USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 608 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 74 THR OG1 : rot 180:sc= -0.315 USER MOD Set 1.2: A 79 ASN : amide:sc= 0 X(o=-0.32,f=-0.32) USER MOD Set 2.1: A 29 TYR OH : rot 3:sc= 0.204 USER MOD Set 2.2: A 33 TYR OH : rot 30:sc= 0 USER MOD Set 2.3: A 70 SER OG : rot -160:sc= 0 USER MOD Set 2.4: A 73 HIS : no HE2:sc= -5.8! C(o=-5.6!,f=-7.7!) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.0954 (180deg=-0.504) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -160:sc= 0.111 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.27! C(o=-2.3!,f=-2.9!) USER MOD Single : A 39 CYS SG : rot 172:sc= -1.86 USER MOD Single : A 42 MET CE :methyl -143:sc=-0.00395 (180deg=-0.242) USER MOD Single : A 43 LYS NZ :NH3+ -154:sc= -1.75! (180deg=-2.79!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.418 X(o=-0.42,f=-0.18) USER MOD Single : A 49 GLN : amide:sc= -0.495 X(o=-0.5,f=-0.5) USER MOD Single : A 50 SER OG : rot -171:sc= 0.185 USER MOD Single : A 57 LYS NZ :NH3+ -122:sc= -0.24 (180deg=-1.13) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.632! F(o=-1.8,f=-0.63!) USER MOD Single : A 63 CYS SG : rot 170:sc= -0.0017 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 CYS SG : rot 180:sc= -1.61 USER MOD Single : A 86 THR OG1 : rot 180:sc= -0.109 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 8 -3.056 12.564 -9.487 1.00 0.00 N ATOM 152 CA GLU A 8 -2.442 11.348 -8.969 1.00 0.00 C ATOM 153 C GLU A 8 -0.931 11.514 -8.837 1.00 0.00 C ATOM 154 O GLU A 8 -0.176 10.550 -8.963 1.00 0.00 O ATOM 155 CB GLU A 8 -2.757 10.161 -9.882 1.00 0.00 C ATOM 156 CG GLU A 8 -4.233 10.026 -10.216 1.00 0.00 C ATOM 157 CD GLU A 8 -4.506 8.918 -11.215 1.00 0.00 C ATOM 158 OE1 GLU A 8 -4.239 7.743 -10.884 1.00 0.00 O ATOM 159 OE2 GLU A 8 -4.986 9.225 -12.326 1.00 0.00 O ATOM 0 HA GLU A 8 -2.857 11.157 -7.980 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.192 10.265 -10.808 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.416 9.244 -9.402 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.792 9.831 -9.301 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.599 10.971 -10.618 1.00 0.00 H new ATOM 166 N ILE A 9 -0.497 12.745 -8.584 1.00 0.00 N ATOM 167 CA ILE A 9 0.923 13.038 -8.434 1.00 0.00 C ATOM 168 C ILE A 9 1.504 12.336 -7.211 1.00 0.00 C ATOM 169 O ILE A 9 2.377 11.478 -7.332 1.00 0.00 O ATOM 170 CB ILE A 9 1.175 14.552 -8.311 1.00 0.00 C ATOM 171 CG1 ILE A 9 0.601 15.288 -9.524 1.00 0.00 C ATOM 172 CG2 ILE A 9 2.664 14.832 -8.171 1.00 0.00 C ATOM 173 CD1 ILE A 9 0.652 16.794 -9.397 1.00 0.00 C ATOM 0 H ILE A 9 -1.108 13.555 -8.479 1.00 0.00 H new ATOM 0 HA ILE A 9 1.418 12.667 -9.331 1.00 0.00 H new ATOM 0 HB ILE A 9 0.671 14.917 -7.416 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.152 14.988 -10.415 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.434 14.979 -9.670 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.826 15.907 -8.085 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.045 14.335 -7.279 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.189 14.455 -9.049 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.229 17.249 -10.292 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.077 17.105 -8.525 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.687 17.115 -9.282 1.00 0.00 H new ATOM 185 N GLY A 10 1.011 12.706 -6.033 1.00 0.00 N ATOM 186 CA GLY A 10 1.491 12.101 -4.805 1.00 0.00 C ATOM 187 C GLY A 10 0.822 10.772 -4.513 1.00 0.00 C ATOM 188 O GLY A 10 0.732 10.354 -3.358 1.00 0.00 O ATOM 0 H GLY A 10 0.288 13.414 -5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.569 11.954 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.314 12.784 -3.974 1.00 0.00 H new ATOM 192 N LYS A 11 0.348 10.107 -5.561 1.00 0.00 N ATOM 193 CA LYS A 11 -0.318 8.819 -5.412 1.00 0.00 C ATOM 194 C LYS A 11 0.618 7.676 -5.792 1.00 0.00 C ATOM 195 O LYS A 11 1.561 7.862 -6.563 1.00 0.00 O ATOM 196 CB LYS A 11 -1.578 8.770 -6.280 1.00 0.00 C ATOM 197 CG LYS A 11 -2.529 7.645 -5.908 1.00 0.00 C ATOM 198 CD LYS A 11 -3.909 7.860 -6.507 1.00 0.00 C ATOM 199 CE LYS A 11 -4.692 8.912 -5.738 1.00 0.00 C ATOM 200 NZ LYS A 11 -4.966 8.486 -4.337 1.00 0.00 N ATOM 0 H LYS A 11 0.413 10.439 -6.523 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.600 8.702 -4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.104 9.721 -6.197 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.286 8.657 -7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.124 6.695 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.609 7.579 -4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.811 8.167 -7.548 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.460 6.919 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.133 9.847 -5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.635 9.109 -6.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.792 9.002 -3.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.159 7.464 -4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.138 8.694 -3.743 1.00 0.00 H new ATOM 214 N LEU A 12 0.351 6.493 -5.249 1.00 0.00 N ATOM 215 CA LEU A 12 1.169 5.319 -5.532 1.00 0.00 C ATOM 216 C LEU A 12 0.309 4.062 -5.609 1.00 0.00 C ATOM 217 O LEU A 12 -0.166 3.558 -4.591 1.00 0.00 O ATOM 218 CB LEU A 12 2.244 5.150 -4.456 1.00 0.00 C ATOM 219 CG LEU A 12 3.446 4.287 -4.839 1.00 0.00 C ATOM 220 CD1 LEU A 12 4.322 5.010 -5.851 1.00 0.00 C ATOM 221 CD2 LEU A 12 4.252 3.916 -3.603 1.00 0.00 C ATOM 0 H LEU A 12 -0.426 6.322 -4.610 1.00 0.00 H new ATOM 0 HA LEU A 12 1.651 5.467 -6.498 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.607 6.139 -4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.779 4.717 -3.570 1.00 0.00 H new ATOM 0 HG LEU A 12 3.078 3.369 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.173 4.380 -6.112 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.741 5.224 -6.748 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.681 5.944 -5.420 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.104 3.302 -3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.609 4.823 -3.116 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.621 3.357 -2.912 1.00 0.00 H new ATOM 233 N PHE A 13 0.113 3.559 -6.824 1.00 0.00 N ATOM 234 CA PHE A 13 -0.689 2.360 -7.034 1.00 0.00 C ATOM 235 C PHE A 13 0.165 1.103 -6.895 1.00 0.00 C ATOM 236 O PHE A 13 1.128 0.907 -7.636 1.00 0.00 O ATOM 237 CB PHE A 13 -1.344 2.394 -8.417 1.00 0.00 C ATOM 238 CG PHE A 13 -1.847 1.056 -8.875 1.00 0.00 C ATOM 239 CD1 PHE A 13 -0.994 0.153 -9.490 1.00 0.00 C ATOM 240 CD2 PHE A 13 -3.174 0.699 -8.691 1.00 0.00 C ATOM 241 CE1 PHE A 13 -1.456 -1.079 -9.914 1.00 0.00 C ATOM 242 CE2 PHE A 13 -3.641 -0.532 -9.113 1.00 0.00 C ATOM 243 CZ PHE A 13 -2.780 -1.422 -9.724 1.00 0.00 C ATOM 0 H PHE A 13 0.499 3.963 -7.677 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.467 2.336 -6.271 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.175 3.099 -8.399 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.623 2.770 -9.143 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.043 0.415 -9.640 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.851 1.391 -8.212 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.782 -1.773 -10.394 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.677 -0.797 -8.965 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.142 -2.385 -10.053 1.00 0.00 H new ATOM 253 N VAL A 14 -0.195 0.253 -5.938 1.00 0.00 N ATOM 254 CA VAL A 14 0.536 -0.986 -5.701 1.00 0.00 C ATOM 255 C VAL A 14 0.004 -2.115 -6.575 1.00 0.00 C ATOM 256 O VAL A 14 -1.181 -2.443 -6.530 1.00 0.00 O ATOM 257 CB VAL A 14 0.453 -1.412 -4.223 1.00 0.00 C ATOM 258 CG1 VAL A 14 1.322 -2.634 -3.970 1.00 0.00 C ATOM 259 CG2 VAL A 14 0.858 -0.262 -3.313 1.00 0.00 C ATOM 0 H VAL A 14 -0.989 0.400 -5.314 1.00 0.00 H new ATOM 0 HA VAL A 14 1.577 -0.793 -5.958 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.580 -1.677 -3.997 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.251 -2.920 -2.921 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.981 -3.459 -4.595 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.359 -2.400 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.793 -0.581 -2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.882 0.037 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.189 0.583 -3.475 1.00 0.00 H new ATOM 269 N GLY A 15 0.889 -2.708 -7.371 1.00 0.00 N ATOM 270 CA GLY A 15 0.489 -3.796 -8.245 1.00 0.00 C ATOM 271 C GLY A 15 1.168 -5.104 -7.891 1.00 0.00 C ATOM 272 O GLY A 15 2.221 -5.431 -8.436 1.00 0.00 O ATOM 0 H GLY A 15 1.875 -2.455 -7.426 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.592 -3.925 -8.189 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.726 -3.535 -9.277 1.00 0.00 H new ATOM 276 N GLY A 16 0.565 -5.853 -6.973 1.00 0.00 N ATOM 277 CA GLY A 16 1.134 -7.123 -6.562 1.00 0.00 C ATOM 278 C GLY A 16 0.983 -7.371 -5.074 1.00 0.00 C ATOM 279 O GLY A 16 1.880 -7.922 -4.435 1.00 0.00 O ATOM 0 H GLY A 16 -0.307 -5.603 -6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.650 -7.930 -7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.191 -7.146 -6.826 1.00 0.00 H new ATOM 283 N LEU A 17 -0.154 -6.964 -4.520 1.00 0.00 N ATOM 284 CA LEU A 17 -0.419 -7.143 -3.097 1.00 0.00 C ATOM 285 C LEU A 17 -0.798 -8.589 -2.792 1.00 0.00 C ATOM 286 O LEU A 17 -1.022 -9.388 -3.702 1.00 0.00 O ATOM 287 CB LEU A 17 -1.538 -6.204 -2.645 1.00 0.00 C ATOM 288 CG LEU A 17 -1.146 -4.739 -2.446 1.00 0.00 C ATOM 289 CD1 LEU A 17 -2.386 -3.867 -2.327 1.00 0.00 C ATOM 290 CD2 LEU A 17 -0.263 -4.585 -1.217 1.00 0.00 C ATOM 0 H LEU A 17 -0.907 -6.508 -5.035 1.00 0.00 H new ATOM 0 HA LEU A 17 0.492 -6.902 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.341 -6.248 -3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.945 -6.581 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.579 -4.412 -3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.088 -2.828 -2.186 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.980 -3.954 -3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.980 -4.193 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.006 -3.536 -1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.803 -4.929 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.642 -5.179 -1.343 1.00 0.00 H new ATOM 302 N ASP A 18 -0.870 -8.918 -1.507 1.00 0.00 N ATOM 303 CA ASP A 18 -1.226 -10.266 -1.082 1.00 0.00 C ATOM 304 C ASP A 18 -2.603 -10.283 -0.424 1.00 0.00 C ATOM 305 O ASP A 18 -2.936 -9.398 0.363 1.00 0.00 O ATOM 306 CB ASP A 18 -0.177 -10.811 -0.111 1.00 0.00 C ATOM 307 CG ASP A 18 -0.279 -12.313 0.067 1.00 0.00 C ATOM 308 OD1 ASP A 18 -0.823 -12.983 -0.836 1.00 0.00 O ATOM 309 OD2 ASP A 18 0.187 -12.819 1.110 1.00 0.00 O ATOM 0 H ASP A 18 -0.686 -8.269 -0.742 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.258 -10.903 -1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.818 -10.558 -0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.295 -10.324 0.857 1.00 0.00 H new ATOM 314 N TRP A 19 -3.397 -11.295 -0.754 1.00 0.00 N ATOM 315 CA TRP A 19 -4.739 -11.426 -0.196 1.00 0.00 C ATOM 316 C TRP A 19 -4.741 -11.111 1.296 1.00 0.00 C ATOM 317 O TRP A 19 -5.729 -10.610 1.832 1.00 0.00 O ATOM 318 CB TRP A 19 -5.275 -12.839 -0.432 1.00 0.00 C ATOM 319 CG TRP A 19 -4.641 -13.871 0.451 1.00 0.00 C ATOM 320 CD1 TRP A 19 -3.667 -14.762 0.101 1.00 0.00 C ATOM 321 CD2 TRP A 19 -4.936 -14.118 1.830 1.00 0.00 C ATOM 322 NE1 TRP A 19 -3.340 -15.549 1.179 1.00 0.00 N ATOM 323 CE2 TRP A 19 -4.104 -15.173 2.252 1.00 0.00 C ATOM 324 CE3 TRP A 19 -5.822 -13.549 2.749 1.00 0.00 C ATOM 325 CZ2 TRP A 19 -4.134 -15.669 3.552 1.00 0.00 C ATOM 326 CZ3 TRP A 19 -5.850 -14.043 4.039 1.00 0.00 C ATOM 327 CH2 TRP A 19 -5.011 -15.094 4.432 1.00 0.00 C ATOM 0 H TRP A 19 -3.136 -12.036 -1.404 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.387 -10.710 -0.700 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.353 -12.843 -0.267 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.111 -13.113 -1.474 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -3.219 -14.837 -0.879 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -2.642 -16.292 1.180 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.473 -12.738 2.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.488 -16.479 3.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -6.531 -13.611 4.757 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -5.057 -15.457 5.448 1.00 0.00 H new ATOM 338 N SER A 20 -3.629 -11.406 1.960 1.00 0.00 N ATOM 339 CA SER A 20 -3.505 -11.157 3.392 1.00 0.00 C ATOM 340 C SER A 20 -3.246 -9.679 3.665 1.00 0.00 C ATOM 341 O SER A 20 -3.868 -9.078 4.542 1.00 0.00 O ATOM 342 CB SER A 20 -2.374 -12.002 3.982 1.00 0.00 C ATOM 343 OG SER A 20 -2.479 -12.079 5.393 1.00 0.00 O ATOM 0 H SER A 20 -2.801 -11.818 1.530 1.00 0.00 H new ATOM 0 HA SER A 20 -4.445 -11.438 3.868 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.405 -13.005 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.412 -11.569 3.709 1.00 0.00 H new ATOM 0 HG SER A 20 -1.746 -12.626 5.746 1.00 0.00 H new ATOM 349 N THR A 21 -2.321 -9.096 2.908 1.00 0.00 N ATOM 350 CA THR A 21 -1.977 -7.689 3.068 1.00 0.00 C ATOM 351 C THR A 21 -3.196 -6.868 3.472 1.00 0.00 C ATOM 352 O THR A 21 -4.263 -6.980 2.867 1.00 0.00 O ATOM 353 CB THR A 21 -1.386 -7.104 1.772 1.00 0.00 C ATOM 354 OG1 THR A 21 -0.262 -7.885 1.350 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.958 -5.659 1.976 1.00 0.00 C ATOM 0 H THR A 21 -1.797 -9.578 2.178 1.00 0.00 H new ATOM 0 HA THR A 21 -1.227 -7.635 3.857 1.00 0.00 H new ATOM 0 HB THR A 21 -2.157 -7.132 1.002 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.292 -7.357 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.544 -5.268 1.047 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.822 -5.062 2.268 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.201 -5.611 2.759 1.00 0.00 H new ATOM 363 N THR A 22 -3.032 -6.040 4.500 1.00 0.00 N ATOM 364 CA THR A 22 -4.120 -5.200 4.986 1.00 0.00 C ATOM 365 C THR A 22 -3.802 -3.722 4.789 1.00 0.00 C ATOM 366 O THR A 22 -2.654 -3.352 4.549 1.00 0.00 O ATOM 367 CB THR A 22 -4.405 -5.458 6.477 1.00 0.00 C ATOM 368 OG1 THR A 22 -3.199 -5.324 7.237 1.00 0.00 O ATOM 369 CG2 THR A 22 -4.989 -6.847 6.684 1.00 0.00 C ATOM 0 H THR A 22 -2.156 -5.933 5.012 1.00 0.00 H new ATOM 0 HA THR A 22 -5.005 -5.459 4.405 1.00 0.00 H new ATOM 0 HB THR A 22 -5.132 -4.721 6.818 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.389 -5.488 8.184 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.182 -7.006 7.745 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.922 -6.936 6.128 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.282 -7.596 6.328 1.00 0.00 H new ATOM 377 N GLN A 23 -4.828 -2.883 4.893 1.00 0.00 N ATOM 378 CA GLN A 23 -4.657 -1.444 4.726 1.00 0.00 C ATOM 379 C GLN A 23 -3.823 -0.860 5.861 1.00 0.00 C ATOM 380 O GLN A 23 -3.050 0.076 5.657 1.00 0.00 O ATOM 381 CB GLN A 23 -6.019 -0.751 4.669 1.00 0.00 C ATOM 382 CG GLN A 23 -6.581 -0.628 3.261 1.00 0.00 C ATOM 383 CD GLN A 23 -8.024 -0.165 3.247 1.00 0.00 C ATOM 384 OE1 GLN A 23 -8.317 0.979 2.899 1.00 0.00 O ATOM 385 NE2 GLN A 23 -8.935 -1.053 3.627 1.00 0.00 N ATOM 0 H GLN A 23 -5.785 -3.174 5.092 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.130 -1.272 3.787 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.726 -1.306 5.286 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.929 0.245 5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.973 0.074 2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.508 -1.593 2.759 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.647 -1.991 3.908 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.922 -0.798 3.638 1.00 0.00 H new ATOM 394 N GLU A 24 -3.985 -1.418 7.056 1.00 0.00 N ATOM 395 CA GLU A 24 -3.247 -0.951 8.224 1.00 0.00 C ATOM 396 C GLU A 24 -1.745 -1.128 8.025 1.00 0.00 C ATOM 397 O GLU A 24 -0.995 -0.153 7.962 1.00 0.00 O ATOM 398 CB GLU A 24 -3.699 -1.704 9.476 1.00 0.00 C ATOM 399 CG GLU A 24 -4.891 -1.069 10.172 1.00 0.00 C ATOM 400 CD GLU A 24 -6.059 -0.837 9.233 1.00 0.00 C ATOM 401 OE1 GLU A 24 -6.590 -1.827 8.689 1.00 0.00 O ATOM 402 OE2 GLU A 24 -6.442 0.337 9.043 1.00 0.00 O ATOM 0 H GLU A 24 -4.621 -2.194 7.241 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.456 0.111 8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.952 -2.728 9.202 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.866 -1.758 10.177 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.212 -1.710 10.993 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.587 -0.118 10.610 1.00 0.00 H new ATOM 409 N THR A 25 -1.310 -2.381 7.927 1.00 0.00 N ATOM 410 CA THR A 25 0.102 -2.688 7.737 1.00 0.00 C ATOM 411 C THR A 25 0.655 -1.989 6.500 1.00 0.00 C ATOM 412 O THR A 25 1.813 -1.570 6.477 1.00 0.00 O ATOM 413 CB THR A 25 0.334 -4.204 7.602 1.00 0.00 C ATOM 414 OG1 THR A 25 -0.031 -4.866 8.819 1.00 0.00 O ATOM 415 CG2 THR A 25 1.789 -4.502 7.274 1.00 0.00 C ATOM 0 H THR A 25 -1.916 -3.200 7.976 1.00 0.00 H new ATOM 0 HA THR A 25 0.626 -2.325 8.621 1.00 0.00 H new ATOM 0 HB THR A 25 -0.289 -4.573 6.787 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.118 -5.830 8.724 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.928 -5.579 7.184 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.056 -4.021 6.333 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.427 -4.119 8.070 1.00 0.00 H new ATOM 423 N LEU A 26 -0.180 -1.864 5.474 1.00 0.00 N ATOM 424 CA LEU A 26 0.226 -1.214 4.233 1.00 0.00 C ATOM 425 C LEU A 26 0.673 0.221 4.490 1.00 0.00 C ATOM 426 O LEU A 26 1.669 0.681 3.930 1.00 0.00 O ATOM 427 CB LEU A 26 -0.926 -1.228 3.226 1.00 0.00 C ATOM 428 CG LEU A 26 -0.613 -0.666 1.840 1.00 0.00 C ATOM 429 CD1 LEU A 26 0.435 -1.518 1.142 1.00 0.00 C ATOM 430 CD2 LEU A 26 -1.879 -0.581 1.000 1.00 0.00 C ATOM 0 H LEU A 26 -1.142 -2.204 5.477 1.00 0.00 H new ATOM 0 HA LEU A 26 1.069 -1.769 3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.268 -2.256 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.757 -0.661 3.647 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.212 0.340 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.645 -1.102 0.157 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.350 -1.527 1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.063 -2.537 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.637 -0.179 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.309 -1.576 0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.599 0.073 1.492 1.00 0.00 H new ATOM 442 N ARG A 27 -0.067 0.922 5.343 1.00 0.00 N ATOM 443 CA ARG A 27 0.255 2.305 5.676 1.00 0.00 C ATOM 444 C ARG A 27 1.716 2.438 6.094 1.00 0.00 C ATOM 445 O ARG A 27 2.520 3.050 5.390 1.00 0.00 O ATOM 446 CB ARG A 27 -0.656 2.806 6.799 1.00 0.00 C ATOM 447 CG ARG A 27 -2.025 3.257 6.317 1.00 0.00 C ATOM 448 CD ARG A 27 -2.929 3.630 7.481 1.00 0.00 C ATOM 449 NE ARG A 27 -2.514 4.877 8.119 1.00 0.00 N ATOM 450 CZ ARG A 27 -2.802 5.190 9.377 1.00 0.00 C ATOM 451 NH1 ARG A 27 -3.503 4.353 10.129 1.00 0.00 N ATOM 452 NH2 ARG A 27 -2.389 6.344 9.886 1.00 0.00 N ATOM 0 H ARG A 27 -0.893 0.555 5.816 1.00 0.00 H new ATOM 0 HA ARG A 27 0.093 2.914 4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.783 2.011 7.534 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.168 3.637 7.308 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.914 4.113 5.652 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.488 2.460 5.736 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.955 3.728 7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.922 2.826 8.217 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.973 5.544 7.568 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.823 3.465 9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.722 4.597 11.095 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.850 6.991 9.311 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.611 6.584 10.852 1.00 0.00 H new ATOM 466 N SER A 28 2.053 1.860 7.242 1.00 0.00 N ATOM 467 CA SER A 28 3.416 1.918 7.756 1.00 0.00 C ATOM 468 C SER A 28 4.419 1.499 6.685 1.00 0.00 C ATOM 469 O SER A 28 5.325 2.256 6.337 1.00 0.00 O ATOM 470 CB SER A 28 3.559 1.018 8.985 1.00 0.00 C ATOM 471 OG SER A 28 3.114 1.679 10.156 1.00 0.00 O ATOM 0 H SER A 28 1.401 1.346 7.834 1.00 0.00 H new ATOM 0 HA SER A 28 3.626 2.948 8.043 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.984 0.104 8.839 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.602 0.723 9.104 1.00 0.00 H new ATOM 0 HG SER A 28 3.214 1.082 10.927 1.00 0.00 H new ATOM 477 N TYR A 29 4.248 0.288 6.166 1.00 0.00 N ATOM 478 CA TYR A 29 5.139 -0.234 5.136 1.00 0.00 C ATOM 479 C TYR A 29 5.609 0.880 4.207 1.00 0.00 C ATOM 480 O TYR A 29 6.797 0.988 3.899 1.00 0.00 O ATOM 481 CB TYR A 29 4.433 -1.324 4.328 1.00 0.00 C ATOM 482 CG TYR A 29 5.298 -1.931 3.246 1.00 0.00 C ATOM 483 CD1 TYR A 29 6.229 -2.918 3.546 1.00 0.00 C ATOM 484 CD2 TYR A 29 5.184 -1.519 1.924 1.00 0.00 C ATOM 485 CE1 TYR A 29 7.022 -3.475 2.561 1.00 0.00 C ATOM 486 CE2 TYR A 29 5.971 -2.071 0.933 1.00 0.00 C ATOM 487 CZ TYR A 29 6.889 -3.049 1.256 1.00 0.00 C ATOM 488 OH TYR A 29 7.676 -3.602 0.272 1.00 0.00 O ATOM 0 H TYR A 29 3.501 -0.350 6.441 1.00 0.00 H new ATOM 0 HA TYR A 29 6.012 -0.663 5.628 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.106 -2.113 5.006 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.537 -0.904 3.872 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.335 -3.256 4.566 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.467 -0.753 1.667 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.742 -4.240 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.869 -1.739 -0.090 1.00 0.00 H new ATOM 0 HH TYR A 29 8.235 -4.308 0.658 1.00 0.00 H new ATOM 498 N PHE A 30 4.669 1.708 3.762 1.00 0.00 N ATOM 499 CA PHE A 30 4.986 2.815 2.867 1.00 0.00 C ATOM 500 C PHE A 30 5.373 4.061 3.659 1.00 0.00 C ATOM 501 O PHE A 30 6.124 4.908 3.176 1.00 0.00 O ATOM 502 CB PHE A 30 3.792 3.123 1.961 1.00 0.00 C ATOM 503 CG PHE A 30 3.770 2.306 0.701 1.00 0.00 C ATOM 504 CD1 PHE A 30 4.698 2.530 -0.303 1.00 0.00 C ATOM 505 CD2 PHE A 30 2.819 1.314 0.520 1.00 0.00 C ATOM 506 CE1 PHE A 30 4.680 1.780 -1.463 1.00 0.00 C ATOM 507 CE2 PHE A 30 2.797 0.560 -0.638 1.00 0.00 C ATOM 508 CZ PHE A 30 3.728 0.794 -1.631 1.00 0.00 C ATOM 0 H PHE A 30 3.682 1.633 4.007 1.00 0.00 H new ATOM 0 HA PHE A 30 5.835 2.520 2.250 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.870 2.946 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.808 4.181 1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.445 3.300 -0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.087 1.128 1.292 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.410 1.965 -2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.052 -0.212 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.711 0.207 -2.537 1.00 0.00 H new ATOM 518 N SER A 31 4.853 4.165 4.878 1.00 0.00 N ATOM 519 CA SER A 31 5.140 5.308 5.736 1.00 0.00 C ATOM 520 C SER A 31 6.645 5.518 5.878 1.00 0.00 C ATOM 521 O SER A 31 7.138 6.640 5.770 1.00 0.00 O ATOM 522 CB SER A 31 4.510 5.109 7.116 1.00 0.00 C ATOM 523 OG SER A 31 4.610 6.287 7.897 1.00 0.00 O ATOM 0 H SER A 31 4.231 3.471 5.293 1.00 0.00 H new ATOM 0 HA SER A 31 4.709 6.195 5.272 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.462 4.831 7.004 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.005 4.285 7.630 1.00 0.00 H new ATOM 0 HG SER A 31 4.199 6.134 8.773 1.00 0.00 H new ATOM 529 N GLN A 32 7.367 4.428 6.119 1.00 0.00 N ATOM 530 CA GLN A 32 8.815 4.492 6.276 1.00 0.00 C ATOM 531 C GLN A 32 9.449 5.306 5.153 1.00 0.00 C ATOM 532 O GLN A 32 10.453 5.990 5.359 1.00 0.00 O ATOM 533 CB GLN A 32 9.410 3.083 6.298 1.00 0.00 C ATOM 534 CG GLN A 32 8.767 2.136 5.297 1.00 0.00 C ATOM 535 CD GLN A 32 9.711 1.039 4.843 1.00 0.00 C ATOM 536 OE1 GLN A 32 10.890 1.286 4.587 1.00 0.00 O ATOM 537 NE2 GLN A 32 9.196 -0.180 4.740 1.00 0.00 N ATOM 0 H GLN A 32 6.973 3.491 6.210 1.00 0.00 H new ATOM 0 HA GLN A 32 9.030 4.985 7.224 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.479 3.145 6.092 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.302 2.668 7.300 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.881 1.686 5.745 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.431 2.704 4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.213 -0.339 4.962 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.783 -0.958 4.438 1.00 0.00 H new ATOM 546 N TYR A 33 8.858 5.229 3.967 1.00 0.00 N ATOM 547 CA TYR A 33 9.367 5.956 2.810 1.00 0.00 C ATOM 548 C TYR A 33 8.834 7.385 2.788 1.00 0.00 C ATOM 549 O TYR A 33 9.597 8.344 2.674 1.00 0.00 O ATOM 550 CB TYR A 33 8.981 5.236 1.517 1.00 0.00 C ATOM 551 CG TYR A 33 9.577 3.851 1.394 1.00 0.00 C ATOM 552 CD1 TYR A 33 8.942 2.749 1.953 1.00 0.00 C ATOM 553 CD2 TYR A 33 10.774 3.646 0.721 1.00 0.00 C ATOM 554 CE1 TYR A 33 9.482 1.482 1.844 1.00 0.00 C ATOM 555 CE2 TYR A 33 11.321 2.383 0.606 1.00 0.00 C ATOM 556 CZ TYR A 33 10.672 1.304 1.169 1.00 0.00 C ATOM 557 OH TYR A 33 11.215 0.045 1.057 1.00 0.00 O ATOM 0 H TYR A 33 8.025 4.670 3.781 1.00 0.00 H new ATOM 0 HA TYR A 33 10.454 5.993 2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.895 5.161 1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.302 5.837 0.666 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.010 2.885 2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.286 4.488 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.976 0.636 2.285 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.252 2.241 0.078 1.00 0.00 H new ATOM 0 HH TYR A 33 10.497 -0.622 1.052 1.00 0.00 H new ATOM 567 N GLY A 34 7.516 7.520 2.898 1.00 0.00 N ATOM 568 CA GLY A 34 6.901 8.835 2.889 1.00 0.00 C ATOM 569 C GLY A 34 5.681 8.910 3.786 1.00 0.00 C ATOM 570 O GLY A 34 4.962 7.926 3.949 1.00 0.00 O ATOM 0 H GLY A 34 6.863 6.742 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.632 9.577 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.615 9.092 1.869 1.00 0.00 H new ATOM 574 N GLU A 35 5.449 10.082 4.369 1.00 0.00 N ATOM 575 CA GLU A 35 4.309 10.281 5.257 1.00 0.00 C ATOM 576 C GLU A 35 3.009 9.874 4.570 1.00 0.00 C ATOM 577 O GLU A 35 2.450 10.630 3.775 1.00 0.00 O ATOM 578 CB GLU A 35 4.229 11.743 5.701 1.00 0.00 C ATOM 579 CG GLU A 35 2.880 12.128 6.284 1.00 0.00 C ATOM 580 CD GLU A 35 2.988 13.220 7.331 1.00 0.00 C ATOM 581 OE1 GLU A 35 3.888 14.076 7.206 1.00 0.00 O ATOM 582 OE2 GLU A 35 2.170 13.218 8.276 1.00 0.00 O ATOM 0 H GLU A 35 6.035 10.907 4.243 1.00 0.00 H new ATOM 0 HA GLU A 35 4.449 9.650 6.135 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.004 11.931 6.444 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.443 12.386 4.847 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.223 12.463 5.481 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.416 11.248 6.729 1.00 0.00 H new ATOM 589 N VAL A 36 2.531 8.673 4.883 1.00 0.00 N ATOM 590 CA VAL A 36 1.297 8.165 4.297 1.00 0.00 C ATOM 591 C VAL A 36 0.107 9.040 4.678 1.00 0.00 C ATOM 592 O VAL A 36 -0.129 9.306 5.857 1.00 0.00 O ATOM 593 CB VAL A 36 1.019 6.717 4.742 1.00 0.00 C ATOM 594 CG1 VAL A 36 -0.322 6.241 4.205 1.00 0.00 C ATOM 595 CG2 VAL A 36 2.142 5.796 4.290 1.00 0.00 C ATOM 0 H VAL A 36 2.980 8.034 5.539 1.00 0.00 H new ATOM 0 HA VAL A 36 1.428 8.186 3.215 1.00 0.00 H new ATOM 0 HB VAL A 36 0.976 6.692 5.831 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.501 5.216 4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.115 6.885 4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.312 6.280 3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.929 4.777 4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.220 5.823 3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.083 6.127 4.730 1.00 0.00 H new ATOM 605 N VAL A 37 -0.640 9.484 3.673 1.00 0.00 N ATOM 606 CA VAL A 37 -1.807 10.327 3.902 1.00 0.00 C ATOM 607 C VAL A 37 -3.096 9.518 3.814 1.00 0.00 C ATOM 608 O VAL A 37 -4.029 9.731 4.588 1.00 0.00 O ATOM 609 CB VAL A 37 -1.870 11.485 2.888 1.00 0.00 C ATOM 610 CG1 VAL A 37 -2.749 12.609 3.415 1.00 0.00 C ATOM 611 CG2 VAL A 37 -0.472 11.994 2.572 1.00 0.00 C ATOM 0 H VAL A 37 -0.458 9.274 2.692 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.708 10.738 4.907 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.313 11.112 1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.782 13.418 2.685 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.758 12.233 3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.338 12.983 4.353 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.536 12.812 1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.001 12.351 3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.123 11.185 2.148 1.00 0.00 H new ATOM 621 N ASP A 38 -3.141 8.588 2.866 1.00 0.00 N ATOM 622 CA ASP A 38 -4.315 7.745 2.677 1.00 0.00 C ATOM 623 C ASP A 38 -3.936 6.428 2.006 1.00 0.00 C ATOM 624 O ASP A 38 -3.227 6.415 1.000 1.00 0.00 O ATOM 625 CB ASP A 38 -5.365 8.476 1.838 1.00 0.00 C ATOM 626 CG ASP A 38 -6.779 8.047 2.178 1.00 0.00 C ATOM 627 OD1 ASP A 38 -7.225 8.322 3.311 1.00 0.00 O ATOM 628 OD2 ASP A 38 -7.438 7.435 1.312 1.00 0.00 O ATOM 0 H ASP A 38 -2.377 8.399 2.217 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.735 7.524 3.658 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.267 9.550 1.994 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.176 8.289 0.781 1.00 0.00 H new ATOM 633 N CYS A 39 -4.413 5.324 2.571 1.00 0.00 N ATOM 634 CA CYS A 39 -4.122 4.002 2.028 1.00 0.00 C ATOM 635 C CYS A 39 -5.402 3.308 1.571 1.00 0.00 C ATOM 636 O CYS A 39 -6.444 3.418 2.217 1.00 0.00 O ATOM 637 CB CYS A 39 -3.409 3.144 3.074 1.00 0.00 C ATOM 638 SG CYS A 39 -4.524 2.235 4.169 1.00 0.00 S ATOM 0 H CYS A 39 -5.002 5.318 3.404 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.469 4.127 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.759 2.433 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.767 3.785 3.678 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.836 1.411 4.902 1.00 0.00 H new ATOM 644 N VAL A 40 -5.316 2.595 0.453 1.00 0.00 N ATOM 645 CA VAL A 40 -6.467 1.884 -0.091 1.00 0.00 C ATOM 646 C VAL A 40 -6.063 0.516 -0.629 1.00 0.00 C ATOM 647 O VAL A 40 -4.987 0.357 -1.204 1.00 0.00 O ATOM 648 CB VAL A 40 -7.141 2.688 -1.218 1.00 0.00 C ATOM 649 CG1 VAL A 40 -8.395 1.977 -1.705 1.00 0.00 C ATOM 650 CG2 VAL A 40 -7.467 4.097 -0.746 1.00 0.00 C ATOM 0 H VAL A 40 -4.461 2.494 -0.094 1.00 0.00 H new ATOM 0 HA VAL A 40 -7.176 1.755 0.727 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.446 2.761 -2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.858 2.560 -2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.130 0.990 -2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.097 1.871 -0.878 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.943 4.651 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -8.144 4.048 0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.548 4.604 -0.451 1.00 0.00 H new ATOM 660 N ILE A 41 -6.934 -0.469 -0.437 1.00 0.00 N ATOM 661 CA ILE A 41 -6.670 -1.824 -0.905 1.00 0.00 C ATOM 662 C ILE A 41 -7.894 -2.418 -1.592 1.00 0.00 C ATOM 663 O ILE A 41 -8.841 -2.848 -0.933 1.00 0.00 O ATOM 664 CB ILE A 41 -6.247 -2.747 0.254 1.00 0.00 C ATOM 665 CG1 ILE A 41 -4.923 -2.272 0.856 1.00 0.00 C ATOM 666 CG2 ILE A 41 -6.131 -4.185 -0.230 1.00 0.00 C ATOM 667 CD1 ILE A 41 -4.310 -3.261 1.823 1.00 0.00 C ATOM 0 H ILE A 41 -7.829 -0.354 0.039 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.852 -1.756 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 41 -7.012 -2.706 1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.215 -2.078 0.050 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -5.086 -1.326 1.371 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.831 -4.825 0.600 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -7.095 -4.518 -0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.384 -4.243 -1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.374 -2.859 2.211 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.999 -3.437 2.649 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.115 -4.201 1.307 1.00 0.00 H new ATOM 679 N MET A 42 -7.868 -2.439 -2.921 1.00 0.00 N ATOM 680 CA MET A 42 -8.976 -2.983 -3.698 1.00 0.00 C ATOM 681 C MET A 42 -9.345 -4.382 -3.213 1.00 0.00 C ATOM 682 O MET A 42 -8.475 -5.174 -2.850 1.00 0.00 O ATOM 683 CB MET A 42 -8.613 -3.025 -5.183 1.00 0.00 C ATOM 684 CG MET A 42 -8.167 -1.682 -5.738 1.00 0.00 C ATOM 685 SD MET A 42 -9.550 -0.668 -6.297 1.00 0.00 S ATOM 686 CE MET A 42 -9.785 0.397 -4.876 1.00 0.00 C ATOM 0 H MET A 42 -7.093 -2.086 -3.482 1.00 0.00 H new ATOM 0 HA MET A 42 -9.838 -2.331 -3.560 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.816 -3.754 -5.333 1.00 0.00 H new ATOM 0 HB3 MET A 42 -9.476 -3.375 -5.750 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.612 -1.142 -4.971 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.482 -1.846 -6.570 1.00 0.00 H new ATOM 0 HE1 MET A 42 -10.850 0.581 -4.731 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.376 -0.085 -3.988 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.273 1.345 -5.043 1.00 0.00 H new ATOM 696 N LYS A 43 -10.640 -4.679 -3.208 1.00 0.00 N ATOM 697 CA LYS A 43 -11.125 -5.982 -2.768 1.00 0.00 C ATOM 698 C LYS A 43 -12.258 -6.471 -3.664 1.00 0.00 C ATOM 699 O LYS A 43 -12.975 -5.672 -4.267 1.00 0.00 O ATOM 700 CB LYS A 43 -11.604 -5.908 -1.317 1.00 0.00 C ATOM 701 CG LYS A 43 -10.497 -6.124 -0.299 1.00 0.00 C ATOM 702 CD LYS A 43 -10.889 -5.599 1.072 1.00 0.00 C ATOM 703 CE LYS A 43 -9.668 -5.199 1.885 1.00 0.00 C ATOM 704 NZ LYS A 43 -8.995 -3.997 1.320 1.00 0.00 N ATOM 0 H LYS A 43 -11.373 -4.035 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.300 -6.691 -2.836 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.061 -4.934 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.381 -6.657 -1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.267 -7.187 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.589 -5.623 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.549 -4.739 0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.450 -6.364 1.609 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.967 -4.998 2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.963 -6.030 1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.989 -4.006 1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.080 -4.007 0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.445 -3.138 1.696 1.00 0.00 H new ATOM 718 N ASP A 44 -12.415 -7.788 -3.746 1.00 0.00 N ATOM 719 CA ASP A 44 -13.463 -8.383 -4.566 1.00 0.00 C ATOM 720 C ASP A 44 -14.834 -7.837 -4.178 1.00 0.00 C ATOM 721 O ASP A 44 -14.976 -7.146 -3.169 1.00 0.00 O ATOM 722 CB ASP A 44 -13.448 -9.906 -4.424 1.00 0.00 C ATOM 723 CG ASP A 44 -14.530 -10.575 -5.249 1.00 0.00 C ATOM 724 OD1 ASP A 44 -14.372 -10.650 -6.486 1.00 0.00 O ATOM 725 OD2 ASP A 44 -15.536 -11.023 -4.659 1.00 0.00 O ATOM 0 H ASP A 44 -11.830 -8.463 -3.254 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.269 -8.120 -5.606 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -12.474 -10.287 -4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -13.579 -10.172 -3.375 1.00 0.00 H new ATOM 730 N LYS A 45 -15.841 -8.151 -4.985 1.00 0.00 N ATOM 731 CA LYS A 45 -17.201 -7.693 -4.727 1.00 0.00 C ATOM 732 C LYS A 45 -17.900 -8.602 -3.721 1.00 0.00 C ATOM 733 O LYS A 45 -18.399 -8.142 -2.694 1.00 0.00 O ATOM 734 CB LYS A 45 -18.002 -7.647 -6.031 1.00 0.00 C ATOM 735 CG LYS A 45 -19.482 -7.373 -5.826 1.00 0.00 C ATOM 736 CD LYS A 45 -20.283 -7.676 -7.081 1.00 0.00 C ATOM 737 CE LYS A 45 -20.650 -9.149 -7.166 1.00 0.00 C ATOM 738 NZ LYS A 45 -21.277 -9.490 -8.473 1.00 0.00 N ATOM 0 H LYS A 45 -15.741 -8.722 -5.825 1.00 0.00 H new ATOM 0 HA LYS A 45 -17.145 -6.689 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -17.584 -6.875 -6.677 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.886 -8.597 -6.553 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -19.854 -7.979 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -19.625 -6.329 -5.545 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -21.191 -7.073 -7.089 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -19.704 -7.393 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -19.755 -9.755 -7.023 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -21.337 -9.399 -6.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -21.512 -10.503 -8.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -22.145 -8.930 -8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -20.612 -9.275 -9.243 1.00 0.00 H new ATOM 752 N THR A 46 -17.930 -9.897 -4.022 1.00 0.00 N ATOM 753 CA THR A 46 -18.567 -10.871 -3.144 1.00 0.00 C ATOM 754 C THR A 46 -17.623 -11.305 -2.029 1.00 0.00 C ATOM 755 O THR A 46 -17.913 -11.118 -0.847 1.00 0.00 O ATOM 756 CB THR A 46 -19.028 -12.115 -3.926 1.00 0.00 C ATOM 757 OG1 THR A 46 -19.791 -11.720 -5.071 1.00 0.00 O ATOM 758 CG2 THR A 46 -19.864 -13.030 -3.043 1.00 0.00 C ATOM 0 H THR A 46 -17.521 -10.295 -4.867 1.00 0.00 H new ATOM 0 HA THR A 46 -19.438 -10.382 -2.708 1.00 0.00 H new ATOM 0 HB THR A 46 -18.142 -12.661 -4.252 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.079 -12.517 -5.563 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.178 -13.902 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.270 -13.353 -2.188 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.744 -12.491 -2.691 1.00 0.00 H new ATOM 766 N THR A 47 -16.491 -11.887 -2.412 1.00 0.00 N ATOM 767 CA THR A 47 -15.504 -12.349 -1.444 1.00 0.00 C ATOM 768 C THR A 47 -14.961 -11.190 -0.616 1.00 0.00 C ATOM 769 O THR A 47 -14.675 -11.344 0.571 1.00 0.00 O ATOM 770 CB THR A 47 -14.329 -13.064 -2.137 1.00 0.00 C ATOM 771 OG1 THR A 47 -14.824 -13.986 -3.115 1.00 0.00 O ATOM 772 CG2 THR A 47 -13.471 -13.805 -1.123 1.00 0.00 C ATOM 0 H THR A 47 -16.235 -12.050 -3.386 1.00 0.00 H new ATOM 0 HA THR A 47 -16.013 -13.055 -0.787 1.00 0.00 H new ATOM 0 HB THR A 47 -13.713 -12.310 -2.628 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.071 -14.435 -3.552 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.648 -14.302 -1.637 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.071 -13.096 -0.398 1.00 0.00 H new ATOM 0 HG23 THR A 47 -14.078 -14.549 -0.607 1.00 0.00 H new ATOM 780 N ASN A 48 -14.824 -10.030 -1.249 1.00 0.00 N ATOM 781 CA ASN A 48 -14.315 -8.844 -0.569 1.00 0.00 C ATOM 782 C ASN A 48 -12.928 -9.102 0.012 1.00 0.00 C ATOM 783 O ASN A 48 -12.634 -8.706 1.139 1.00 0.00 O ATOM 784 CB ASN A 48 -15.275 -8.417 0.543 1.00 0.00 C ATOM 785 CG ASN A 48 -16.588 -7.886 0.001 1.00 0.00 C ATOM 786 OD1 ASN A 48 -16.619 -7.199 -1.020 1.00 0.00 O ATOM 787 ND2 ASN A 48 -17.681 -8.203 0.686 1.00 0.00 N ATOM 0 H ASN A 48 -15.058 -9.885 -2.231 1.00 0.00 H new ATOM 0 HA ASN A 48 -14.238 -8.041 -1.302 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -15.472 -9.267 1.196 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.800 -7.649 1.154 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -18.594 -7.874 0.371 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -17.608 -8.775 1.527 1.00 0.00 H new ATOM 794 N GLN A 49 -12.082 -9.770 -0.766 1.00 0.00 N ATOM 795 CA GLN A 49 -10.726 -10.081 -0.328 1.00 0.00 C ATOM 796 C GLN A 49 -9.699 -9.303 -1.144 1.00 0.00 C ATOM 797 O GLN A 49 -9.863 -9.113 -2.349 1.00 0.00 O ATOM 798 CB GLN A 49 -10.460 -11.582 -0.450 1.00 0.00 C ATOM 799 CG GLN A 49 -11.054 -12.399 0.686 1.00 0.00 C ATOM 800 CD GLN A 49 -10.813 -11.771 2.045 1.00 0.00 C ATOM 801 OE1 GLN A 49 -11.756 -11.420 2.756 1.00 0.00 O ATOM 802 NE2 GLN A 49 -9.546 -11.626 2.414 1.00 0.00 N ATOM 0 H GLN A 49 -12.311 -10.106 -1.701 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.632 -9.786 0.717 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.868 -11.939 -1.395 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.384 -11.750 -0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.127 -12.510 0.526 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.624 -13.401 0.671 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.796 -11.931 1.793 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.323 -11.210 3.318 1.00 0.00 H new ATOM 811 N SER A 50 -8.639 -8.855 -0.479 1.00 0.00 N ATOM 812 CA SER A 50 -7.586 -8.093 -1.141 1.00 0.00 C ATOM 813 C SER A 50 -7.147 -8.782 -2.430 1.00 0.00 C ATOM 814 O SER A 50 -6.326 -9.699 -2.408 1.00 0.00 O ATOM 815 CB SER A 50 -6.387 -7.922 -0.207 1.00 0.00 C ATOM 816 OG SER A 50 -6.808 -7.707 1.129 1.00 0.00 O ATOM 0 H SER A 50 -8.486 -9.006 0.518 1.00 0.00 H new ATOM 0 HA SER A 50 -7.985 -7.110 -1.392 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.756 -8.809 -0.254 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.780 -7.080 -0.540 1.00 0.00 H new ATOM 0 HG SER A 50 -6.035 -7.466 1.681 1.00 0.00 H new ATOM 822 N ARG A 51 -7.700 -8.332 -3.552 1.00 0.00 N ATOM 823 CA ARG A 51 -7.367 -8.905 -4.850 1.00 0.00 C ATOM 824 C ARG A 51 -5.856 -9.032 -5.017 1.00 0.00 C ATOM 825 O ARG A 51 -5.333 -10.127 -5.218 1.00 0.00 O ATOM 826 CB ARG A 51 -7.945 -8.043 -5.975 1.00 0.00 C ATOM 827 CG ARG A 51 -9.462 -7.957 -5.958 1.00 0.00 C ATOM 828 CD ARG A 51 -10.026 -7.780 -7.359 1.00 0.00 C ATOM 829 NE ARG A 51 -9.736 -8.928 -8.214 1.00 0.00 N ATOM 830 CZ ARG A 51 -9.978 -8.952 -9.520 1.00 0.00 C ATOM 831 NH1 ARG A 51 -10.510 -7.895 -10.118 1.00 0.00 N ATOM 832 NH2 ARG A 51 -9.686 -10.033 -10.231 1.00 0.00 N ATOM 0 H ARG A 51 -8.380 -7.573 -3.588 1.00 0.00 H new ATOM 0 HA ARG A 51 -7.806 -9.901 -4.903 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.532 -7.037 -5.900 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.623 -8.449 -6.934 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.874 -8.862 -5.511 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.773 -7.121 -5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -11.105 -7.635 -7.300 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.607 -6.879 -7.807 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.325 -9.757 -7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -10.734 -7.061 -9.575 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.695 -7.916 -11.121 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -9.275 -10.848 -9.775 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.873 -10.050 -11.234 1.00 0.00 H new ATOM 846 N GLY A 52 -5.159 -7.902 -4.933 1.00 0.00 N ATOM 847 CA GLY A 52 -3.715 -7.909 -5.078 1.00 0.00 C ATOM 848 C GLY A 52 -3.175 -6.577 -5.558 1.00 0.00 C ATOM 849 O GLY A 52 -2.191 -6.527 -6.297 1.00 0.00 O ATOM 0 H GLY A 52 -5.569 -6.983 -4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.258 -8.159 -4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.427 -8.689 -5.782 1.00 0.00 H new ATOM 853 N PHE A 53 -3.819 -5.493 -5.139 1.00 0.00 N ATOM 854 CA PHE A 53 -3.399 -4.153 -5.532 1.00 0.00 C ATOM 855 C PHE A 53 -4.187 -3.090 -4.772 1.00 0.00 C ATOM 856 O PHE A 53 -5.278 -3.353 -4.269 1.00 0.00 O ATOM 857 CB PHE A 53 -3.583 -3.960 -7.039 1.00 0.00 C ATOM 858 CG PHE A 53 -4.966 -4.291 -7.521 1.00 0.00 C ATOM 859 CD1 PHE A 53 -5.339 -5.606 -7.749 1.00 0.00 C ATOM 860 CD2 PHE A 53 -5.895 -3.287 -7.745 1.00 0.00 C ATOM 861 CE1 PHE A 53 -6.611 -5.913 -8.194 1.00 0.00 C ATOM 862 CE2 PHE A 53 -7.169 -3.588 -8.189 1.00 0.00 C ATOM 863 CZ PHE A 53 -7.527 -4.903 -8.413 1.00 0.00 C ATOM 0 H PHE A 53 -4.634 -5.516 -4.527 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.343 -4.043 -5.284 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.356 -2.925 -7.295 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.863 -4.585 -7.568 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.628 -6.400 -7.577 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.620 -2.257 -7.571 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.888 -6.942 -8.370 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.883 -2.796 -8.360 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.522 -5.141 -8.759 1.00 0.00 H new ATOM 873 N GLY A 54 -3.623 -1.889 -4.692 1.00 0.00 N ATOM 874 CA GLY A 54 -4.286 -0.804 -3.991 1.00 0.00 C ATOM 875 C GLY A 54 -3.713 0.553 -4.349 1.00 0.00 C ATOM 876 O GLY A 54 -3.266 0.769 -5.476 1.00 0.00 O ATOM 0 H GLY A 54 -2.720 -1.648 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.350 -0.819 -4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.196 -0.961 -2.916 1.00 0.00 H new ATOM 880 N PHE A 55 -3.727 1.471 -3.389 1.00 0.00 N ATOM 881 CA PHE A 55 -3.207 2.816 -3.609 1.00 0.00 C ATOM 882 C PHE A 55 -2.625 3.392 -2.322 1.00 0.00 C ATOM 883 O PHE A 55 -3.021 3.008 -1.222 1.00 0.00 O ATOM 884 CB PHE A 55 -4.313 3.733 -4.137 1.00 0.00 C ATOM 885 CG PHE A 55 -4.872 3.297 -5.461 1.00 0.00 C ATOM 886 CD1 PHE A 55 -5.791 2.264 -5.534 1.00 0.00 C ATOM 887 CD2 PHE A 55 -4.477 3.922 -6.634 1.00 0.00 C ATOM 888 CE1 PHE A 55 -6.306 1.860 -6.752 1.00 0.00 C ATOM 889 CE2 PHE A 55 -4.989 3.523 -7.854 1.00 0.00 C ATOM 890 CZ PHE A 55 -5.906 2.492 -7.913 1.00 0.00 C ATOM 0 H PHE A 55 -4.093 1.309 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.411 2.754 -4.351 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -5.121 3.773 -3.406 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.920 4.745 -4.233 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.109 1.768 -4.629 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.761 4.730 -6.594 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.020 1.051 -6.795 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.672 4.017 -8.761 1.00 0.00 H new ATOM 0 HZ PHE A 55 -6.310 2.181 -8.865 1.00 0.00 H new ATOM 900 N VAL A 56 -1.680 4.316 -2.468 1.00 0.00 N ATOM 901 CA VAL A 56 -1.043 4.946 -1.318 1.00 0.00 C ATOM 902 C VAL A 56 -0.733 6.412 -1.597 1.00 0.00 C ATOM 903 O VAL A 56 0.017 6.736 -2.519 1.00 0.00 O ATOM 904 CB VAL A 56 0.261 4.221 -0.933 1.00 0.00 C ATOM 905 CG1 VAL A 56 0.895 4.876 0.285 1.00 0.00 C ATOM 906 CG2 VAL A 56 -0.006 2.746 -0.677 1.00 0.00 C ATOM 0 H VAL A 56 -1.339 4.645 -3.371 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.747 4.878 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 56 0.961 4.301 -1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.815 4.351 0.543 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.123 5.918 0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.202 4.829 1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.926 2.249 -0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.723 2.642 0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.413 2.288 -1.579 1.00 0.00 H new ATOM 916 N LYS A 57 -1.314 7.297 -0.795 1.00 0.00 N ATOM 917 CA LYS A 57 -1.100 8.731 -0.952 1.00 0.00 C ATOM 918 C LYS A 57 0.059 9.207 -0.082 1.00 0.00 C ATOM 919 O LYS A 57 0.267 8.703 1.022 1.00 0.00 O ATOM 920 CB LYS A 57 -2.372 9.501 -0.591 1.00 0.00 C ATOM 921 CG LYS A 57 -2.535 10.801 -1.359 1.00 0.00 C ATOM 922 CD LYS A 57 -3.517 11.735 -0.672 1.00 0.00 C ATOM 923 CE LYS A 57 -3.236 13.190 -1.016 1.00 0.00 C ATOM 924 NZ LYS A 57 -1.872 13.607 -0.588 1.00 0.00 N ATOM 0 H LYS A 57 -1.938 7.046 -0.028 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.851 8.923 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.237 8.866 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.364 9.718 0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.567 11.294 -1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.882 10.586 -2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.534 11.479 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.457 11.597 0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.340 13.336 -2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.978 13.827 -0.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.944 14.414 0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.402 12.814 -0.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.316 13.884 -1.422 1.00 0.00 H new ATOM 938 N PHE A 58 0.811 10.180 -0.586 1.00 0.00 N ATOM 939 CA PHE A 58 1.949 10.724 0.146 1.00 0.00 C ATOM 940 C PHE A 58 1.823 12.237 0.301 1.00 0.00 C ATOM 941 O PHE A 58 1.598 12.956 -0.672 1.00 0.00 O ATOM 942 CB PHE A 58 3.255 10.380 -0.572 1.00 0.00 C ATOM 943 CG PHE A 58 3.723 8.975 -0.325 1.00 0.00 C ATOM 944 CD1 PHE A 58 4.434 8.658 0.821 1.00 0.00 C ATOM 945 CD2 PHE A 58 3.452 7.970 -1.240 1.00 0.00 C ATOM 946 CE1 PHE A 58 4.866 7.365 1.050 1.00 0.00 C ATOM 947 CE2 PHE A 58 3.881 6.675 -1.016 1.00 0.00 C ATOM 948 CZ PHE A 58 4.589 6.372 0.131 1.00 0.00 C ATOM 0 H PHE A 58 0.653 10.608 -1.498 1.00 0.00 H new ATOM 0 HA PHE A 58 1.959 10.275 1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.120 10.526 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.031 11.075 -0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.653 9.430 1.544 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.899 8.201 -2.139 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.420 7.131 1.947 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.663 5.901 -1.737 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.925 5.361 0.309 1.00 0.00 H new ATOM 958 N LYS A 59 1.969 12.713 1.533 1.00 0.00 N ATOM 959 CA LYS A 59 1.873 14.140 1.818 1.00 0.00 C ATOM 960 C LYS A 59 2.616 14.957 0.766 1.00 0.00 C ATOM 961 O LYS A 59 2.209 16.068 0.427 1.00 0.00 O ATOM 962 CB LYS A 59 2.438 14.443 3.208 1.00 0.00 C ATOM 963 CG LYS A 59 1.987 15.779 3.770 1.00 0.00 C ATOM 964 CD LYS A 59 2.078 15.805 5.287 1.00 0.00 C ATOM 965 CE LYS A 59 2.040 17.228 5.823 1.00 0.00 C ATOM 966 NZ LYS A 59 1.720 17.264 7.277 1.00 0.00 N ATOM 0 H LYS A 59 2.154 12.131 2.350 1.00 0.00 H new ATOM 0 HA LYS A 59 0.820 14.420 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.138 13.650 3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.527 14.428 3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.603 16.576 3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.960 15.976 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.253 15.233 5.712 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.000 15.319 5.606 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.004 17.707 5.651 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.296 17.804 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.703 18.251 7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.789 16.830 7.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.444 16.736 7.805 1.00 0.00 H new ATOM 980 N ASP A 60 3.707 14.398 0.253 1.00 0.00 N ATOM 981 CA ASP A 60 4.506 15.074 -0.763 1.00 0.00 C ATOM 982 C ASP A 60 4.580 14.241 -2.039 1.00 0.00 C ATOM 983 O ASP A 60 4.715 13.018 -2.004 1.00 0.00 O ATOM 984 CB ASP A 60 5.915 15.347 -0.236 1.00 0.00 C ATOM 985 CG ASP A 60 6.530 16.592 -0.844 1.00 0.00 C ATOM 986 OD1 ASP A 60 5.901 17.667 -0.759 1.00 0.00 O ATOM 987 OD2 ASP A 60 7.641 16.491 -1.405 1.00 0.00 O ATOM 0 H ASP A 60 4.058 13.479 0.524 1.00 0.00 H new ATOM 0 HA ASP A 60 4.024 16.023 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.880 15.455 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.552 14.489 -0.450 1.00 0.00 H new ATOM 992 N PRO A 61 4.487 14.918 -3.194 1.00 0.00 N ATOM 993 CA PRO A 61 4.540 14.260 -4.503 1.00 0.00 C ATOM 994 C PRO A 61 5.927 13.713 -4.821 1.00 0.00 C ATOM 995 O PRO A 61 6.122 13.039 -5.831 1.00 0.00 O ATOM 996 CB PRO A 61 4.171 15.381 -5.478 1.00 0.00 C ATOM 997 CG PRO A 61 4.552 16.637 -4.773 1.00 0.00 C ATOM 998 CD PRO A 61 4.324 16.376 -3.310 1.00 0.00 C ATOM 0 HA PRO A 61 3.876 13.397 -4.553 1.00 0.00 H new ATOM 0 HB2 PRO A 61 4.708 15.278 -6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.107 15.366 -5.714 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.594 16.892 -4.966 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.949 17.477 -5.118 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.043 16.911 -2.690 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.331 16.696 -2.995 1.00 0.00 H new ATOM 1006 N ASN A 62 6.889 14.008 -3.952 1.00 0.00 N ATOM 1007 CA ASN A 62 8.259 13.545 -4.141 1.00 0.00 C ATOM 1008 C ASN A 62 8.454 12.160 -3.531 1.00 0.00 C ATOM 1009 O ASN A 62 9.281 11.376 -3.998 1.00 0.00 O ATOM 1010 CB ASN A 62 9.244 14.534 -3.514 1.00 0.00 C ATOM 1011 CG ASN A 62 9.091 15.935 -4.074 1.00 0.00 C ATOM 1012 OD1 ASN A 62 9.048 16.042 -5.397 1.00 0.00 O flip ATOM 1013 ND2 ASN A 62 9.013 16.909 -3.325 1.00 0.00 N flip ATOM 0 H ASN A 62 6.745 14.566 -3.110 1.00 0.00 H new ATOM 0 HA ASN A 62 8.450 13.481 -5.212 1.00 0.00 H new ATOM 0 HB2 ASN A 62 9.093 14.558 -2.435 1.00 0.00 H new ATOM 0 HB3 ASN A 62 10.263 14.186 -3.685 1.00 0.00 H new ATOM 0 HD21 ASN A 62 9.051 16.779 -2.314 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.911 17.846 -3.715 1.00 0.00 H new ATOM 1020 N CYS A 63 7.687 11.866 -2.487 1.00 0.00 N ATOM 1021 CA CYS A 63 7.776 10.576 -1.813 1.00 0.00 C ATOM 1022 C CYS A 63 7.600 9.431 -2.805 1.00 0.00 C ATOM 1023 O CYS A 63 8.268 8.401 -2.706 1.00 0.00 O ATOM 1024 CB CYS A 63 6.719 10.479 -0.711 1.00 0.00 C ATOM 1025 SG CYS A 63 6.877 11.738 0.576 1.00 0.00 S ATOM 0 H CYS A 63 6.997 12.503 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 63 8.766 10.495 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.730 10.559 -1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.780 9.493 -0.250 1.00 0.00 H new ATOM 0 HG CYS A 63 5.826 11.711 1.341 1.00 0.00 H new ATOM 1031 N VAL A 64 6.695 9.617 -3.761 1.00 0.00 N ATOM 1032 CA VAL A 64 6.431 8.599 -4.772 1.00 0.00 C ATOM 1033 C VAL A 64 7.725 8.117 -5.417 1.00 0.00 C ATOM 1034 O VAL A 64 8.016 6.921 -5.431 1.00 0.00 O ATOM 1035 CB VAL A 64 5.489 9.130 -5.869 1.00 0.00 C ATOM 1036 CG1 VAL A 64 5.225 8.054 -6.911 1.00 0.00 C ATOM 1037 CG2 VAL A 64 4.187 9.625 -5.259 1.00 0.00 C ATOM 0 H VAL A 64 6.133 10.463 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 64 5.950 7.764 -4.263 1.00 0.00 H new ATOM 0 HB VAL A 64 5.973 9.971 -6.365 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.558 8.446 -7.678 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.167 7.752 -7.369 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.761 7.191 -6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.534 9.997 -6.048 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.695 8.805 -4.737 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.398 10.429 -4.554 1.00 0.00 H new ATOM 1047 N GLY A 65 8.500 9.056 -5.952 1.00 0.00 N ATOM 1048 CA GLY A 65 9.754 8.707 -6.592 1.00 0.00 C ATOM 1049 C GLY A 65 10.671 7.917 -5.678 1.00 0.00 C ATOM 1050 O GLY A 65 11.105 6.817 -6.021 1.00 0.00 O ATOM 0 H GLY A 65 8.281 10.052 -5.953 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.550 8.123 -7.490 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.261 9.617 -6.912 1.00 0.00 H new ATOM 1054 N THR A 66 10.970 8.480 -4.512 1.00 0.00 N ATOM 1055 CA THR A 66 11.844 7.824 -3.548 1.00 0.00 C ATOM 1056 C THR A 66 11.580 6.323 -3.500 1.00 0.00 C ATOM 1057 O THR A 66 12.512 5.519 -3.502 1.00 0.00 O ATOM 1058 CB THR A 66 11.662 8.410 -2.135 1.00 0.00 C ATOM 1059 OG1 THR A 66 12.132 9.762 -2.101 1.00 0.00 O ATOM 1060 CG2 THR A 66 12.413 7.581 -1.104 1.00 0.00 C ATOM 0 H THR A 66 10.619 9.390 -4.212 1.00 0.00 H new ATOM 0 HA THR A 66 12.868 8.001 -3.878 1.00 0.00 H new ATOM 0 HB THR A 66 10.600 8.389 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.011 10.128 -1.200 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.269 8.014 -0.114 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.033 6.559 -1.112 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.476 7.574 -1.347 1.00 0.00 H new ATOM 1068 N VAL A 67 10.305 5.951 -3.459 1.00 0.00 N ATOM 1069 CA VAL A 67 9.919 4.546 -3.413 1.00 0.00 C ATOM 1070 C VAL A 67 10.176 3.862 -4.751 1.00 0.00 C ATOM 1071 O VAL A 67 10.735 2.765 -4.802 1.00 0.00 O ATOM 1072 CB VAL A 67 8.432 4.384 -3.044 1.00 0.00 C ATOM 1073 CG1 VAL A 67 8.022 2.921 -3.108 1.00 0.00 C ATOM 1074 CG2 VAL A 67 8.161 4.962 -1.663 1.00 0.00 C ATOM 0 H VAL A 67 9.521 6.604 -3.457 1.00 0.00 H new ATOM 0 HA VAL A 67 10.530 4.075 -2.643 1.00 0.00 H new ATOM 0 HB VAL A 67 7.833 4.936 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 67 6.969 2.826 -2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.178 2.543 -4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.625 2.343 -2.407 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.106 4.839 -1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 67 8.768 4.439 -0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 67 8.414 6.022 -1.656 1.00 0.00 H new ATOM 1084 N LEU A 68 9.766 4.515 -5.832 1.00 0.00 N ATOM 1085 CA LEU A 68 9.953 3.970 -7.172 1.00 0.00 C ATOM 1086 C LEU A 68 11.396 3.524 -7.382 1.00 0.00 C ATOM 1087 O LEU A 68 11.651 2.456 -7.938 1.00 0.00 O ATOM 1088 CB LEU A 68 9.571 5.012 -8.225 1.00 0.00 C ATOM 1089 CG LEU A 68 8.087 5.372 -8.306 1.00 0.00 C ATOM 1090 CD1 LEU A 68 7.880 6.587 -9.197 1.00 0.00 C ATOM 1091 CD2 LEU A 68 7.279 4.189 -8.819 1.00 0.00 C ATOM 0 H LEU A 68 9.302 5.423 -5.807 1.00 0.00 H new ATOM 0 HA LEU A 68 9.304 3.100 -7.278 1.00 0.00 H new ATOM 0 HB2 LEU A 68 10.135 5.923 -8.027 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.889 4.646 -9.201 1.00 0.00 H new ATOM 0 HG LEU A 68 7.737 5.619 -7.303 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.818 6.828 -9.243 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.428 7.436 -8.788 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.246 6.369 -10.200 1.00 0.00 H new ATOM 0 HD21 LEU A 68 6.225 4.463 -8.870 1.00 0.00 H new ATOM 0 HD22 LEU A 68 7.631 3.912 -9.813 1.00 0.00 H new ATOM 0 HD23 LEU A 68 7.402 3.344 -8.142 1.00 0.00 H new ATOM 1103 N ALA A 69 12.337 4.348 -6.932 1.00 0.00 N ATOM 1104 CA ALA A 69 13.754 4.036 -7.067 1.00 0.00 C ATOM 1105 C ALA A 69 14.135 2.832 -6.212 1.00 0.00 C ATOM 1106 O ALA A 69 15.082 2.111 -6.525 1.00 0.00 O ATOM 1107 CB ALA A 69 14.599 5.243 -6.689 1.00 0.00 C ATOM 0 H ALA A 69 12.143 5.237 -6.471 1.00 0.00 H new ATOM 0 HA ALA A 69 13.947 3.784 -8.110 1.00 0.00 H new ATOM 0 HB1 ALA A 69 15.655 4.995 -6.795 1.00 0.00 H new ATOM 0 HB2 ALA A 69 14.355 6.078 -7.346 1.00 0.00 H new ATOM 0 HB3 ALA A 69 14.393 5.522 -5.656 1.00 0.00 H new ATOM 1113 N SER A 70 13.392 2.622 -5.130 1.00 0.00 N ATOM 1114 CA SER A 70 13.655 1.508 -4.226 1.00 0.00 C ATOM 1115 C SER A 70 13.206 0.188 -4.846 1.00 0.00 C ATOM 1116 O SER A 70 13.688 -0.881 -4.472 1.00 0.00 O ATOM 1117 CB SER A 70 12.940 1.727 -2.891 1.00 0.00 C ATOM 1118 OG SER A 70 13.377 0.792 -1.920 1.00 0.00 O ATOM 0 H SER A 70 12.603 3.209 -4.858 1.00 0.00 H new ATOM 0 HA SER A 70 14.730 1.460 -4.051 1.00 0.00 H new ATOM 0 HB2 SER A 70 13.128 2.740 -2.536 1.00 0.00 H new ATOM 0 HB3 SER A 70 11.863 1.634 -3.032 1.00 0.00 H new ATOM 0 HG SER A 70 12.713 0.731 -1.202 1.00 0.00 H new ATOM 1124 N ARG A 71 12.281 0.272 -5.796 1.00 0.00 N ATOM 1125 CA ARG A 71 11.766 -0.914 -6.468 1.00 0.00 C ATOM 1126 C ARG A 71 12.899 -1.868 -6.833 1.00 0.00 C ATOM 1127 O ARG A 71 14.039 -1.460 -7.055 1.00 0.00 O ATOM 1128 CB ARG A 71 10.993 -0.518 -7.728 1.00 0.00 C ATOM 1129 CG ARG A 71 9.581 -0.031 -7.448 1.00 0.00 C ATOM 1130 CD ARG A 71 8.863 0.362 -8.730 1.00 0.00 C ATOM 1131 NE ARG A 71 9.093 -0.601 -9.803 1.00 0.00 N ATOM 1132 CZ ARG A 71 10.125 -0.538 -10.638 1.00 0.00 C ATOM 1133 NH1 ARG A 71 11.016 0.436 -10.523 1.00 0.00 N ATOM 1134 NH2 ARG A 71 10.266 -1.452 -11.590 1.00 0.00 N ATOM 0 H ARG A 71 11.873 1.150 -6.118 1.00 0.00 H new ATOM 0 HA ARG A 71 11.091 -1.425 -5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.542 0.266 -8.249 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.946 -1.375 -8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.019 -0.815 -6.940 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.617 0.824 -6.773 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.793 0.441 -8.537 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.203 1.348 -9.048 1.00 0.00 H new ATOM 0 HE ARG A 71 8.425 -1.364 -9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.911 1.140 -9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.807 0.482 -11.165 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.582 -2.203 -11.681 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.058 -1.403 -12.231 1.00 0.00 H new ATOM 1148 N PRO A 72 12.581 -3.170 -6.895 1.00 0.00 N ATOM 1149 CA PRO A 72 11.227 -3.667 -6.632 1.00 0.00 C ATOM 1150 C PRO A 72 10.839 -3.542 -5.163 1.00 0.00 C ATOM 1151 O PRO A 72 11.605 -3.024 -4.350 1.00 0.00 O ATOM 1152 CB PRO A 72 11.305 -5.140 -7.042 1.00 0.00 C ATOM 1153 CG PRO A 72 12.742 -5.500 -6.891 1.00 0.00 C ATOM 1154 CD PRO A 72 13.518 -4.256 -7.227 1.00 0.00 C ATOM 0 HA PRO A 72 10.471 -3.099 -7.174 1.00 0.00 H new ATOM 0 HB2 PRO A 72 10.673 -5.761 -6.408 1.00 0.00 H new ATOM 0 HB3 PRO A 72 10.967 -5.284 -8.068 1.00 0.00 H new ATOM 0 HG2 PRO A 72 12.957 -5.831 -5.875 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.011 -6.320 -7.557 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.437 -4.186 -6.645 1.00 0.00 H new ATOM 0 HD3 PRO A 72 13.804 -4.233 -8.278 1.00 0.00 H new ATOM 1162 N HIS A 73 9.645 -4.021 -4.828 1.00 0.00 N ATOM 1163 CA HIS A 73 9.156 -3.964 -3.455 1.00 0.00 C ATOM 1164 C HIS A 73 8.534 -5.295 -3.044 1.00 0.00 C ATOM 1165 O HIS A 73 8.202 -6.126 -3.890 1.00 0.00 O ATOM 1166 CB HIS A 73 8.130 -2.840 -3.303 1.00 0.00 C ATOM 1167 CG HIS A 73 8.745 -1.495 -3.070 1.00 0.00 C ATOM 1168 ND1 HIS A 73 8.846 -0.920 -1.821 1.00 0.00 N ATOM 1169 CD2 HIS A 73 9.295 -0.611 -3.935 1.00 0.00 C ATOM 1170 CE1 HIS A 73 9.430 0.260 -1.928 1.00 0.00 C ATOM 1171 NE2 HIS A 73 9.713 0.472 -3.200 1.00 0.00 N ATOM 0 H HIS A 73 8.999 -4.453 -5.488 1.00 0.00 H new ATOM 0 HA HIS A 73 10.005 -3.762 -2.801 1.00 0.00 H new ATOM 0 HB2 HIS A 73 7.514 -2.798 -4.201 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.466 -3.076 -2.471 1.00 0.00 H new ATOM 0 HD1 HIS A 73 8.521 -1.340 -0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 73 9.388 -0.734 -5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 73 9.640 0.937 -1.113 1.00 0.00 H new ATOM 1180 N THR A 74 8.380 -5.493 -1.738 1.00 0.00 N ATOM 1181 CA THR A 74 7.801 -6.723 -1.215 1.00 0.00 C ATOM 1182 C THR A 74 7.201 -6.503 0.169 1.00 0.00 C ATOM 1183 O THR A 74 7.923 -6.278 1.141 1.00 0.00 O ATOM 1184 CB THR A 74 8.850 -7.848 -1.134 1.00 0.00 C ATOM 1185 OG1 THR A 74 9.406 -8.093 -2.431 1.00 0.00 O ATOM 1186 CG2 THR A 74 8.231 -9.128 -0.592 1.00 0.00 C ATOM 0 H THR A 74 8.649 -4.816 -1.024 1.00 0.00 H new ATOM 0 HA THR A 74 7.013 -7.020 -1.907 1.00 0.00 H new ATOM 0 HB THR A 74 9.640 -7.530 -0.454 1.00 0.00 H new ATOM 0 HG1 THR A 74 10.073 -8.808 -2.371 1.00 0.00 H new ATOM 0 HG21 THR A 74 8.991 -9.908 -0.544 1.00 0.00 H new ATOM 0 HG22 THR A 74 7.835 -8.946 0.407 1.00 0.00 H new ATOM 0 HG23 THR A 74 7.423 -9.449 -1.250 1.00 0.00 H new ATOM 1194 N LEU A 75 5.877 -6.570 0.252 1.00 0.00 N ATOM 1195 CA LEU A 75 5.179 -6.379 1.519 1.00 0.00 C ATOM 1196 C LEU A 75 4.423 -7.641 1.920 1.00 0.00 C ATOM 1197 O LEU A 75 3.876 -8.346 1.072 1.00 0.00 O ATOM 1198 CB LEU A 75 4.208 -5.201 1.416 1.00 0.00 C ATOM 1199 CG LEU A 75 3.161 -5.095 2.526 1.00 0.00 C ATOM 1200 CD1 LEU A 75 3.833 -4.947 3.882 1.00 0.00 C ATOM 1201 CD2 LEU A 75 2.222 -3.927 2.263 1.00 0.00 C ATOM 0 H LEU A 75 5.265 -6.755 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 75 5.923 -6.164 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.788 -4.278 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.689 -5.266 0.460 1.00 0.00 H new ATOM 0 HG LEU A 75 2.573 -6.013 2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.072 -4.873 4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 75 4.463 -5.816 4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.446 -4.046 3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.484 -3.867 3.063 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.795 -3.000 2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.714 -4.076 1.310 1.00 0.00 H new ATOM 1213 N ASP A 76 4.395 -7.920 3.219 1.00 0.00 N ATOM 1214 CA ASP A 76 3.703 -9.096 3.734 1.00 0.00 C ATOM 1215 C ASP A 76 4.228 -10.368 3.074 1.00 0.00 C ATOM 1216 O ASP A 76 3.453 -11.220 2.642 1.00 0.00 O ATOM 1217 CB ASP A 76 2.197 -8.970 3.501 1.00 0.00 C ATOM 1218 CG ASP A 76 1.496 -8.236 4.627 1.00 0.00 C ATOM 1219 OD1 ASP A 76 1.081 -8.899 5.601 1.00 0.00 O ATOM 1220 OD2 ASP A 76 1.364 -6.998 4.535 1.00 0.00 O ATOM 0 H ASP A 76 4.844 -7.348 3.934 1.00 0.00 H new ATOM 0 HA ASP A 76 3.893 -9.159 4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.020 -8.444 2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 76 1.764 -9.965 3.395 1.00 0.00 H new ATOM 1225 N GLY A 77 5.550 -10.487 2.999 1.00 0.00 N ATOM 1226 CA GLY A 77 6.156 -11.657 2.390 1.00 0.00 C ATOM 1227 C GLY A 77 5.714 -11.856 0.953 1.00 0.00 C ATOM 1228 O GLY A 77 5.894 -12.934 0.386 1.00 0.00 O ATOM 0 H GLY A 77 6.212 -9.794 3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 77 7.241 -11.559 2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 77 5.897 -12.541 2.972 1.00 0.00 H new ATOM 1232 N ARG A 78 5.131 -10.817 0.365 1.00 0.00 N ATOM 1233 CA ARG A 78 4.660 -10.884 -1.013 1.00 0.00 C ATOM 1234 C ARG A 78 5.317 -9.803 -1.866 1.00 0.00 C ATOM 1235 O ARG A 78 5.350 -8.634 -1.486 1.00 0.00 O ATOM 1236 CB ARG A 78 3.138 -10.732 -1.061 1.00 0.00 C ATOM 1237 CG ARG A 78 2.488 -11.483 -2.212 1.00 0.00 C ATOM 1238 CD ARG A 78 2.373 -10.611 -3.452 1.00 0.00 C ATOM 1239 NE ARG A 78 1.733 -11.316 -4.560 1.00 0.00 N ATOM 1240 CZ ARG A 78 2.319 -12.290 -5.247 1.00 0.00 C ATOM 1241 NH1 ARG A 78 3.552 -12.673 -4.941 1.00 0.00 N ATOM 1242 NH2 ARG A 78 1.672 -12.884 -6.242 1.00 0.00 N ATOM 0 H ARG A 78 4.973 -9.919 0.821 1.00 0.00 H new ATOM 0 HA ARG A 78 4.935 -11.858 -1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 78 2.716 -11.088 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.889 -9.674 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 78 3.074 -12.372 -2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 78 1.497 -11.823 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 78 1.800 -9.715 -3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 78 3.366 -10.282 -3.757 1.00 0.00 H new ATOM 0 HE ARG A 78 0.785 -11.046 -4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 78 4.052 -12.219 -4.177 1.00 0.00 H new ATOM 0 HH12 ARG A 78 4.000 -13.421 -5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.724 -12.593 -6.480 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.123 -13.632 -6.769 1.00 0.00 H new ATOM 1256 N ASN A 79 5.840 -10.204 -3.020 1.00 0.00 N ATOM 1257 CA ASN A 79 6.497 -9.270 -3.927 1.00 0.00 C ATOM 1258 C ASN A 79 5.489 -8.296 -4.530 1.00 0.00 C ATOM 1259 O ASN A 79 4.543 -8.705 -5.204 1.00 0.00 O ATOM 1260 CB ASN A 79 7.218 -10.031 -5.042 1.00 0.00 C ATOM 1261 CG ASN A 79 8.363 -9.235 -5.638 1.00 0.00 C ATOM 1262 OD1 ASN A 79 8.177 -8.474 -6.588 1.00 0.00 O ATOM 1263 ND2 ASN A 79 9.556 -9.408 -5.081 1.00 0.00 N ATOM 0 H ASN A 79 5.822 -11.169 -3.349 1.00 0.00 H new ATOM 0 HA ASN A 79 7.228 -8.700 -3.354 1.00 0.00 H new ATOM 0 HB2 ASN A 79 7.600 -10.972 -4.647 1.00 0.00 H new ATOM 0 HB3 ASN A 79 6.505 -10.281 -5.828 1.00 0.00 H new ATOM 0 HD21 ASN A 79 10.365 -8.900 -5.439 1.00 0.00 H new ATOM 0 HD22 ASN A 79 9.664 -10.049 -4.295 1.00 0.00 H new ATOM 1270 N ILE A 80 5.699 -7.008 -4.283 1.00 0.00 N ATOM 1271 CA ILE A 80 4.810 -5.976 -4.802 1.00 0.00 C ATOM 1272 C ILE A 80 5.584 -4.941 -5.613 1.00 0.00 C ATOM 1273 O ILE A 80 6.814 -4.922 -5.601 1.00 0.00 O ATOM 1274 CB ILE A 80 4.053 -5.261 -3.668 1.00 0.00 C ATOM 1275 CG1 ILE A 80 4.998 -4.332 -2.901 1.00 0.00 C ATOM 1276 CG2 ILE A 80 3.424 -6.278 -2.728 1.00 0.00 C ATOM 1277 CD1 ILE A 80 4.281 -3.352 -2.000 1.00 0.00 C ATOM 0 H ILE A 80 6.477 -6.654 -3.727 1.00 0.00 H new ATOM 0 HA ILE A 80 4.089 -6.477 -5.448 1.00 0.00 H new ATOM 0 HB ILE A 80 3.257 -4.659 -4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.679 -4.935 -2.300 1.00 0.00 H new ATOM 0 HG13 ILE A 80 5.608 -3.778 -3.614 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.892 -5.757 -1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 80 2.724 -6.903 -3.283 1.00 0.00 H new ATOM 0 HG23 ILE A 80 4.204 -6.904 -2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.012 -2.726 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.621 -2.724 -2.598 1.00 0.00 H new ATOM 0 HD13 ILE A 80 3.692 -3.899 -1.263 1.00 0.00 H new ATOM 1289 N ASP A 81 4.853 -4.082 -6.315 1.00 0.00 N ATOM 1290 CA ASP A 81 5.470 -3.041 -7.130 1.00 0.00 C ATOM 1291 C ASP A 81 4.540 -1.840 -7.272 1.00 0.00 C ATOM 1292 O ASP A 81 3.492 -1.908 -7.915 1.00 0.00 O ATOM 1293 CB ASP A 81 5.829 -3.591 -8.511 1.00 0.00 C ATOM 1294 CG ASP A 81 7.030 -2.894 -9.118 1.00 0.00 C ATOM 1295 OD1 ASP A 81 8.124 -2.966 -8.520 1.00 0.00 O ATOM 1296 OD2 ASP A 81 6.877 -2.275 -10.192 1.00 0.00 O ATOM 0 H ASP A 81 3.833 -4.086 -6.336 1.00 0.00 H new ATOM 0 HA ASP A 81 6.382 -2.714 -6.630 1.00 0.00 H new ATOM 0 HB2 ASP A 81 6.034 -4.659 -8.431 1.00 0.00 H new ATOM 0 HB3 ASP A 81 4.973 -3.480 -9.177 1.00 0.00 H new ATOM 1301 N PRO A 82 4.930 -0.714 -6.658 1.00 0.00 N ATOM 1302 CA PRO A 82 4.146 0.524 -6.702 1.00 0.00 C ATOM 1303 C PRO A 82 4.147 1.162 -8.087 1.00 0.00 C ATOM 1304 O PRO A 82 4.930 0.782 -8.957 1.00 0.00 O ATOM 1305 CB PRO A 82 4.858 1.431 -5.695 1.00 0.00 C ATOM 1306 CG PRO A 82 6.258 0.924 -5.652 1.00 0.00 C ATOM 1307 CD PRO A 82 6.168 -0.561 -5.875 1.00 0.00 C ATOM 0 HA PRO A 82 3.095 0.349 -6.470 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.824 2.474 -6.009 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.388 1.378 -4.713 1.00 0.00 H new ATOM 0 HG2 PRO A 82 6.868 1.398 -6.421 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.724 1.147 -4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 82 7.035 -0.939 -6.416 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.118 -1.107 -4.933 1.00 0.00 H new ATOM 1315 N LYS A 83 3.264 2.135 -8.285 1.00 0.00 N ATOM 1316 CA LYS A 83 3.163 2.829 -9.564 1.00 0.00 C ATOM 1317 C LYS A 83 2.777 4.291 -9.361 1.00 0.00 C ATOM 1318 O LYS A 83 1.978 4.631 -8.489 1.00 0.00 O ATOM 1319 CB LYS A 83 2.134 2.139 -10.462 1.00 0.00 C ATOM 1320 CG LYS A 83 2.448 0.678 -10.735 1.00 0.00 C ATOM 1321 CD LYS A 83 3.387 0.522 -11.920 1.00 0.00 C ATOM 1322 CE LYS A 83 2.631 0.568 -13.240 1.00 0.00 C ATOM 1323 NZ LYS A 83 1.972 -0.731 -13.547 1.00 0.00 N ATOM 0 H LYS A 83 2.608 2.461 -7.576 1.00 0.00 H new ATOM 0 HA LYS A 83 4.140 2.793 -10.047 1.00 0.00 H new ATOM 0 HB2 LYS A 83 1.151 2.210 -9.995 1.00 0.00 H new ATOM 0 HB3 LYS A 83 2.076 2.673 -11.411 1.00 0.00 H new ATOM 0 HG2 LYS A 83 2.900 0.230 -9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 83 1.522 0.136 -10.929 1.00 0.00 H new ATOM 0 HD2 LYS A 83 4.135 1.315 -11.900 1.00 0.00 H new ATOM 0 HD3 LYS A 83 3.923 -0.424 -11.839 1.00 0.00 H new ATOM 0 HE2 LYS A 83 1.879 1.356 -13.201 1.00 0.00 H new ATOM 0 HE3 LYS A 83 3.320 0.825 -14.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 1.468 -0.659 -14.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 2.692 -1.479 -13.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 1.295 -0.964 -12.792 1.00 0.00 H new ATOM 1337 N PRO A 84 3.356 5.176 -10.185 1.00 0.00 N ATOM 1338 CA PRO A 84 3.086 6.615 -10.117 1.00 0.00 C ATOM 1339 C PRO A 84 1.674 6.963 -10.576 1.00 0.00 C ATOM 1340 O PRO A 84 1.279 8.129 -10.572 1.00 0.00 O ATOM 1341 CB PRO A 84 4.122 7.216 -11.070 1.00 0.00 C ATOM 1342 CG PRO A 84 4.435 6.120 -12.029 1.00 0.00 C ATOM 1343 CD PRO A 84 4.318 4.841 -11.248 1.00 0.00 C ATOM 0 HA PRO A 84 3.154 6.994 -9.097 1.00 0.00 H new ATOM 0 HB2 PRO A 84 3.726 8.091 -11.585 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.014 7.539 -10.533 1.00 0.00 H new ATOM 0 HG2 PRO A 84 3.742 6.128 -12.871 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.438 6.236 -12.440 1.00 0.00 H new ATOM 0 HD2 PRO A 84 3.959 4.022 -11.871 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.279 4.532 -10.837 1.00 0.00 H new ATOM 1351 N CYS A 85 0.918 5.944 -10.972 1.00 0.00 N ATOM 1352 CA CYS A 85 -0.450 6.143 -11.435 1.00 0.00 C ATOM 1353 C CYS A 85 -0.483 7.048 -12.662 1.00 0.00 C ATOM 1354 O CYS A 85 -1.437 7.800 -12.868 1.00 0.00 O ATOM 1355 CB CYS A 85 -1.306 6.744 -10.319 1.00 0.00 C ATOM 1356 SG CYS A 85 -2.114 5.518 -9.265 1.00 0.00 S ATOM 0 H CYS A 85 1.230 4.973 -10.981 1.00 0.00 H new ATOM 0 HA CYS A 85 -0.858 5.171 -11.712 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -0.678 7.383 -9.698 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -2.068 7.383 -10.765 1.00 0.00 H new ATOM 0 HG CYS A 85 -2.813 6.124 -8.352 1.00 0.00 H new ATOM 1362 N THR A 86 0.565 6.971 -13.476 1.00 0.00 N ATOM 1363 CA THR A 86 0.658 7.785 -14.681 1.00 0.00 C ATOM 1364 C THR A 86 0.732 6.913 -15.929 1.00 0.00 C ATOM 1365 O THR A 86 1.193 5.772 -15.892 1.00 0.00 O ATOM 1366 CB THR A 86 1.890 8.709 -14.641 1.00 0.00 C ATOM 1367 OG1 THR A 86 3.072 7.940 -14.397 1.00 0.00 O ATOM 1368 CG2 THR A 86 1.736 9.770 -13.561 1.00 0.00 C ATOM 0 H THR A 86 1.362 6.353 -13.322 1.00 0.00 H new ATOM 0 HA THR A 86 -0.244 8.396 -14.720 1.00 0.00 H new ATOM 0 HB THR A 86 1.975 9.207 -15.607 1.00 0.00 H new ATOM 0 HG1 THR A 86 3.850 8.535 -14.375 1.00 0.00 H new ATOM 0 HG21 THR A 86 2.618 10.410 -13.552 1.00 0.00 H new ATOM 0 HG22 THR A 86 0.852 10.373 -13.767 1.00 0.00 H new ATOM 0 HG23 THR A 86 1.628 9.287 -12.590 1.00 0.00 H new