00 0.00 N ATOM 0 H ARG A 11 -3.179 -13.281 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.956 -15.110 -1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.938 -12.483 -2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.468 -13.281 -2.781 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.172 -15.415 -2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.330 -14.128 -3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.921 -14.888 -4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.569 -14.603 -5.361 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.002 -12.117 -4.553 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.028 -14.484 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.014 -13.273 -6.979 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.727 -10.567 -5.617 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.591 -11.074 -6.679 1.00 0.00 H new ATOM 227 N CYS A 12 -0.739 -12.549 0.830 1.00 0.00 N ATOM 228 CA CYS A 12 0.147 -11.750 1.670 1.00 0.00 C ATOM 229 C CYS A 12 0.794 -12.613 2.750 1.00 0.00 C ATOM 230 O CYS A 12 0.203 -12.857 3.800 1.00 0.00 O ATOM 231 CB CYS A 12 -0.643 -10.616 2.330 1.00 0.00 C ATOM 232 SG CYS A 12 0.430 -9.173 2.530 1.00 0.00 S ATOM 0 H CYS A 12 -1.729 -12.479 1.067 1.00 0.00 H new ATOM 0 HA CYS A 12 0.931 -11.332 1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.508 -10.358 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.022 -10.938 3.300 1.00 0.00 H new ATOM 237 N THR A 13 2.012 -13.071 2.480 1.00 0.00 N ATOM 238 CA THR A 13 2.731 -13.905 3.430 1.00 0.00 C ATOM 239 C THR A 13 3.837 -13.105 4.120 1.00 0.00 C ATOM 240 O THR A 13 4.270 -12.070 3.610 1.00 0.00 O ATOM 241 CB THR A 13 3.340 -15.113 2.720 1.00 0.00 C ATOM 242 OG1 THR A 13 4.633 -14.772 2.240 1.00 0.00 O ATOM 243 CG2 THR A 13 2.448 -15.519 1.550 1.00 0.00 C ATOM 0 H THR A 13 2.518 -12.879 1.615 1.00 0.00 H new ATOM 0 HA THR A 13 2.023 -14.250 4.183 1.00 0.00 H new ATOM 0 HB THR A 13 3.420 -15.947 3.418 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.027 -15.545 1.785 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.882 -16.381 1.043 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.456 -15.778 1.921 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.367 -14.688 0.849 1.00 0.00 H new ATOM 251 N ALA A 14 4.289 -13.591 5.270 1.00 0.00 N ATOM 252 CA ALA A 14 5.345 -12.912 6.010 1.00 0.00 C ATOM 253 C ALA A 14 6.641 -12.906 5.210 1.00 0.00 C ATOM 254 O ALA A 14 7.704 -12.571 5.730 1.00 0.00 O ATOM 255 CB ALA A 14 5.574 -13.612 7.350 1.00 0.00 C ATOM 0 H ALA A 14 3.944 -14.446 5.707 1.00 0.00 H new ATOM 0 HA ALA A 14 5.036 -11.882 6.186 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.365 -13.099 7.898 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.654 -13.589 7.934 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.867 -14.647 7.174 1.00 0.00 H new ATOM 261 N PHE A 15 6.543 -13.276 3.940 1.00 0.00 N ATOM 262 CA PHE A 15 7.714 -13.310 3.070 1.00 0.00 C ATOM 263 C PHE A 15 7.491 -12.420 1.840 1.00 0.00 C ATOM 264 O PHE A 15 8.440 -11.889 1.270 1.00 0.00 O ATOM 265 CB PHE A 15 7.995 -14.755 2.630 1.00 0.00 C ATOM 266 CG PHE A 15 8.434 -14.790 1.190 1.00 0.00 C ATOM 267 CD1 PHE A 15 7.503 -14.545 0.170 1.00 0.00 C ATOM 268 CD2 PHE A 15 9.768 -15.062 0.860 1.00 0.00 C ATOM 269 CE1 PHE A 15 7.906 -14.573 -1.160 1.00 0.00 C ATOM 270 CE2 PHE A 15 10.171 -15.090 -0.470 1.00 0.00 C ATOM 271 CZ PHE A 15 9.240 -14.845 -1.480 1.00 0.00 C ATOM 0 H PHE A 15 5.671 -13.555 3.490 1.00 0.00 H new ATOM 0 HA PHE A 15 8.574 -12.931 3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.768 -15.191 3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.099 -15.362 2.758 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.473 -14.335 0.418 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.487 -15.251 1.643 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.189 -14.385 -1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.200 -15.300 -0.721 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.551 -14.866 -2.514 1.00 0.00 H new ATOM 281 N GLN A 16 6.228 -12.264 1.460 1.00 0.00 N ATOM 282 CA GLN A 16 5.890 -11.437 0.300 1.00 0.00 C ATOM 283 C GLN A 16 6.108 -9.961 0.630 1.00 0.00 C ATOM 284 O GLN A 16 6.618 -9.202 -0.190 1.00 0.00 O ATOM 285 CB GLN A 16 4.431 -11.666 -0.080 1.00 0.00 C ATOM 286 CG GLN A 16 4.362 -12.697 -1.210 1.00 0.00 C ATOM 287 CD GLN A 16 4.573 -12.014 -2.560 1.00 0.00 C ATOM 288 OE1 GLN A 16 5.786 -11.817 -3.000 1.00 0.00 O flip ATOM 289 NE2 GLN A 16 3.606 -11.650 -3.230 1.00 0.00 N flip ATOM 0 H GLN A 16 5.429 -12.691 1.928 1.00 0.00 H new ATOM 0 HA GLN A 16 6.532 -11.713 -0.536 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.868 -12.018 0.785 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.974 -10.729 -0.398 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.122 -13.464 -1.059 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.395 -13.199 -1.195 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.659 -11.805 -2.885 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.752 -11.194 -4.130 1.00 0.00 H new ATOM 298 N CYS A 17 5.722 -9.566 1.840 1.00 0.00 N ATOM 299 CA CYS A 17 5.882 -8.181 2.270 1.00 0.00 C ATOM 300 C CYS A 17 7.307 -7.943 2.770 1.00 0.00 C ATOM 301 O CYS A 17 7.617 -6.888 3.320 1.00 0.00 O ATOM 302 CB CYS A 17 4.890 -7.868 3.390 1.00 0.00 C ATOM 303 SG CYS A 17 4.340 -6.150 3.260 1.00 0.00 S ATOM 0 H CYS A 17 5.299 -10.181 2.536 1.00 0.00 H new ATOM 0 HA CYS A 17 5.689 -7.527 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.033 -8.539 3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.358 -8.037 4.360 1.00 0.00 H new ATOM 308 N LYS A 18 8.167 -8.935 2.560 1.00 0.00 N ATOM 309 CA LYS A 18 9.561 -8.831 2.980 1.00 0.00 C ATOM 310 C LYS A 18 10.481 -8.834 1.770 1.00 0.00 C ATOM 311 O LYS A 18 11.573 -8.266 1.800 1.00 0.00 O ATOM 312 CB LYS A 18 9.920 -10.007 3.900 1.00 0.00 C ATOM 313 CG LYS A 18 10.584 -9.490 5.180 1.00 0.00 C ATOM 314 CD LYS A 18 9.510 -9.103 6.200 1.00 0.00 C ATOM 315 CE LYS A 18 10.125 -9.068 7.600 1.00 0.00 C ATOM 316 NZ LYS A 18 9.955 -10.399 8.250 1.00 0.00 N ATOM 0 H LYS A 18 7.926 -9.815 2.104 1.00 0.00 H new ATOM 0 HA LYS A 18 9.691 -7.894 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.021 -10.571 4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.593 -10.691 3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.236 -10.257 5.598 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.211 -8.628 4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.091 -8.128 5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.689 -9.820 6.170 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.183 -8.814 7.538 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.646 -8.294 8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.373 -10.376 9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.942 -10.623 8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.431 -11.127 7.680 1.00 0.00 H new ATOM 330 N HIS A 19 10.031 -9.479 0.690 1.00 0.00 N ATOM 331 CA HIS A 19 10.819 -9.554 -0.520 1.00 0.00 C ATOM 332 C HIS A 19 10.206 -8.675 -1.610 1.00 0.00 C ATOM 333 O HIS A 19 10.914 -8.150 -2.470 1.00 0.00 O ATOM 334 CB HIS A 19 10.884 -11.001 -1.010 1.00 0.00 C ATOM 335 CG HIS A 19 11.272 -11.906 0.120 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.801 -11.716 1.410 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.080 -13.015 0.170 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.324 -12.687 2.180 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.112 -13.505 1.470 1.00 0.00 N ATOM 0 H HIS A 19 9.128 -9.951 0.639 1.00 0.00 H new ATOM 0 HA HIS A 19 11.826 -9.198 -0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.917 -11.302 -1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.607 -11.087 -1.821 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.609 -13.440 -0.670 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.133 -12.794 3.238 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.627 -14.317 1.812 1.00 0.00 H new ATOM 348 N SER A 20 8.886 -8.524 -1.570 1.00 0.00 N ATOM 349 CA SER A 20 8.188 -7.711 -2.560 1.00 0.00 C ATOM 350 C SER A 20 7.745 -6.382 -1.950 1.00 0.00 C ATOM 351 O SER A 20 6.911 -6.349 -1.050 1.00 0.00 O ATOM 352 CB SER A 20 6.963 -8.463 -3.080 1.00 0.00 C ATOM 353 OG SER A 20 7.264 -9.849 -3.160 1.00 0.00 O ATOM 0 H SER A 20 8.281 -8.951 -0.868 1.00 0.00 H new ATOM 0 HA SER A 20 8.873 -7.511 -3.384 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.113 -8.301 -2.417 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.678 -8.083 -4.061 1.00 0.00 H new ATOM 0 HG SER A 20 6.431 -10.364 -3.182 1.00 0.00 H new HETATM 359 N NLE A 21 8.300 -5.289 -2.460 1.00 0.00 N HETATM 360 CA NLE A 21 7.943 -3.963 -1.970 1.00 0.00 C HETATM 361 C NLE A 21 6.505 -3.636 -2.360 1.00 0.00 C HETATM 362 O NLE A 21 5.740 -3.085 -1.570 1.00 0.00 O HETATM 363 CB NLE A 21 8.889 -2.915 -2.570 1.00 0.00 C HETATM 364 CG NLE A 21 9.446 -2.020 -1.460 1.00 0.00 C HETATM 365 CD NLE A 21 10.713 -2.654 -0.880 1.00 0.00 C HETATM 366 CE NLE A 21 11.945 -2.048 -1.550 1.00 0.00 C HETATM 0 HG3 NLE A 21 9.671 -1.029 -1.855 1.00 0.00 H new HETATM 0 HG2 NLE A 21 8.701 -1.889 -0.676 1.00 0.00 H new HETATM 0 HE3 NLE A 21 11.905 -2.237 -2.623 1.00 0.00 H new HETATM 0 HE2 NLE A 21 11.965 -0.973 -1.371 1.00 0.00 H new HETATM 0 HE1 NLE A 21 12.845 -2.501 -1.135 1.00 0.00 H new HETATM 0 HD3 NLE A 21 10.754 -2.488 0.197 1.00 0.00 H new HETATM 0 HD2 NLE A 21 10.696 -3.733 -1.036 1.00 0.00 H new HETATM 0 HB3 NLE A 21 9.706 -3.409 -3.096 1.00 0.00 H new HETATM 0 HB2 NLE A 21 8.357 -2.310 -3.304 1.00 0.00 H new HETATM 0 HA NLE A 21 8.033 -3.950 -0.884 1.00 0.00 H new ATOM 378 N LYS A 22 6.148 -3.989 -3.590 1.00 0.00 N ATOM 379 CA LYS A 22 4.802 -3.746 -4.100 1.00 0.00 C ATOM 380 C LYS A 22 3.746 -4.194 -3.100 1.00 0.00 C ATOM 381 O LYS A 22 2.551 -3.994 -3.310 1.00 0.00 O ATOM 382 CB LYS A 22 4.613 -4.507 -5.410 1.00 0.00 C ATOM 383 CG LYS A 22 5.567 -5.709 -5.440 1.00 0.00 C ATOM 384 CD LYS A 22 4.996 -6.821 -6.320 1.00 0.00 C ATOM 385 CE LYS A 22 5.446 -6.607 -7.770 1.00 0.00 C ATOM 386 NZ LYS A 22 6.785 -7.231 -7.970 1.00 0.00 N ATOM 0 H LYS A 22 6.773 -4.445 -4.254 1.00 0.00 H new ATOM 0 HA LYS A 22 4.685 -2.675 -4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.581 -4.845 -5.502 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.810 -3.850 -6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.540 -5.399 -5.820 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.724 -6.082 -4.428 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.336 -7.793 -5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.908 -6.822 -6.262 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.722 -7.046 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.492 -5.541 -7.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.092 -7.087 -8.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.472 -6.792 -7.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.726 -8.250 -7.772 1.00 0.00 H new ATOM 400 N TYR A 23 4.187 -4.799 -2.000 1.00 0.00 N ATOM 401 CA TYR A 23 3.258 -5.260 -0.980 1.00 0.00 C ATOM 402 C TYR A 23 3.255 -4.294 0.190 1.00 0.00 C ATOM 403 O TYR A 23 2.229 -4.093 0.840 1.00 0.00 O ATOM 404 CB TYR A 23 3.647 -6.662 -0.510 1.00 0.00 C ATOM 405 CG TYR A 23 2.907 -7.691 -1.330 1.00 0.00 C ATOM 406 CD1 TYR A 23 2.947 -7.627 -2.730 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.182 -8.707 -0.700 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.262 -8.578 -3.500 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.497 -9.658 -1.460 1.00 0.00 C ATOM 410 CZ TYR A 23 1.537 -9.595 -2.860 1.00 0.00 C ATOM 411 OH TYR A 23 0.861 -10.533 -3.620 1.00 0.00 O ATOM 0 H TYR A 23 5.170 -4.979 -1.796 1.00 0.00 H new ATOM 0 HA TYR A 23 2.255 -5.301 -1.405 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.723 -6.806 -0.611 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.407 -6.783 0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.507 -6.843 -3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.151 -8.757 0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.292 -8.528 -4.578 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.937 -10.441 -0.970 1.00 0.00 H new ATOM 0 HH TYR A 23 0.409 -11.170 -3.028 1.00 0.00 H new ATOM 421 N ARG A 24 4.411 -3.697 0.460 1.00 0.00 N ATOM 422 CA ARG A 24 4.536 -2.754 1.570 1.00 0.00 C ATOM 423 C ARG A 24 4.067 -1.358 1.170 1.00 0.00 C ATOM 424 O ARG A 24 4.282 -0.397 1.900 1.00 0.00 O ATOM 425 CB ARG A 24 5.995 -2.678 2.030 1.00 0.00 C ATOM 426 CG ARG A 24 6.437 -4.041 2.560 1.00 0.00 C ATOM 427 CD ARG A 24 7.966 -4.125 2.560 1.00 0.00 C ATOM 428 NE ARG A 24 8.408 -5.173 1.650 1.00 0.00 N ATOM 429 CZ ARG A 24 9.668 -5.234 1.230 1.00 0.00 C ATOM 430 NH1 ARG A 24 10.537 -4.353 1.640 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.036 -6.177 0.400 1.00 0.00 N ATOM 0 H ARG A 24 5.270 -3.846 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 24 3.905 -3.114 2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.633 -2.375 1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.103 -1.922 2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.055 -4.190 3.570 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.020 -4.835 1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.391 -3.168 2.259 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.327 -4.331 3.568 1.00 0.00 H new ATOM 0 HE ARG A 24 7.739 -5.873 1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.251 -3.616 2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.503 -4.401 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.356 -6.865 0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.003 -6.224 0.078 1.00 0.00 H new ATOM 445 N LEU A 25 3.429 -1.239 0.000 1.00 0.00 N ATOM 446 CA LEU A 25 2.959 0.072 -0.430 1.00 0.00 C ATOM 447 C LEU A 25 2.173 0.000 -1.740 1.00 0.00 C ATOM 448 O LEU A 25 2.351 0.841 -2.620 1.00 0.00 O ATOM 449 CB LEU A 25 4.153 1.008 -0.610 1.00 0.00 C ATOM 450 CG LEU A 25 4.999 0.548 -1.810 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.123 1.691 -2.820 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.397 0.151 -1.320 1.00 0.00 C ATOM 0 H LEU A 25 3.234 -2.007 -0.642 1.00 0.00 H new ATOM 0 HA LEU A 25 2.289 0.451 0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.806 2.029 -0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.761 1.015 0.294 1.00 0.00 H new ATOM 0 HG LEU A 25 4.518 -0.306 -2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.723 1.363 -3.669 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.131 1.980 -3.167 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.604 2.546 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.000 -0.176 -2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.873 1.009 -0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.313 -0.662 -0.599 1.00 0.00 H new ATOM 464 N SER A 26 1.295 -0.988 -1.860 1.00 0.00 N ATOM 465 CA SER A 26 0.490 -1.117 -3.070 1.00 0.00 C ATOM 466 C SER A 26 -0.722 -1.991 -2.810 1.00 0.00 C ATOM 467 O SER A 26 -1.862 -1.529 -2.840 1.00 0.00 O ATOM 468 CB SER A 26 1.322 -1.728 -4.200 1.00 0.00 C ATOM 469 OG SER A 26 1.347 -0.829 -5.300 1.00 0.00 O ATOM 0 H SER A 26 1.123 -1.700 -1.150 1.00 0.00 H new ATOM 0 HA SER A 26 0.158 -0.122 -3.364 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.336 -1.927 -3.854 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.896 -2.684 -4.506 1.00 0.00 H new ATOM 0 HG SER A 26 1.880 -1.215 -6.026 1.00 0.00 H new ATOM 475 N PHE A 27 -0.458 -3.258 -2.540 1.00 0.00 N ATOM 476 CA PHE A 27 -1.524 -4.212 -2.260 1.00 0.00 C ATOM 477 C PHE A 27 -1.645 -4.446 -0.760 1.00 0.00 C ATOM 478 O PHE A 27 -2.672 -4.138 -0.160 1.00 0.00 O ATOM 479 CB PHE A 27 -1.229 -5.520 -2.990 1.00 0.00 C ATOM 480 CG PHE A 27 -0.659 -5.192 -4.350 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.293 -4.241 -5.160 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.502 -5.829 -4.800 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.764 -3.929 -6.420 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.028 -5.517 -6.050 1.00 0.00 C ATOM 485 CZ PHE A 27 0.396 -4.568 -6.860 1.00 0.00 C ATOM 0 H PHE A 27 0.482 -3.652 -2.508 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.474 -3.812 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.523 -6.122 -2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.140 -6.110 -3.093 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.189 -3.748 -4.814 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.991 -6.564 -4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.252 -3.198 -7.047 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.926 -6.008 -6.395 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.807 -4.329 -7.830 1.00 0.00 H new ATOM 495 N CYS A 28 -0.583 -4.971 -0.170 1.00 0.00 N ATOM 496 CA CYS A 28 -0.575 -5.215 1.260 1.00 0.00 C ATOM 497 C CYS A 28 -0.233 -3.927 1.990 1.00 0.00 C ATOM 498 O CYS A 28 0.628 -3.903 2.870 1.00 0.00 O ATOM 499 CB CYS A 28 0.448 -6.297 1.610 1.00 0.00 C ATOM 500 SG CYS A 28 -0.173 -7.910 1.070 1.00 0.00 S ATOM 0 H CYS A 28 0.275 -5.233 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.563 -5.558 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.401 -6.082 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.630 -6.306 2.685 1.00 0.00 H new ATOM 505 N ARG A 29 -0.904 -2.851 1.590 1.00 0.00 N ATOM 506 CA ARG A 29 -0.661 -1.549 2.190 1.00 0.00 C ATOM 507 C ARG A 29 -1.342 -1.411 3.550 1.00 0.00 C ATOM 508 O ARG A 29 -1.418 -0.314 4.110 1.00 0.00 O ATOM 509 CB ARG A 29 -1.188 -0.477 1.250 1.00 0.00 C ATOM 510 CG ARG A 29 -2.491 -0.973 0.620 1.00 0.00 C ATOM 511 CD ARG A 29 -3.386 0.215 0.310 1.00 0.00 C ATOM 512 NE ARG A 29 -3.442 1.126 1.450 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.363 0.987 2.400 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.267 0.053 2.300 1.00 0.00 N ATOM 515 NH2 ARG A 29 -4.364 1.788 3.430 1.00 0.00 N ATOM 0 H ARG A 29 -1.615 -2.857 0.858 1.00 0.00 H new ATOM 0 HA ARG A 29 0.412 -1.437 2.347 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.361 0.451 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.453 -0.259 0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.278 -1.530 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.999 -1.657 1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.009 0.743 -0.566 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.390 -0.133 0.065 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.762 1.883 1.519 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.268 -0.571 1.493 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.973 -0.053 3.028 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.659 2.521 3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.070 1.681 4.158 1.00 0.00 H new ATOM 529 N LYS A 30 -1.834 -2.521 4.090 1.00 0.00 N ATOM 530 CA LYS A 30 -2.504 -2.502 5.390 1.00 0.00 C ATOM 531 C LYS A 30 -1.955 -3.615 6.270 1.00 0.00 C ATOM 532 O LYS A 30 -1.774 -3.441 7.480 1.00 0.00 O ATOM 533 CB LYS A 30 -4.022 -2.700 5.250 1.00 0.00 C ATOM 534 CG LYS A 30 -4.554 -2.008 3.990 1.00 0.00 C ATOM 535 CD LYS A 30 -5.478 -2.969 3.230 1.00 0.00 C ATOM 536 CE LYS A 30 -4.713 -4.244 2.860 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.073 -5.331 3.820 1.00 0.00 N ATOM 0 H LYS A 30 -1.783 -3.441 3.653 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.316 -1.527 5.838 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.251 -3.765 5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.527 -2.300 6.129 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.097 -1.103 4.261 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.725 -1.703 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.343 -3.219 3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.856 -2.487 2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.958 -4.546 1.842 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.639 -4.059 2.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.211 -5.690 4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.718 -4.955 4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.541 -6.106 3.308 1.00 0.00 H new ATOM 551 N THR A 31 -1.684 -4.758 5.650 1.00 0.00 N ATOM 552 CA THR A 31 -1.143 -5.898 6.380 1.00 0.00 C ATOM 553 C THR A 31 0.218 -5.525 6.930 1.00 0.00 C ATOM 554 O THR A 31 0.514 -5.753 8.100 1.00 0.00 O ATOM 555 CB THR A 31 -1.015 -7.109 5.450 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.761 -6.879 4.260 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.554 -8.352 6.160 1.00 0.00 C ATOM 0 H THR A 31 -1.828 -4.919 4.653 1.00 0.00 H new ATOM 0 HA THR A 31 -1.814 -6.159 7.198 1.00 0.00 H new ATOM 0 HB THR A 31 0.033 -7.261 5.193 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.362 -7.384 3.521 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.464 -9.215 5.501 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.980 -8.529 7.070 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.602 -8.199 6.416 1.00 0.00 H new ATOM 565 N CYS A 32 1.034 -4.922 6.080 1.00 0.00 N ATOM 566 CA CYS A 32 2.354 -4.481 6.490 1.00 0.00 C ATOM 567 C CYS A 32 2.211 -3.233 7.340 1.00 0.00 C ATOM 568 O CYS A 32 3.191 -2.553 7.650 1.00 0.00 O ATOM 569 CB CYS A 32 3.217 -4.179 5.260 1.00 0.00 C ATOM 570 SG CYS A 32 4.531 -5.415 5.130 1.00 0.00 S ATOM 0 H CYS A 32 0.805 -4.728 5.105 1.00 0.00 H new ATOM 0 HA CYS A 32 2.839 -5.268 7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.603 -4.189 4.360 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.648 -3.181 5.341 1.00 0.00 H new ATOM 575 N GLY A 33 0.967 -2.939 7.720 1.00 0.00 N ATOM 576 CA GLY A 33 0.676 -1.770 8.530 1.00 0.00 C ATOM 577 C GLY A 33 1.430 -0.558 8.000 1.00 0.00 C ATOM 578 O GLY A 33 1.981 0.224 8.780 1.00 0.00 O ATOM 0 H GLY A 33 0.149 -3.498 7.477 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.396 -1.572 8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.958 -1.958 9.566 1.00 0.00 H new ATOM 582 N THR A 34 1.460 -0.409 6.680 1.00 0.00 N ATOM 583 CA THR A 34 2.170 0.721 6.080 1.00 0.00 C ATOM 584 C THR A 34 1.219 1.889 5.820 1.00 0.00 C ATOM 585 O THR A 34 1.625 3.051 5.860 1.00 0.00 O ATOM 586 CB THR A 34 2.848 0.293 4.780 1.00 0.00 C ATOM 587 OG1 THR A 34 3.473 1.417 4.180 1.00 0.00 O ATOM 588 CG2 THR A 34 1.802 -0.279 3.840 1.00 0.00 C ATOM 0 H THR A 34 1.012 -1.040 6.015 1.00 0.00 H new ATOM 0 HA THR A 34 2.934 1.053 6.783 1.00 0.00 H new ATOM 0 HB THR A 34 3.603 -0.465 4.988 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.468 1.313 3.206 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.279 -0.587 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.326 -1.142 4.307 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.049 0.480 3.628 1.00 0.00 H new ATOM 596 N CYS A 35 -0.044 1.578 5.540 1.00 0.00 N ATOM 597 CA CYS A 35 -1.034 2.620 5.270 1.00 0.00 C ATOM 598 C CYS A 35 -2.232 2.457 6.200 1.00 0.00 C ATOM 599 O CYS A 35 -3.360 2.785 5.830 1.00 0.00 O ATOM 600 CB CYS A 35 -1.497 2.549 3.820 1.00 0.00 C ATOM 601 SG CYS A 35 -2.391 4.066 3.390 1.00 0.00 S ATOM 0 H CYS A 35 -0.404 0.625 5.494 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.572 3.591 5.446 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.639 2.421 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.142 1.682 3.676 1.00 0.00 H new HETATM 606 N NH2 A 36 -2.050 1.967 7.390 1.00 0.00 N TER 609 NH2 A 36