USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 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 Single : A 1 VAL N :NH3+ 144:sc= -0.233 (180deg=-0.316) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= -0.0636 (180deg=-0.351) USER MOD Single : A 9 HIS : no HD1:sc=-0.00908 X(o=-0.0091,f=-0.39) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00365 USER MOD Single : A 12 GLN : amide:sc= -3.12! C(o=-3.1!,f=-5.2!) USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0892) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0479) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 159:sc= -0.182 (180deg=-0.805) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc=-0.00146 (180deg=-0.108) USER MOD Single : A 29 ASN : amide:sc= -0.801 X(o=-0.8,f=-0.56) USER MOD Single : A 31 LYS NZ :NH3+ -119:sc= -0.309 (180deg=-1.58) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0628) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.655 -8.635 -3.789 1.00 0.00 N ATOM 2 CA VAL A 1 -5.128 -7.255 -3.693 1.00 0.00 C ATOM 3 C VAL A 1 -3.608 -7.258 -3.751 1.00 0.00 C ATOM 4 O VAL A 1 -2.989 -8.306 -3.936 1.00 0.00 O ATOM 5 CB VAL A 1 -5.588 -6.554 -2.397 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.071 -6.235 -2.453 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.276 -7.407 -1.181 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.497 -8.728 -3.186 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.911 -8.841 -4.776 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.927 -9.307 -3.473 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.526 -6.701 -4.543 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.038 -5.617 -2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.372 -5.741 -1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.270 -5.576 -3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.638 -7.159 -2.572 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.609 -6.892 -0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.793 -8.363 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.201 -7.579 -1.124 1.00 0.00 H new ATOM 19 N GLY A 2 -3.010 -6.085 -3.598 1.00 0.00 N ATOM 20 CA GLY A 2 -1.569 -5.973 -3.656 1.00 0.00 C ATOM 21 C GLY A 2 -1.105 -5.388 -4.969 1.00 0.00 C ATOM 22 O GLY A 2 -1.103 -6.071 -5.991 1.00 0.00 O ATOM 0 H GLY A 2 -3.501 -5.206 -3.434 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.220 -5.347 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.122 -6.958 -3.518 1.00 0.00 H new ATOM 26 N ILE A 3 -0.704 -4.127 -4.939 1.00 0.00 N ATOM 27 CA ILE A 3 -0.341 -3.415 -6.158 1.00 0.00 C ATOM 28 C ILE A 3 1.154 -3.550 -6.429 1.00 0.00 C ATOM 29 O ILE A 3 1.886 -4.155 -5.639 1.00 0.00 O ATOM 30 CB ILE A 3 -0.704 -1.911 -6.058 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.427 -1.126 -5.381 1.00 0.00 C ATOM 32 CG2 ILE A 3 -2.012 -1.739 -5.295 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.117 0.332 -5.132 1.00 0.00 C ATOM 0 H ILE A 3 -0.621 -3.574 -4.086 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.904 -3.861 -6.978 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.834 -1.514 -7.065 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.663 -1.602 -4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.321 -1.193 -6.001 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.259 -0.679 -5.230 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.810 -2.266 -5.818 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.904 -2.149 -4.291 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.971 0.809 -4.651 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.088 0.828 -6.081 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.756 0.413 -4.484 1.00 0.00 H new ATOM 45 N ASN A 4 1.600 -2.970 -7.528 1.00 0.00 N ATOM 46 CA ASN A 4 3.011 -2.967 -7.877 1.00 0.00 C ATOM 47 C ASN A 4 3.589 -1.594 -7.592 1.00 0.00 C ATOM 48 O ASN A 4 3.255 -0.620 -8.266 1.00 0.00 O ATOM 49 CB ASN A 4 3.222 -3.328 -9.349 1.00 0.00 C ATOM 50 CG ASN A 4 4.692 -3.332 -9.731 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.238 -2.322 -10.178 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.347 -4.467 -9.549 1.00 0.00 N ATOM 0 H ASN A 4 1.001 -2.491 -8.200 1.00 0.00 H new ATOM 0 HA ASN A 4 3.520 -3.719 -7.275 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.794 -4.311 -9.546 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.687 -2.616 -9.977 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.338 -4.527 -9.781 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.861 -5.282 -9.177 1.00 0.00 H new ATOM 59 N VAL A 5 4.443 -1.513 -6.589 1.00 0.00 N ATOM 60 CA VAL A 5 4.952 -0.233 -6.134 1.00 0.00 C ATOM 61 C VAL A 5 6.228 -0.449 -5.330 1.00 0.00 C ATOM 62 O VAL A 5 6.678 -1.580 -5.169 1.00 0.00 O ATOM 63 CB VAL A 5 3.886 0.485 -5.272 1.00 0.00 C ATOM 64 CG1 VAL A 5 3.909 -0.021 -3.842 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.046 2.001 -5.325 1.00 0.00 C ATOM 0 H VAL A 5 4.799 -2.318 -6.074 1.00 0.00 H new ATOM 0 HA VAL A 5 5.178 0.394 -6.997 1.00 0.00 H new ATOM 0 HB VAL A 5 2.910 0.248 -5.695 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.150 0.501 -3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.703 -1.091 -3.831 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.891 0.163 -3.407 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.280 2.470 -4.708 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.032 2.276 -4.951 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.941 2.342 -6.355 1.00 0.00 H new ATOM 75 N ASP A 6 6.797 0.625 -4.815 1.00 0.00 N ATOM 76 CA ASP A 6 8.030 0.537 -4.051 1.00 0.00 C ATOM 77 C ASP A 6 7.871 1.248 -2.725 1.00 0.00 C ATOM 78 O ASP A 6 7.805 2.476 -2.660 1.00 0.00 O ATOM 79 CB ASP A 6 9.212 1.136 -4.806 1.00 0.00 C ATOM 80 CG ASP A 6 9.519 0.421 -6.104 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.112 -0.675 -6.064 1.00 0.00 O ATOM 82 OD2 ASP A 6 9.181 0.955 -7.178 1.00 0.00 O ATOM 0 H ASP A 6 6.425 1.570 -4.911 1.00 0.00 H new ATOM 0 HA ASP A 6 8.235 -0.521 -3.886 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.005 2.185 -5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.094 1.108 -4.167 1.00 0.00 H new ATOM 87 N CYS A 7 7.792 0.470 -1.677 1.00 0.00 N ATOM 88 CA CYS A 7 7.625 1.001 -0.339 1.00 0.00 C ATOM 89 C CYS A 7 8.963 1.225 0.332 1.00 0.00 C ATOM 90 O CYS A 7 9.863 0.389 0.249 1.00 0.00 O ATOM 91 CB CYS A 7 6.790 0.051 0.513 1.00 0.00 C ATOM 92 SG CYS A 7 7.141 -1.711 0.206 1.00 0.00 S ATOM 0 H CYS A 7 7.841 -0.548 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 7 7.111 1.958 -0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.968 0.270 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.734 0.240 0.323 1.00 0.00 H new ATOM 97 N LYS A 8 9.098 2.367 0.979 1.00 0.00 N ATOM 98 CA LYS A 8 10.215 2.597 1.872 1.00 0.00 C ATOM 99 C LYS A 8 9.878 1.977 3.221 1.00 0.00 C ATOM 100 O LYS A 8 10.753 1.690 4.032 1.00 0.00 O ATOM 101 CB LYS A 8 10.492 4.096 2.015 1.00 0.00 C ATOM 102 CG LYS A 8 10.662 4.809 0.681 1.00 0.00 C ATOM 103 CD LYS A 8 10.987 6.286 0.859 1.00 0.00 C ATOM 104 CE LYS A 8 12.391 6.496 1.409 1.00 0.00 C ATOM 105 NZ LYS A 8 13.436 5.996 0.476 1.00 0.00 N ATOM 0 H LYS A 8 8.448 3.149 0.902 1.00 0.00 H new ATOM 0 HA LYS A 8 11.117 2.138 1.468 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.672 4.559 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.394 4.236 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.459 4.329 0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.747 4.707 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.892 6.797 -0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.261 6.739 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.551 7.558 1.598 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.485 5.984 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.357 6.404 0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.487 4.959 0.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.196 6.275 -0.496 1.00 0.00 H new ATOM 119 N HIS A 9 8.576 1.780 3.433 1.00 0.00 N ATOM 120 CA HIS A 9 8.047 1.107 4.617 1.00 0.00 C ATOM 121 C HIS A 9 6.532 1.012 4.506 1.00 0.00 C ATOM 122 O HIS A 9 5.929 1.774 3.752 1.00 0.00 O ATOM 123 CB HIS A 9 8.443 1.818 5.925 1.00 0.00 C ATOM 124 CG HIS A 9 8.200 3.295 5.926 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.111 4.204 5.438 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.136 4.018 6.340 1.00 0.00 C ATOM 127 CE1 HIS A 9 8.618 5.419 5.547 1.00 0.00 C ATOM 128 NE2 HIS A 9 7.421 5.336 6.093 1.00 0.00 N ATOM 0 H HIS A 9 7.854 2.086 2.781 1.00 0.00 H new ATOM 0 HA HIS A 9 8.484 0.109 4.657 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.888 1.371 6.749 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.500 1.636 6.117 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.230 3.630 6.783 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.111 6.330 5.241 1.00 0.00 H new ATOM 0 HE2 HIS A 9 6.807 6.124 6.298 1.00 0.00 H new ATOM 137 N SER A 10 5.927 0.092 5.238 1.00 0.00 N ATOM 138 CA SER A 10 4.490 -0.154 5.142 1.00 0.00 C ATOM 139 C SER A 10 3.672 1.128 5.316 1.00 0.00 C ATOM 140 O SER A 10 2.750 1.400 4.542 1.00 0.00 O ATOM 141 CB SER A 10 4.088 -1.191 6.188 1.00 0.00 C ATOM 142 OG SER A 10 4.711 -0.924 7.435 1.00 0.00 O ATOM 0 H SER A 10 6.409 -0.503 5.911 1.00 0.00 H new ATOM 0 HA SER A 10 4.275 -0.532 4.142 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.005 -1.188 6.311 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.367 -2.187 5.844 1.00 0.00 H new ATOM 0 HG SER A 10 4.437 -1.600 8.089 1.00 0.00 H new ATOM 148 N GLY A 11 4.044 1.923 6.313 1.00 0.00 N ATOM 149 CA GLY A 11 3.318 3.142 6.627 1.00 0.00 C ATOM 150 C GLY A 11 3.160 4.087 5.450 1.00 0.00 C ATOM 151 O GLY A 11 2.139 4.758 5.330 1.00 0.00 O ATOM 0 H GLY A 11 4.846 1.742 6.917 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.330 2.877 7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.836 3.664 7.432 1.00 0.00 H new ATOM 155 N GLN A 12 4.151 4.147 4.568 1.00 0.00 N ATOM 156 CA GLN A 12 4.079 5.080 3.445 1.00 0.00 C ATOM 157 C GLN A 12 3.447 4.442 2.212 1.00 0.00 C ATOM 158 O GLN A 12 3.326 5.085 1.170 1.00 0.00 O ATOM 159 CB GLN A 12 5.458 5.682 3.126 1.00 0.00 C ATOM 160 CG GLN A 12 6.553 4.684 2.766 1.00 0.00 C ATOM 161 CD GLN A 12 6.483 4.192 1.335 1.00 0.00 C ATOM 162 OE1 GLN A 12 5.897 3.153 1.050 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.081 4.941 0.424 1.00 0.00 N ATOM 0 H GLN A 12 4.996 3.576 4.604 1.00 0.00 H new ATOM 0 HA GLN A 12 3.426 5.898 3.749 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.345 6.382 2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.789 6.260 3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.525 5.148 2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.488 3.829 3.438 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.558 5.799 0.702 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.065 4.661 -0.557 1.00 0.00 H new ATOM 172 N CYS A 13 3.004 3.196 2.338 1.00 0.00 N ATOM 173 CA CYS A 13 2.425 2.482 1.204 1.00 0.00 C ATOM 174 C CYS A 13 0.952 2.846 1.071 1.00 0.00 C ATOM 175 O CYS A 13 0.263 2.417 0.148 1.00 0.00 O ATOM 176 CB CYS A 13 2.585 0.969 1.384 1.00 0.00 C ATOM 177 SG CYS A 13 2.871 0.064 -0.172 1.00 0.00 S ATOM 0 H CYS A 13 3.034 2.662 3.207 1.00 0.00 H new ATOM 0 HA CYS A 13 2.950 2.774 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.418 0.780 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.689 0.574 1.863 1.00 0.00 H new ATOM 182 N LEU A 14 0.494 3.665 2.008 1.00 0.00 N ATOM 183 CA LEU A 14 -0.887 4.118 2.045 1.00 0.00 C ATOM 184 C LEU A 14 -1.248 4.899 0.793 1.00 0.00 C ATOM 185 O LEU A 14 -2.183 4.552 0.080 1.00 0.00 O ATOM 186 CB LEU A 14 -1.097 5.008 3.267 1.00 0.00 C ATOM 187 CG LEU A 14 -0.838 4.343 4.619 1.00 0.00 C ATOM 188 CD1 LEU A 14 -1.167 5.301 5.751 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.634 3.057 4.752 1.00 0.00 C ATOM 0 H LEU A 14 1.071 4.034 2.764 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.530 3.239 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.445 5.877 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.123 5.377 3.254 1.00 0.00 H new ATOM 0 HG LEU A 14 0.220 4.089 4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.978 4.813 6.707 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.543 6.191 5.668 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.217 5.587 5.692 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.432 2.603 5.722 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.698 3.278 4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.344 2.366 3.961 1.00 0.00 H new ATOM 201 N LYS A 15 -0.473 5.942 0.532 1.00 0.00 N ATOM 202 CA LYS A 15 -0.745 6.892 -0.524 1.00 0.00 C ATOM 203 C LYS A 15 -0.983 6.229 -1.896 1.00 0.00 C ATOM 204 O LYS A 15 -2.024 6.465 -2.510 1.00 0.00 O ATOM 205 CB LYS A 15 0.407 7.894 -0.588 1.00 0.00 C ATOM 206 CG LYS A 15 0.230 8.933 -1.661 1.00 0.00 C ATOM 207 CD LYS A 15 -0.893 9.903 -1.325 1.00 0.00 C ATOM 208 CE LYS A 15 -1.024 11.001 -2.369 1.00 0.00 C ATOM 209 NZ LYS A 15 -1.388 10.463 -3.702 1.00 0.00 N ATOM 0 H LYS A 15 0.375 6.151 1.060 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.678 7.403 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.502 8.391 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.339 7.356 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.161 9.485 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.015 8.443 -2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.834 9.358 -1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.707 10.350 -0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.781 11.717 -2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.082 11.545 -2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.615 11.249 -4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.588 9.921 -4.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.216 9.840 -3.611 1.00 0.00 H new ATOM 223 N PRO A 16 -0.054 5.387 -2.409 1.00 0.00 N ATOM 224 CA PRO A 16 -0.215 4.796 -3.743 1.00 0.00 C ATOM 225 C PRO A 16 -1.349 3.780 -3.795 1.00 0.00 C ATOM 226 O PRO A 16 -2.022 3.632 -4.817 1.00 0.00 O ATOM 227 CB PRO A 16 1.132 4.118 -4.001 1.00 0.00 C ATOM 228 CG PRO A 16 1.646 3.795 -2.644 1.00 0.00 C ATOM 229 CD PRO A 16 1.196 4.932 -1.763 1.00 0.00 C ATOM 0 HA PRO A 16 -0.475 5.545 -4.491 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.016 3.219 -4.607 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.813 4.778 -4.538 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.249 2.843 -2.290 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.732 3.706 -2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.023 4.603 -0.738 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.940 5.727 -1.721 1.00 0.00 H new ATOM 237 N CYS A 17 -1.579 3.098 -2.684 1.00 0.00 N ATOM 238 CA CYS A 17 -2.608 2.079 -2.627 1.00 0.00 C ATOM 239 C CYS A 17 -3.975 2.722 -2.403 1.00 0.00 C ATOM 240 O CYS A 17 -5.015 2.142 -2.726 1.00 0.00 O ATOM 241 CB CYS A 17 -2.293 1.076 -1.522 1.00 0.00 C ATOM 242 SG CYS A 17 -3.186 -0.497 -1.690 1.00 0.00 S ATOM 0 H CYS A 17 -1.067 3.233 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.632 1.546 -3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.221 0.877 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.538 1.522 -0.558 1.00 0.00 H new ATOM 247 N LYS A 18 -3.960 3.932 -1.861 1.00 0.00 N ATOM 248 CA LYS A 18 -5.165 4.722 -1.696 1.00 0.00 C ATOM 249 C LYS A 18 -5.716 5.080 -3.068 1.00 0.00 C ATOM 250 O LYS A 18 -6.928 5.073 -3.297 1.00 0.00 O ATOM 251 CB LYS A 18 -4.823 5.980 -0.905 1.00 0.00 C ATOM 252 CG LYS A 18 -6.015 6.782 -0.436 1.00 0.00 C ATOM 253 CD LYS A 18 -5.550 7.950 0.408 1.00 0.00 C ATOM 254 CE LYS A 18 -6.713 8.692 1.042 1.00 0.00 C ATOM 255 NZ LYS A 18 -7.633 9.262 0.023 1.00 0.00 N ATOM 0 H LYS A 18 -3.113 4.390 -1.525 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.923 4.158 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.231 5.695 -0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.194 6.620 -1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.581 7.145 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.686 6.148 0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.881 7.589 1.189 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.975 8.639 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.266 8.012 1.690 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.330 9.494 1.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.344 9.858 0.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.090 9.837 -0.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.109 8.490 -0.485 1.00 0.00 H new ATOM 269 N LYS A 19 -4.796 5.378 -3.979 1.00 0.00 N ATOM 270 CA LYS A 19 -5.127 5.593 -5.380 1.00 0.00 C ATOM 271 C LYS A 19 -5.715 4.321 -5.977 1.00 0.00 C ATOM 272 O LYS A 19 -6.717 4.364 -6.691 1.00 0.00 O ATOM 273 CB LYS A 19 -3.871 5.989 -6.157 1.00 0.00 C ATOM 274 CG LYS A 19 -4.073 6.058 -7.662 1.00 0.00 C ATOM 275 CD LYS A 19 -2.749 6.185 -8.400 1.00 0.00 C ATOM 276 CE LYS A 19 -1.824 5.013 -8.103 1.00 0.00 C ATOM 277 NZ LYS A 19 -0.634 5.004 -8.992 1.00 0.00 N ATOM 0 H LYS A 19 -3.803 5.477 -3.766 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.862 6.395 -5.449 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.527 6.960 -5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.080 5.272 -5.939 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.595 5.163 -8.001 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.709 6.909 -7.906 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.934 6.240 -9.473 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.260 7.116 -8.113 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.500 5.062 -7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.373 4.079 -8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.031 4.190 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.941 4.932 -9.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.095 5.884 -8.860 1.00 0.00 H new ATOM 291 N ALA A 20 -5.084 3.192 -5.658 1.00 0.00 N ATOM 292 CA ALA A 20 -5.494 1.899 -6.188 1.00 0.00 C ATOM 293 C ALA A 20 -6.924 1.579 -5.782 1.00 0.00 C ATOM 294 O ALA A 20 -7.709 1.062 -6.580 1.00 0.00 O ATOM 295 CB ALA A 20 -4.548 0.808 -5.711 1.00 0.00 C ATOM 0 H ALA A 20 -4.281 3.150 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.452 1.945 -7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.867 -0.153 -6.115 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.537 1.028 -6.054 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.561 0.766 -4.622 1.00 0.00 H new ATOM 301 N GLY A 21 -7.259 1.901 -4.541 1.00 0.00 N ATOM 302 CA GLY A 21 -8.615 1.718 -4.074 1.00 0.00 C ATOM 303 C GLY A 21 -8.692 0.960 -2.769 1.00 0.00 C ATOM 304 O GLY A 21 -9.750 0.441 -2.409 1.00 0.00 O ATOM 0 H GLY A 21 -6.615 2.286 -3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.086 2.693 -3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.186 1.183 -4.833 1.00 0.00 H new ATOM 308 N MET A 22 -7.580 0.883 -2.059 1.00 0.00 N ATOM 309 CA MET A 22 -7.558 0.188 -0.783 1.00 0.00 C ATOM 310 C MET A 22 -7.403 1.173 0.364 1.00 0.00 C ATOM 311 O MET A 22 -7.366 2.385 0.146 1.00 0.00 O ATOM 312 CB MET A 22 -6.449 -0.867 -0.742 1.00 0.00 C ATOM 313 CG MET A 22 -6.671 -2.018 -1.712 1.00 0.00 C ATOM 314 SD MET A 22 -6.337 -1.569 -3.428 1.00 0.00 S ATOM 315 CE MET A 22 -6.894 -3.041 -4.280 1.00 0.00 C ATOM 0 H MET A 22 -6.688 1.289 -2.341 1.00 0.00 H new ATOM 0 HA MET A 22 -8.512 -0.327 -0.669 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.496 -0.390 -0.969 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.374 -1.264 0.270 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.030 -2.853 -1.429 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.701 -2.364 -1.627 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.106 -2.800 -5.322 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.116 -3.804 -4.235 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.799 -3.417 -3.803 1.00 0.00 H new ATOM 325 N ARG A 23 -7.328 0.660 1.584 1.00 0.00 N ATOM 326 CA ARG A 23 -7.260 1.526 2.756 1.00 0.00 C ATOM 327 C ARG A 23 -5.845 1.591 3.325 1.00 0.00 C ATOM 328 O ARG A 23 -5.212 2.647 3.326 1.00 0.00 O ATOM 329 CB ARG A 23 -8.261 1.051 3.816 1.00 0.00 C ATOM 330 CG ARG A 23 -9.704 1.220 3.375 1.00 0.00 C ATOM 331 CD ARG A 23 -10.676 1.135 4.539 1.00 0.00 C ATOM 332 NE ARG A 23 -10.827 -0.225 5.044 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.636 -0.552 6.048 1.00 0.00 C ATOM 334 NH1 ARG A 23 -12.351 0.385 6.661 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.733 -1.817 6.430 1.00 0.00 N ATOM 0 H ARG A 23 -7.313 -0.339 1.789 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.527 2.537 2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.075 0.001 4.041 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.099 1.609 4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.819 2.183 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.950 0.452 2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.330 1.782 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.649 1.512 4.224 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.282 -0.966 4.603 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.280 1.358 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.971 0.132 7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.188 -2.537 5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.352 -2.071 7.200 1.00 0.00 H new ATOM 349 N PHE A 24 -5.349 0.459 3.791 1.00 0.00 N ATOM 350 CA PHE A 24 -4.029 0.393 4.413 1.00 0.00 C ATOM 351 C PHE A 24 -3.122 -0.495 3.589 1.00 0.00 C ATOM 352 O PHE A 24 -3.604 -1.366 2.872 1.00 0.00 O ATOM 353 CB PHE A 24 -4.123 -0.162 5.837 1.00 0.00 C ATOM 354 CG PHE A 24 -5.534 -0.371 6.300 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.281 -1.406 5.777 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.117 0.466 7.232 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.583 -1.610 6.168 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.425 0.269 7.634 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.160 -0.772 7.100 1.00 0.00 C ATOM 0 H PHE A 24 -5.840 -0.434 3.752 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.621 1.403 4.458 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.588 -1.110 5.886 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.621 0.523 6.520 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.836 -2.067 5.048 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.546 1.282 7.650 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.153 -2.425 5.746 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.872 0.928 8.364 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.182 -0.929 7.411 1.00 0.00 H new ATOM 369 N GLY A 25 -1.820 -0.306 3.730 1.00 0.00 N ATOM 370 CA GLY A 25 -0.873 -1.019 2.893 1.00 0.00 C ATOM 371 C GLY A 25 0.316 -1.549 3.665 1.00 0.00 C ATOM 372 O GLY A 25 0.778 -0.916 4.617 1.00 0.00 O ATOM 0 H GLY A 25 -1.399 0.328 4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.382 -1.850 2.405 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.520 -0.354 2.105 1.00 0.00 H new ATOM 376 N LYS A 26 0.800 -2.716 3.267 1.00 0.00 N ATOM 377 CA LYS A 26 2.007 -3.285 3.842 1.00 0.00 C ATOM 378 C LYS A 26 3.135 -3.258 2.827 1.00 0.00 C ATOM 379 O LYS A 26 2.910 -3.030 1.638 1.00 0.00 O ATOM 380 CB LYS A 26 1.781 -4.725 4.302 1.00 0.00 C ATOM 381 CG LYS A 26 0.872 -4.854 5.507 1.00 0.00 C ATOM 382 CD LYS A 26 0.887 -6.274 6.050 1.00 0.00 C ATOM 383 CE LYS A 26 -0.134 -6.471 7.158 1.00 0.00 C ATOM 384 NZ LYS A 26 -1.530 -6.413 6.648 1.00 0.00 N ATOM 0 H LYS A 26 0.370 -3.291 2.542 1.00 0.00 H new ATOM 0 HA LYS A 26 2.274 -2.680 4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.356 -5.296 3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.745 -5.175 4.538 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.192 -4.160 6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.145 -4.577 5.231 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.682 -6.974 5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.882 -6.507 6.429 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.036 -7.434 7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.006 -5.704 7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.184 -6.734 7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.762 -5.435 6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.621 -7.030 5.816 1.00 0.00 H new ATOM 398 N CYS A 27 4.341 -3.507 3.298 1.00 0.00 N ATOM 399 CA CYS A 27 5.508 -3.488 2.436 1.00 0.00 C ATOM 400 C CYS A 27 6.028 -4.900 2.215 1.00 0.00 C ATOM 401 O CYS A 27 6.546 -5.534 3.140 1.00 0.00 O ATOM 402 CB CYS A 27 6.607 -2.615 3.041 1.00 0.00 C ATOM 403 SG CYS A 27 8.020 -2.329 1.927 1.00 0.00 S ATOM 0 H CYS A 27 4.539 -3.725 4.274 1.00 0.00 H new ATOM 0 HA CYS A 27 5.216 -3.066 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.179 -1.653 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.968 -3.084 3.956 1.00 0.00 H new ATOM 408 N ILE A 28 5.881 -5.399 0.996 1.00 0.00 N ATOM 409 CA ILE A 28 6.344 -6.722 0.658 1.00 0.00 C ATOM 410 C ILE A 28 7.427 -6.570 -0.414 1.00 0.00 C ATOM 411 O ILE A 28 7.675 -5.443 -0.841 1.00 0.00 O ATOM 412 CB ILE A 28 5.131 -7.595 0.222 1.00 0.00 C ATOM 413 CG1 ILE A 28 4.176 -7.749 1.410 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.537 -8.963 -0.301 1.00 0.00 C ATOM 415 CD1 ILE A 28 3.136 -8.834 1.231 1.00 0.00 C ATOM 0 H ILE A 28 5.440 -4.897 0.225 1.00 0.00 H new ATOM 0 HA ILE A 28 6.791 -7.241 1.506 1.00 0.00 H new ATOM 0 HB ILE A 28 4.639 -7.083 -0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.759 -7.964 2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.669 -6.799 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.646 -9.522 -0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.185 -8.843 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.071 -9.507 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.500 -8.878 2.115 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.525 -8.612 0.356 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.632 -9.795 1.093 1.00 0.00 H new ATOM 427 N ASN A 29 8.066 -7.671 -0.829 1.00 0.00 N ATOM 428 CA ASN A 29 9.274 -7.633 -1.677 1.00 0.00 C ATOM 429 C ASN A 29 9.235 -6.539 -2.748 1.00 0.00 C ATOM 430 O ASN A 29 10.227 -5.836 -2.952 1.00 0.00 O ATOM 431 CB ASN A 29 9.527 -9.000 -2.333 1.00 0.00 C ATOM 432 CG ASN A 29 8.419 -9.438 -3.277 1.00 0.00 C ATOM 433 OD1 ASN A 29 8.432 -9.115 -4.464 1.00 0.00 O ATOM 434 ND2 ASN A 29 7.465 -10.199 -2.764 1.00 0.00 N ATOM 0 H ASN A 29 7.764 -8.615 -0.589 1.00 0.00 H new ATOM 0 HA ASN A 29 10.099 -7.389 -1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.467 -8.961 -2.883 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.646 -9.752 -1.552 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.708 -10.538 -3.358 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.487 -10.447 -1.775 1.00 0.00 H new ATOM 441 N GLY A 30 8.107 -6.390 -3.419 1.00 0.00 N ATOM 442 CA GLY A 30 7.952 -5.296 -4.352 1.00 0.00 C ATOM 443 C GLY A 30 6.502 -4.941 -4.562 1.00 0.00 C ATOM 444 O GLY A 30 6.150 -4.283 -5.542 1.00 0.00 O ATOM 0 H GLY A 30 7.297 -7.005 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.490 -4.423 -3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.402 -5.566 -5.307 1.00 0.00 H new ATOM 448 N LYS A 31 5.646 -5.392 -3.656 1.00 0.00 N ATOM 449 CA LYS A 31 4.228 -5.185 -3.824 1.00 0.00 C ATOM 450 C LYS A 31 3.643 -4.481 -2.615 1.00 0.00 C ATOM 451 O LYS A 31 4.127 -4.652 -1.492 1.00 0.00 O ATOM 452 CB LYS A 31 3.540 -6.525 -4.065 1.00 0.00 C ATOM 453 CG LYS A 31 3.571 -7.452 -2.865 1.00 0.00 C ATOM 454 CD LYS A 31 3.088 -8.855 -3.200 1.00 0.00 C ATOM 455 CE LYS A 31 1.655 -8.877 -3.719 1.00 0.00 C ATOM 456 NZ LYS A 31 1.580 -8.643 -5.186 1.00 0.00 N ATOM 0 H LYS A 31 5.911 -5.896 -2.810 1.00 0.00 H new ATOM 0 HA LYS A 31 4.061 -4.546 -4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.503 -6.345 -4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.018 -7.022 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.588 -7.504 -2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.948 -7.036 -2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.748 -9.292 -3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.157 -9.481 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.201 -9.840 -3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.072 -8.115 -3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.026 -7.783 -5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.540 -8.527 -5.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.121 -9.456 -5.644 1.00 0.00 H new ATOM 470 N CYS A 32 2.612 -3.690 -2.841 1.00 0.00 N ATOM 471 CA CYS A 32 1.882 -3.086 -1.745 1.00 0.00 C ATOM 472 C CYS A 32 0.719 -3.985 -1.387 1.00 0.00 C ATOM 473 O CYS A 32 -0.368 -3.853 -1.954 1.00 0.00 O ATOM 474 CB CYS A 32 1.349 -1.701 -2.113 1.00 0.00 C ATOM 475 SG CYS A 32 1.031 -0.624 -0.680 1.00 0.00 S ATOM 0 H CYS A 32 2.263 -3.452 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 32 2.562 -2.969 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.066 -1.210 -2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.425 -1.817 -2.679 1.00 0.00 H new ATOM 480 N ASP A 33 0.946 -4.926 -0.487 1.00 0.00 N ATOM 481 CA ASP A 33 -0.128 -5.794 -0.041 1.00 0.00 C ATOM 482 C ASP A 33 -1.007 -5.044 0.937 1.00 0.00 C ATOM 483 O ASP A 33 -0.615 -4.757 2.068 1.00 0.00 O ATOM 484 CB ASP A 33 0.411 -7.073 0.593 1.00 0.00 C ATOM 485 CG ASP A 33 -0.688 -7.892 1.244 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.437 -8.570 0.508 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.817 -7.860 2.485 1.00 0.00 O ATOM 0 H ASP A 33 1.852 -5.107 -0.056 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.718 -6.088 -0.909 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.908 -7.674 -0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.164 -6.818 1.339 1.00 0.00 H new ATOM 492 N CYS A 34 -2.189 -4.699 0.476 1.00 0.00 N ATOM 493 CA CYS A 34 -3.070 -3.832 1.224 1.00 0.00 C ATOM 494 C CYS A 34 -4.292 -4.572 1.732 1.00 0.00 C ATOM 495 O CYS A 34 -4.540 -5.721 1.375 1.00 0.00 O ATOM 496 CB CYS A 34 -3.534 -2.691 0.331 1.00 0.00 C ATOM 497 SG CYS A 34 -2.192 -1.746 -0.445 1.00 0.00 S ATOM 0 H CYS A 34 -2.564 -5.009 -0.421 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.512 -3.455 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.175 -3.097 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.146 -2.010 0.922 1.00 0.00 H new ATOM 502 N THR A 35 -5.053 -3.893 2.569 1.00 0.00 N ATOM 503 CA THR A 35 -6.361 -4.354 2.943 1.00 0.00 C ATOM 504 C THR A 35 -7.359 -3.270 2.574 1.00 0.00 C ATOM 505 O THR A 35 -7.209 -2.113 2.974 1.00 0.00 O ATOM 506 CB THR A 35 -6.458 -4.675 4.443 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.466 -5.651 4.800 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.848 -5.197 4.778 1.00 0.00 C ATOM 0 H THR A 35 -4.777 -3.012 3.003 1.00 0.00 H new ATOM 0 HA THR A 35 -6.575 -5.282 2.412 1.00 0.00 H new ATOM 0 HB THR A 35 -6.279 -3.763 5.012 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.532 -5.850 5.757 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.906 -5.421 5.843 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.591 -4.441 4.526 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.044 -6.103 4.205 1.00 0.00 H new ATOM 516 N PRO A 36 -8.349 -3.609 1.755 1.00 0.00 N ATOM 517 CA PRO A 36 -9.332 -2.653 1.298 1.00 0.00 C ATOM 518 C PRO A 36 -10.475 -2.476 2.287 1.00 0.00 C ATOM 519 O PRO A 36 -10.364 -2.820 3.466 1.00 0.00 O ATOM 520 CB PRO A 36 -9.825 -3.279 0.000 1.00 0.00 C ATOM 521 CG PRO A 36 -9.699 -4.749 0.209 1.00 0.00 C ATOM 522 CD PRO A 36 -8.586 -4.954 1.207 1.00 0.00 C ATOM 0 HA PRO A 36 -8.919 -1.652 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.857 -2.997 -0.207 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.227 -2.948 -0.850 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.634 -5.168 0.581 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.474 -5.255 -0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.874 -5.658 1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.691 -5.355 0.731 1.00 0.00 H new ATOM 530 N LYS A 37 -11.555 -1.908 1.798 1.00 0.00 N ATOM 531 CA LYS A 37 -12.738 -1.683 2.607 1.00 0.00 C ATOM 532 C LYS A 37 -13.695 -2.865 2.474 1.00 0.00 C ATOM 533 O LYS A 37 -13.775 -3.676 3.420 1.00 0.00 O ATOM 534 CB LYS A 37 -13.434 -0.350 2.255 1.00 0.00 C ATOM 535 CG LYS A 37 -13.782 -0.141 0.781 1.00 0.00 C ATOM 536 CD LYS A 37 -12.578 0.298 -0.045 1.00 0.00 C ATOM 537 CE LYS A 37 -12.987 0.728 -1.444 1.00 0.00 C ATOM 538 NZ LYS A 37 -13.717 -0.346 -2.171 1.00 0.00 N ATOM 539 OXT LYS A 37 -14.335 -3.004 1.411 1.00 0.00 O ATOM 0 H LYS A 37 -11.641 -1.589 0.833 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.425 -1.604 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.352 -0.278 2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.789 0.469 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.182 -1.068 0.370 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.568 0.610 0.699 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.073 1.123 0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.862 -0.521 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.618 1.615 -1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.099 1.009 -2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.842 -0.069 -3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.171 -1.230 -2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.649 -0.491 -1.732 1.00 0.00 H new TER 553 LYS A 37