USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 279 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 HD1:sc= -0.578 K(o=-1.3,f=-4) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.757 X(o=-1.3,f=-1.6) USER MOD Single : A 4 ASN : amide:sc= -1.98! K(o=-2!,f=-0.0069) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -1.14 (180deg=-2.39!) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0262 USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.0666 (180deg=-0.354) USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -1.79! (180deg=-2.93!) USER MOD Single : A 19 LYS NZ :NH3+ 135:sc= -0.377 (180deg=-1.79) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.97! K(o=-2!,f=-0.026) 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+ -171:sc=-0.00258 (180deg=-0.086) USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 -2.341 -5.077 -4.775 1.00 0.00 N ATOM 20 CA GLY A 2 -1.200 -4.299 -4.348 1.00 0.00 C ATOM 21 C GLY A 2 -0.849 -3.206 -5.332 1.00 0.00 C ATOM 22 O GLY A 2 -1.535 -3.022 -6.344 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.410 -3.855 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.341 -4.958 -4.219 1.00 0.00 H new ATOM 26 N ILE A 3 0.216 -2.479 -5.034 1.00 0.00 N ATOM 27 CA ILE A 3 0.661 -1.382 -5.874 1.00 0.00 C ATOM 28 C ILE A 3 2.142 -1.532 -6.193 1.00 0.00 C ATOM 29 O ILE A 3 2.880 -2.202 -5.472 1.00 0.00 O ATOM 30 CB ILE A 3 0.413 -0.016 -5.197 1.00 0.00 C ATOM 31 CG1 ILE A 3 1.018 0.004 -3.791 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.076 0.292 -5.145 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.747 1.279 -3.022 1.00 0.00 C ATOM 0 H ILE A 3 0.793 -2.633 -4.207 1.00 0.00 H new ATOM 0 HA ILE A 3 0.083 -1.416 -6.797 1.00 0.00 H new ATOM 0 HB ILE A 3 0.901 0.756 -5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.624 -0.840 -3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.096 -0.139 -3.868 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.231 1.258 -4.665 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.477 0.322 -6.158 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.588 -0.483 -4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.208 1.215 -2.037 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.166 2.127 -3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.329 1.415 -2.911 1.00 0.00 H new ATOM 45 N ASN A 4 2.565 -0.899 -7.281 1.00 0.00 N ATOM 46 CA ASN A 4 3.948 -0.994 -7.760 1.00 0.00 C ATOM 47 C ASN A 4 4.924 -0.222 -6.870 1.00 0.00 C ATOM 48 O ASN A 4 6.085 -0.023 -7.237 1.00 0.00 O ATOM 49 CB ASN A 4 4.060 -0.487 -9.208 1.00 0.00 C ATOM 50 CG ASN A 4 3.974 1.032 -9.349 1.00 0.00 C ATOM 51 OD1 ASN A 4 4.613 1.613 -10.225 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.178 1.685 -8.513 1.00 0.00 N ATOM 0 H ASN A 4 1.966 -0.307 -7.857 1.00 0.00 H new ATOM 0 HA ASN A 4 4.220 -2.049 -7.721 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.007 -0.826 -9.628 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.267 -0.941 -9.802 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.083 2.698 -8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.661 1.174 -7.797 1.00 0.00 H new ATOM 59 N VAL A 5 4.454 0.212 -5.711 1.00 0.00 N ATOM 60 CA VAL A 5 5.289 0.927 -4.762 1.00 0.00 C ATOM 61 C VAL A 5 6.049 -0.066 -3.898 1.00 0.00 C ATOM 62 O VAL A 5 5.482 -1.057 -3.441 1.00 0.00 O ATOM 63 CB VAL A 5 4.446 1.845 -3.851 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.333 2.641 -2.906 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.581 2.775 -4.683 1.00 0.00 C ATOM 0 H VAL A 5 3.490 0.079 -5.404 1.00 0.00 H new ATOM 0 HA VAL A 5 5.986 1.545 -5.329 1.00 0.00 H new ATOM 0 HB VAL A 5 3.793 1.214 -3.248 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.713 3.279 -2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.903 1.956 -2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.019 3.259 -3.485 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.994 3.414 -4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.217 3.394 -5.316 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.910 2.186 -5.308 1.00 0.00 H new ATOM 75 N LYS A 6 7.328 0.188 -3.689 1.00 0.00 N ATOM 76 CA LYS A 6 8.140 -0.675 -2.852 1.00 0.00 C ATOM 77 C LYS A 6 8.023 -0.237 -1.400 1.00 0.00 C ATOM 78 O LYS A 6 8.107 0.955 -1.100 1.00 0.00 O ATOM 79 CB LYS A 6 9.596 -0.640 -3.309 1.00 0.00 C ATOM 80 CG LYS A 6 9.766 -0.939 -4.790 1.00 0.00 C ATOM 81 CD LYS A 6 11.229 -1.076 -5.175 1.00 0.00 C ATOM 82 CE LYS A 6 11.853 -2.315 -4.555 1.00 0.00 C ATOM 83 NZ LYS A 6 13.255 -2.513 -4.998 1.00 0.00 N ATOM 0 H LYS A 6 7.826 0.984 -4.087 1.00 0.00 H new ATOM 0 HA LYS A 6 7.781 -1.700 -2.941 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.014 0.343 -3.093 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.169 -1.364 -2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.238 -1.860 -5.038 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.309 -0.142 -5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.318 -1.127 -6.260 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.776 -0.191 -4.851 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.825 -2.230 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.262 -3.191 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.643 -3.369 -4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.280 -2.620 -6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.826 -1.689 -4.721 1.00 0.00 H new ATOM 97 N CYS A 7 7.819 -1.193 -0.506 1.00 0.00 N ATOM 98 CA CYS A 7 7.607 -0.872 0.897 1.00 0.00 C ATOM 99 C CYS A 7 8.899 -0.406 1.552 1.00 0.00 C ATOM 100 O CYS A 7 9.791 -1.210 1.832 1.00 0.00 O ATOM 101 CB CYS A 7 7.055 -2.068 1.675 1.00 0.00 C ATOM 102 SG CYS A 7 6.748 -1.692 3.434 1.00 0.00 S ATOM 0 H CYS A 7 7.796 -2.189 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 7 6.873 -0.066 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.125 -2.398 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.759 -2.897 1.604 1.00 0.00 H new ATOM 107 N LYS A 8 9.013 0.893 1.775 1.00 0.00 N ATOM 108 CA LYS A 8 10.112 1.430 2.535 1.00 0.00 C ATOM 109 C LYS A 8 9.700 1.465 3.995 1.00 0.00 C ATOM 110 O LYS A 8 10.493 1.180 4.892 1.00 0.00 O ATOM 111 CB LYS A 8 10.456 2.840 2.048 1.00 0.00 C ATOM 112 CG LYS A 8 10.614 2.953 0.535 1.00 0.00 C ATOM 113 CD LYS A 8 11.784 2.132 0.005 1.00 0.00 C ATOM 114 CE LYS A 8 13.108 2.886 0.090 1.00 0.00 C ATOM 115 NZ LYS A 8 13.521 3.169 1.490 1.00 0.00 N ATOM 0 H LYS A 8 8.351 1.591 1.436 1.00 0.00 H new ATOM 0 HA LYS A 8 10.997 0.806 2.408 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.674 3.526 2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.382 3.162 2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.695 2.623 0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.758 3.999 0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.860 1.204 0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.591 1.857 -1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.886 2.302 -0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.021 3.826 -0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.558 3.230 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.106 4.071 1.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.188 2.404 2.111 1.00 0.00 H new ATOM 129 N HIS A 9 8.437 1.821 4.211 1.00 0.00 N ATOM 130 CA HIS A 9 7.848 1.896 5.545 1.00 0.00 C ATOM 131 C HIS A 9 6.372 1.548 5.452 1.00 0.00 C ATOM 132 O HIS A 9 5.685 1.979 4.526 1.00 0.00 O ATOM 133 CB HIS A 9 8.014 3.303 6.139 1.00 0.00 C ATOM 134 CG HIS A 9 9.437 3.744 6.213 1.00 0.00 C ATOM 135 ND1 HIS A 9 10.089 4.315 5.146 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.358 3.630 7.197 1.00 0.00 C ATOM 137 CE1 HIS A 9 11.345 4.520 5.458 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.540 4.120 6.702 1.00 0.00 N ATOM 0 H HIS A 9 7.790 2.067 3.462 1.00 0.00 H new ATOM 0 HA HIS A 9 8.359 1.190 6.199 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.451 4.014 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.582 3.322 7.139 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.194 3.229 8.186 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.095 4.945 4.807 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.423 4.168 7.210 1.00 0.00 H new ATOM 147 N SER A 10 5.896 0.773 6.416 1.00 0.00 N ATOM 148 CA SER A 10 4.531 0.262 6.401 1.00 0.00 C ATOM 149 C SER A 10 3.496 1.386 6.466 1.00 0.00 C ATOM 150 O SER A 10 2.375 1.232 5.979 1.00 0.00 O ATOM 151 CB SER A 10 4.339 -0.719 7.558 1.00 0.00 C ATOM 152 OG SER A 10 4.928 -0.222 8.748 1.00 0.00 O ATOM 0 H SER A 10 6.441 0.481 7.227 1.00 0.00 H new ATOM 0 HA SER A 10 4.374 -0.257 5.455 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.275 -0.893 7.720 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.784 -1.681 7.302 1.00 0.00 H new ATOM 0 HG SER A 10 4.791 -0.866 9.474 1.00 0.00 H new ATOM 158 N GLY A 11 3.871 2.511 7.063 1.00 0.00 N ATOM 159 CA GLY A 11 2.986 3.659 7.102 1.00 0.00 C ATOM 160 C GLY A 11 2.981 4.412 5.785 1.00 0.00 C ATOM 161 O GLY A 11 1.957 4.962 5.373 1.00 0.00 O ATOM 0 H GLY A 11 4.772 2.648 7.521 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.974 3.330 7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.296 4.330 7.903 1.00 0.00 H new ATOM 165 N GLN A 12 4.126 4.410 5.111 1.00 0.00 N ATOM 166 CA GLN A 12 4.282 5.096 3.840 1.00 0.00 C ATOM 167 C GLN A 12 3.486 4.416 2.735 1.00 0.00 C ATOM 168 O GLN A 12 3.253 5.005 1.682 1.00 0.00 O ATOM 169 CB GLN A 12 5.755 5.143 3.443 1.00 0.00 C ATOM 170 CG GLN A 12 6.522 6.300 4.056 1.00 0.00 C ATOM 171 CD GLN A 12 7.984 6.350 3.637 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.834 6.803 4.401 1.00 0.00 O ATOM 173 NE2 GLN A 12 8.298 5.894 2.432 1.00 0.00 N ATOM 0 H GLN A 12 4.968 3.933 5.432 1.00 0.00 H new ATOM 0 HA GLN A 12 3.900 6.109 3.967 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.231 4.208 3.739 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.826 5.208 2.357 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.039 7.236 3.774 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.466 6.228 5.142 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.570 5.524 1.821 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.268 5.913 2.116 1.00 0.00 H new ATOM 182 N CYS A 13 3.065 3.186 2.976 1.00 0.00 N ATOM 183 CA CYS A 13 2.370 2.413 1.961 1.00 0.00 C ATOM 184 C CYS A 13 0.920 2.851 1.817 1.00 0.00 C ATOM 185 O CYS A 13 0.281 2.561 0.813 1.00 0.00 O ATOM 186 CB CYS A 13 2.452 0.922 2.281 1.00 0.00 C ATOM 187 SG CYS A 13 4.115 0.216 2.045 1.00 0.00 S ATOM 0 H CYS A 13 3.192 2.702 3.865 1.00 0.00 H new ATOM 0 HA CYS A 13 2.864 2.596 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.142 0.763 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.745 0.384 1.650 1.00 0.00 H new ATOM 192 N LEU A 14 0.413 3.574 2.809 1.00 0.00 N ATOM 193 CA LEU A 14 -0.969 4.042 2.784 1.00 0.00 C ATOM 194 C LEU A 14 -1.145 5.219 1.834 1.00 0.00 C ATOM 195 O LEU A 14 -2.160 5.327 1.147 1.00 0.00 O ATOM 196 CB LEU A 14 -1.420 4.443 4.186 1.00 0.00 C ATOM 197 CG LEU A 14 -1.996 3.309 5.035 1.00 0.00 C ATOM 198 CD1 LEU A 14 -0.954 2.229 5.270 1.00 0.00 C ATOM 199 CD2 LEU A 14 -2.510 3.848 6.359 1.00 0.00 C ATOM 0 H LEU A 14 0.937 3.849 3.640 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.586 3.219 2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.570 4.875 4.714 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.172 5.227 4.098 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.830 2.865 4.492 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.386 1.433 5.876 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.630 1.821 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.097 2.657 5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.917 3.029 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.691 4.318 6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.292 4.585 6.173 1.00 0.00 H new ATOM 211 N LYS A 15 -0.144 6.086 1.802 1.00 0.00 N ATOM 212 CA LYS A 15 -0.185 7.303 0.985 1.00 0.00 C ATOM 213 C LYS A 15 -0.518 7.017 -0.489 1.00 0.00 C ATOM 214 O LYS A 15 -1.470 7.587 -1.022 1.00 0.00 O ATOM 215 CB LYS A 15 1.131 8.084 1.108 1.00 0.00 C ATOM 216 CG LYS A 15 1.200 8.994 2.328 1.00 0.00 C ATOM 217 CD LYS A 15 1.044 8.227 3.630 1.00 0.00 C ATOM 218 CE LYS A 15 0.947 9.165 4.823 1.00 0.00 C ATOM 219 NZ LYS A 15 -0.247 10.056 4.741 1.00 0.00 N ATOM 0 H LYS A 15 0.718 5.973 2.336 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.996 7.918 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.959 7.376 1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.269 8.686 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.154 9.521 2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.418 9.750 2.259 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.150 7.605 3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.893 7.556 3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.899 8.579 5.741 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.850 9.773 4.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.450 10.452 5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.057 10.830 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.067 9.508 4.411 1.00 0.00 H new ATOM 233 N PRO A 16 0.239 6.143 -1.185 1.00 0.00 N ATOM 234 CA PRO A 16 -0.074 5.798 -2.572 1.00 0.00 C ATOM 235 C PRO A 16 -1.233 4.808 -2.673 1.00 0.00 C ATOM 236 O PRO A 16 -1.847 4.652 -3.729 1.00 0.00 O ATOM 237 CB PRO A 16 1.222 5.168 -3.078 1.00 0.00 C ATOM 238 CG PRO A 16 1.855 4.578 -1.866 1.00 0.00 C ATOM 239 CD PRO A 16 1.454 5.452 -0.708 1.00 0.00 C ATOM 0 HA PRO A 16 -0.393 6.665 -3.151 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.024 4.406 -3.832 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.870 5.913 -3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.519 3.552 -1.713 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.939 4.546 -1.971 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.252 4.862 0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.241 6.161 -0.452 1.00 0.00 H new ATOM 247 N CYS A 17 -1.539 4.165 -1.559 1.00 0.00 N ATOM 248 CA CYS A 17 -2.558 3.126 -1.520 1.00 0.00 C ATOM 249 C CYS A 17 -3.959 3.722 -1.571 1.00 0.00 C ATOM 250 O CYS A 17 -4.863 3.169 -2.202 1.00 0.00 O ATOM 251 CB CYS A 17 -2.403 2.295 -0.256 1.00 0.00 C ATOM 252 SG CYS A 17 -3.474 0.836 -0.202 1.00 0.00 S ATOM 0 H CYS A 17 -1.092 4.346 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.424 2.491 -2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.365 1.975 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.617 2.923 0.609 1.00 0.00 H new ATOM 257 N LYS A 18 -4.142 4.857 -0.910 1.00 0.00 N ATOM 258 CA LYS A 18 -5.430 5.530 -0.911 1.00 0.00 C ATOM 259 C LYS A 18 -5.729 6.089 -2.298 1.00 0.00 C ATOM 260 O LYS A 18 -6.875 6.380 -2.632 1.00 0.00 O ATOM 261 CB LYS A 18 -5.449 6.637 0.150 1.00 0.00 C ATOM 262 CG LYS A 18 -4.479 7.776 -0.121 1.00 0.00 C ATOM 263 CD LYS A 18 -5.148 8.959 -0.818 1.00 0.00 C ATOM 264 CE LYS A 18 -5.972 9.816 0.142 1.00 0.00 C ATOM 265 NZ LYS A 18 -7.202 9.130 0.622 1.00 0.00 N ATOM 0 H LYS A 18 -3.417 5.328 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.210 4.811 -0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.458 7.043 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.216 6.199 1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.045 8.111 0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.658 7.411 -0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.384 9.578 -1.288 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.793 8.589 -1.615 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.356 10.087 0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.251 10.744 -0.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.897 9.839 0.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.606 8.561 -0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.964 8.509 1.421 1.00 0.00 H new ATOM 279 N LYS A 19 -4.686 6.215 -3.114 1.00 0.00 N ATOM 280 CA LYS A 19 -4.841 6.688 -4.481 1.00 0.00 C ATOM 281 C LYS A 19 -5.182 5.512 -5.381 1.00 0.00 C ATOM 282 O LYS A 19 -5.619 5.676 -6.519 1.00 0.00 O ATOM 283 CB LYS A 19 -3.563 7.372 -4.979 1.00 0.00 C ATOM 284 CG LYS A 19 -3.044 8.465 -4.057 1.00 0.00 C ATOM 285 CD LYS A 19 -2.057 9.402 -4.756 1.00 0.00 C ATOM 286 CE LYS A 19 -0.819 8.684 -5.285 1.00 0.00 C ATOM 287 NZ LYS A 19 -1.060 8.024 -6.597 1.00 0.00 N ATOM 0 H LYS A 19 -3.726 5.995 -2.850 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.646 7.422 -4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.786 6.618 -5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.753 7.801 -5.963 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.885 9.046 -3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.558 8.008 -3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.562 9.899 -5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.748 10.180 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.003 9.400 -5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.499 7.936 -4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.265 8.223 -7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.144 6.997 -6.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.940 8.390 -7.013 1.00 0.00 H new ATOM 301 N ALA A 20 -4.978 4.319 -4.842 1.00 0.00 N ATOM 302 CA ALA A 20 -5.274 3.085 -5.552 1.00 0.00 C ATOM 303 C ALA A 20 -6.723 2.678 -5.324 1.00 0.00 C ATOM 304 O ALA A 20 -7.226 1.737 -5.944 1.00 0.00 O ATOM 305 CB ALA A 20 -4.337 1.982 -5.091 1.00 0.00 C ATOM 0 H ALA A 20 -4.604 4.180 -3.903 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.125 3.249 -6.619 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.566 1.062 -5.628 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.306 2.273 -5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.465 1.819 -4.021 1.00 0.00 H new ATOM 311 N GLY A 21 -7.386 3.397 -4.427 1.00 0.00 N ATOM 312 CA GLY A 21 -8.764 3.099 -4.102 1.00 0.00 C ATOM 313 C GLY A 21 -8.879 1.983 -3.089 1.00 0.00 C ATOM 314 O GLY A 21 -9.946 1.385 -2.926 1.00 0.00 O ATOM 0 H GLY A 21 -6.989 4.186 -3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.246 3.995 -3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.299 2.821 -5.010 1.00 0.00 H new ATOM 318 N MET A 22 -7.781 1.693 -2.407 1.00 0.00 N ATOM 319 CA MET A 22 -7.769 0.628 -1.422 1.00 0.00 C ATOM 320 C MET A 22 -7.955 1.194 -0.026 1.00 0.00 C ATOM 321 O MET A 22 -8.088 2.408 0.148 1.00 0.00 O ATOM 322 CB MET A 22 -6.475 -0.178 -1.493 1.00 0.00 C ATOM 323 CG MET A 22 -6.216 -0.802 -2.850 1.00 0.00 C ATOM 324 SD MET A 22 -7.500 -1.966 -3.339 1.00 0.00 S ATOM 325 CE MET A 22 -6.867 -2.505 -4.925 1.00 0.00 C ATOM 0 H MET A 22 -6.891 2.179 -2.519 1.00 0.00 H new ATOM 0 HA MET A 22 -8.599 -0.042 -1.647 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.639 0.472 -1.237 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.507 -0.967 -0.741 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.142 -0.014 -3.599 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.255 -1.315 -2.831 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.551 -3.233 -5.362 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.776 -1.647 -5.591 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.888 -2.964 -4.789 1.00 0.00 H new ATOM 335 N ARG A 23 -7.970 0.323 0.965 1.00 0.00 N ATOM 336 CA ARG A 23 -8.215 0.744 2.334 1.00 0.00 C ATOM 337 C ARG A 23 -6.898 1.076 3.037 1.00 0.00 C ATOM 338 O ARG A 23 -6.612 2.243 3.314 1.00 0.00 O ATOM 339 CB ARG A 23 -8.995 -0.341 3.076 1.00 0.00 C ATOM 340 CG ARG A 23 -9.520 0.083 4.430 1.00 0.00 C ATOM 341 CD ARG A 23 -10.763 -0.712 4.809 1.00 0.00 C ATOM 342 NE ARG A 23 -10.639 -2.129 4.467 1.00 0.00 N ATOM 343 CZ ARG A 23 -10.993 -3.129 5.270 1.00 0.00 C ATOM 344 NH1 ARG A 23 -11.430 -2.888 6.501 1.00 0.00 N ATOM 345 NH2 ARG A 23 -10.903 -4.375 4.839 1.00 0.00 N ATOM 0 H ARG A 23 -7.816 -0.679 0.850 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.818 1.652 2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.835 -0.656 2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.351 -1.211 3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.747 -0.062 5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.755 1.147 4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.943 -0.613 5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.630 -0.292 4.300 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.256 -2.366 3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.497 -1.928 6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.699 -3.663 7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.564 -4.565 3.896 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.173 -5.146 5.449 1.00 0.00 H new ATOM 359 N PHE A 24 -6.093 0.057 3.311 1.00 0.00 N ATOM 360 CA PHE A 24 -4.774 0.260 3.897 1.00 0.00 C ATOM 361 C PHE A 24 -3.717 -0.391 3.024 1.00 0.00 C ATOM 362 O PHE A 24 -4.034 -1.161 2.121 1.00 0.00 O ATOM 363 CB PHE A 24 -4.655 -0.338 5.305 1.00 0.00 C ATOM 364 CG PHE A 24 -5.942 -0.772 5.930 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.466 -2.004 5.615 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.616 0.033 6.833 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.635 -2.442 6.177 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.797 -0.396 7.407 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.309 -1.639 7.078 1.00 0.00 C ATOM 0 H PHE A 24 -6.331 -0.919 3.137 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.627 1.338 3.964 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.985 -1.197 5.261 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.186 0.400 5.956 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.946 -2.637 4.912 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.216 1.003 7.090 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.030 -3.413 5.917 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.319 0.236 8.110 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.232 -1.980 7.524 1.00 0.00 H new ATOM 379 N GLY A 25 -2.466 -0.099 3.324 1.00 0.00 N ATOM 380 CA GLY A 25 -1.359 -0.695 2.613 1.00 0.00 C ATOM 381 C GLY A 25 -0.397 -1.368 3.563 1.00 0.00 C ATOM 382 O GLY A 25 0.300 -0.699 4.327 1.00 0.00 O ATOM 0 H GLY A 25 -2.193 0.552 4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.735 -1.424 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.834 0.072 2.043 1.00 0.00 H new ATOM 386 N LYS A 26 -0.369 -2.688 3.536 1.00 0.00 N ATOM 387 CA LYS A 26 0.493 -3.445 4.424 1.00 0.00 C ATOM 388 C LYS A 26 1.844 -3.678 3.759 1.00 0.00 C ATOM 389 O LYS A 26 1.960 -3.637 2.531 1.00 0.00 O ATOM 390 CB LYS A 26 -0.163 -4.780 4.799 1.00 0.00 C ATOM 391 CG LYS A 26 -0.270 -5.768 3.648 1.00 0.00 C ATOM 392 CD LYS A 26 -1.167 -6.944 4.001 1.00 0.00 C ATOM 393 CE LYS A 26 -0.667 -7.693 5.225 1.00 0.00 C ATOM 394 NZ LYS A 26 -1.581 -8.799 5.606 1.00 0.00 N ATOM 0 H LYS A 26 -0.935 -3.259 2.907 1.00 0.00 H new ATOM 0 HA LYS A 26 0.647 -2.874 5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.409 -5.239 5.605 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.162 -4.584 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.664 -5.260 2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.724 -6.133 3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.180 -6.585 4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.219 -7.628 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.326 -8.095 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.568 -7.000 6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.206 -9.286 6.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.522 -8.413 5.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.656 -9.474 4.819 1.00 0.00 H new ATOM 408 N CYS A 27 2.862 -3.913 4.564 1.00 0.00 N ATOM 409 CA CYS A 27 4.201 -4.089 4.039 1.00 0.00 C ATOM 410 C CYS A 27 4.403 -5.523 3.586 1.00 0.00 C ATOM 411 O CYS A 27 4.373 -6.455 4.392 1.00 0.00 O ATOM 412 CB CYS A 27 5.250 -3.720 5.084 1.00 0.00 C ATOM 413 SG CYS A 27 6.913 -3.475 4.385 1.00 0.00 S ATOM 0 H CYS A 27 2.788 -3.986 5.579 1.00 0.00 H new ATOM 0 HA CYS A 27 4.319 -3.424 3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.940 -2.807 5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.293 -4.506 5.838 1.00 0.00 H new ATOM 418 N ILE A 28 4.590 -5.697 2.292 1.00 0.00 N ATOM 419 CA ILE A 28 4.829 -7.005 1.727 1.00 0.00 C ATOM 420 C ILE A 28 6.314 -7.147 1.404 1.00 0.00 C ATOM 421 O ILE A 28 7.038 -6.150 1.436 1.00 0.00 O ATOM 422 CB ILE A 28 3.920 -7.244 0.487 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.095 -8.519 0.669 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.707 -7.313 -0.811 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.210 -8.502 1.896 1.00 0.00 C ATOM 0 H ILE A 28 4.580 -4.939 1.609 1.00 0.00 H new ATOM 0 HA ILE A 28 4.567 -7.777 2.451 1.00 0.00 H new ATOM 0 HB ILE A 28 3.253 -6.385 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.474 -8.668 -0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.770 -9.372 0.731 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.023 -7.481 -1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.240 -6.375 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.423 -8.133 -0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.656 -9.439 1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.826 -8.385 2.787 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.509 -7.670 1.828 1.00 0.00 H new ATOM 437 N ASN A 29 6.738 -8.366 1.052 1.00 0.00 N ATOM 438 CA ASN A 29 8.164 -8.744 0.967 1.00 0.00 C ATOM 439 C ASN A 29 9.048 -7.635 0.402 1.00 0.00 C ATOM 440 O ASN A 29 10.134 -7.376 0.919 1.00 0.00 O ATOM 441 CB ASN A 29 8.327 -10.009 0.119 1.00 0.00 C ATOM 442 CG ASN A 29 7.845 -11.273 0.816 1.00 0.00 C ATOM 443 OD1 ASN A 29 8.260 -12.380 0.465 1.00 0.00 O ATOM 444 ND2 ASN A 29 7.002 -11.127 1.826 1.00 0.00 N ATOM 0 H ASN A 29 6.102 -9.127 0.815 1.00 0.00 H new ATOM 0 HA ASN A 29 8.494 -8.929 1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.776 -9.885 -0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.378 -10.127 -0.145 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.676 -11.945 2.340 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.679 -10.196 2.090 1.00 0.00 H new ATOM 451 N GLY A 30 8.590 -6.992 -0.654 1.00 0.00 N ATOM 452 CA GLY A 30 9.305 -5.842 -1.174 1.00 0.00 C ATOM 453 C GLY A 30 8.375 -4.741 -1.642 1.00 0.00 C ATOM 454 O GLY A 30 8.826 -3.690 -2.089 1.00 0.00 O ATOM 0 H GLY A 30 7.741 -7.240 -1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.966 -5.450 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.937 -6.157 -2.005 1.00 0.00 H new ATOM 458 N LYS A 31 7.076 -4.972 -1.527 1.00 0.00 N ATOM 459 CA LYS A 31 6.092 -4.050 -2.092 1.00 0.00 C ATOM 460 C LYS A 31 5.115 -3.554 -1.039 1.00 0.00 C ATOM 461 O LYS A 31 5.047 -4.087 0.067 1.00 0.00 O ATOM 462 CB LYS A 31 5.311 -4.708 -3.234 1.00 0.00 C ATOM 463 CG LYS A 31 6.120 -4.927 -4.500 1.00 0.00 C ATOM 464 CD LYS A 31 5.239 -5.435 -5.628 1.00 0.00 C ATOM 465 CE LYS A 31 6.033 -5.672 -6.901 1.00 0.00 C ATOM 466 NZ LYS A 31 5.160 -6.118 -8.021 1.00 0.00 N ATOM 0 H LYS A 31 6.677 -5.782 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 31 6.649 -3.197 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.929 -5.669 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.447 -4.088 -3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.596 -3.993 -4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.918 -5.644 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.757 -6.363 -5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.446 -4.713 -5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.548 -4.754 -7.185 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.800 -6.424 -6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.738 -6.269 -8.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.688 -7.007 -7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.443 -5.389 -8.214 1.00 0.00 H new ATOM 480 N CYS A 32 4.369 -2.524 -1.393 1.00 0.00 N ATOM 481 CA CYS A 32 3.242 -2.085 -0.595 1.00 0.00 C ATOM 482 C CYS A 32 1.989 -2.797 -1.076 1.00 0.00 C ATOM 483 O CYS A 32 1.409 -2.445 -2.102 1.00 0.00 O ATOM 484 CB CYS A 32 3.059 -0.569 -0.687 1.00 0.00 C ATOM 485 SG CYS A 32 4.429 0.388 0.044 1.00 0.00 S ATOM 0 H CYS A 32 4.526 -1.972 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 32 3.430 -2.332 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.952 -0.289 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.130 -0.294 -0.187 1.00 0.00 H new ATOM 490 N ASP A 33 1.598 -3.821 -0.349 1.00 0.00 N ATOM 491 CA ASP A 33 0.444 -4.625 -0.730 1.00 0.00 C ATOM 492 C ASP A 33 -0.793 -4.120 -0.007 1.00 0.00 C ATOM 493 O ASP A 33 -0.852 -4.122 1.217 1.00 0.00 O ATOM 494 CB ASP A 33 0.683 -6.096 -0.406 1.00 0.00 C ATOM 495 CG ASP A 33 -0.354 -7.013 -1.021 1.00 0.00 C ATOM 496 OD1 ASP A 33 -0.238 -7.324 -2.228 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.277 -7.444 -0.301 1.00 0.00 O ATOM 0 H ASP A 33 2.058 -4.121 0.510 1.00 0.00 H new ATOM 0 HA ASP A 33 0.292 -4.534 -1.805 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.672 -6.385 -0.762 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.682 -6.229 0.676 1.00 0.00 H new ATOM 502 N CYS A 34 -1.772 -3.682 -0.763 1.00 0.00 N ATOM 503 CA CYS A 34 -2.933 -3.033 -0.186 1.00 0.00 C ATOM 504 C CYS A 34 -4.023 -4.015 0.188 1.00 0.00 C ATOM 505 O CYS A 34 -4.138 -5.100 -0.382 1.00 0.00 O ATOM 506 CB CYS A 34 -3.502 -2.004 -1.149 1.00 0.00 C ATOM 507 SG CYS A 34 -2.484 -0.516 -1.342 1.00 0.00 S ATOM 0 H CYS A 34 -1.791 -3.762 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.591 -2.545 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.631 -2.470 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.493 -1.709 -0.803 1.00 0.00 H new ATOM 512 N THR A 35 -4.817 -3.621 1.164 1.00 0.00 N ATOM 513 CA THR A 35 -6.006 -4.353 1.523 1.00 0.00 C ATOM 514 C THR A 35 -7.227 -3.548 1.104 1.00 0.00 C ATOM 515 O THR A 35 -7.405 -2.414 1.554 1.00 0.00 O ATOM 516 CB THR A 35 -6.050 -4.614 3.034 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.965 -5.474 3.414 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.377 -5.229 3.449 1.00 0.00 C ATOM 0 H THR A 35 -4.653 -2.786 1.727 1.00 0.00 H new ATOM 0 HA THR A 35 -5.999 -5.316 1.012 1.00 0.00 H new ATOM 0 HB THR A 35 -5.949 -3.658 3.547 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.998 -5.635 4.380 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.377 -5.402 4.525 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.189 -4.550 3.191 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.517 -6.177 2.929 1.00 0.00 H new ATOM 526 N PRO A 36 -8.055 -4.093 0.204 1.00 0.00 N ATOM 527 CA PRO A 36 -9.270 -3.428 -0.261 1.00 0.00 C ATOM 528 C PRO A 36 -10.339 -3.346 0.827 1.00 0.00 C ATOM 529 O PRO A 36 -10.122 -3.753 1.973 1.00 0.00 O ATOM 530 CB PRO A 36 -9.750 -4.317 -1.421 1.00 0.00 C ATOM 531 CG PRO A 36 -8.593 -5.190 -1.748 1.00 0.00 C ATOM 532 CD PRO A 36 -7.880 -5.394 -0.453 1.00 0.00 C ATOM 0 HA PRO A 36 -9.080 -2.395 -0.553 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.619 -4.907 -1.131 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.045 -3.716 -2.281 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.923 -6.139 -2.170 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.942 -4.722 -2.487 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.316 -6.206 0.129 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.828 -5.637 -0.601 1.00 0.00 H new ATOM 540 N LYS A 37 -11.482 -2.797 0.459 1.00 0.00 N ATOM 541 CA LYS A 37 -12.616 -2.685 1.362 1.00 0.00 C ATOM 542 C LYS A 37 -13.224 -4.060 1.617 1.00 0.00 C ATOM 543 O LYS A 37 -13.017 -4.605 2.717 1.00 0.00 O ATOM 544 CB LYS A 37 -13.674 -1.747 0.776 1.00 0.00 C ATOM 545 CG LYS A 37 -13.208 -0.309 0.608 1.00 0.00 C ATOM 546 CD LYS A 37 -14.274 0.533 -0.076 1.00 0.00 C ATOM 547 CE LYS A 37 -13.833 1.975 -0.259 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.641 2.672 1.040 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.887 -4.597 0.705 1.00 0.00 O ATOM 0 H LYS A 37 -11.652 -2.416 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.266 -2.271 2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.987 -2.132 -0.195 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.552 -1.759 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.973 0.117 1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.290 -0.287 0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.509 0.100 -1.048 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.190 0.507 0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.901 1.999 -0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.578 2.509 -0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.490 3.687 0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.486 2.542 1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.812 2.276 1.527 1.00 0.00 H new