USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 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 30 CYS SG : rot -163:sc= 0.0832 USER MOD Set 1.2: A 33 CYS SG : rot 180:sc= -1.29 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.5! C(o=-9.5!,f=-7.6!) USER MOD Set 1.4: A 49 CYS SG : rot 38:sc= -0.763 USER MOD Set 2.1: A 22 GLN : amide:sc= -0.665 X(o=-0.69,f=-0.6) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -143:sc= -0.0224 (180deg=0) USER MOD Set 3.1: A 15 CYS SG : rot 149:sc= -1.79 USER MOD Set 3.2: A 20 CYS SG : rot 167:sc= 0.0198 USER MOD Set 3.3: A 38 CYS SG : rot -131:sc= -2.16 USER MOD Set 3.4: A 41 HIS : no HD1:sc= -3.77 K(o=-7.7,f=-11) USER MOD Single : A 12 THR OG1 : rot 31:sc= 0.635 USER MOD Single : A 13 ASN : amide:sc= -5.45! K(o=-5.4!,f=-3.5) USER MOD Single : A 14 LYS NZ :NH3+ -127:sc= -0.113 (180deg=-1.32!) 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.04 X(o=-1,f=-1.5) USER MOD Single : A 43 HIS : no HD1:sc= -3.26! C(o=-3.3!,f=-4.9!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -8.988 -2.781 -6.900 1.00 0.00 N ATOM 152 CA THR A 12 -8.241 -2.358 -5.722 1.00 0.00 C ATOM 153 C THR A 12 -6.793 -2.830 -5.792 1.00 0.00 C ATOM 154 O THR A 12 -6.521 -4.030 -5.808 1.00 0.00 O ATOM 155 CB THR A 12 -8.881 -2.893 -4.428 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.878 -4.325 -4.435 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.308 -2.385 -4.280 1.00 0.00 C ATOM 0 HA THR A 12 -8.266 -1.268 -5.706 1.00 0.00 H new ATOM 0 HB THR A 12 -8.294 -2.533 -3.583 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.097 -4.648 -4.931 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.740 -2.776 -3.359 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.305 -1.296 -4.245 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.903 -2.719 -5.130 1.00 0.00 H new ATOM 165 N ASN A 13 -5.866 -1.878 -5.832 1.00 0.00 N ATOM 166 CA ASN A 13 -4.445 -2.197 -5.900 1.00 0.00 C ATOM 167 C ASN A 13 -3.816 -2.178 -4.510 1.00 0.00 C ATOM 168 O ASN A 13 -4.437 -1.737 -3.542 1.00 0.00 O ATOM 169 CB ASN A 13 -3.721 -1.205 -6.813 1.00 0.00 C ATOM 170 CG ASN A 13 -4.569 -0.786 -7.998 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.582 -1.452 -9.033 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.283 0.325 -7.852 1.00 0.00 N ATOM 0 H ASN A 13 -6.074 -0.879 -5.818 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.343 -3.201 -6.312 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.443 -0.322 -6.238 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.796 -1.655 -7.173 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.872 0.657 -8.616 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.242 0.846 -6.976 1.00 0.00 H new ATOM 179 N LYS A 14 -2.581 -2.657 -4.419 1.00 0.00 N ATOM 180 CA LYS A 14 -1.865 -2.694 -3.149 1.00 0.00 C ATOM 181 C LYS A 14 -0.558 -1.914 -3.238 1.00 0.00 C ATOM 182 O LYS A 14 0.144 -1.972 -4.248 1.00 0.00 O ATOM 183 CB LYS A 14 -1.581 -4.142 -2.742 1.00 0.00 C ATOM 184 CG LYS A 14 -0.386 -4.750 -3.454 1.00 0.00 C ATOM 185 CD LYS A 14 -0.222 -6.222 -3.111 1.00 0.00 C ATOM 186 CE LYS A 14 0.384 -6.407 -1.729 1.00 0.00 C ATOM 187 NZ LYS A 14 -0.660 -6.478 -0.670 1.00 0.00 N ATOM 0 H LYS A 14 -2.054 -3.026 -5.211 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.495 -2.227 -2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.411 -4.182 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.463 -4.748 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.507 -4.638 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.518 -4.208 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.192 -6.717 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.413 -6.702 -3.855 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.980 -7.320 -1.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.062 -5.580 -1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.447 -5.783 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.590 -6.267 -1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.673 -7.433 -0.259 1.00 0.00 H new ATOM 201 N CYS A 15 -0.235 -1.185 -2.175 1.00 0.00 N ATOM 202 CA CYS A 15 0.989 -0.394 -2.132 1.00 0.00 C ATOM 203 C CYS A 15 2.212 -1.293 -1.978 1.00 0.00 C ATOM 204 O CYS A 15 2.176 -2.288 -1.254 1.00 0.00 O ATOM 205 CB CYS A 15 0.932 0.610 -0.979 1.00 0.00 C ATOM 206 SG CYS A 15 2.312 1.799 -0.960 1.00 0.00 S ATOM 0 H CYS A 15 -0.805 -1.126 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 15 1.075 0.149 -3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.007 1.160 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.924 0.064 -0.036 1.00 0.00 H new ATOM 0 HG CYS A 15 1.907 2.926 -0.454 1.00 0.00 H new ATOM 211 N GLU A 16 3.294 -0.935 -2.663 1.00 0.00 N ATOM 212 CA GLU A 16 4.527 -1.709 -2.603 1.00 0.00 C ATOM 213 C GLU A 16 5.534 -1.056 -1.660 1.00 0.00 C ATOM 214 O GLU A 16 6.739 -1.286 -1.766 1.00 0.00 O ATOM 215 CB GLU A 16 5.137 -1.850 -3.999 1.00 0.00 C ATOM 216 CG GLU A 16 4.208 -2.510 -5.005 1.00 0.00 C ATOM 217 CD GLU A 16 4.959 -3.276 -6.077 1.00 0.00 C ATOM 218 OE1 GLU A 16 6.091 -3.726 -5.802 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.414 -3.425 -7.190 1.00 0.00 O ATOM 0 H GLU A 16 3.341 -0.114 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 16 4.284 -2.700 -2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.414 -0.862 -4.367 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.055 -2.433 -3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.536 -3.190 -4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.587 -1.747 -5.476 1.00 0.00 H new ATOM 226 N ARG A 17 5.031 -0.241 -0.739 1.00 0.00 N ATOM 227 CA ARG A 17 5.885 0.447 0.221 1.00 0.00 C ATOM 228 C ARG A 17 6.036 -0.372 1.500 1.00 0.00 C ATOM 229 O ARG A 17 5.093 -1.026 1.945 1.00 0.00 O ATOM 230 CB ARG A 17 5.310 1.826 0.552 1.00 0.00 C ATOM 231 CG ARG A 17 6.362 2.842 0.964 1.00 0.00 C ATOM 232 CD ARG A 17 6.577 2.842 2.470 1.00 0.00 C ATOM 233 NE ARG A 17 7.078 4.126 2.951 1.00 0.00 N ATOM 234 CZ ARG A 17 6.977 4.528 4.213 1.00 0.00 C ATOM 235 NH1 ARG A 17 6.396 3.750 5.116 1.00 0.00 N ATOM 236 NH2 ARG A 17 7.458 5.711 4.574 1.00 0.00 N ATOM 0 H ARG A 17 4.036 -0.041 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 17 6.869 0.570 -0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.773 2.204 -0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.582 1.723 1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.303 2.618 0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.056 3.836 0.639 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.637 2.609 2.970 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.283 2.055 2.735 1.00 0.00 H new ATOM 0 HE ARG A 17 7.530 4.748 2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.025 2.840 4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.320 4.061 6.084 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.906 6.312 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.380 6.019 5.543 1.00 0.00 H new ATOM 250 N ALA A 18 7.229 -0.333 2.084 1.00 0.00 N ATOM 251 CA ALA A 18 7.503 -1.070 3.311 1.00 0.00 C ATOM 252 C ALA A 18 6.622 -0.580 4.455 1.00 0.00 C ATOM 253 O ALA A 18 6.355 0.615 4.578 1.00 0.00 O ATOM 254 CB ALA A 18 8.973 -0.946 3.684 1.00 0.00 C ATOM 0 H ALA A 18 8.021 0.201 1.727 1.00 0.00 H new ATOM 0 HA ALA A 18 7.272 -2.120 3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.163 -1.501 4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.588 -1.352 2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.222 0.104 3.837 1.00 0.00 H new ATOM 260 N GLY A 19 6.171 -1.512 5.290 1.00 0.00 N ATOM 261 CA GLY A 19 5.324 -1.154 6.412 1.00 0.00 C ATOM 262 C GLY A 19 4.101 -0.366 5.988 1.00 0.00 C ATOM 263 O GLY A 19 3.673 0.555 6.685 1.00 0.00 O ATOM 0 H GLY A 19 6.377 -2.508 5.209 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.007 -2.061 6.928 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.901 -0.566 7.126 1.00 0.00 H new ATOM 267 N CYS A 20 3.537 -0.725 4.839 1.00 0.00 N ATOM 268 CA CYS A 20 2.357 -0.043 4.320 1.00 0.00 C ATOM 269 C CYS A 20 1.365 -1.044 3.735 1.00 0.00 C ATOM 270 O CYS A 20 1.753 -1.995 3.057 1.00 0.00 O ATOM 271 CB CYS A 20 2.760 0.975 3.252 1.00 0.00 C ATOM 272 SG CYS A 20 1.498 2.249 2.926 1.00 0.00 S ATOM 0 H CYS A 20 3.878 -1.484 4.250 1.00 0.00 H new ATOM 0 HA CYS A 20 1.876 0.479 5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.684 1.464 3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.975 0.446 2.324 1.00 0.00 H new ATOM 0 HG CYS A 20 2.021 3.208 2.222 1.00 0.00 H new ATOM 277 N ARG A 21 0.082 -0.822 4.004 1.00 0.00 N ATOM 278 CA ARG A 21 -0.967 -1.704 3.506 1.00 0.00 C ATOM 279 C ARG A 21 -2.128 -0.898 2.931 1.00 0.00 C ATOM 280 O ARG A 21 -3.290 -1.277 3.076 1.00 0.00 O ATOM 281 CB ARG A 21 -1.470 -2.617 4.626 1.00 0.00 C ATOM 282 CG ARG A 21 -0.442 -3.637 5.088 1.00 0.00 C ATOM 283 CD ARG A 21 -1.109 -4.872 5.673 1.00 0.00 C ATOM 284 NE ARG A 21 -1.360 -4.732 7.105 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.452 -4.167 7.608 1.00 0.00 C ATOM 286 NH1 ARG A 21 -3.389 -3.692 6.799 1.00 0.00 N ATOM 287 NH2 ARG A 21 -2.608 -4.076 8.922 1.00 0.00 N ATOM 0 H ARG A 21 -0.256 -0.039 4.564 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.544 -2.317 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.769 -2.004 5.476 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.361 -3.142 4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.189 -3.926 4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.210 -3.185 5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.051 -5.054 5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.476 -5.742 5.499 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.658 -5.088 7.754 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.272 -3.760 5.788 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.227 -3.259 7.188 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.889 -4.440 9.547 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.447 -3.642 9.307 1.00 0.00 H new ATOM 301 N GLN A 22 -1.804 0.214 2.280 1.00 0.00 N ATOM 302 CA GLN A 22 -2.821 1.074 1.685 1.00 0.00 C ATOM 303 C GLN A 22 -3.536 0.361 0.542 1.00 0.00 C ATOM 304 O GLN A 22 -2.952 -0.483 -0.138 1.00 0.00 O ATOM 305 CB GLN A 22 -2.189 2.371 1.178 1.00 0.00 C ATOM 306 CG GLN A 22 -2.175 3.486 2.211 1.00 0.00 C ATOM 307 CD GLN A 22 -3.484 3.598 2.967 1.00 0.00 C ATOM 308 OE1 GLN A 22 -3.539 3.361 4.174 1.00 0.00 O ATOM 309 NE2 GLN A 22 -4.548 3.960 2.259 1.00 0.00 N ATOM 0 H GLN A 22 -0.846 0.541 2.151 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.555 1.313 2.455 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.166 2.167 0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.733 2.710 0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.365 3.310 2.919 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.964 4.433 1.715 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.457 4.147 1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.456 4.051 2.714 1.00 0.00 H new ATOM 318 N ARG A 23 -4.803 0.706 0.337 1.00 0.00 N ATOM 319 CA ARG A 23 -5.598 0.097 -0.723 1.00 0.00 C ATOM 320 C ARG A 23 -6.350 1.161 -1.517 1.00 0.00 C ATOM 321 O ARG A 23 -7.533 1.405 -1.279 1.00 0.00 O ATOM 322 CB ARG A 23 -6.587 -0.910 -0.134 1.00 0.00 C ATOM 323 CG ARG A 23 -5.928 -1.988 0.711 1.00 0.00 C ATOM 324 CD ARG A 23 -6.836 -3.197 0.878 1.00 0.00 C ATOM 325 NE ARG A 23 -7.773 -3.028 1.985 1.00 0.00 N ATOM 326 CZ ARG A 23 -8.274 -4.040 2.685 1.00 0.00 C ATOM 327 NH1 ARG A 23 -7.929 -5.287 2.393 1.00 0.00 N ATOM 328 NH2 ARG A 23 -9.122 -3.806 3.679 1.00 0.00 N ATOM 0 H ARG A 23 -5.301 1.403 0.890 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.920 -0.424 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.316 -0.376 0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.138 -1.383 -0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.992 -2.296 0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.677 -1.582 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.391 -3.364 -0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.229 -4.086 1.049 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.059 -2.081 2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.278 -5.471 1.630 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.315 -6.062 2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.390 -2.848 3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.506 -4.584 4.216 1.00 0.00 H new ATOM 342 N GLU A 24 -5.656 1.791 -2.460 1.00 0.00 N ATOM 343 CA GLU A 24 -6.259 2.829 -3.287 1.00 0.00 C ATOM 344 C GLU A 24 -7.129 2.216 -4.381 1.00 0.00 C ATOM 345 O GLU A 24 -6.680 1.352 -5.134 1.00 0.00 O ATOM 346 CB GLU A 24 -5.174 3.706 -3.915 1.00 0.00 C ATOM 347 CG GLU A 24 -4.790 4.903 -3.061 1.00 0.00 C ATOM 348 CD GLU A 24 -5.879 5.957 -3.011 1.00 0.00 C ATOM 349 OE1 GLU A 24 -6.520 6.200 -4.055 1.00 0.00 O ATOM 350 OE2 GLU A 24 -6.091 6.539 -1.926 1.00 0.00 O ATOM 0 H GLU A 24 -4.676 1.600 -2.670 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.890 3.446 -2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.287 3.099 -4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.521 4.059 -4.886 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.569 4.566 -2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.877 5.348 -3.456 1.00 0.00 H new ATOM 357 N MET A 25 -8.375 2.670 -4.461 1.00 0.00 N ATOM 358 CA MET A 25 -9.308 2.167 -5.463 1.00 0.00 C ATOM 359 C MET A 25 -8.690 2.220 -6.857 1.00 0.00 C ATOM 360 O MET A 25 -8.885 1.314 -7.666 1.00 0.00 O ATOM 361 CB MET A 25 -10.605 2.979 -5.436 1.00 0.00 C ATOM 362 CG MET A 25 -11.491 2.669 -4.241 1.00 0.00 C ATOM 363 SD MET A 25 -12.883 3.806 -4.095 1.00 0.00 S ATOM 364 CE MET A 25 -14.258 2.699 -4.397 1.00 0.00 C ATOM 0 H MET A 25 -8.762 3.385 -3.845 1.00 0.00 H new ATOM 0 HA MET A 25 -9.533 1.128 -5.224 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.359 4.041 -5.430 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.164 2.786 -6.352 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.867 1.650 -4.327 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.894 2.713 -3.330 1.00 0.00 H new ATOM 0 HE1 MET A 25 -15.193 3.256 -4.340 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.158 2.257 -5.388 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.261 1.909 -3.646 1.00 0.00 H new ATOM 374 N MET A 26 -7.945 3.286 -7.129 1.00 0.00 N ATOM 375 CA MET A 26 -7.298 3.455 -8.424 1.00 0.00 C ATOM 376 C MET A 26 -5.844 2.998 -8.370 1.00 0.00 C ATOM 377 O MET A 26 -5.275 2.831 -7.291 1.00 0.00 O ATOM 378 CB MET A 26 -7.369 4.918 -8.867 1.00 0.00 C ATOM 379 CG MET A 26 -6.446 5.836 -8.081 1.00 0.00 C ATOM 380 SD MET A 26 -6.085 7.371 -8.954 1.00 0.00 S ATOM 381 CE MET A 26 -7.063 8.536 -8.009 1.00 0.00 C ATOM 0 H MET A 26 -7.775 4.046 -6.470 1.00 0.00 H new ATOM 0 HA MET A 26 -7.827 2.837 -9.149 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.116 4.981 -9.925 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.395 5.271 -8.763 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.904 6.068 -7.120 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.513 5.314 -7.872 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.944 9.535 -8.428 1.00 0.00 H new ATOM 0 HE2 MET A 26 -8.113 8.248 -8.051 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.728 8.535 -6.972 1.00 0.00 H new ATOM 391 N LYS A 27 -5.248 2.796 -9.540 1.00 0.00 N ATOM 392 CA LYS A 27 -3.860 2.359 -9.626 1.00 0.00 C ATOM 393 C LYS A 27 -2.917 3.555 -9.720 1.00 0.00 C ATOM 394 O LYS A 27 -3.083 4.424 -10.577 1.00 0.00 O ATOM 395 CB LYS A 27 -3.665 1.447 -10.840 1.00 0.00 C ATOM 396 CG LYS A 27 -2.571 0.411 -10.653 1.00 0.00 C ATOM 397 CD LYS A 27 -2.443 -0.491 -11.869 1.00 0.00 C ATOM 398 CE LYS A 27 -1.830 0.247 -13.049 1.00 0.00 C ATOM 399 NZ LYS A 27 -1.457 -0.682 -14.152 1.00 0.00 N ATOM 0 H LYS A 27 -5.705 2.928 -10.442 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.624 1.803 -8.719 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.604 0.937 -11.055 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.429 2.060 -11.710 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.621 0.913 -10.470 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.788 -0.193 -9.772 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.827 -1.355 -11.619 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.426 -0.870 -12.147 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.538 0.987 -13.422 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.945 0.791 -12.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.043 -0.140 -14.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.762 -1.373 -13.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.305 -1.182 -14.486 1.00 0.00 H new ATOM 413 N LEU A 28 -1.927 3.592 -8.834 1.00 0.00 N ATOM 414 CA LEU A 28 -0.957 4.681 -8.818 1.00 0.00 C ATOM 415 C LEU A 28 0.466 4.145 -8.944 1.00 0.00 C ATOM 416 O LEU A 28 1.075 3.730 -7.957 1.00 0.00 O ATOM 417 CB LEU A 28 -1.095 5.494 -7.530 1.00 0.00 C ATOM 418 CG LEU A 28 -2.426 6.221 -7.334 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.722 6.404 -5.853 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.410 7.565 -8.047 1.00 0.00 C ATOM 0 H LEU A 28 -1.775 2.881 -8.118 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.159 5.327 -9.672 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.941 4.825 -6.683 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.293 6.232 -7.502 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.218 5.611 -7.769 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.673 6.923 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.778 5.429 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.928 6.992 -5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.365 8.068 -7.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.607 8.182 -7.643 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.246 7.409 -9.113 1.00 0.00 H new ATOM 432 N THR A 29 0.991 4.157 -10.165 1.00 0.00 N ATOM 433 CA THR A 29 2.342 3.673 -10.421 1.00 0.00 C ATOM 434 C THR A 29 3.343 4.823 -10.442 1.00 0.00 C ATOM 435 O THR A 29 3.044 5.911 -10.934 1.00 0.00 O ATOM 436 CB THR A 29 2.423 2.912 -11.758 1.00 0.00 C ATOM 437 OG1 THR A 29 1.350 1.968 -11.849 1.00 0.00 O ATOM 438 CG2 THR A 29 3.755 2.190 -11.890 1.00 0.00 C ATOM 0 H THR A 29 0.501 4.497 -10.993 1.00 0.00 H new ATOM 0 HA THR A 29 2.593 2.991 -9.608 1.00 0.00 H new ATOM 0 HB THR A 29 2.339 3.635 -12.569 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.407 1.489 -12.702 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.789 1.660 -12.842 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.568 2.915 -11.850 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.865 1.477 -11.073 1.00 0.00 H new ATOM 446 N CYS A 30 4.533 4.574 -9.907 1.00 0.00 N ATOM 447 CA CYS A 30 5.580 5.589 -9.864 1.00 0.00 C ATOM 448 C CYS A 30 6.026 5.969 -11.273 1.00 0.00 C ATOM 449 O CYS A 30 5.744 5.258 -12.237 1.00 0.00 O ATOM 450 CB CYS A 30 6.777 5.082 -9.057 1.00 0.00 C ATOM 451 SG CYS A 30 7.918 6.396 -8.516 1.00 0.00 S ATOM 0 H CYS A 30 4.797 3.678 -9.497 1.00 0.00 H new ATOM 0 HA CYS A 30 5.173 6.476 -9.379 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.411 4.549 -8.179 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.329 4.361 -9.660 1.00 0.00 H new ATOM 0 HG CYS A 30 9.054 5.868 -8.168 1.00 0.00 H new ATOM 456 N GLU A 31 6.723 7.096 -11.383 1.00 0.00 N ATOM 457 CA GLU A 31 7.207 7.571 -12.673 1.00 0.00 C ATOM 458 C GLU A 31 8.703 7.309 -12.823 1.00 0.00 C ATOM 459 O GLU A 31 9.266 7.467 -13.907 1.00 0.00 O ATOM 460 CB GLU A 31 6.922 9.066 -12.831 1.00 0.00 C ATOM 461 CG GLU A 31 7.823 9.950 -11.985 1.00 0.00 C ATOM 462 CD GLU A 31 8.064 11.309 -12.614 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.215 11.751 -13.417 1.00 0.00 O ATOM 464 OE2 GLU A 31 9.101 11.930 -12.303 1.00 0.00 O ATOM 0 H GLU A 31 6.965 7.696 -10.594 1.00 0.00 H new ATOM 0 HA GLU A 31 6.679 7.023 -13.454 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.038 9.341 -13.879 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.883 9.259 -12.564 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.374 10.084 -11.001 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.779 9.449 -11.834 1.00 0.00 H new ATOM 471 N ARG A 32 9.340 6.908 -11.728 1.00 0.00 N ATOM 472 CA ARG A 32 10.771 6.626 -11.736 1.00 0.00 C ATOM 473 C ARG A 32 11.028 5.122 -11.720 1.00 0.00 C ATOM 474 O ARG A 32 11.737 4.593 -12.576 1.00 0.00 O ATOM 475 CB ARG A 32 11.449 7.283 -10.533 1.00 0.00 C ATOM 476 CG ARG A 32 11.139 8.765 -10.394 1.00 0.00 C ATOM 477 CD ARG A 32 12.288 9.515 -9.738 1.00 0.00 C ATOM 478 NE ARG A 32 12.524 9.065 -8.368 1.00 0.00 N ATOM 479 CZ ARG A 32 13.298 9.714 -7.505 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.906 10.835 -7.867 1.00 0.00 N ATOM 481 NH2 ARG A 32 13.464 9.241 -6.276 1.00 0.00 N ATOM 0 H ARG A 32 8.888 6.771 -10.824 1.00 0.00 H new ATOM 0 HA ARG A 32 11.193 7.040 -12.652 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.137 6.768 -9.624 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.528 7.152 -10.618 1.00 0.00 H new ATOM 0 HG2 ARG A 32 10.940 9.190 -11.378 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.233 8.894 -9.802 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.195 9.376 -10.327 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.070 10.583 -9.736 1.00 0.00 H new ATOM 0 HE ARG A 32 12.070 8.206 -8.057 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.780 11.202 -8.810 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.500 11.331 -7.202 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.997 8.379 -5.994 1.00 0.00 H new ATOM 0 HH22 ARG A 32 14.058 9.739 -5.614 1.00 0.00 H new ATOM 495 N CYS A 33 10.448 4.438 -10.739 1.00 0.00 N ATOM 496 CA CYS A 33 10.614 2.996 -10.609 1.00 0.00 C ATOM 497 C CYS A 33 9.470 2.253 -11.292 1.00 0.00 C ATOM 498 O CYS A 33 9.587 1.069 -11.611 1.00 0.00 O ATOM 499 CB CYS A 33 10.684 2.600 -9.133 1.00 0.00 C ATOM 500 SG CYS A 33 9.230 3.104 -8.158 1.00 0.00 S ATOM 0 H CYS A 33 9.858 4.860 -10.022 1.00 0.00 H new ATOM 0 HA CYS A 33 11.548 2.718 -11.098 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.798 1.518 -9.063 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.576 3.043 -8.691 1.00 0.00 H new ATOM 0 HG CYS A 33 9.382 2.723 -6.924 1.00 0.00 H new ATOM 505 N SER A 34 8.364 2.956 -11.514 1.00 0.00 N ATOM 506 CA SER A 34 7.197 2.362 -12.156 1.00 0.00 C ATOM 507 C SER A 34 6.602 1.258 -11.288 1.00 0.00 C ATOM 508 O SER A 34 6.327 0.157 -11.765 1.00 0.00 O ATOM 509 CB SER A 34 7.574 1.799 -13.528 1.00 0.00 C ATOM 510 OG SER A 34 6.443 1.728 -14.379 1.00 0.00 O ATOM 0 H SER A 34 8.251 3.937 -11.259 1.00 0.00 H new ATOM 0 HA SER A 34 6.448 3.143 -12.285 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.338 2.428 -13.985 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.007 0.806 -13.410 1.00 0.00 H new ATOM 0 HG SER A 34 6.711 1.367 -15.250 1.00 0.00 H new ATOM 516 N ARG A 35 6.405 1.562 -10.009 1.00 0.00 N ATOM 517 CA ARG A 35 5.843 0.596 -9.072 1.00 0.00 C ATOM 518 C ARG A 35 4.555 1.128 -8.450 1.00 0.00 C ATOM 519 O ARG A 35 4.361 2.337 -8.339 1.00 0.00 O ATOM 520 CB ARG A 35 6.856 0.271 -7.973 1.00 0.00 C ATOM 521 CG ARG A 35 7.983 -0.639 -8.433 1.00 0.00 C ATOM 522 CD ARG A 35 8.627 -1.365 -7.262 1.00 0.00 C ATOM 523 NE ARG A 35 9.962 -1.857 -7.590 1.00 0.00 N ATOM 524 CZ ARG A 35 10.573 -2.827 -6.918 1.00 0.00 C ATOM 525 NH1 ARG A 35 9.971 -3.405 -5.888 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.788 -3.220 -7.277 1.00 0.00 N ATOM 0 H ARG A 35 6.626 2.469 -9.598 1.00 0.00 H new ATOM 0 HA ARG A 35 5.611 -0.315 -9.624 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.282 1.201 -7.597 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.336 -0.202 -7.140 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.596 -1.367 -9.146 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.737 -0.050 -8.956 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.689 -0.691 -6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.996 -2.202 -6.963 1.00 0.00 H new ATOM 0 HE ARG A 35 10.452 -1.433 -8.378 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.037 -3.105 -5.610 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.442 -4.149 -5.374 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.254 -2.778 -8.069 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.256 -3.965 -6.761 1.00 0.00 H new ATOM 540 N ASN A 36 3.677 0.214 -8.048 1.00 0.00 N ATOM 541 CA ASN A 36 2.407 0.591 -7.438 1.00 0.00 C ATOM 542 C ASN A 36 2.620 1.135 -6.029 1.00 0.00 C ATOM 543 O ASN A 36 3.459 0.635 -5.279 1.00 0.00 O ATOM 544 CB ASN A 36 1.462 -0.611 -7.396 1.00 0.00 C ATOM 545 CG ASN A 36 0.002 -0.199 -7.397 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.723 -0.445 -8.361 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.435 0.432 -6.313 1.00 0.00 N ATOM 0 H ASN A 36 3.822 -0.792 -8.134 1.00 0.00 H new ATOM 0 HA ASN A 36 1.959 1.376 -8.047 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.656 -1.253 -8.255 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.669 -1.202 -6.504 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.408 0.734 -6.256 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.202 0.615 -5.538 1.00 0.00 H new ATOM 554 N PHE A 37 1.855 2.162 -5.675 1.00 0.00 N ATOM 555 CA PHE A 37 1.959 2.775 -4.356 1.00 0.00 C ATOM 556 C PHE A 37 0.686 3.542 -4.010 1.00 0.00 C ATOM 557 O PHE A 37 -0.191 3.724 -4.855 1.00 0.00 O ATOM 558 CB PHE A 37 3.166 3.714 -4.301 1.00 0.00 C ATOM 559 CG PHE A 37 4.467 3.038 -4.623 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.975 2.051 -3.793 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.184 3.389 -5.756 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.173 1.428 -4.087 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.382 2.768 -6.055 1.00 0.00 C ATOM 564 CZ PHE A 37 6.877 1.786 -5.220 1.00 0.00 C ATOM 0 H PHE A 37 1.156 2.588 -6.284 1.00 0.00 H new ATOM 0 HA PHE A 37 2.092 1.980 -3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.010 4.535 -5.001 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.230 4.152 -3.305 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.428 1.766 -2.906 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.802 4.157 -6.413 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.559 0.662 -3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.931 3.051 -6.941 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.813 1.299 -5.452 1.00 0.00 H new ATOM 574 N CYS A 38 0.593 3.990 -2.763 1.00 0.00 N ATOM 575 CA CYS A 38 -0.572 4.737 -2.303 1.00 0.00 C ATOM 576 C CYS A 38 -0.307 6.239 -2.349 1.00 0.00 C ATOM 577 O CYS A 38 0.835 6.683 -2.226 1.00 0.00 O ATOM 578 CB CYS A 38 -0.943 4.317 -0.879 1.00 0.00 C ATOM 579 SG CYS A 38 0.260 4.834 0.387 1.00 0.00 S ATOM 0 H CYS A 38 1.311 3.849 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.404 4.512 -2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.918 4.736 -0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.045 3.232 -0.847 1.00 0.00 H new ATOM 0 HG CYS A 38 0.551 3.821 1.148 1.00 0.00 H new ATOM 584 N ILE A 39 -1.371 7.016 -2.528 1.00 0.00 N ATOM 585 CA ILE A 39 -1.254 8.467 -2.589 1.00 0.00 C ATOM 586 C ILE A 39 -0.188 8.974 -1.624 1.00 0.00 C ATOM 587 O ILE A 39 0.579 9.882 -1.948 1.00 0.00 O ATOM 588 CB ILE A 39 -2.593 9.154 -2.263 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.588 8.948 -3.407 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.378 10.637 -2.001 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.940 9.579 -3.153 1.00 0.00 C ATOM 0 H ILE A 39 -2.323 6.664 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.965 8.717 -3.610 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.006 8.702 -1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.168 9.364 -4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.721 7.879 -3.574 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.334 11.108 -1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.700 10.763 -1.157 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.946 11.104 -2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.594 9.393 -4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.381 9.145 -2.256 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.820 10.654 -3.015 1.00 0.00 H new ATOM 603 N LYS A 40 -0.143 8.381 -0.436 1.00 0.00 N ATOM 604 CA LYS A 40 0.832 8.769 0.578 1.00 0.00 C ATOM 605 C LYS A 40 2.251 8.457 0.115 1.00 0.00 C ATOM 606 O LYS A 40 3.164 9.264 0.292 1.00 0.00 O ATOM 607 CB LYS A 40 0.543 8.047 1.896 1.00 0.00 C ATOM 608 CG LYS A 40 -0.407 8.803 2.808 1.00 0.00 C ATOM 609 CD LYS A 40 -1.858 8.460 2.510 1.00 0.00 C ATOM 610 CE LYS A 40 -2.163 7.005 2.830 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.588 6.810 3.218 1.00 0.00 N ATOM 0 H LYS A 40 -0.771 7.629 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 40 0.748 9.844 0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.121 7.066 1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.483 7.880 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.182 8.564 3.847 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.253 9.875 2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.513 9.107 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.071 8.655 1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.935 6.387 1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.516 6.668 3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.648 6.093 3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.980 7.709 3.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.132 6.491 2.391 1.00 0.00 H new ATOM 625 N HIS A 41 2.430 7.281 -0.479 1.00 0.00 N ATOM 626 CA HIS A 41 3.739 6.863 -0.969 1.00 0.00 C ATOM 627 C HIS A 41 3.777 6.873 -2.494 1.00 0.00 C ATOM 628 O HIS A 41 4.591 6.184 -3.109 1.00 0.00 O ATOM 629 CB HIS A 41 4.080 5.467 -0.447 1.00 0.00 C ATOM 630 CG HIS A 41 4.134 5.382 1.047 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.734 4.267 1.752 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.545 6.282 1.971 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.896 4.485 3.045 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.387 5.701 3.204 1.00 0.00 N ATOM 0 H HIS A 41 1.685 6.601 -0.633 1.00 0.00 H new ATOM 0 HA HIS A 41 4.481 7.571 -0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.338 4.759 -0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.043 5.161 -0.855 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.926 7.273 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.666 3.788 3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.612 6.137 4.098 1.00 0.00 H new ATOM 642 N ARG A 42 2.889 7.657 -3.098 1.00 0.00 N ATOM 643 CA ARG A 42 2.820 7.754 -4.551 1.00 0.00 C ATOM 644 C ARG A 42 4.029 8.503 -5.104 1.00 0.00 C ATOM 645 O ARG A 42 4.451 8.271 -6.237 1.00 0.00 O ATOM 646 CB ARG A 42 1.531 8.461 -4.975 1.00 0.00 C ATOM 647 CG ARG A 42 1.641 9.177 -6.312 1.00 0.00 C ATOM 648 CD ARG A 42 1.667 8.192 -7.470 1.00 0.00 C ATOM 649 NE ARG A 42 2.440 8.699 -8.602 1.00 0.00 N ATOM 650 CZ ARG A 42 2.206 8.356 -9.863 1.00 0.00 C ATOM 651 NH1 ARG A 42 1.228 7.510 -10.154 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.953 8.860 -10.838 1.00 0.00 N ATOM 0 H ARG A 42 2.208 8.234 -2.604 1.00 0.00 H new ATOM 0 HA ARG A 42 2.823 6.743 -4.958 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.726 7.728 -5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.253 9.183 -4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.799 9.859 -6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.547 9.783 -6.328 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.094 7.247 -7.133 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.647 7.984 -7.792 1.00 0.00 H new ATOM 0 HE ARG A 42 3.201 9.352 -8.413 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.652 7.120 -9.408 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.051 7.249 -11.124 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.707 9.511 -10.618 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.773 8.596 -11.807 1.00 0.00 H new ATOM 666 N HIS A 43 4.582 9.402 -4.296 1.00 0.00 N ATOM 667 CA HIS A 43 5.743 10.185 -4.705 1.00 0.00 C ATOM 668 C HIS A 43 7.038 9.454 -4.367 1.00 0.00 C ATOM 669 O HIS A 43 7.162 8.808 -3.325 1.00 0.00 O ATOM 670 CB HIS A 43 5.725 11.555 -4.025 1.00 0.00 C ATOM 671 CG HIS A 43 6.297 12.651 -4.871 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.625 13.021 -4.825 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.715 13.457 -5.789 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.834 14.009 -5.678 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.691 14.292 -6.276 1.00 0.00 N ATOM 0 H HIS A 43 4.245 9.606 -3.355 1.00 0.00 H new ATOM 0 HA HIS A 43 5.696 10.322 -5.785 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.698 11.808 -3.763 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.287 11.496 -3.093 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.676 13.446 -6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.779 14.501 -5.856 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.555 15.013 -6.984 1.00 0.00 H new ATOM 683 N PRO A 44 8.028 9.554 -5.267 1.00 0.00 N ATOM 684 CA PRO A 44 9.331 8.908 -5.086 1.00 0.00 C ATOM 685 C PRO A 44 10.147 9.552 -3.971 1.00 0.00 C ATOM 686 O PRO A 44 11.301 9.186 -3.740 1.00 0.00 O ATOM 687 CB PRO A 44 10.018 9.111 -6.438 1.00 0.00 C ATOM 688 CG PRO A 44 9.375 10.326 -7.011 1.00 0.00 C ATOM 689 CD PRO A 44 7.950 10.307 -6.530 1.00 0.00 C ATOM 0 HA PRO A 44 9.231 7.862 -4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.092 9.251 -6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.879 8.246 -7.087 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.886 11.230 -6.681 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.419 10.314 -8.100 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.565 11.315 -6.374 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.290 9.821 -7.248 1.00 0.00 H new ATOM 697 N LEU A 45 9.543 10.513 -3.281 1.00 0.00 N ATOM 698 CA LEU A 45 10.215 11.209 -2.188 1.00 0.00 C ATOM 699 C LEU A 45 9.763 10.665 -0.837 1.00 0.00 C ATOM 700 O LEU A 45 10.481 10.771 0.158 1.00 0.00 O ATOM 701 CB LEU A 45 9.935 12.711 -2.265 1.00 0.00 C ATOM 702 CG LEU A 45 10.710 13.484 -3.332 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.270 14.940 -3.362 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.208 13.383 -3.081 1.00 0.00 C ATOM 0 H LEU A 45 8.589 10.828 -3.458 1.00 0.00 H new ATOM 0 HA LEU A 45 11.287 11.040 -2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.869 12.853 -2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.156 13.152 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 45 10.493 13.040 -4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.833 15.474 -4.128 1.00 0.00 H new ATOM 0 HD12 LEU A 45 9.205 14.994 -3.590 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.456 15.396 -2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.744 13.939 -3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.442 13.801 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.512 12.337 -3.111 1.00 0.00 H new ATOM 716 N ASP A 46 8.571 10.079 -0.809 1.00 0.00 N ATOM 717 CA ASP A 46 8.024 9.515 0.419 1.00 0.00 C ATOM 718 C ASP A 46 8.074 7.990 0.386 1.00 0.00 C ATOM 719 O ASP A 46 7.275 7.318 1.039 1.00 0.00 O ATOM 720 CB ASP A 46 6.584 9.986 0.626 1.00 0.00 C ATOM 721 CG ASP A 46 6.510 11.379 1.220 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.068 11.586 2.317 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.894 12.262 0.587 1.00 0.00 O ATOM 0 H ASP A 46 7.965 9.982 -1.624 1.00 0.00 H new ATOM 0 HA ASP A 46 8.634 9.863 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.060 9.973 -0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.067 9.286 1.283 1.00 0.00 H new ATOM 728 N HIS A 47 9.017 7.451 -0.381 1.00 0.00 N ATOM 729 CA HIS A 47 9.170 6.005 -0.500 1.00 0.00 C ATOM 730 C HIS A 47 10.496 5.653 -1.167 1.00 0.00 C ATOM 731 O HIS A 47 10.866 6.240 -2.184 1.00 0.00 O ATOM 732 CB HIS A 47 8.010 5.412 -1.300 1.00 0.00 C ATOM 733 CG HIS A 47 8.231 5.432 -2.781 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.399 6.096 -3.657 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.199 4.865 -3.539 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.845 5.936 -4.891 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.936 5.193 -4.846 1.00 0.00 N ATOM 0 H HIS A 47 9.686 7.993 -0.929 1.00 0.00 H new ATOM 0 HA HIS A 47 9.164 5.580 0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.847 4.383 -0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.100 5.966 -1.069 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.569 6.628 -3.394 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.024 4.266 -3.182 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.394 6.343 -5.784 1.00 0.00 H new ATOM 745 N ASP A 48 11.207 4.692 -0.588 1.00 0.00 N ATOM 746 CA ASP A 48 12.492 4.261 -1.127 1.00 0.00 C ATOM 747 C ASP A 48 12.367 3.894 -2.602 1.00 0.00 C ATOM 748 O ASP A 48 11.982 2.775 -2.944 1.00 0.00 O ATOM 749 CB ASP A 48 13.027 3.067 -0.334 1.00 0.00 C ATOM 750 CG ASP A 48 13.562 3.468 1.026 1.00 0.00 C ATOM 751 OD1 ASP A 48 12.752 3.601 1.967 1.00 0.00 O ATOM 752 OD2 ASP A 48 14.792 3.649 1.150 1.00 0.00 O ATOM 0 H ASP A 48 10.916 4.196 0.255 1.00 0.00 H new ATOM 0 HA ASP A 48 13.193 5.091 -1.036 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.231 2.334 -0.206 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.819 2.582 -0.904 1.00 0.00 H new ATOM 757 N CYS A 49 12.694 4.842 -3.473 1.00 0.00 N ATOM 758 CA CYS A 49 12.618 4.620 -4.912 1.00 0.00 C ATOM 759 C CYS A 49 13.907 3.994 -5.435 1.00 0.00 C ATOM 760 O CYS A 49 14.989 4.234 -4.897 1.00 0.00 O ATOM 761 CB CYS A 49 12.346 5.939 -5.639 1.00 0.00 C ATOM 762 SG CYS A 49 11.674 5.736 -7.320 1.00 0.00 S ATOM 0 H CYS A 49 13.015 5.773 -3.207 1.00 0.00 H new ATOM 0 HA CYS A 49 11.796 3.930 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.646 6.530 -5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.274 6.508 -5.696 1.00 0.00 H new ATOM 0 HG CYS A 49 10.841 4.738 -7.337 1.00 0.00 H new ATOM 767 N SER A 50 13.785 3.192 -6.487 1.00 0.00 N ATOM 768 CA SER A 50 14.939 2.529 -7.082 1.00 0.00 C ATOM 769 C SER A 50 15.281 3.143 -8.436 1.00 0.00 C ATOM 770 O SER A 50 16.333 3.757 -8.604 1.00 0.00 O ATOM 771 CB SER A 50 14.668 1.032 -7.242 1.00 0.00 C ATOM 772 OG SER A 50 15.868 0.319 -7.487 1.00 0.00 O ATOM 0 H SER A 50 12.898 2.985 -6.946 1.00 0.00 H new ATOM 0 HA SER A 50 15.790 2.668 -6.415 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.191 0.647 -6.341 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.972 0.871 -8.065 1.00 0.00 H new ATOM 0 HG SER A 50 15.668 -0.635 -7.584 1.00 0.00 H new ATOM 778 N GLY A 51 14.382 2.971 -9.400 1.00 0.00 N ATOM 779 CA GLY A 51 14.605 3.513 -10.728 1.00 0.00 C ATOM 780 C GLY A 51 15.181 2.487 -11.684 1.00 0.00 C ATOM 781 O GLY A 51 16.398 2.385 -11.835 1.00 0.00 O ATOM 0 H GLY A 51 13.503 2.466 -9.285 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.662 3.888 -11.127 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.283 4.363 -10.661 1.00 0.00 H new