USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 281 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 Set 1.1: A 9 HIS : no HE2:sc= 0.354 K(o=-0.56,f=-7.8!) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.916 K(o=-0.56,f=-1.5!) USER MOD Single : A 1 VAL N :NH3+ 152:sc= -0.0816 (180deg=-0.265) USER MOD Single : A 4 ASN : amide:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00781 USER MOD Single : A 15 LYS NZ :NH3+ 139:sc= -0.0915 (180deg=-0.5) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0531) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= 0.867 (180deg=0.684) USER MOD Single : A 29 ASN : amide:sc= -0.0441 X(o=-0.044,f=-0.058) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -163:sc= -0.0315 (180deg=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.879 -9.164 -3.575 1.00 0.00 N ATOM 2 CA VAL A 1 -4.584 -7.724 -3.746 1.00 0.00 C ATOM 3 C VAL A 1 -3.097 -7.464 -3.581 1.00 0.00 C ATOM 4 O VAL A 1 -2.316 -8.394 -3.378 1.00 0.00 O ATOM 5 CB VAL A 1 -5.371 -6.841 -2.750 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.828 -6.735 -3.161 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.261 -7.385 -1.335 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.850 -9.280 -3.221 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.784 -9.649 -4.490 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.211 -9.577 -2.893 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.899 -7.456 -4.755 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.931 -5.844 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.363 -6.109 -2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.895 -6.290 -4.154 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.274 -7.729 -3.178 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.823 -6.746 -0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.667 -8.396 -1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.214 -7.404 -1.033 1.00 0.00 H new ATOM 19 N GLY A 2 -2.705 -6.206 -3.680 1.00 0.00 N ATOM 20 CA GLY A 2 -1.308 -5.868 -3.585 1.00 0.00 C ATOM 21 C GLY A 2 -0.796 -5.335 -4.895 1.00 0.00 C ATOM 22 O GLY A 2 -0.693 -6.072 -5.872 1.00 0.00 O ATOM 0 H GLY A 2 -3.331 -5.414 -3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.162 -5.123 -2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.735 -6.749 -3.297 1.00 0.00 H new ATOM 26 N ILE A 3 -0.484 -4.055 -4.921 1.00 0.00 N ATOM 27 CA ILE A 3 -0.137 -3.390 -6.162 1.00 0.00 C ATOM 28 C ILE A 3 1.350 -3.529 -6.455 1.00 0.00 C ATOM 29 O ILE A 3 2.109 -4.079 -5.652 1.00 0.00 O ATOM 30 CB ILE A 3 -0.505 -1.898 -6.098 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.479 -1.164 -5.187 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.937 -1.748 -5.594 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.266 0.326 -5.115 1.00 0.00 C ATOM 0 H ILE A 3 -0.463 -3.454 -4.097 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.703 -3.867 -6.962 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.442 -1.458 -7.093 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.404 -1.579 -4.182 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.493 -1.358 -5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.198 -0.691 -5.549 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.618 -2.261 -6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.020 -2.185 -4.599 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.006 0.768 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.372 0.757 -6.110 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.734 0.533 -4.735 1.00 0.00 H new ATOM 45 N ASN A 4 1.760 -2.990 -7.587 1.00 0.00 N ATOM 46 CA ASN A 4 3.140 -3.082 -8.026 1.00 0.00 C ATOM 47 C ASN A 4 3.828 -1.755 -7.775 1.00 0.00 C ATOM 48 O ASN A 4 3.774 -0.844 -8.598 1.00 0.00 O ATOM 49 CB ASN A 4 3.218 -3.456 -9.510 1.00 0.00 C ATOM 50 CG ASN A 4 4.649 -3.601 -10.000 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.248 -4.670 -9.896 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.203 -2.530 -10.541 1.00 0.00 N ATOM 0 H ASN A 4 1.150 -2.479 -8.225 1.00 0.00 H new ATOM 0 HA ASN A 4 3.644 -3.866 -7.461 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.685 -4.393 -9.674 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.711 -2.693 -10.101 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.160 -2.572 -10.890 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.673 -1.661 -10.609 1.00 0.00 H new ATOM 59 N VAL A 5 4.453 -1.649 -6.622 1.00 0.00 N ATOM 60 CA VAL A 5 5.061 -0.407 -6.195 1.00 0.00 C ATOM 61 C VAL A 5 6.324 -0.728 -5.403 1.00 0.00 C ATOM 62 O VAL A 5 6.674 -1.901 -5.244 1.00 0.00 O ATOM 63 CB VAL A 5 4.066 0.406 -5.334 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.083 -0.072 -3.899 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.331 1.906 -5.418 1.00 0.00 C ATOM 0 H VAL A 5 4.554 -2.416 -5.958 1.00 0.00 H new ATOM 0 HA VAL A 5 5.323 0.197 -7.064 1.00 0.00 H new ATOM 0 HB VAL A 5 3.069 0.235 -5.740 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.376 0.514 -3.312 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.801 -1.124 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.085 0.049 -3.487 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.609 2.438 -4.798 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.340 2.118 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.234 2.235 -6.452 1.00 0.00 H new ATOM 75 N ASP A 6 6.993 0.292 -4.900 1.00 0.00 N ATOM 76 CA ASP A 6 8.248 0.095 -4.193 1.00 0.00 C ATOM 77 C ASP A 6 8.241 0.847 -2.878 1.00 0.00 C ATOM 78 O ASP A 6 8.426 2.063 -2.835 1.00 0.00 O ATOM 79 CB ASP A 6 9.432 0.557 -5.027 1.00 0.00 C ATOM 80 CG ASP A 6 9.438 -0.033 -6.423 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.006 -1.132 -6.608 1.00 0.00 O ATOM 82 OD2 ASP A 6 8.883 0.596 -7.347 1.00 0.00 O ATOM 0 H ASP A 6 6.691 1.264 -4.967 1.00 0.00 H new ATOM 0 HA ASP A 6 8.350 -0.973 -4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.417 1.645 -5.098 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.357 0.283 -4.519 1.00 0.00 H new ATOM 87 N CYS A 7 8.012 0.116 -1.815 1.00 0.00 N ATOM 88 CA CYS A 7 7.940 0.702 -0.488 1.00 0.00 C ATOM 89 C CYS A 7 9.280 0.662 0.213 1.00 0.00 C ATOM 90 O CYS A 7 9.958 -0.363 0.232 1.00 0.00 O ATOM 91 CB CYS A 7 6.908 -0.012 0.376 1.00 0.00 C ATOM 92 SG CYS A 7 6.937 -1.827 0.228 1.00 0.00 S ATOM 0 H CYS A 7 7.871 -0.894 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 7 7.642 1.742 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.074 0.259 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.915 0.347 0.107 1.00 0.00 H new ATOM 97 N LYS A 8 9.660 1.787 0.783 1.00 0.00 N ATOM 98 CA LYS A 8 10.764 1.815 1.716 1.00 0.00 C ATOM 99 C LYS A 8 10.210 1.584 3.114 1.00 0.00 C ATOM 100 O LYS A 8 10.935 1.239 4.044 1.00 0.00 O ATOM 101 CB LYS A 8 11.486 3.156 1.644 1.00 0.00 C ATOM 102 CG LYS A 8 11.930 3.528 0.243 1.00 0.00 C ATOM 103 CD LYS A 8 12.557 4.907 0.214 1.00 0.00 C ATOM 104 CE LYS A 8 13.163 5.224 -1.143 1.00 0.00 C ATOM 105 NZ LYS A 8 13.853 6.540 -1.142 1.00 0.00 N ATOM 0 H LYS A 8 9.220 2.692 0.616 1.00 0.00 H new ATOM 0 HA LYS A 8 11.484 1.035 1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.827 3.936 2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.358 3.126 2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.647 2.792 -0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.074 3.501 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.802 5.654 0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.329 4.971 0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.871 4.442 -1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.379 5.224 -1.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.254 6.722 -2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.172 7.289 -0.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.617 6.531 -0.436 1.00 0.00 H new ATOM 119 N HIS A 9 8.896 1.794 3.242 1.00 0.00 N ATOM 120 CA HIS A 9 8.185 1.610 4.511 1.00 0.00 C ATOM 121 C HIS A 9 6.745 1.219 4.214 1.00 0.00 C ATOM 122 O HIS A 9 6.287 1.352 3.079 1.00 0.00 O ATOM 123 CB HIS A 9 8.160 2.895 5.356 1.00 0.00 C ATOM 124 CG HIS A 9 9.417 3.701 5.316 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.658 4.638 4.340 1.00 0.00 N ATOM 126 CD2 HIS A 9 10.510 3.700 6.115 1.00 0.00 C ATOM 127 CE1 HIS A 9 10.838 5.173 4.528 1.00 0.00 C ATOM 128 NE2 HIS A 9 11.382 4.627 5.600 1.00 0.00 N ATOM 0 H HIS A 9 8.298 2.095 2.473 1.00 0.00 H new ATOM 0 HA HIS A 9 8.710 0.837 5.073 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.334 3.520 5.015 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.951 2.627 6.392 1.00 0.00 H new ATOM 0 HD1 HIS A 9 9.016 4.880 3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.666 3.087 6.990 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.291 5.934 3.910 1.00 0.00 H new ATOM 137 N SER A 10 6.030 0.772 5.232 1.00 0.00 N ATOM 138 CA SER A 10 4.623 0.428 5.086 1.00 0.00 C ATOM 139 C SER A 10 3.748 1.684 5.144 1.00 0.00 C ATOM 140 O SER A 10 2.623 1.693 4.647 1.00 0.00 O ATOM 141 CB SER A 10 4.222 -0.562 6.180 1.00 0.00 C ATOM 142 OG SER A 10 4.618 -0.093 7.459 1.00 0.00 O ATOM 0 H SER A 10 6.401 0.638 6.173 1.00 0.00 H new ATOM 0 HA SER A 10 4.471 -0.038 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.143 -0.712 6.162 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.682 -1.531 5.985 1.00 0.00 H new ATOM 0 HG SER A 10 4.350 -0.742 8.143 1.00 0.00 H new ATOM 148 N GLY A 11 4.281 2.749 5.736 1.00 0.00 N ATOM 149 CA GLY A 11 3.537 3.991 5.863 1.00 0.00 C ATOM 150 C GLY A 11 3.345 4.698 4.535 1.00 0.00 C ATOM 151 O GLY A 11 2.279 5.251 4.263 1.00 0.00 O ATOM 0 H GLY A 11 5.221 2.774 6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.562 3.782 6.303 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.061 4.655 6.551 1.00 0.00 H new ATOM 155 N GLN A 12 4.374 4.682 3.701 1.00 0.00 N ATOM 156 CA GLN A 12 4.304 5.305 2.382 1.00 0.00 C ATOM 157 C GLN A 12 3.574 4.396 1.399 1.00 0.00 C ATOM 158 O GLN A 12 3.457 4.708 0.214 1.00 0.00 O ATOM 159 CB GLN A 12 5.704 5.618 1.856 1.00 0.00 C ATOM 160 CG GLN A 12 6.568 4.384 1.671 1.00 0.00 C ATOM 161 CD GLN A 12 7.896 4.699 1.024 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.881 4.955 1.709 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.935 4.677 -0.298 1.00 0.00 N ATOM 0 H GLN A 12 5.271 4.244 3.912 1.00 0.00 H new ATOM 0 HA GLN A 12 3.750 6.239 2.480 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.618 6.138 0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.200 6.299 2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.742 3.917 2.641 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.033 3.658 1.059 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.092 4.459 -0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.808 4.878 -0.786 1.00 0.00 H new ATOM 172 N CYS A 13 3.094 3.271 1.905 1.00 0.00 N ATOM 173 CA CYS A 13 2.354 2.310 1.104 1.00 0.00 C ATOM 174 C CYS A 13 0.885 2.714 1.050 1.00 0.00 C ATOM 175 O CYS A 13 0.126 2.270 0.190 1.00 0.00 O ATOM 176 CB CYS A 13 2.508 0.915 1.717 1.00 0.00 C ATOM 177 SG CYS A 13 1.720 -0.423 0.779 1.00 0.00 S ATOM 0 H CYS A 13 3.206 2.999 2.882 1.00 0.00 H new ATOM 0 HA CYS A 13 2.747 2.293 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.571 0.693 1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.090 0.928 2.724 1.00 0.00 H new ATOM 182 N LEU A 14 0.508 3.596 1.965 1.00 0.00 N ATOM 183 CA LEU A 14 -0.867 4.057 2.078 1.00 0.00 C ATOM 184 C LEU A 14 -1.289 4.839 0.842 1.00 0.00 C ATOM 185 O LEU A 14 -2.249 4.482 0.162 1.00 0.00 O ATOM 186 CB LEU A 14 -1.013 4.949 3.308 1.00 0.00 C ATOM 187 CG LEU A 14 -0.612 4.311 4.640 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.916 5.246 5.796 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.311 2.979 4.829 1.00 0.00 C ATOM 0 H LEU A 14 1.144 4.010 2.647 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.509 3.181 2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.410 5.845 3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.052 5.272 3.379 1.00 0.00 H new ATOM 0 HG LEU A 14 0.463 4.131 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.623 4.773 6.733 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.360 6.175 5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.984 5.463 5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.012 2.543 5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.390 3.130 4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.034 2.305 4.019 1.00 0.00 H new ATOM 201 N LYS A 15 -0.541 5.898 0.563 1.00 0.00 N ATOM 202 CA LYS A 15 -0.839 6.833 -0.500 1.00 0.00 C ATOM 203 C LYS A 15 -1.134 6.152 -1.854 1.00 0.00 C ATOM 204 O LYS A 15 -2.184 6.416 -2.447 1.00 0.00 O ATOM 205 CB LYS A 15 0.327 7.813 -0.621 1.00 0.00 C ATOM 206 CG LYS A 15 0.166 8.785 -1.759 1.00 0.00 C ATOM 207 CD LYS A 15 -0.791 9.921 -1.425 1.00 0.00 C ATOM 208 CE LYS A 15 -0.219 10.847 -0.362 1.00 0.00 C ATOM 209 NZ LYS A 15 1.101 11.406 -0.762 1.00 0.00 N ATOM 0 H LYS A 15 0.305 6.131 1.083 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.757 7.359 -0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.425 8.368 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.252 7.253 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.140 9.199 -2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.199 8.253 -2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.006 10.493 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.738 9.508 -1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.918 11.663 -0.178 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.113 10.301 0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.149 12.410 -0.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.860 10.883 -0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.218 11.317 -1.791 1.00 0.00 H new ATOM 223 N PRO A 16 -0.243 5.276 -2.379 1.00 0.00 N ATOM 224 CA PRO A 16 -0.466 4.652 -3.687 1.00 0.00 C ATOM 225 C PRO A 16 -1.592 3.624 -3.669 1.00 0.00 C ATOM 226 O PRO A 16 -2.256 3.399 -4.680 1.00 0.00 O ATOM 227 CB PRO A 16 0.871 3.982 -4.006 1.00 0.00 C ATOM 228 CG PRO A 16 1.489 3.717 -2.682 1.00 0.00 C ATOM 229 CD PRO A 16 1.032 4.833 -1.776 1.00 0.00 C ATOM 0 HA PRO A 16 -0.774 5.387 -4.431 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.727 3.059 -4.567 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.502 4.629 -4.615 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.177 2.747 -2.294 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.576 3.696 -2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.891 4.485 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.760 5.643 -1.740 1.00 0.00 H new ATOM 237 N CYS A 17 -1.822 3.011 -2.518 1.00 0.00 N ATOM 238 CA CYS A 17 -2.879 2.047 -2.377 1.00 0.00 C ATOM 239 C CYS A 17 -4.227 2.737 -2.231 1.00 0.00 C ATOM 240 O CYS A 17 -5.262 2.177 -2.583 1.00 0.00 O ATOM 241 CB CYS A 17 -2.581 1.153 -1.190 1.00 0.00 C ATOM 242 SG CYS A 17 -1.559 -0.289 -1.613 1.00 0.00 S ATOM 0 H CYS A 17 -1.281 3.172 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.932 1.432 -3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.073 1.737 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.521 0.809 -0.758 1.00 0.00 H new ATOM 247 N LYS A 18 -4.208 3.965 -1.735 1.00 0.00 N ATOM 248 CA LYS A 18 -5.414 4.779 -1.683 1.00 0.00 C ATOM 249 C LYS A 18 -5.723 5.308 -3.074 1.00 0.00 C ATOM 250 O LYS A 18 -6.863 5.644 -3.394 1.00 0.00 O ATOM 251 CB LYS A 18 -5.251 5.929 -0.693 1.00 0.00 C ATOM 252 CG LYS A 18 -5.199 5.473 0.755 1.00 0.00 C ATOM 253 CD LYS A 18 -5.095 6.650 1.707 1.00 0.00 C ATOM 254 CE LYS A 18 -5.057 6.187 3.153 1.00 0.00 C ATOM 255 NZ LYS A 18 -4.989 7.331 4.100 1.00 0.00 N ATOM 0 H LYS A 18 -3.374 4.419 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.245 4.163 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.337 6.474 -0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.079 6.626 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.093 4.894 0.987 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.345 4.811 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.196 7.224 1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.944 7.317 1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.944 5.591 3.367 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.194 5.539 3.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.965 6.973 5.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.129 7.886 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.825 7.936 3.974 1.00 0.00 H new ATOM 269 N LYS A 19 -4.686 5.378 -3.895 1.00 0.00 N ATOM 270 CA LYS A 19 -4.835 5.706 -5.302 1.00 0.00 C ATOM 271 C LYS A 19 -5.452 4.515 -6.031 1.00 0.00 C ATOM 272 O LYS A 19 -6.268 4.675 -6.937 1.00 0.00 O ATOM 273 CB LYS A 19 -3.469 6.049 -5.902 1.00 0.00 C ATOM 274 CG LYS A 19 -3.519 6.551 -7.335 1.00 0.00 C ATOM 275 CD LYS A 19 -2.129 6.899 -7.844 1.00 0.00 C ATOM 276 CE LYS A 19 -2.170 7.497 -9.242 1.00 0.00 C ATOM 277 NZ LYS A 19 -2.710 6.546 -10.247 1.00 0.00 N ATOM 0 H LYS A 19 -3.723 5.210 -3.605 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.489 6.571 -5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.994 6.808 -5.281 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.836 5.163 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.963 5.789 -7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.161 7.430 -7.393 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.659 7.606 -7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.510 6.002 -7.851 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.783 8.398 -9.231 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.165 7.799 -9.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.609 6.952 -11.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.184 5.650 -10.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.716 6.368 -10.052 1.00 0.00 H new ATOM 291 N ALA A 20 -5.056 3.319 -5.608 1.00 0.00 N ATOM 292 CA ALA A 20 -5.581 2.086 -6.173 1.00 0.00 C ATOM 293 C ALA A 20 -7.028 1.864 -5.739 1.00 0.00 C ATOM 294 O ALA A 20 -7.902 1.610 -6.568 1.00 0.00 O ATOM 295 CB ALA A 20 -4.711 0.905 -5.765 1.00 0.00 C ATOM 0 H ALA A 20 -4.367 3.180 -4.869 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.563 2.171 -7.260 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.116 -0.011 -6.195 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.695 1.059 -6.129 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.698 0.821 -4.678 1.00 0.00 H new ATOM 301 N GLY A 21 -7.275 1.972 -4.438 1.00 0.00 N ATOM 302 CA GLY A 21 -8.625 1.826 -3.927 1.00 0.00 C ATOM 303 C GLY A 21 -8.695 0.996 -2.661 1.00 0.00 C ATOM 304 O GLY A 21 -9.754 0.467 -2.317 1.00 0.00 O ATOM 0 H GLY A 21 -6.565 2.158 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.041 2.814 -3.730 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.249 1.364 -4.692 1.00 0.00 H new ATOM 308 N MET A 22 -7.573 0.870 -1.968 1.00 0.00 N ATOM 309 CA MET A 22 -7.528 0.100 -0.733 1.00 0.00 C ATOM 310 C MET A 22 -7.513 1.010 0.488 1.00 0.00 C ATOM 311 O MET A 22 -7.507 2.232 0.356 1.00 0.00 O ATOM 312 CB MET A 22 -6.319 -0.838 -0.709 1.00 0.00 C ATOM 313 CG MET A 22 -6.451 -2.020 -1.653 1.00 0.00 C ATOM 314 SD MET A 22 -6.279 -1.564 -3.388 1.00 0.00 S ATOM 315 CE MET A 22 -6.592 -3.139 -4.179 1.00 0.00 C ATOM 0 H MET A 22 -6.684 1.290 -2.239 1.00 0.00 H new ATOM 0 HA MET A 22 -8.434 -0.505 -0.697 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.425 -0.272 -0.971 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.176 -1.208 0.306 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.694 -2.763 -1.402 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.422 -2.491 -1.502 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.522 -3.023 -5.261 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.854 -3.868 -3.843 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.591 -3.486 -3.915 1.00 0.00 H new ATOM 325 N ARG A 23 -7.509 0.415 1.676 1.00 0.00 N ATOM 326 CA ARG A 23 -7.583 1.194 2.912 1.00 0.00 C ATOM 327 C ARG A 23 -6.205 1.420 3.522 1.00 0.00 C ATOM 328 O ARG A 23 -5.777 2.558 3.730 1.00 0.00 O ATOM 329 CB ARG A 23 -8.495 0.497 3.930 1.00 0.00 C ATOM 330 CG ARG A 23 -9.957 0.519 3.534 1.00 0.00 C ATOM 331 CD ARG A 23 -10.870 0.144 4.688 1.00 0.00 C ATOM 332 NE ARG A 23 -10.828 -1.286 4.981 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.259 -1.825 6.118 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.783 -1.059 7.064 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.169 -3.133 6.303 1.00 0.00 N ATOM 0 H ARG A 23 -7.456 -0.595 1.812 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.002 2.168 2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.173 -0.538 4.048 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.381 0.979 4.901 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.219 1.514 3.174 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.118 -0.172 2.706 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.579 0.704 5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.893 0.435 4.449 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.445 -1.909 4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.857 -0.052 6.922 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.112 -1.477 7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.770 -3.725 5.574 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.499 -3.549 7.174 1.00 0.00 H new ATOM 349 N PHE A 24 -5.520 0.329 3.807 1.00 0.00 N ATOM 350 CA PHE A 24 -4.242 0.380 4.507 1.00 0.00 C ATOM 351 C PHE A 24 -3.108 0.105 3.531 1.00 0.00 C ATOM 352 O PHE A 24 -3.291 0.222 2.322 1.00 0.00 O ATOM 353 CB PHE A 24 -4.231 -0.660 5.629 1.00 0.00 C ATOM 354 CG PHE A 24 -5.595 -0.950 6.174 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.147 -0.184 7.186 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.333 -1.986 5.644 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.415 -0.460 7.661 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.596 -2.267 6.110 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.141 -1.501 7.120 1.00 0.00 C ATOM 0 H PHE A 24 -5.827 -0.613 3.564 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.105 1.372 4.937 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.792 -1.585 5.255 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.591 -0.307 6.437 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.583 0.635 7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.913 -2.586 4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.837 0.138 8.455 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.160 -3.085 5.687 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.134 -1.716 7.486 1.00 0.00 H new ATOM 369 N GLY A 25 -1.944 -0.257 4.056 1.00 0.00 N ATOM 370 CA GLY A 25 -0.818 -0.579 3.208 1.00 0.00 C ATOM 371 C GLY A 25 0.231 -1.400 3.926 1.00 0.00 C ATOM 372 O GLY A 25 0.550 -1.134 5.087 1.00 0.00 O ATOM 0 H GLY A 25 -1.762 -0.333 5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.170 -1.128 2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.366 0.343 2.843 1.00 0.00 H new ATOM 376 N LYS A 26 0.766 -2.397 3.238 1.00 0.00 N ATOM 377 CA LYS A 26 1.782 -3.268 3.799 1.00 0.00 C ATOM 378 C LYS A 26 2.921 -3.406 2.806 1.00 0.00 C ATOM 379 O LYS A 26 2.697 -3.466 1.597 1.00 0.00 O ATOM 380 CB LYS A 26 1.192 -4.642 4.084 1.00 0.00 C ATOM 381 CG LYS A 26 2.045 -5.532 4.974 1.00 0.00 C ATOM 382 CD LYS A 26 1.514 -6.959 4.976 1.00 0.00 C ATOM 383 CE LYS A 26 0.068 -7.023 5.447 1.00 0.00 C ATOM 384 NZ LYS A 26 -0.544 -8.350 5.183 1.00 0.00 N ATOM 0 H LYS A 26 0.508 -2.623 2.278 1.00 0.00 H new ATOM 0 HA LYS A 26 2.150 -2.839 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.216 -4.513 4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.025 -5.154 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.077 -5.523 4.623 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.051 -5.139 5.991 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.588 -7.376 3.972 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.135 -7.577 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.025 -6.810 6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.512 -6.249 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.404 -8.456 5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.790 -8.424 4.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.133 -9.100 5.430 1.00 0.00 H new ATOM 398 N CYS A 27 4.126 -3.485 3.311 1.00 0.00 N ATOM 399 CA CYS A 27 5.295 -3.510 2.455 1.00 0.00 C ATOM 400 C CYS A 27 5.743 -4.942 2.199 1.00 0.00 C ATOM 401 O CYS A 27 6.186 -5.641 3.114 1.00 0.00 O ATOM 402 CB CYS A 27 6.435 -2.704 3.078 1.00 0.00 C ATOM 403 SG CYS A 27 7.835 -2.425 1.948 1.00 0.00 S ATOM 0 H CYS A 27 4.328 -3.533 4.310 1.00 0.00 H new ATOM 0 HA CYS A 27 5.027 -3.055 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.048 -1.740 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.794 -3.225 3.966 1.00 0.00 H new ATOM 408 N ILE A 28 5.609 -5.381 0.958 1.00 0.00 N ATOM 409 CA ILE A 28 6.051 -6.691 0.558 1.00 0.00 C ATOM 410 C ILE A 28 7.268 -6.528 -0.350 1.00 0.00 C ATOM 411 O ILE A 28 7.519 -5.417 -0.824 1.00 0.00 O ATOM 412 CB ILE A 28 4.881 -7.449 -0.122 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.886 -7.887 0.951 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.344 -8.641 -0.949 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.920 -8.951 0.485 1.00 0.00 C ATOM 0 H ILE A 28 5.190 -4.834 0.206 1.00 0.00 H new ATOM 0 HA ILE A 28 6.352 -7.292 1.416 1.00 0.00 H new ATOM 0 HB ILE A 28 4.403 -6.766 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.437 -8.262 1.814 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.321 -7.017 1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.480 -9.130 -1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.017 -8.299 -1.735 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.867 -9.349 -0.306 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.245 -9.212 1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.342 -8.573 -0.359 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.475 -9.837 0.177 1.00 0.00 H new ATOM 427 N ASN A 29 8.034 -7.601 -0.554 1.00 0.00 N ATOM 428 CA ASN A 29 9.313 -7.534 -1.277 1.00 0.00 C ATOM 429 C ASN A 29 9.217 -6.695 -2.554 1.00 0.00 C ATOM 430 O ASN A 29 10.157 -5.971 -2.894 1.00 0.00 O ATOM 431 CB ASN A 29 9.839 -8.942 -1.601 1.00 0.00 C ATOM 432 CG ASN A 29 8.946 -9.716 -2.549 1.00 0.00 C ATOM 433 OD1 ASN A 29 9.107 -9.656 -3.766 1.00 0.00 O ATOM 434 ND2 ASN A 29 7.998 -10.458 -2.001 1.00 0.00 N ATOM 0 H ASN A 29 7.791 -8.536 -0.227 1.00 0.00 H new ATOM 0 HA ASN A 29 10.021 -7.038 -0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.834 -8.858 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.945 -9.504 -0.673 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.372 -11.004 -2.593 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.893 -10.484 -0.987 1.00 0.00 H new ATOM 441 N GLY A 30 8.091 -6.778 -3.249 1.00 0.00 N ATOM 442 CA GLY A 30 7.880 -5.926 -4.401 1.00 0.00 C ATOM 443 C GLY A 30 6.445 -5.455 -4.530 1.00 0.00 C ATOM 444 O GLY A 30 6.060 -4.915 -5.567 1.00 0.00 O ATOM 0 H GLY A 30 7.324 -7.416 -3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.537 -5.059 -4.331 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.162 -6.468 -5.304 1.00 0.00 H new ATOM 448 N LYS A 31 5.643 -5.651 -3.485 1.00 0.00 N ATOM 449 CA LYS A 31 4.228 -5.322 -3.560 1.00 0.00 C ATOM 450 C LYS A 31 3.823 -4.354 -2.467 1.00 0.00 C ATOM 451 O LYS A 31 4.493 -4.241 -1.439 1.00 0.00 O ATOM 452 CB LYS A 31 3.365 -6.577 -3.439 1.00 0.00 C ATOM 453 CG LYS A 31 3.421 -7.502 -4.637 1.00 0.00 C ATOM 454 CD LYS A 31 2.587 -8.745 -4.386 1.00 0.00 C ATOM 455 CE LYS A 31 2.647 -9.715 -5.552 1.00 0.00 C ATOM 456 NZ LYS A 31 1.820 -10.921 -5.300 1.00 0.00 N ATOM 0 H LYS A 31 5.947 -6.031 -2.589 1.00 0.00 H new ATOM 0 HA LYS A 31 4.068 -4.856 -4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.677 -7.132 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.330 -6.275 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.054 -6.983 -5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.454 -7.784 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.940 -9.242 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.551 -8.457 -4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.301 -9.218 -6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.681 -10.012 -5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.884 -11.562 -6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.167 -11.408 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.829 -10.639 -5.158 1.00 0.00 H new ATOM 470 N CYS A 32 2.725 -3.663 -2.703 1.00 0.00 N ATOM 471 CA CYS A 32 2.012 -2.988 -1.641 1.00 0.00 C ATOM 472 C CYS A 32 0.756 -3.784 -1.342 1.00 0.00 C ATOM 473 O CYS A 32 -0.294 -3.563 -1.950 1.00 0.00 O ATOM 474 CB CYS A 32 1.653 -1.548 -2.012 1.00 0.00 C ATOM 475 SG CYS A 32 2.564 -0.295 -1.057 1.00 0.00 S ATOM 0 H CYS A 32 2.307 -3.555 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 32 2.654 -2.931 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.850 -1.396 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.584 -1.400 -1.861 1.00 0.00 H new ATOM 480 N ASP A 33 0.888 -4.746 -0.443 1.00 0.00 N ATOM 481 CA ASP A 33 -0.220 -5.615 -0.078 1.00 0.00 C ATOM 482 C ASP A 33 -1.164 -4.887 0.863 1.00 0.00 C ATOM 483 O ASP A 33 -1.007 -4.910 2.082 1.00 0.00 O ATOM 484 CB ASP A 33 0.311 -6.895 0.564 1.00 0.00 C ATOM 485 CG ASP A 33 -0.787 -7.772 1.145 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.552 -8.381 0.364 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.907 -7.842 2.388 1.00 0.00 O ATOM 0 H ASP A 33 1.758 -4.946 0.051 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.775 -5.887 -0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.866 -7.465 -0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.015 -6.633 1.354 1.00 0.00 H new ATOM 492 N CYS A 34 -2.134 -4.225 0.275 1.00 0.00 N ATOM 493 CA CYS A 34 -3.042 -3.382 1.021 1.00 0.00 C ATOM 494 C CYS A 34 -4.437 -3.979 1.040 1.00 0.00 C ATOM 495 O CYS A 34 -4.894 -4.541 0.045 1.00 0.00 O ATOM 496 CB CYS A 34 -3.065 -2.000 0.384 1.00 0.00 C ATOM 497 SG CYS A 34 -1.406 -1.295 0.136 1.00 0.00 S ATOM 0 H CYS A 34 -2.316 -4.255 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.699 -3.306 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.575 -2.059 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.648 -1.327 1.013 1.00 0.00 H new ATOM 502 N THR A 35 -5.120 -3.844 2.164 1.00 0.00 N ATOM 503 CA THR A 35 -6.449 -4.394 2.301 1.00 0.00 C ATOM 504 C THR A 35 -7.470 -3.305 2.012 1.00 0.00 C ATOM 505 O THR A 35 -7.380 -2.201 2.553 1.00 0.00 O ATOM 506 CB THR A 35 -6.681 -4.980 3.709 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.717 -6.012 3.972 1.00 0.00 O ATOM 508 CG2 THR A 35 -8.086 -5.550 3.834 1.00 0.00 C ATOM 0 H THR A 35 -4.773 -3.358 2.991 1.00 0.00 H new ATOM 0 HA THR A 35 -6.560 -5.210 1.587 1.00 0.00 H new ATOM 0 HB THR A 35 -6.566 -4.177 4.438 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.868 -6.380 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.226 -5.957 4.835 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.816 -4.760 3.659 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.224 -6.342 3.098 1.00 0.00 H new ATOM 516 N PRO A 36 -8.425 -3.583 1.123 1.00 0.00 N ATOM 517 CA PRO A 36 -9.424 -2.611 0.721 1.00 0.00 C ATOM 518 C PRO A 36 -10.599 -2.549 1.684 1.00 0.00 C ATOM 519 O PRO A 36 -10.503 -2.992 2.830 1.00 0.00 O ATOM 520 CB PRO A 36 -9.864 -3.127 -0.644 1.00 0.00 C ATOM 521 CG PRO A 36 -9.714 -4.607 -0.556 1.00 0.00 C ATOM 522 CD PRO A 36 -8.606 -4.874 0.432 1.00 0.00 C ATOM 0 HA PRO A 36 -9.032 -1.594 0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.895 -2.846 -0.860 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.247 -2.713 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.644 -5.071 -0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.473 -5.030 -1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.876 -5.666 1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.691 -5.190 -0.070 1.00 0.00 H new ATOM 530 N LYS A 37 -11.694 -1.982 1.215 1.00 0.00 N ATOM 531 CA LYS A 37 -12.898 -1.850 2.025 1.00 0.00 C ATOM 532 C LYS A 37 -13.601 -3.194 2.152 1.00 0.00 C ATOM 533 O LYS A 37 -14.206 -3.643 1.159 1.00 0.00 O ATOM 534 CB LYS A 37 -13.866 -0.818 1.435 1.00 0.00 C ATOM 535 CG LYS A 37 -13.453 0.637 1.624 1.00 0.00 C ATOM 536 CD LYS A 37 -12.287 1.031 0.731 1.00 0.00 C ATOM 537 CE LYS A 37 -11.995 2.520 0.831 1.00 0.00 C ATOM 538 NZ LYS A 37 -13.105 3.344 0.280 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.547 -3.793 3.243 1.00 0.00 O ATOM 0 H LYS A 37 -11.778 -1.602 0.272 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.591 -1.504 3.012 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.975 -1.013 0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.847 -0.963 1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.304 1.284 1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.180 0.802 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.400 0.464 1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.514 0.771 -0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.828 2.787 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.074 2.746 0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.764 4.310 0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.441 2.923 -0.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.887 3.375 0.965 1.00 0.00 H new