USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 310 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 15 CYS SG : rot 147:sc= -2.35 USER MOD Set 1.2: A 20 CYS SG : rot -169:sc= -2.01 USER MOD Set 1.3: A 38 CYS SG : rot -153:sc= -0.974! USER MOD Set 1.4: A 41 HIS : no HD1:sc= -9.94! C(o=-15!,f=-18!) USER MOD Set 2.1: A 30 CYS SG : rot 161:sc= 0.781 USER MOD Set 2.2: A 33 CYS SG : rot -52:sc= -1.42 USER MOD Set 2.3: A 47 HIS : no HE2:sc= -6.03! C(o=-7.1!,f=-7.7!) USER MOD Set 2.4: A 49 CYS SG : rot 54:sc= -0.446 USER MOD Set 3.1: A 27 LYS NZ :NH3+ 165:sc=-0.00839 (180deg=-0.154) USER MOD Set 3.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 13 ASN : amide:sc= 0.147 K(o=-0.79,f=-2.7!) USER MOD Set 4.2: A 36 ASN : amide:sc= -0.933 K(o=-0.79,f=-2.9) USER MOD Single : A 12 THR OG1 : rot -22:sc= 0.123 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0312) USER MOD Single : A 22 GLN : amide:sc= -1.87 K(o=-1.9,f=-2.9) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -61:sc= 0.102 USER MOD Single : A 40 LYS NZ :NH3+ -117:sc= -0.0287 (180deg=-1.45) USER MOD Single : A 43 HIS : no HD1:sc= -3.77! C(o=-3.8!,f=-5.3!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.263 -2.820 -6.432 1.00 0.00 N ATOM 152 CA THR A 12 -8.368 -2.228 -5.445 1.00 0.00 C ATOM 153 C THR A 12 -6.959 -2.795 -5.571 1.00 0.00 C ATOM 154 O THR A 12 -6.770 -4.010 -5.607 1.00 0.00 O ATOM 155 CB THR A 12 -8.878 -2.463 -4.011 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.115 -3.860 -3.799 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.159 -1.682 -3.757 1.00 0.00 C ATOM 0 HA THR A 12 -8.344 -1.156 -5.642 1.00 0.00 H new ATOM 0 HB THR A 12 -8.115 -2.114 -3.315 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.247 -4.304 -4.663 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.500 -1.864 -2.738 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.969 -0.617 -3.891 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.927 -2.005 -4.460 1.00 0.00 H new ATOM 165 N ASN A 13 -5.972 -1.907 -5.636 1.00 0.00 N ATOM 166 CA ASN A 13 -4.579 -2.320 -5.757 1.00 0.00 C ATOM 167 C ASN A 13 -3.916 -2.408 -4.386 1.00 0.00 C ATOM 168 O ASN A 13 -4.515 -2.053 -3.371 1.00 0.00 O ATOM 169 CB ASN A 13 -3.810 -1.340 -6.645 1.00 0.00 C ATOM 170 CG ASN A 13 -3.984 0.100 -6.203 1.00 0.00 C ATOM 171 OD1 ASN A 13 -3.274 0.580 -5.319 1.00 0.00 O ATOM 172 ND2 ASN A 13 -4.932 0.797 -6.817 1.00 0.00 N ATOM 0 H ASN A 13 -6.111 -0.897 -5.607 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.558 -3.309 -6.215 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.751 -1.596 -6.631 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.150 -1.444 -7.675 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.095 1.771 -6.562 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.497 0.359 -7.544 1.00 0.00 H new ATOM 179 N LYS A 14 -2.676 -2.885 -4.364 1.00 0.00 N ATOM 180 CA LYS A 14 -1.930 -3.019 -3.118 1.00 0.00 C ATOM 181 C LYS A 14 -0.584 -2.307 -3.211 1.00 0.00 C ATOM 182 O LYS A 14 0.263 -2.663 -4.031 1.00 0.00 O ATOM 183 CB LYS A 14 -1.715 -4.497 -2.785 1.00 0.00 C ATOM 184 CG LYS A 14 -0.723 -4.728 -1.658 1.00 0.00 C ATOM 185 CD LYS A 14 -0.313 -6.189 -1.567 1.00 0.00 C ATOM 186 CE LYS A 14 1.038 -6.347 -0.887 1.00 0.00 C ATOM 187 NZ LYS A 14 2.161 -5.983 -1.795 1.00 0.00 N ATOM 0 H LYS A 14 -2.166 -3.185 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.513 -2.555 -2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.672 -4.942 -2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.365 -5.015 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.161 -4.110 -1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.165 -4.414 -0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.068 -6.746 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.270 -6.619 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.072 -5.719 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.159 -7.378 -0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.064 -6.262 -1.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.047 -6.477 -2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.158 -4.956 -1.957 1.00 0.00 H new ATOM 201 N CYS A 15 -0.393 -1.300 -2.365 1.00 0.00 N ATOM 202 CA CYS A 15 0.850 -0.538 -2.351 1.00 0.00 C ATOM 203 C CYS A 15 2.057 -1.467 -2.255 1.00 0.00 C ATOM 204 O CYS A 15 1.961 -2.570 -1.718 1.00 0.00 O ATOM 205 CB CYS A 15 0.856 0.446 -1.179 1.00 0.00 C ATOM 206 SG CYS A 15 2.365 1.461 -1.069 1.00 0.00 S ATOM 0 H CYS A 15 -1.084 -0.993 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 15 0.916 0.019 -3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.007 1.106 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.737 -0.111 -0.250 1.00 0.00 H new ATOM 0 HG CYS A 15 2.064 2.638 -0.607 1.00 0.00 H new ATOM 211 N GLU A 16 3.190 -1.013 -2.781 1.00 0.00 N ATOM 212 CA GLU A 16 4.415 -1.804 -2.755 1.00 0.00 C ATOM 213 C GLU A 16 5.421 -1.217 -1.770 1.00 0.00 C ATOM 214 O GLU A 16 6.630 -1.391 -1.924 1.00 0.00 O ATOM 215 CB GLU A 16 5.033 -1.873 -4.153 1.00 0.00 C ATOM 216 CG GLU A 16 4.101 -2.454 -5.203 1.00 0.00 C ATOM 217 CD GLU A 16 4.847 -3.172 -6.312 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.931 -2.692 -6.704 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.347 -4.213 -6.786 1.00 0.00 O ATOM 0 H GLU A 16 3.285 -0.102 -3.230 1.00 0.00 H new ATOM 0 HA GLU A 16 4.160 -2.812 -2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.331 -0.870 -4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.940 -2.476 -4.111 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.410 -3.149 -4.726 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.500 -1.653 -5.634 1.00 0.00 H new ATOM 226 N ARG A 17 4.913 -0.520 -0.759 1.00 0.00 N ATOM 227 CA ARG A 17 5.767 0.094 0.251 1.00 0.00 C ATOM 228 C ARG A 17 5.728 -0.701 1.553 1.00 0.00 C ATOM 229 O ARG A 17 4.696 -1.262 1.919 1.00 0.00 O ATOM 230 CB ARG A 17 5.329 1.537 0.509 1.00 0.00 C ATOM 231 CG ARG A 17 6.479 2.469 0.857 1.00 0.00 C ATOM 232 CD ARG A 17 6.710 2.532 2.359 1.00 0.00 C ATOM 233 NE ARG A 17 7.198 3.841 2.783 1.00 0.00 N ATOM 234 CZ ARG A 17 7.111 4.289 4.031 1.00 0.00 C ATOM 235 NH1 ARG A 17 6.557 3.537 4.971 1.00 0.00 N ATOM 236 NH2 ARG A 17 7.578 5.492 4.339 1.00 0.00 N ATOM 0 H ARG A 17 3.915 -0.366 -0.617 1.00 0.00 H new ATOM 0 HA ARG A 17 6.790 0.093 -0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.819 1.917 -0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.604 1.548 1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.388 2.128 0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.266 3.469 0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.779 2.307 2.879 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.430 1.766 2.648 1.00 0.00 H new ATOM 0 HE ARG A 17 7.629 4.445 2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.196 2.612 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.491 3.883 5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.004 6.074 3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.511 5.835 5.297 1.00 0.00 H new ATOM 250 N ALA A 18 6.861 -0.745 2.247 1.00 0.00 N ATOM 251 CA ALA A 18 6.956 -1.469 3.508 1.00 0.00 C ATOM 252 C ALA A 18 6.157 -0.772 4.603 1.00 0.00 C ATOM 253 O ALA A 18 6.151 0.455 4.695 1.00 0.00 O ATOM 254 CB ALA A 18 8.413 -1.614 3.924 1.00 0.00 C ATOM 0 H ALA A 18 7.725 -0.288 1.957 1.00 0.00 H new ATOM 0 HA ALA A 18 6.531 -2.462 3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.470 -2.157 4.868 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.958 -2.163 3.156 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.856 -0.626 4.047 1.00 0.00 H new ATOM 260 N GLY A 19 5.484 -1.563 5.433 1.00 0.00 N ATOM 261 CA GLY A 19 4.690 -1.003 6.511 1.00 0.00 C ATOM 262 C GLY A 19 3.609 -0.067 6.009 1.00 0.00 C ATOM 263 O GLY A 19 3.316 0.950 6.639 1.00 0.00 O ATOM 0 H GLY A 19 5.474 -2.581 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.231 -1.813 7.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.343 -0.464 7.197 1.00 0.00 H new ATOM 267 N CYS A 20 3.014 -0.408 4.871 1.00 0.00 N ATOM 268 CA CYS A 20 1.961 0.410 4.283 1.00 0.00 C ATOM 269 C CYS A 20 0.790 -0.456 3.826 1.00 0.00 C ATOM 270 O CYS A 20 -0.358 -0.212 4.197 1.00 0.00 O ATOM 271 CB CYS A 20 2.509 1.211 3.100 1.00 0.00 C ATOM 272 SG CYS A 20 1.504 2.665 2.657 1.00 0.00 S ATOM 0 H CYS A 20 3.244 -1.246 4.337 1.00 0.00 H new ATOM 0 HA CYS A 20 1.603 1.101 5.047 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.521 1.540 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.581 0.555 2.233 1.00 0.00 H new ATOM 0 HG CYS A 20 1.904 3.137 1.514 1.00 0.00 H new ATOM 277 N ARG A 21 1.090 -1.468 3.018 1.00 0.00 N ATOM 278 CA ARG A 21 0.064 -2.370 2.510 1.00 0.00 C ATOM 279 C ARG A 21 -1.264 -1.638 2.333 1.00 0.00 C ATOM 280 O ARG A 21 -2.330 -2.199 2.584 1.00 0.00 O ATOM 281 CB ARG A 21 -0.119 -3.556 3.458 1.00 0.00 C ATOM 282 CG ARG A 21 -0.837 -3.199 4.749 1.00 0.00 C ATOM 283 CD ARG A 21 -0.495 -4.174 5.865 1.00 0.00 C ATOM 284 NE ARG A 21 -1.384 -5.333 5.872 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.541 -5.368 6.524 1.00 0.00 C ATOM 286 NH1 ARG A 21 -2.946 -4.314 7.219 1.00 0.00 N ATOM 287 NH2 ARG A 21 -3.295 -6.459 6.482 1.00 0.00 N ATOM 0 H ARG A 21 2.035 -1.683 2.701 1.00 0.00 H new ATOM 0 HA ARG A 21 0.390 -2.738 1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.679 -4.337 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.859 -3.972 3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.563 -2.188 5.051 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.914 -3.201 4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.536 -4.509 5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.559 -3.662 6.825 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.101 -6.161 5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.369 -3.474 7.254 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.835 -4.343 7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.986 -7.272 5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.183 -6.485 6.983 1.00 0.00 H new ATOM 301 N GLN A 22 -1.189 -0.384 1.899 1.00 0.00 N ATOM 302 CA GLN A 22 -2.384 0.424 1.690 1.00 0.00 C ATOM 303 C GLN A 22 -3.273 -0.188 0.613 1.00 0.00 C ATOM 304 O GLN A 22 -2.852 -1.085 -0.117 1.00 0.00 O ATOM 305 CB GLN A 22 -1.999 1.852 1.300 1.00 0.00 C ATOM 306 CG GLN A 22 -1.965 2.816 2.475 1.00 0.00 C ATOM 307 CD GLN A 22 -3.147 2.641 3.408 1.00 0.00 C ATOM 308 OE1 GLN A 22 -4.281 2.458 2.965 1.00 0.00 O ATOM 309 NE2 GLN A 22 -2.887 2.695 4.709 1.00 0.00 N ATOM 0 H GLN A 22 -0.314 0.094 1.685 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.943 0.449 2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.018 1.838 0.824 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.708 2.221 0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.041 2.669 3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.951 3.839 2.100 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.932 2.849 5.032 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.642 2.583 5.385 1.00 0.00 H new ATOM 318 N ARG A 23 -4.505 0.304 0.519 1.00 0.00 N ATOM 319 CA ARG A 23 -5.454 -0.196 -0.468 1.00 0.00 C ATOM 320 C ARG A 23 -6.148 0.957 -1.187 1.00 0.00 C ATOM 321 O ARG A 23 -7.259 1.346 -0.828 1.00 0.00 O ATOM 322 CB ARG A 23 -6.495 -1.094 0.202 1.00 0.00 C ATOM 323 CG ARG A 23 -5.896 -2.297 0.912 1.00 0.00 C ATOM 324 CD ARG A 23 -6.922 -3.404 1.095 1.00 0.00 C ATOM 325 NE ARG A 23 -7.937 -3.053 2.084 1.00 0.00 N ATOM 326 CZ ARG A 23 -8.566 -3.945 2.841 1.00 0.00 C ATOM 327 NH1 ARG A 23 -8.285 -5.235 2.722 1.00 0.00 N ATOM 328 NH2 ARG A 23 -9.478 -3.547 3.719 1.00 0.00 N ATOM 0 H ARG A 23 -4.868 1.048 1.114 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.901 -0.780 -1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.062 -0.504 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.201 -1.442 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.050 -2.675 0.338 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.511 -1.992 1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.404 -3.613 0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.416 -4.319 1.404 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.176 -2.068 2.200 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.585 -5.544 2.048 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.769 -5.918 3.304 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.697 -2.555 3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.960 -4.233 4.300 1.00 0.00 H new ATOM 342 N GLU A 24 -5.484 1.499 -2.204 1.00 0.00 N ATOM 343 CA GLU A 24 -6.037 2.608 -2.972 1.00 0.00 C ATOM 344 C GLU A 24 -7.069 2.110 -3.981 1.00 0.00 C ATOM 345 O GLU A 24 -7.008 0.968 -4.434 1.00 0.00 O ATOM 346 CB GLU A 24 -4.921 3.362 -3.697 1.00 0.00 C ATOM 347 CG GLU A 24 -4.317 4.490 -2.878 1.00 0.00 C ATOM 348 CD GLU A 24 -5.111 5.778 -2.984 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.313 6.260 -4.118 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.531 6.303 -1.931 1.00 0.00 O ATOM 0 H GLU A 24 -4.563 1.188 -2.514 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.532 3.287 -2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.134 2.658 -3.966 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.315 3.771 -4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.263 4.186 -1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.295 4.669 -3.212 1.00 0.00 H new ATOM 357 N MET A 25 -8.015 2.977 -4.326 1.00 0.00 N ATOM 358 CA MET A 25 -9.060 2.626 -5.282 1.00 0.00 C ATOM 359 C MET A 25 -8.534 2.696 -6.712 1.00 0.00 C ATOM 360 O MET A 25 -8.866 1.855 -7.547 1.00 0.00 O ATOM 361 CB MET A 25 -10.262 3.559 -5.121 1.00 0.00 C ATOM 362 CG MET A 25 -11.013 3.362 -3.814 1.00 0.00 C ATOM 363 SD MET A 25 -11.707 1.706 -3.654 1.00 0.00 S ATOM 364 CE MET A 25 -11.768 1.535 -1.873 1.00 0.00 C ATOM 0 H MET A 25 -8.080 3.926 -3.959 1.00 0.00 H new ATOM 0 HA MET A 25 -9.375 1.602 -5.080 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.920 4.592 -5.182 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.949 3.401 -5.953 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.338 3.551 -2.980 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.816 4.096 -3.747 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.176 0.558 -1.615 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.762 1.627 -1.464 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.403 2.316 -1.454 1.00 0.00 H new ATOM 374 N MET A 26 -7.714 3.705 -6.987 1.00 0.00 N ATOM 375 CA MET A 26 -7.142 3.884 -8.317 1.00 0.00 C ATOM 376 C MET A 26 -5.687 3.427 -8.349 1.00 0.00 C ATOM 377 O MET A 26 -4.976 3.513 -7.348 1.00 0.00 O ATOM 378 CB MET A 26 -7.238 5.350 -8.744 1.00 0.00 C ATOM 379 CG MET A 26 -6.394 6.286 -7.895 1.00 0.00 C ATOM 380 SD MET A 26 -5.999 7.827 -8.744 1.00 0.00 S ATOM 381 CE MET A 26 -7.073 8.973 -7.884 1.00 0.00 C ATOM 0 H MET A 26 -7.431 4.411 -6.307 1.00 0.00 H new ATOM 0 HA MET A 26 -7.712 3.272 -9.016 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.928 5.438 -9.785 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.280 5.667 -8.694 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.926 6.511 -6.971 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.469 5.782 -7.616 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.943 9.973 -8.297 1.00 0.00 H new ATOM 0 HE2 MET A 26 -8.110 8.662 -8.007 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.820 8.983 -6.824 1.00 0.00 H new ATOM 391 N LYS A 27 -5.250 2.940 -9.506 1.00 0.00 N ATOM 392 CA LYS A 27 -3.880 2.470 -9.670 1.00 0.00 C ATOM 393 C LYS A 27 -2.907 3.643 -9.743 1.00 0.00 C ATOM 394 O LYS A 27 -3.026 4.507 -10.613 1.00 0.00 O ATOM 395 CB LYS A 27 -3.760 1.615 -10.933 1.00 0.00 C ATOM 396 CG LYS A 27 -2.336 1.186 -11.244 1.00 0.00 C ATOM 397 CD LYS A 27 -2.291 0.201 -12.400 1.00 0.00 C ATOM 398 CE LYS A 27 -2.532 0.893 -13.733 1.00 0.00 C ATOM 399 NZ LYS A 27 -1.376 1.741 -14.134 1.00 0.00 N ATOM 0 H LYS A 27 -5.826 2.861 -10.344 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.625 1.863 -8.802 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.382 0.727 -10.821 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.155 2.176 -11.780 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.736 2.063 -11.488 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.891 0.731 -10.359 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.321 -0.297 -12.418 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.044 -0.573 -12.249 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.717 0.144 -14.503 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.428 1.509 -13.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.460 1.989 -15.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.368 2.610 -13.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.491 1.217 -13.979 1.00 0.00 H new ATOM 413 N LEU A 28 -1.946 3.667 -8.827 1.00 0.00 N ATOM 414 CA LEU A 28 -0.951 4.733 -8.789 1.00 0.00 C ATOM 415 C LEU A 28 0.462 4.163 -8.861 1.00 0.00 C ATOM 416 O LEU A 28 1.007 3.697 -7.859 1.00 0.00 O ATOM 417 CB LEU A 28 -1.114 5.564 -7.514 1.00 0.00 C ATOM 418 CG LEU A 28 -2.435 6.321 -7.371 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.773 6.530 -5.903 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.367 7.655 -8.100 1.00 0.00 C ATOM 0 H LEU A 28 -1.834 2.960 -8.100 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.108 5.374 -9.656 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.003 4.901 -6.656 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.298 6.285 -7.467 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.226 5.723 -7.824 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.716 7.070 -5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.864 5.562 -5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.981 7.107 -5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.316 8.180 -7.987 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.565 8.260 -7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.172 7.482 -9.158 1.00 0.00 H new ATOM 432 N THR A 29 1.051 4.204 -10.051 1.00 0.00 N ATOM 433 CA THR A 29 2.401 3.693 -10.254 1.00 0.00 C ATOM 434 C THR A 29 3.406 4.831 -10.383 1.00 0.00 C ATOM 435 O THR A 29 3.122 5.858 -10.999 1.00 0.00 O ATOM 436 CB THR A 29 2.483 2.807 -11.512 1.00 0.00 C ATOM 437 OG1 THR A 29 1.450 1.815 -11.480 1.00 0.00 O ATOM 438 CG2 THR A 29 3.841 2.128 -11.608 1.00 0.00 C ATOM 0 H THR A 29 0.614 4.586 -10.890 1.00 0.00 H new ATOM 0 HA THR A 29 2.646 3.092 -9.378 1.00 0.00 H new ATOM 0 HB THR A 29 2.350 3.443 -12.387 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.507 1.257 -12.283 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.875 1.508 -12.504 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.623 2.885 -11.661 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.999 1.504 -10.728 1.00 0.00 H new ATOM 446 N CYS A 30 4.584 4.643 -9.797 1.00 0.00 N ATOM 447 CA CYS A 30 5.633 5.654 -9.845 1.00 0.00 C ATOM 448 C CYS A 30 6.013 5.975 -11.288 1.00 0.00 C ATOM 449 O CYS A 30 5.597 5.284 -12.217 1.00 0.00 O ATOM 450 CB CYS A 30 6.866 5.177 -9.075 1.00 0.00 C ATOM 451 SG CYS A 30 7.973 6.520 -8.538 1.00 0.00 S ATOM 0 H CYS A 30 4.836 3.799 -9.283 1.00 0.00 H new ATOM 0 HA CYS A 30 5.250 6.561 -9.378 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.540 4.617 -8.198 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.429 4.486 -9.703 1.00 0.00 H new ATOM 0 HG CYS A 30 8.741 6.093 -7.580 1.00 0.00 H new ATOM 456 N GLU A 31 6.806 7.027 -11.465 1.00 0.00 N ATOM 457 CA GLU A 31 7.242 7.439 -12.794 1.00 0.00 C ATOM 458 C GLU A 31 8.725 7.145 -12.996 1.00 0.00 C ATOM 459 O GLU A 31 9.229 7.178 -14.119 1.00 0.00 O ATOM 460 CB GLU A 31 6.973 8.930 -13.004 1.00 0.00 C ATOM 461 CG GLU A 31 7.720 9.826 -12.030 1.00 0.00 C ATOM 462 CD GLU A 31 7.745 11.276 -12.472 1.00 0.00 C ATOM 463 OE1 GLU A 31 8.531 11.603 -13.386 1.00 0.00 O ATOM 464 OE2 GLU A 31 6.979 12.083 -11.905 1.00 0.00 O ATOM 0 H GLU A 31 7.159 7.609 -10.705 1.00 0.00 H new ATOM 0 HA GLU A 31 6.673 6.868 -13.528 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.253 9.201 -14.022 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.903 9.115 -12.907 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.252 9.758 -11.048 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.743 9.465 -11.922 1.00 0.00 H new ATOM 471 N ARG A 32 9.420 6.857 -11.900 1.00 0.00 N ATOM 472 CA ARG A 32 10.846 6.559 -11.956 1.00 0.00 C ATOM 473 C ARG A 32 11.091 5.055 -11.872 1.00 0.00 C ATOM 474 O ARG A 32 11.753 4.474 -12.733 1.00 0.00 O ATOM 475 CB ARG A 32 11.582 7.271 -10.819 1.00 0.00 C ATOM 476 CG ARG A 32 11.505 8.787 -10.899 1.00 0.00 C ATOM 477 CD ARG A 32 12.034 9.439 -9.631 1.00 0.00 C ATOM 478 NE ARG A 32 12.190 10.883 -9.782 1.00 0.00 N ATOM 479 CZ ARG A 32 13.272 11.455 -10.299 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.287 10.708 -10.712 1.00 0.00 N ATOM 481 NH2 ARG A 32 13.340 12.776 -10.403 1.00 0.00 N ATOM 0 H ARG A 32 9.019 6.824 -10.963 1.00 0.00 H new ATOM 0 HA ARG A 32 11.230 6.919 -12.910 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.165 6.944 -9.867 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.629 6.968 -10.829 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.080 9.137 -11.756 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.471 9.092 -11.062 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.353 9.232 -8.806 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.995 8.996 -9.369 1.00 0.00 H new ATOM 0 HE ARG A 32 11.427 11.485 -9.474 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.238 9.692 -10.633 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.117 11.149 -11.109 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.561 13.353 -10.086 1.00 0.00 H new ATOM 0 HH22 ARG A 32 14.171 13.214 -10.800 1.00 0.00 H new ATOM 495 N CYS A 33 10.554 4.431 -10.829 1.00 0.00 N ATOM 496 CA CYS A 33 10.714 2.996 -10.631 1.00 0.00 C ATOM 497 C CYS A 33 9.596 2.223 -11.325 1.00 0.00 C ATOM 498 O CYS A 33 9.754 1.048 -11.659 1.00 0.00 O ATOM 499 CB CYS A 33 10.727 2.664 -9.138 1.00 0.00 C ATOM 500 SG CYS A 33 9.265 3.263 -8.230 1.00 0.00 S ATOM 0 H CYS A 33 10.004 4.897 -10.108 1.00 0.00 H new ATOM 0 HA CYS A 33 11.666 2.698 -11.071 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.798 1.583 -9.018 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.622 3.094 -8.689 1.00 0.00 H new ATOM 0 HG CYS A 33 9.096 4.530 -8.467 1.00 0.00 H new ATOM 505 N SER A 34 8.467 2.890 -11.539 1.00 0.00 N ATOM 506 CA SER A 34 7.321 2.266 -12.190 1.00 0.00 C ATOM 507 C SER A 34 6.726 1.172 -11.310 1.00 0.00 C ATOM 508 O SER A 34 6.465 0.061 -11.772 1.00 0.00 O ATOM 509 CB SER A 34 7.733 1.680 -13.542 1.00 0.00 C ATOM 510 OG SER A 34 6.597 1.361 -14.327 1.00 0.00 O ATOM 0 H SER A 34 8.321 3.863 -11.271 1.00 0.00 H new ATOM 0 HA SER A 34 6.563 3.033 -12.349 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.359 2.395 -14.076 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.334 0.784 -13.386 1.00 0.00 H new ATOM 0 HG SER A 34 6.058 0.687 -13.863 1.00 0.00 H new ATOM 516 N ARG A 35 6.514 1.495 -10.038 1.00 0.00 N ATOM 517 CA ARG A 35 5.950 0.540 -9.091 1.00 0.00 C ATOM 518 C ARG A 35 4.666 1.083 -8.471 1.00 0.00 C ATOM 519 O ARG A 35 4.495 2.293 -8.333 1.00 0.00 O ATOM 520 CB ARG A 35 6.965 0.221 -7.991 1.00 0.00 C ATOM 521 CG ARG A 35 8.103 -0.673 -8.454 1.00 0.00 C ATOM 522 CD ARG A 35 8.996 -1.085 -7.293 1.00 0.00 C ATOM 523 NE ARG A 35 10.231 -1.716 -7.750 1.00 0.00 N ATOM 524 CZ ARG A 35 11.343 -1.763 -7.025 1.00 0.00 C ATOM 525 NH1 ARG A 35 11.374 -1.220 -5.815 1.00 0.00 N ATOM 526 NH2 ARG A 35 12.427 -2.356 -7.509 1.00 0.00 N ATOM 0 H ARG A 35 6.724 2.410 -9.640 1.00 0.00 H new ATOM 0 HA ARG A 35 5.712 -0.375 -9.634 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.379 1.154 -7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.449 -0.262 -7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.696 -1.563 -8.935 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.697 -0.149 -9.203 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.238 -0.208 -6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.454 -1.775 -6.646 1.00 0.00 H new ATOM 0 HE ARG A 35 10.240 -2.144 -8.676 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.542 -0.765 -5.439 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.229 -1.258 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.407 -2.776 -8.438 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.281 -2.392 -6.952 1.00 0.00 H new ATOM 540 N ASN A 36 3.766 0.178 -8.100 1.00 0.00 N ATOM 541 CA ASN A 36 2.496 0.566 -7.496 1.00 0.00 C ATOM 542 C ASN A 36 2.707 1.098 -6.081 1.00 0.00 C ATOM 543 O ASN A 36 3.551 0.598 -5.337 1.00 0.00 O ATOM 544 CB ASN A 36 1.536 -0.625 -7.467 1.00 0.00 C ATOM 545 CG ASN A 36 0.140 -0.232 -7.023 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.062 0.212 -5.893 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.831 -0.393 -7.914 1.00 0.00 N ATOM 0 H ASN A 36 3.892 -0.828 -8.207 1.00 0.00 H new ATOM 0 HA ASN A 36 2.061 1.360 -8.103 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.486 -1.072 -8.460 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.927 -1.387 -6.793 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.791 -0.145 -7.673 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.617 -0.765 -8.840 1.00 0.00 H new ATOM 554 N PHE A 37 1.934 2.115 -5.716 1.00 0.00 N ATOM 555 CA PHE A 37 2.035 2.716 -4.391 1.00 0.00 C ATOM 556 C PHE A 37 0.751 3.456 -4.029 1.00 0.00 C ATOM 557 O PHE A 37 -0.147 3.606 -4.859 1.00 0.00 O ATOM 558 CB PHE A 37 3.225 3.677 -4.333 1.00 0.00 C ATOM 559 CG PHE A 37 4.537 3.027 -4.666 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.070 2.049 -3.841 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.238 3.393 -5.803 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.278 1.450 -4.145 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.447 2.797 -6.112 1.00 0.00 C ATOM 564 CZ PHE A 37 6.966 1.823 -5.282 1.00 0.00 C ATOM 0 H PHE A 37 1.230 2.541 -6.319 1.00 0.00 H new ATOM 0 HA PHE A 37 2.188 1.915 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.051 4.501 -5.025 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.285 4.108 -3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.536 1.752 -2.951 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.836 4.153 -6.456 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.683 0.690 -3.493 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.984 3.093 -7.001 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.909 1.354 -5.522 1.00 0.00 H new ATOM 574 N CYS A 38 0.670 3.915 -2.785 1.00 0.00 N ATOM 575 CA CYS A 38 -0.503 4.639 -2.311 1.00 0.00 C ATOM 576 C CYS A 38 -0.259 6.145 -2.334 1.00 0.00 C ATOM 577 O CYS A 38 0.879 6.601 -2.227 1.00 0.00 O ATOM 578 CB CYS A 38 -0.866 4.191 -0.894 1.00 0.00 C ATOM 579 SG CYS A 38 0.396 4.588 0.358 1.00 0.00 S ATOM 0 H CYS A 38 1.404 3.798 -2.086 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.333 4.414 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.807 4.659 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.033 3.114 -0.897 1.00 0.00 H new ATOM 0 HG CYS A 38 0.321 3.735 1.336 1.00 0.00 H new ATOM 584 N ILE A 39 -1.336 6.911 -2.472 1.00 0.00 N ATOM 585 CA ILE A 39 -1.239 8.365 -2.507 1.00 0.00 C ATOM 586 C ILE A 39 -0.166 8.868 -1.548 1.00 0.00 C ATOM 587 O ILE A 39 0.528 9.844 -1.831 1.00 0.00 O ATOM 588 CB ILE A 39 -2.583 9.027 -2.149 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.536 8.977 -3.345 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.362 10.465 -1.701 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.925 9.486 -3.032 1.00 0.00 C ATOM 0 H ILE A 39 -2.285 6.549 -2.561 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.968 8.639 -3.527 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.035 8.475 -1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.116 9.568 -4.159 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.606 7.949 -3.701 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.321 10.920 -1.451 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.715 10.477 -0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.892 11.029 -2.507 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.546 9.421 -3.925 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.365 8.880 -2.240 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.867 10.524 -2.705 1.00 0.00 H new ATOM 603 N LYS A 40 -0.034 8.193 -0.411 1.00 0.00 N ATOM 604 CA LYS A 40 0.957 8.568 0.591 1.00 0.00 C ATOM 605 C LYS A 40 2.372 8.323 0.075 1.00 0.00 C ATOM 606 O LYS A 40 3.264 9.151 0.264 1.00 0.00 O ATOM 607 CB LYS A 40 0.730 7.779 1.883 1.00 0.00 C ATOM 608 CG LYS A 40 -0.334 8.381 2.784 1.00 0.00 C ATOM 609 CD LYS A 40 -1.716 7.847 2.448 1.00 0.00 C ATOM 610 CE LYS A 40 -1.826 6.359 2.746 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.212 5.971 3.128 1.00 0.00 N ATOM 0 H LYS A 40 -0.601 7.383 -0.160 1.00 0.00 H new ATOM 0 HA LYS A 40 0.844 9.632 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.445 6.758 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.669 7.720 2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.100 8.158 3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.327 9.466 2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.467 8.391 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.930 8.025 1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.518 5.789 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.141 6.098 3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.216 5.612 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.836 6.801 3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.554 5.229 2.485 1.00 0.00 H new ATOM 625 N HIS A 41 2.570 7.182 -0.578 1.00 0.00 N ATOM 626 CA HIS A 41 3.876 6.830 -1.123 1.00 0.00 C ATOM 627 C HIS A 41 3.872 6.923 -2.646 1.00 0.00 C ATOM 628 O HIS A 41 4.772 6.409 -3.311 1.00 0.00 O ATOM 629 CB HIS A 41 4.270 5.418 -0.688 1.00 0.00 C ATOM 630 CG HIS A 41 4.358 5.252 0.798 1.00 0.00 C ATOM 631 ND1 HIS A 41 4.117 4.054 1.437 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.664 6.141 1.772 1.00 0.00 C ATOM 633 CE1 HIS A 41 4.269 4.213 2.739 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.602 5.471 2.969 1.00 0.00 N ATOM 0 H HIS A 41 1.843 6.486 -0.742 1.00 0.00 H new ATOM 0 HA HIS A 41 4.607 7.539 -0.735 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.542 4.709 -1.082 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.233 5.166 -1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.911 7.183 1.633 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.143 3.446 3.488 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.783 5.878 3.886 1.00 0.00 H new ATOM 642 N ARG A 42 2.855 7.582 -3.191 1.00 0.00 N ATOM 643 CA ARG A 42 2.734 7.741 -4.635 1.00 0.00 C ATOM 644 C ARG A 42 3.898 8.554 -5.192 1.00 0.00 C ATOM 645 O ARG A 42 4.215 8.473 -6.380 1.00 0.00 O ATOM 646 CB ARG A 42 1.409 8.421 -4.985 1.00 0.00 C ATOM 647 CG ARG A 42 1.448 9.193 -6.294 1.00 0.00 C ATOM 648 CD ARG A 42 1.758 8.280 -7.470 1.00 0.00 C ATOM 649 NE ARG A 42 2.477 8.980 -8.532 1.00 0.00 N ATOM 650 CZ ARG A 42 1.876 9.592 -9.546 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.553 9.590 -9.636 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.599 10.207 -10.473 1.00 0.00 N ATOM 0 H ARG A 42 2.103 8.014 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 42 2.757 6.750 -5.088 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.626 7.665 -5.042 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.136 9.102 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.489 9.685 -6.457 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.202 9.978 -6.233 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.353 7.435 -7.125 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.828 7.874 -7.868 1.00 0.00 H new ATOM 0 HE ARG A 42 3.496 9.000 -8.492 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.006 9.118 -8.925 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.094 10.061 -10.416 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.617 10.210 -10.407 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.137 10.677 -11.252 1.00 0.00 H new ATOM 666 N HIS A 43 4.533 9.339 -4.327 1.00 0.00 N ATOM 667 CA HIS A 43 5.663 10.168 -4.733 1.00 0.00 C ATOM 668 C HIS A 43 6.985 9.482 -4.403 1.00 0.00 C ATOM 669 O HIS A 43 7.133 8.829 -3.370 1.00 0.00 O ATOM 670 CB HIS A 43 5.596 11.531 -4.044 1.00 0.00 C ATOM 671 CG HIS A 43 6.127 12.652 -4.882 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.428 13.102 -4.801 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.525 13.415 -5.825 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.603 14.094 -5.655 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.464 14.303 -6.290 1.00 0.00 N ATOM 0 H HIS A 43 4.284 9.418 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 43 5.608 10.312 -5.812 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.560 11.745 -3.780 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.160 11.486 -3.112 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.498 13.339 -6.151 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.521 14.641 -5.808 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.307 15.009 -7.009 1.00 0.00 H new ATOM 683 N PRO A 44 7.970 9.632 -5.301 1.00 0.00 N ATOM 684 CA PRO A 44 9.297 9.034 -5.128 1.00 0.00 C ATOM 685 C PRO A 44 10.088 9.695 -4.004 1.00 0.00 C ATOM 686 O PRO A 44 11.266 9.396 -3.801 1.00 0.00 O ATOM 687 CB PRO A 44 9.977 9.281 -6.477 1.00 0.00 C ATOM 688 CG PRO A 44 9.287 10.478 -7.035 1.00 0.00 C ATOM 689 CD PRO A 44 7.864 10.397 -6.555 1.00 0.00 C ATOM 0 HA PRO A 44 9.237 7.981 -4.853 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.045 9.461 -6.355 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.872 8.420 -7.137 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.762 11.397 -6.693 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.332 10.482 -8.124 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.440 11.387 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.223 9.894 -7.280 1.00 0.00 H new ATOM 697 N LEU A 45 9.435 10.593 -3.276 1.00 0.00 N ATOM 698 CA LEU A 45 10.077 11.297 -2.171 1.00 0.00 C ATOM 699 C LEU A 45 9.645 10.714 -0.830 1.00 0.00 C ATOM 700 O LEU A 45 10.356 10.833 0.168 1.00 0.00 O ATOM 701 CB LEU A 45 9.740 12.788 -2.225 1.00 0.00 C ATOM 702 CG LEU A 45 10.467 13.603 -3.295 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.906 15.014 -3.365 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.963 13.635 -3.017 1.00 0.00 C ATOM 0 H LEU A 45 8.460 10.851 -3.431 1.00 0.00 H new ATOM 0 HA LEU A 45 11.155 11.171 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.667 12.892 -2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.961 13.225 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 45 10.307 13.123 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.436 15.579 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.845 14.972 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.034 15.505 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.464 14.219 -3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.142 14.090 -2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.355 12.618 -3.020 1.00 0.00 H new ATOM 716 N ASP A 46 8.477 10.082 -0.814 1.00 0.00 N ATOM 717 CA ASP A 46 7.951 9.477 0.404 1.00 0.00 C ATOM 718 C ASP A 46 8.116 7.961 0.373 1.00 0.00 C ATOM 719 O ASP A 46 7.395 7.233 1.057 1.00 0.00 O ATOM 720 CB ASP A 46 6.475 9.838 0.582 1.00 0.00 C ATOM 721 CG ASP A 46 6.286 11.192 1.237 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.683 12.208 0.627 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.741 11.237 2.360 1.00 0.00 O ATOM 0 H ASP A 46 7.876 9.975 -1.631 1.00 0.00 H new ATOM 0 HA ASP A 46 8.518 9.869 1.249 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.984 9.836 -0.391 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.987 9.074 1.187 1.00 0.00 H new ATOM 728 N HIS A 47 9.068 7.490 -0.427 1.00 0.00 N ATOM 729 CA HIS A 47 9.327 6.060 -0.548 1.00 0.00 C ATOM 730 C HIS A 47 10.662 5.807 -1.241 1.00 0.00 C ATOM 731 O HIS A 47 10.924 6.340 -2.319 1.00 0.00 O ATOM 732 CB HIS A 47 8.199 5.380 -1.323 1.00 0.00 C ATOM 733 CG HIS A 47 8.376 5.434 -2.809 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.541 6.151 -3.641 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.300 4.858 -3.613 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.944 6.011 -4.892 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.010 5.231 -4.902 1.00 0.00 N ATOM 0 H HIS A 47 9.672 8.078 -1.001 1.00 0.00 H new ATOM 0 HA HIS A 47 9.373 5.638 0.456 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.132 4.338 -1.011 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.253 5.853 -1.061 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.738 6.703 -3.338 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.115 4.223 -3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.480 6.458 -5.759 1.00 0.00 H new ATOM 745 N ASP A 48 11.503 4.990 -0.615 1.00 0.00 N ATOM 746 CA ASP A 48 12.811 4.666 -1.173 1.00 0.00 C ATOM 747 C ASP A 48 12.694 4.278 -2.643 1.00 0.00 C ATOM 748 O ASP A 48 12.476 3.111 -2.973 1.00 0.00 O ATOM 749 CB ASP A 48 13.458 3.528 -0.381 1.00 0.00 C ATOM 750 CG ASP A 48 12.449 2.490 0.070 1.00 0.00 C ATOM 751 OD1 ASP A 48 11.916 1.765 -0.796 1.00 0.00 O ATOM 752 OD2 ASP A 48 12.194 2.403 1.289 1.00 0.00 O ATOM 0 H ASP A 48 11.302 4.540 0.278 1.00 0.00 H new ATOM 0 HA ASP A 48 13.440 5.553 -1.100 1.00 0.00 H new ATOM 0 HB2 ASP A 48 14.219 3.048 -0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.966 3.939 0.491 1.00 0.00 H new ATOM 757 N CYS A 49 12.840 5.262 -3.523 1.00 0.00 N ATOM 758 CA CYS A 49 12.749 5.025 -4.959 1.00 0.00 C ATOM 759 C CYS A 49 14.103 4.610 -5.528 1.00 0.00 C ATOM 760 O CYS A 49 15.108 5.292 -5.326 1.00 0.00 O ATOM 761 CB CYS A 49 12.247 6.281 -5.674 1.00 0.00 C ATOM 762 SG CYS A 49 11.778 6.009 -7.413 1.00 0.00 S ATOM 0 H CYS A 49 13.022 6.232 -3.267 1.00 0.00 H new ATOM 0 HA CYS A 49 12.040 4.213 -5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.386 6.674 -5.134 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.024 7.044 -5.633 1.00 0.00 H new ATOM 0 HG CYS A 49 10.919 5.035 -7.484 1.00 0.00 H new ATOM 767 N SER A 50 14.120 3.488 -6.241 1.00 0.00 N ATOM 768 CA SER A 50 15.350 2.980 -6.836 1.00 0.00 C ATOM 769 C SER A 50 15.428 3.344 -8.316 1.00 0.00 C ATOM 770 O SER A 50 16.423 3.901 -8.778 1.00 0.00 O ATOM 771 CB SER A 50 15.434 1.462 -6.668 1.00 0.00 C ATOM 772 OG SER A 50 16.781 1.023 -6.659 1.00 0.00 O ATOM 0 H SER A 50 13.296 2.914 -6.420 1.00 0.00 H new ATOM 0 HA SER A 50 16.192 3.443 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.947 1.169 -5.738 1.00 0.00 H new ATOM 0 HB3 SER A 50 14.894 0.973 -7.479 1.00 0.00 H new ATOM 0 HG SER A 50 16.807 0.050 -6.549 1.00 0.00 H new ATOM 778 N GLY A 51 14.370 3.025 -9.054 1.00 0.00 N ATOM 779 CA GLY A 51 14.337 3.326 -10.474 1.00 0.00 C ATOM 780 C GLY A 51 14.435 2.080 -11.332 1.00 0.00 C ATOM 781 O GLY A 51 15.276 1.216 -11.088 1.00 0.00 O ATOM 0 H GLY A 51 13.535 2.563 -8.694 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.413 3.854 -10.709 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.159 3.998 -10.719 1.00 0.00 H new