USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 419 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 64 LYS NZ :NH3+ 177:sc= -2.89 (180deg=-1.55) USER MOD Set 1.2: A 81 ASN : amide:sc= -9.17! C(o=-12!,f=-7.4!) USER MOD Set 2.1: A 18 TYR OH : rot 30:sc= 0.415 USER MOD Set 2.2: A 83 GLN : amide:sc= 0.445 K(o=0.86,f=0.17) USER MOD Single : A 11 TYR OH : rot -159:sc= 0.499 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 2:sc= 1.05 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -3.71! C(o=-3.7!,f=-1.9!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -3.98! K(o=-4!,f=-0.55) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -7.23! K(o=-7.2!,f=-1.1) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.085 X(o=-0.085,f=-0.0022) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -7.34! C(o=-7.3!,f=-7!) USER MOD Single : A 78 ASN : amide:sc= 0.0352 K(o=0.035,f=-2.9!) USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.136 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.715 1.414 0.626 1.00 0.00 N ATOM 152 CA TYR A 11 -18.533 0.928 1.329 1.00 0.00 C ATOM 153 C TYR A 11 -17.299 1.755 0.977 1.00 0.00 C ATOM 154 O TYR A 11 -16.861 1.778 -0.173 1.00 0.00 O ATOM 155 CB TYR A 11 -18.284 -0.547 0.988 1.00 0.00 C ATOM 156 CG TYR A 11 -16.951 -1.067 1.487 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.755 -1.353 2.833 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.888 -1.262 0.613 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.538 -1.818 3.294 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.668 -1.730 1.066 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.499 -2.005 2.406 1.00 0.00 C ATOM 162 OH TYR A 11 -13.285 -2.466 2.863 1.00 0.00 O ATOM 0 HA TYR A 11 -18.716 1.027 2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -19.084 -1.151 1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.333 -0.675 -0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.567 -1.209 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -16.017 -1.045 -0.437 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.401 -2.034 4.343 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.852 -1.879 0.374 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.583 -2.232 2.220 1.00 0.00 H new ATOM 172 N THR A 12 -16.745 2.432 1.979 1.00 0.00 N ATOM 173 CA THR A 12 -15.550 3.247 1.787 1.00 0.00 C ATOM 174 C THR A 12 -14.381 2.687 2.592 1.00 0.00 C ATOM 175 O THR A 12 -14.466 2.585 3.817 1.00 0.00 O ATOM 176 CB THR A 12 -15.780 4.710 2.215 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.602 5.380 1.252 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.454 5.448 2.365 1.00 0.00 C ATOM 0 H THR A 12 -17.105 2.432 2.933 1.00 0.00 H new ATOM 0 HA THR A 12 -15.320 3.220 0.722 1.00 0.00 H new ATOM 0 HB THR A 12 -16.285 4.707 3.181 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.744 6.308 1.533 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.643 6.478 2.668 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.846 4.953 3.122 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.924 5.441 1.413 1.00 0.00 H new ATOM 186 N PRO A 13 -13.270 2.318 1.929 1.00 0.00 N ATOM 187 CA PRO A 13 -12.108 1.789 2.604 1.00 0.00 C ATOM 188 C PRO A 13 -11.061 2.862 2.866 1.00 0.00 C ATOM 189 O PRO A 13 -10.383 3.330 1.951 1.00 0.00 O ATOM 190 CB PRO A 13 -11.599 0.768 1.596 1.00 0.00 C ATOM 191 CG PRO A 13 -11.976 1.318 0.254 1.00 0.00 C ATOM 192 CD PRO A 13 -13.048 2.364 0.479 1.00 0.00 C ATOM 0 HA PRO A 13 -12.332 1.377 3.588 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.520 0.637 1.679 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.052 -0.209 1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.108 1.757 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.344 0.525 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.720 3.351 0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.958 2.132 -0.074 1.00 0.00 H new ATOM 200 N CYS A 14 -10.949 3.244 4.130 1.00 0.00 N ATOM 201 CA CYS A 14 -9.987 4.251 4.567 1.00 0.00 C ATOM 202 C CYS A 14 -10.354 5.630 4.041 1.00 0.00 C ATOM 203 O CYS A 14 -10.901 5.769 2.948 1.00 0.00 O ATOM 204 CB CYS A 14 -8.566 3.872 4.139 1.00 0.00 C ATOM 205 SG CYS A 14 -7.792 5.007 2.945 1.00 0.00 S ATOM 0 H CYS A 14 -11.522 2.865 4.884 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.019 4.287 5.656 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.937 3.820 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.588 2.872 3.705 1.00 0.00 H new ATOM 210 N SER A 15 -10.033 6.646 4.834 1.00 0.00 N ATOM 211 CA SER A 15 -10.335 8.032 4.476 1.00 0.00 C ATOM 212 C SER A 15 -9.638 9.009 5.416 1.00 0.00 C ATOM 213 O SER A 15 -9.224 8.641 6.517 1.00 0.00 O ATOM 214 CB SER A 15 -11.847 8.279 4.514 1.00 0.00 C ATOM 215 OG SER A 15 -12.502 7.635 3.435 1.00 0.00 O ATOM 0 H SER A 15 -9.562 6.538 5.732 1.00 0.00 H new ATOM 0 HA SER A 15 -9.966 8.198 3.464 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.253 7.915 5.458 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.044 9.350 4.474 1.00 0.00 H new ATOM 0 HG SER A 15 -11.845 7.143 2.900 1.00 0.00 H new ATOM 221 N GLY A 16 -9.514 10.257 4.972 1.00 0.00 N ATOM 222 CA GLY A 16 -8.877 11.278 5.783 1.00 0.00 C ATOM 223 C GLY A 16 -7.364 11.228 5.717 1.00 0.00 C ATOM 224 O GLY A 16 -6.726 12.160 5.226 1.00 0.00 O ATOM 0 H GLY A 16 -9.845 10.579 4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.217 12.260 5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.194 11.161 6.819 1.00 0.00 H new ATOM 228 N LEU A 17 -6.788 10.139 6.213 1.00 0.00 N ATOM 229 CA LEU A 17 -5.338 9.976 6.220 1.00 0.00 C ATOM 230 C LEU A 17 -4.805 9.666 4.824 1.00 0.00 C ATOM 231 O LEU A 17 -3.840 10.281 4.371 1.00 0.00 O ATOM 232 CB LEU A 17 -4.936 8.861 7.192 1.00 0.00 C ATOM 233 CG LEU A 17 -5.352 9.085 8.648 1.00 0.00 C ATOM 234 CD1 LEU A 17 -5.033 7.857 9.486 1.00 0.00 C ATOM 235 CD2 LEU A 17 -4.661 10.315 9.222 1.00 0.00 C ATOM 0 H LEU A 17 -7.302 9.356 6.616 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.898 10.918 6.548 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.373 7.924 6.846 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.853 8.741 7.154 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.429 9.254 8.675 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.335 8.033 10.519 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.574 6.997 9.091 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.962 7.660 9.450 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.971 10.456 10.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.580 10.177 9.182 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.937 11.193 8.638 1.00 0.00 H new ATOM 247 N TYR A 18 -5.438 8.713 4.144 1.00 0.00 N ATOM 248 CA TYR A 18 -5.009 8.327 2.802 1.00 0.00 C ATOM 249 C TYR A 18 -6.167 8.420 1.814 1.00 0.00 C ATOM 250 O TYR A 18 -6.007 8.886 0.687 1.00 0.00 O ATOM 251 CB TYR A 18 -4.451 6.901 2.834 1.00 0.00 C ATOM 252 CG TYR A 18 -3.482 6.667 3.974 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.213 7.237 3.972 1.00 0.00 C ATOM 254 CD2 TYR A 18 -3.841 5.877 5.061 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.333 7.026 5.016 1.00 0.00 C ATOM 256 CE2 TYR A 18 -2.965 5.662 6.108 1.00 0.00 C ATOM 257 CZ TYR A 18 -1.714 6.238 6.081 1.00 0.00 C ATOM 258 OH TYR A 18 -0.839 6.027 7.123 1.00 0.00 O ATOM 0 H TYR A 18 -6.244 8.197 4.497 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.229 9.013 2.472 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.278 6.196 2.917 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.948 6.693 1.889 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.910 7.855 3.140 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.821 5.424 5.087 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.351 7.476 4.998 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.260 5.045 6.944 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.252 6.806 7.220 1.00 0.00 H new ATOM 268 N GLY A 19 -7.330 7.969 2.260 1.00 0.00 N ATOM 269 CA GLY A 19 -8.534 8.024 1.448 1.00 0.00 C ATOM 270 C GLY A 19 -8.455 7.280 0.125 1.00 0.00 C ATOM 271 O GLY A 19 -9.417 7.304 -0.643 1.00 0.00 O ATOM 0 H GLY A 19 -7.464 7.559 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.363 7.617 2.027 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.770 9.069 1.246 1.00 0.00 H new ATOM 275 N THR A 20 -7.337 6.617 -0.161 1.00 0.00 N ATOM 276 CA THR A 20 -7.212 5.899 -1.429 1.00 0.00 C ATOM 277 C THR A 20 -6.724 4.461 -1.252 1.00 0.00 C ATOM 278 O THR A 20 -5.526 4.213 -1.112 1.00 0.00 O ATOM 279 CB THR A 20 -6.256 6.633 -2.388 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.701 7.980 -2.584 1.00 0.00 O ATOM 281 CG2 THR A 20 -6.176 5.923 -3.733 1.00 0.00 C ATOM 0 H THR A 20 -6.522 6.561 0.450 1.00 0.00 H new ATOM 0 HA THR A 20 -8.216 5.867 -1.852 1.00 0.00 H new ATOM 0 HB THR A 20 -5.263 6.635 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.088 8.442 -3.193 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.494 6.463 -4.390 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.810 4.907 -3.587 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.167 5.890 -4.187 1.00 0.00 H new ATOM 289 N ALA A 21 -7.665 3.516 -1.261 1.00 0.00 N ATOM 290 CA ALA A 21 -7.332 2.096 -1.144 1.00 0.00 C ATOM 291 C ALA A 21 -6.627 1.598 -2.410 1.00 0.00 C ATOM 292 O ALA A 21 -6.923 2.064 -3.510 1.00 0.00 O ATOM 293 CB ALA A 21 -8.595 1.288 -0.888 1.00 0.00 C ATOM 0 H ALA A 21 -8.663 3.708 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.651 1.966 -0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.340 0.232 -0.802 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.061 1.625 0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.290 1.427 -1.716 1.00 0.00 H new ATOM 299 N GLN A 22 -5.697 0.648 -2.256 1.00 0.00 N ATOM 300 CA GLN A 22 -4.966 0.106 -3.402 1.00 0.00 C ATOM 301 C GLN A 22 -4.184 -1.145 -3.007 1.00 0.00 C ATOM 302 O GLN A 22 -4.191 -1.548 -1.847 1.00 0.00 O ATOM 303 CB GLN A 22 -4.019 1.164 -3.979 1.00 0.00 C ATOM 304 CG GLN A 22 -2.888 1.559 -3.041 1.00 0.00 C ATOM 305 CD GLN A 22 -2.134 2.787 -3.517 1.00 0.00 C ATOM 306 OE1 GLN A 22 -1.619 3.564 -2.713 1.00 0.00 O ATOM 307 NE2 GLN A 22 -2.064 2.971 -4.832 1.00 0.00 N ATOM 0 H GLN A 22 -5.436 0.243 -1.357 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.691 -0.172 -4.167 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.592 0.787 -4.908 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.595 2.054 -4.232 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.295 1.750 -2.048 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.193 0.725 -2.946 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.505 2.303 -5.465 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.570 3.780 -5.208 1.00 0.00 H new ATOM 316 N CYS A 23 -3.512 -1.758 -3.978 1.00 0.00 N ATOM 317 CA CYS A 23 -2.732 -2.965 -3.720 1.00 0.00 C ATOM 318 C CYS A 23 -1.241 -2.640 -3.625 1.00 0.00 C ATOM 319 O CYS A 23 -0.648 -2.143 -4.583 1.00 0.00 O ATOM 320 CB CYS A 23 -2.966 -3.998 -4.826 1.00 0.00 C ATOM 321 SG CYS A 23 -4.721 -4.392 -5.134 1.00 0.00 S ATOM 0 H CYS A 23 -3.492 -1.440 -4.947 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.060 -3.380 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.522 -3.629 -5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.441 -4.917 -4.565 1.00 0.00 H new ATOM 326 N CYS A 24 -0.640 -2.924 -2.469 1.00 0.00 N ATOM 327 CA CYS A 24 0.784 -2.655 -2.262 1.00 0.00 C ATOM 328 C CYS A 24 1.593 -3.947 -2.269 1.00 0.00 C ATOM 329 O CYS A 24 1.492 -4.759 -1.351 1.00 0.00 O ATOM 330 CB CYS A 24 1.005 -1.907 -0.941 1.00 0.00 C ATOM 331 SG CYS A 24 0.286 -0.233 -0.913 1.00 0.00 S ATOM 0 H CYS A 24 -1.113 -3.338 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 24 1.127 -2.029 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.574 -2.491 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.076 -1.835 -0.750 1.00 0.00 H new ATOM 336 N ALA A 25 2.397 -4.130 -3.314 1.00 0.00 N ATOM 337 CA ALA A 25 3.228 -5.322 -3.438 1.00 0.00 C ATOM 338 C ALA A 25 4.550 -5.138 -2.705 1.00 0.00 C ATOM 339 O ALA A 25 5.370 -4.302 -3.084 1.00 0.00 O ATOM 340 CB ALA A 25 3.473 -5.651 -4.903 1.00 0.00 C ATOM 0 H ALA A 25 2.490 -3.469 -4.085 1.00 0.00 H new ATOM 0 HA ALA A 25 2.697 -6.156 -2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.095 -6.543 -4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.520 -5.831 -5.400 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.980 -4.815 -5.384 1.00 0.00 H new ATOM 346 N THR A 26 4.752 -5.925 -1.654 1.00 0.00 N ATOM 347 CA THR A 26 5.974 -5.842 -0.866 1.00 0.00 C ATOM 348 C THR A 26 7.146 -6.486 -1.593 1.00 0.00 C ATOM 349 O THR A 26 6.962 -7.293 -2.505 1.00 0.00 O ATOM 350 CB THR A 26 5.820 -6.517 0.507 1.00 0.00 C ATOM 351 OG1 THR A 26 5.632 -7.929 0.342 1.00 0.00 O ATOM 352 CG2 THR A 26 4.643 -5.934 1.277 1.00 0.00 C ATOM 0 H THR A 26 4.086 -6.626 -1.329 1.00 0.00 H new ATOM 0 HA THR A 26 6.170 -4.780 -0.721 1.00 0.00 H new ATOM 0 HB THR A 26 6.731 -6.333 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.537 -8.351 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.559 -6.431 2.244 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.801 -4.866 1.430 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.725 -6.087 0.709 1.00 0.00 H new ATOM 360 N ASP A 27 8.352 -6.120 -1.178 1.00 0.00 N ATOM 361 CA ASP A 27 9.567 -6.658 -1.774 1.00 0.00 C ATOM 362 C ASP A 27 9.893 -8.039 -1.205 1.00 0.00 C ATOM 363 O ASP A 27 9.228 -8.512 -0.284 1.00 0.00 O ATOM 364 CB ASP A 27 10.733 -5.704 -1.530 1.00 0.00 C ATOM 365 CG ASP A 27 10.794 -4.588 -2.553 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.231 -4.851 -3.693 1.00 0.00 O ATOM 367 OD2 ASP A 27 10.404 -3.451 -2.215 1.00 0.00 O ATOM 0 H ASP A 27 8.515 -5.449 -0.427 1.00 0.00 H new ATOM 0 HA ASP A 27 9.404 -6.762 -2.847 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.643 -5.274 -0.533 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.668 -6.265 -1.552 1.00 0.00 H new ATOM 440 N ASP A 33 9.931 -0.722 0.870 1.00 0.00 N ATOM 441 CA ASP A 33 8.843 -0.029 0.190 1.00 0.00 C ATOM 442 C ASP A 33 7.994 -1.030 -0.594 1.00 0.00 C ATOM 443 O ASP A 33 8.481 -2.094 -0.972 1.00 0.00 O ATOM 444 CB ASP A 33 9.402 1.037 -0.755 1.00 0.00 C ATOM 445 CG ASP A 33 10.318 2.016 -0.046 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.538 1.752 0.013 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.818 3.047 0.449 1.00 0.00 O ATOM 0 HA ASP A 33 8.217 0.459 0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.949 0.551 -1.563 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.576 1.582 -1.212 1.00 0.00 H new ATOM 452 N LEU A 34 6.727 -0.694 -0.839 1.00 0.00 N ATOM 453 CA LEU A 34 5.843 -1.588 -1.584 1.00 0.00 C ATOM 454 C LEU A 34 5.230 -0.856 -2.773 1.00 0.00 C ATOM 455 O LEU A 34 4.743 0.266 -2.638 1.00 0.00 O ATOM 456 CB LEU A 34 4.715 -2.154 -0.702 1.00 0.00 C ATOM 457 CG LEU A 34 4.858 -1.957 0.809 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.588 -2.413 1.521 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.062 -2.730 1.330 1.00 0.00 C ATOM 0 H LEU A 34 6.295 0.179 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 34 6.453 -2.422 -1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.776 -1.699 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.633 -3.223 -0.899 1.00 0.00 H new ATOM 0 HG LEU A 34 5.011 -0.897 1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.701 -2.268 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.740 -1.828 1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.414 -3.469 1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.152 -2.581 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.931 -3.792 1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.966 -2.371 0.837 1.00 0.00 H new ATOM 471 N ASP A 35 5.256 -1.497 -3.936 1.00 0.00 N ATOM 472 CA ASP A 35 4.693 -0.904 -5.143 1.00 0.00 C ATOM 473 C ASP A 35 3.173 -0.837 -5.041 1.00 0.00 C ATOM 474 O ASP A 35 2.481 -1.827 -5.275 1.00 0.00 O ATOM 475 CB ASP A 35 5.101 -1.723 -6.368 1.00 0.00 C ATOM 476 CG ASP A 35 6.603 -1.748 -6.575 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.132 -0.803 -7.199 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.250 -2.710 -6.112 1.00 0.00 O ATOM 0 H ASP A 35 5.660 -2.424 -4.068 1.00 0.00 H new ATOM 0 HA ASP A 35 5.081 0.109 -5.249 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.736 -2.744 -6.257 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.622 -1.308 -7.255 1.00 0.00 H new ATOM 483 N CYS A 36 2.659 0.340 -4.695 1.00 0.00 N ATOM 484 CA CYS A 36 1.220 0.530 -4.549 1.00 0.00 C ATOM 485 C CYS A 36 0.597 1.104 -5.818 1.00 0.00 C ATOM 486 O CYS A 36 0.884 2.238 -6.205 1.00 0.00 O ATOM 487 CB CYS A 36 0.930 1.452 -3.359 1.00 0.00 C ATOM 488 SG CYS A 36 1.706 0.916 -1.799 1.00 0.00 S ATOM 0 H CYS A 36 3.216 1.174 -4.511 1.00 0.00 H new ATOM 0 HA CYS A 36 0.772 -0.447 -4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.277 2.457 -3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.149 1.513 -3.214 1.00 0.00 H new ATOM 493 N ALA A 37 -0.256 0.309 -6.463 1.00 0.00 N ATOM 494 CA ALA A 37 -0.932 0.739 -7.681 1.00 0.00 C ATOM 495 C ALA A 37 -2.425 0.921 -7.431 1.00 0.00 C ATOM 496 O ALA A 37 -3.087 0.033 -6.893 1.00 0.00 O ATOM 497 CB ALA A 37 -0.700 -0.261 -8.802 1.00 0.00 C ATOM 0 H ALA A 37 -0.494 -0.636 -6.160 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.514 1.699 -7.983 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.212 0.077 -9.703 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.369 -0.343 -9.001 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.090 -1.235 -8.507 1.00 0.00 H new ATOM 503 N ASN A 38 -2.947 2.074 -7.832 1.00 0.00 N ATOM 504 CA ASN A 38 -4.361 2.386 -7.642 1.00 0.00 C ATOM 505 C ASN A 38 -5.241 1.599 -8.616 1.00 0.00 C ATOM 506 O ASN A 38 -5.161 1.800 -9.827 1.00 0.00 O ATOM 507 CB ASN A 38 -4.596 3.894 -7.819 1.00 0.00 C ATOM 508 CG ASN A 38 -6.056 4.263 -8.047 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.351 5.268 -8.693 1.00 0.00 O ATOM 510 ND2 ASN A 38 -6.978 3.458 -7.528 1.00 0.00 N ATOM 0 H ASN A 38 -2.412 2.811 -8.292 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.637 2.094 -6.629 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.232 4.416 -6.934 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.005 4.248 -8.663 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.968 3.665 -7.660 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.695 2.634 -6.998 1.00 0.00 H new ATOM 517 N PRO A 39 -6.095 0.687 -8.099 1.00 0.00 N ATOM 518 CA PRO A 39 -6.989 -0.110 -8.936 1.00 0.00 C ATOM 519 C PRO A 39 -8.277 0.637 -9.281 1.00 0.00 C ATOM 520 O PRO A 39 -9.129 0.840 -8.416 1.00 0.00 O ATOM 521 CB PRO A 39 -7.298 -1.320 -8.057 1.00 0.00 C ATOM 522 CG PRO A 39 -7.201 -0.817 -6.656 1.00 0.00 C ATOM 523 CD PRO A 39 -6.244 0.351 -6.668 1.00 0.00 C ATOM 0 HA PRO A 39 -6.538 -0.362 -9.896 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.292 -1.716 -8.266 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.589 -2.128 -8.236 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.180 -0.509 -6.289 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.843 -1.601 -5.989 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.638 1.194 -6.101 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.286 0.085 -6.220 1.00 0.00 H new ATOM 531 N PRO A 40 -8.443 1.058 -10.551 1.00 0.00 N ATOM 532 CA PRO A 40 -9.642 1.780 -10.978 1.00 0.00 C ATOM 533 C PRO A 40 -10.832 0.850 -11.172 1.00 0.00 C ATOM 534 O PRO A 40 -10.877 0.075 -12.128 1.00 0.00 O ATOM 535 CB PRO A 40 -9.219 2.399 -12.307 1.00 0.00 C ATOM 536 CG PRO A 40 -8.198 1.461 -12.852 1.00 0.00 C ATOM 537 CD PRO A 40 -7.488 0.867 -11.661 1.00 0.00 C ATOM 0 HA PRO A 40 -9.972 2.510 -10.239 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.067 2.499 -12.985 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.804 3.397 -12.165 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.667 0.682 -13.453 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.496 1.985 -13.501 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.260 -0.188 -11.816 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.542 1.372 -11.466 1.00 0.00 H new ATOM 545 N ALA A 41 -11.797 0.944 -10.261 1.00 0.00 N ATOM 546 CA ALA A 41 -12.996 0.115 -10.311 1.00 0.00 C ATOM 547 C ALA A 41 -13.912 0.424 -9.133 1.00 0.00 C ATOM 548 O ALA A 41 -13.548 1.180 -8.233 1.00 0.00 O ATOM 549 CB ALA A 41 -12.624 -1.363 -10.308 1.00 0.00 C ATOM 0 H ALA A 41 -11.770 1.592 -9.474 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.527 0.342 -11.235 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.531 -1.967 -10.346 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.005 -1.584 -11.177 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.070 -1.597 -9.399 1.00 0.00 H new ATOM 555 N THR A 42 -15.102 -0.165 -9.146 1.00 0.00 N ATOM 556 CA THR A 42 -16.067 0.044 -8.075 1.00 0.00 C ATOM 557 C THR A 42 -15.980 -1.069 -7.033 1.00 0.00 C ATOM 558 O THR A 42 -16.629 -2.107 -7.160 1.00 0.00 O ATOM 559 CB THR A 42 -17.505 0.124 -8.625 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.446 0.067 -7.546 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.780 -1.004 -9.608 1.00 0.00 C ATOM 0 H THR A 42 -15.421 -0.790 -9.886 1.00 0.00 H new ATOM 0 HA THR A 42 -15.820 0.994 -7.601 1.00 0.00 H new ATOM 0 HB THR A 42 -17.613 1.072 -9.152 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.357 0.120 -7.903 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.802 -0.922 -9.979 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.084 -0.936 -10.444 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.652 -1.963 -9.106 1.00 0.00 H new ATOM 569 N LEU A 43 -15.168 -0.843 -6.005 1.00 0.00 N ATOM 570 CA LEU A 43 -14.993 -1.822 -4.936 1.00 0.00 C ATOM 571 C LEU A 43 -16.342 -2.180 -4.317 1.00 0.00 C ATOM 572 O LEU A 43 -16.862 -1.452 -3.471 1.00 0.00 O ATOM 573 CB LEU A 43 -14.049 -1.266 -3.860 1.00 0.00 C ATOM 574 CG LEU A 43 -12.832 -0.499 -4.390 1.00 0.00 C ATOM 575 CD1 LEU A 43 -12.111 0.207 -3.252 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.880 -1.435 -5.121 1.00 0.00 C ATOM 0 H LEU A 43 -14.620 0.010 -5.889 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.553 -2.725 -5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.618 -0.605 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.696 -2.095 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.184 0.252 -5.097 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.250 0.746 -3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.791 0.910 -2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.775 -0.529 -2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.024 -0.869 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.536 -2.211 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.398 -1.897 -5.962 1.00 0.00 H new ATOM 588 N ALA A 44 -16.903 -3.307 -4.754 1.00 0.00 N ATOM 589 CA ALA A 44 -18.198 -3.769 -4.259 1.00 0.00 C ATOM 590 C ALA A 44 -18.221 -3.841 -2.736 1.00 0.00 C ATOM 591 O ALA A 44 -19.215 -3.482 -2.104 1.00 0.00 O ATOM 592 CB ALA A 44 -18.533 -5.128 -4.856 1.00 0.00 C ATOM 0 H ALA A 44 -16.479 -3.918 -5.452 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.952 -3.046 -4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.500 -5.462 -4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.574 -5.048 -5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.765 -5.849 -4.574 1.00 0.00 H new ATOM 598 N ASN A 45 -17.122 -4.306 -2.155 1.00 0.00 N ATOM 599 CA ASN A 45 -17.009 -4.424 -0.706 1.00 0.00 C ATOM 600 C ASN A 45 -15.565 -4.686 -0.297 1.00 0.00 C ATOM 601 O ASN A 45 -14.648 -4.539 -1.106 1.00 0.00 O ATOM 602 CB ASN A 45 -17.931 -5.535 -0.179 1.00 0.00 C ATOM 603 CG ASN A 45 -17.852 -6.811 -1.000 1.00 0.00 C ATOM 604 OD1 ASN A 45 -18.864 -7.472 -1.232 1.00 0.00 O ATOM 605 ND2 ASN A 45 -16.650 -7.174 -1.429 1.00 0.00 N ATOM 0 H ASN A 45 -16.293 -4.609 -2.667 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.323 -3.479 -0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.668 -5.758 0.855 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.960 -5.175 -0.176 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -16.540 -8.030 -1.973 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -15.836 -6.597 -1.215 1.00 0.00 H new ATOM 612 N ALA A 46 -15.364 -5.075 0.956 1.00 0.00 N ATOM 613 CA ALA A 46 -14.025 -5.342 1.460 1.00 0.00 C ATOM 614 C ALA A 46 -13.436 -6.603 0.843 1.00 0.00 C ATOM 615 O ALA A 46 -12.352 -6.569 0.267 1.00 0.00 O ATOM 616 CB ALA A 46 -14.044 -5.446 2.976 1.00 0.00 C ATOM 0 H ALA A 46 -16.109 -5.212 1.639 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.386 -4.507 1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.036 -5.646 3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.404 -4.509 3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.706 -6.258 3.277 1.00 0.00 H new ATOM 622 N THR A 47 -14.153 -7.712 0.966 1.00 0.00 N ATOM 623 CA THR A 47 -13.696 -8.984 0.419 1.00 0.00 C ATOM 624 C THR A 47 -13.379 -8.870 -1.071 1.00 0.00 C ATOM 625 O THR A 47 -12.672 -9.708 -1.631 1.00 0.00 O ATOM 626 CB THR A 47 -14.747 -10.093 0.627 1.00 0.00 C ATOM 627 OG1 THR A 47 -15.150 -10.134 2.000 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.192 -11.451 0.220 1.00 0.00 C ATOM 0 H THR A 47 -15.055 -7.757 1.440 1.00 0.00 H new ATOM 0 HA THR A 47 -12.785 -9.247 0.957 1.00 0.00 H new ATOM 0 HB THR A 47 -15.609 -9.866 -0.001 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.819 -10.840 2.124 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.952 -12.216 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.911 -11.428 -0.833 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.315 -11.682 0.825 1.00 0.00 H new ATOM 636 N HIS A 48 -13.899 -7.824 -1.708 1.00 0.00 N ATOM 637 CA HIS A 48 -13.689 -7.618 -3.137 1.00 0.00 C ATOM 638 C HIS A 48 -12.288 -7.099 -3.435 1.00 0.00 C ATOM 639 O HIS A 48 -11.559 -7.707 -4.219 1.00 0.00 O ATOM 640 CB HIS A 48 -14.737 -6.657 -3.704 1.00 0.00 C ATOM 641 CG HIS A 48 -14.617 -6.434 -5.183 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.345 -7.150 -6.110 1.00 0.00 N ATOM 643 CD2 HIS A 48 -13.849 -5.572 -5.896 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.032 -6.738 -7.326 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.128 -5.782 -7.223 1.00 0.00 N ATOM 0 H HIS A 48 -14.468 -7.107 -1.257 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.796 -8.588 -3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.731 -7.047 -3.484 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.651 -5.698 -3.193 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.149 -4.855 -5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.446 -7.119 -8.248 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -13.705 -5.280 -8.004 1.00 0.00 H new ATOM 654 N PHE A 49 -11.902 -5.982 -2.822 1.00 0.00 N ATOM 655 CA PHE A 49 -10.575 -5.437 -3.076 1.00 0.00 C ATOM 656 C PHE A 49 -9.539 -6.163 -2.230 1.00 0.00 C ATOM 657 O PHE A 49 -8.341 -6.095 -2.500 1.00 0.00 O ATOM 658 CB PHE A 49 -10.528 -3.910 -2.904 1.00 0.00 C ATOM 659 CG PHE A 49 -10.450 -3.392 -1.501 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.319 -3.833 -0.519 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.517 -2.419 -1.178 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.253 -3.314 0.761 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.446 -1.903 0.096 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.314 -2.348 1.065 1.00 0.00 C ATOM 0 H PHE A 49 -12.472 -5.451 -2.164 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.327 -5.614 -4.123 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.666 -3.532 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.416 -3.487 -3.374 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -12.054 -4.588 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.837 -2.061 -1.936 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.935 -3.664 1.522 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.710 -1.150 0.334 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.261 -1.942 2.064 1.00 0.00 H new ATOM 674 N GLU A 50 -10.010 -6.854 -1.196 1.00 0.00 N ATOM 675 CA GLU A 50 -9.128 -7.648 -0.354 1.00 0.00 C ATOM 676 C GLU A 50 -8.582 -8.808 -1.176 1.00 0.00 C ATOM 677 O GLU A 50 -7.420 -9.191 -1.043 1.00 0.00 O ATOM 678 CB GLU A 50 -9.884 -8.196 0.866 1.00 0.00 C ATOM 679 CG GLU A 50 -9.686 -7.402 2.150 1.00 0.00 C ATOM 680 CD GLU A 50 -8.243 -7.405 2.618 1.00 0.00 C ATOM 681 OE1 GLU A 50 -7.425 -6.670 2.029 1.00 0.00 O ATOM 682 OE2 GLU A 50 -7.930 -8.148 3.571 1.00 0.00 O ATOM 0 H GLU A 50 -10.993 -6.879 -0.924 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.314 -7.018 0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.949 -8.224 0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.568 -9.225 1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.011 -6.374 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.319 -7.819 2.933 1.00 0.00 H new ATOM 689 N SER A 51 -9.444 -9.359 -2.035 1.00 0.00 N ATOM 690 CA SER A 51 -9.066 -10.472 -2.897 1.00 0.00 C ATOM 691 C SER A 51 -8.388 -9.977 -4.173 1.00 0.00 C ATOM 692 O SER A 51 -7.499 -10.639 -4.707 1.00 0.00 O ATOM 693 CB SER A 51 -10.299 -11.300 -3.261 1.00 0.00 C ATOM 694 OG SER A 51 -9.949 -12.405 -4.077 1.00 0.00 O ATOM 0 H SER A 51 -10.409 -9.049 -2.149 1.00 0.00 H new ATOM 0 HA SER A 51 -8.358 -11.094 -2.348 1.00 0.00 H new ATOM 0 HB2 SER A 51 -10.784 -11.655 -2.352 1.00 0.00 H new ATOM 0 HB3 SER A 51 -11.021 -10.672 -3.783 1.00 0.00 H new ATOM 0 HG SER A 51 -10.754 -12.919 -4.295 1.00 0.00 H new ATOM 700 N THR A 52 -8.815 -8.812 -4.662 1.00 0.00 N ATOM 701 CA THR A 52 -8.242 -8.242 -5.878 1.00 0.00 C ATOM 702 C THR A 52 -6.735 -8.059 -5.723 1.00 0.00 C ATOM 703 O THR A 52 -5.981 -8.172 -6.691 1.00 0.00 O ATOM 704 CB THR A 52 -8.898 -6.892 -6.248 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.892 -6.724 -7.671 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.172 -5.716 -5.603 1.00 0.00 C ATOM 0 H THR A 52 -9.551 -8.249 -4.236 1.00 0.00 H new ATOM 0 HA THR A 52 -8.441 -8.944 -6.688 1.00 0.00 H new ATOM 0 HB THR A 52 -9.922 -6.909 -5.874 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.310 -5.868 -7.901 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.663 -4.785 -5.887 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.197 -5.823 -4.519 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.136 -5.698 -5.942 1.00 0.00 H new ATOM 714 N CYS A 53 -6.307 -7.774 -4.498 1.00 0.00 N ATOM 715 CA CYS A 53 -4.892 -7.589 -4.204 1.00 0.00 C ATOM 716 C CYS A 53 -4.244 -8.929 -3.862 1.00 0.00 C ATOM 717 O CYS A 53 -3.201 -9.284 -4.409 1.00 0.00 O ATOM 718 CB CYS A 53 -4.708 -6.606 -3.041 1.00 0.00 C ATOM 719 SG CYS A 53 -5.437 -4.958 -3.318 1.00 0.00 S ATOM 0 H CYS A 53 -6.922 -7.666 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.408 -7.177 -5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.150 -7.038 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.642 -6.489 -2.846 1.00 0.00 H new ATOM 724 N ALA A 54 -4.880 -9.673 -2.957 1.00 0.00 N ATOM 725 CA ALA A 54 -4.375 -10.977 -2.532 1.00 0.00 C ATOM 726 C ALA A 54 -4.265 -11.953 -3.702 1.00 0.00 C ATOM 727 O ALA A 54 -3.601 -12.984 -3.595 1.00 0.00 O ATOM 728 CB ALA A 54 -5.273 -11.554 -1.450 1.00 0.00 C ATOM 0 H ALA A 54 -5.749 -9.393 -2.503 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.372 -10.830 -2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.890 -12.526 -1.139 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.290 -10.880 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.284 -11.671 -1.840 1.00 0.00 H new ATOM 734 N ALA A 55 -4.919 -11.626 -4.813 1.00 0.00 N ATOM 735 CA ALA A 55 -4.890 -12.480 -5.997 1.00 0.00 C ATOM 736 C ALA A 55 -3.458 -12.771 -6.427 1.00 0.00 C ATOM 737 O ALA A 55 -3.103 -13.912 -6.720 1.00 0.00 O ATOM 738 CB ALA A 55 -5.658 -11.831 -7.136 1.00 0.00 C ATOM 0 H ALA A 55 -5.475 -10.777 -4.918 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.368 -13.426 -5.742 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.627 -12.480 -8.012 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.694 -11.677 -6.835 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.204 -10.870 -7.380 1.00 0.00 H new ATOM 744 N ILE A 56 -2.640 -11.725 -6.462 1.00 0.00 N ATOM 745 CA ILE A 56 -1.239 -11.857 -6.852 1.00 0.00 C ATOM 746 C ILE A 56 -0.352 -12.022 -5.626 1.00 0.00 C ATOM 747 O ILE A 56 0.871 -12.117 -5.734 1.00 0.00 O ATOM 748 CB ILE A 56 -0.771 -10.630 -7.656 1.00 0.00 C ATOM 749 CG1 ILE A 56 -1.350 -9.354 -7.030 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.195 -10.762 -9.113 1.00 0.00 C ATOM 751 CD1 ILE A 56 -1.040 -8.095 -7.813 1.00 0.00 C ATOM 0 H ILE A 56 -2.923 -10.774 -6.225 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.156 -12.745 -7.479 1.00 0.00 H new ATOM 0 HB ILE A 56 0.317 -10.571 -7.626 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.431 -9.461 -6.944 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.959 -9.247 -6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.858 -9.888 -9.671 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.750 -11.660 -9.542 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.281 -10.833 -9.171 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.482 -7.235 -7.309 1.00 0.00 H new ATOM 0 HD12 ILE A 56 0.040 -7.963 -7.877 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -1.455 -8.180 -8.817 1.00 0.00 H new ATOM 763 N GLY A 57 -0.985 -12.053 -4.461 1.00 0.00 N ATOM 764 CA GLY A 57 -0.254 -12.204 -3.215 1.00 0.00 C ATOM 765 C GLY A 57 -0.056 -10.875 -2.520 1.00 0.00 C ATOM 766 O GLY A 57 0.888 -10.701 -1.748 1.00 0.00 O ATOM 0 H GLY A 57 -1.997 -11.976 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.795 -12.883 -2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.716 -12.659 -3.415 1.00 0.00 H new ATOM 770 N GLN A 58 -0.953 -9.931 -2.797 1.00 0.00 N ATOM 771 CA GLN A 58 -0.876 -8.604 -2.202 1.00 0.00 C ATOM 772 C GLN A 58 -1.955 -8.406 -1.141 1.00 0.00 C ATOM 773 O GLN A 58 -2.576 -9.365 -0.687 1.00 0.00 O ATOM 774 CB GLN A 58 -0.990 -7.532 -3.284 1.00 0.00 C ATOM 775 CG GLN A 58 0.363 -7.050 -3.758 1.00 0.00 C ATOM 776 CD GLN A 58 0.547 -7.159 -5.247 1.00 0.00 C ATOM 777 OE1 GLN A 58 0.244 -6.232 -5.998 1.00 0.00 O ATOM 778 NE2 GLN A 58 1.061 -8.302 -5.673 1.00 0.00 N ATOM 0 H GLN A 58 -1.741 -10.063 -3.431 1.00 0.00 H new ATOM 0 HA GLN A 58 0.093 -8.512 -1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.548 -7.931 -4.131 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.559 -6.687 -2.897 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.496 -6.011 -3.458 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.141 -7.628 -3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.294 -9.037 -5.005 1.00 0.00 H new ATOM 0 HE22 GLN A 58 1.224 -8.448 -6.669 1.00 0.00 H new ATOM 787 N ARG A 59 -2.164 -7.155 -0.741 1.00 0.00 N ATOM 788 CA ARG A 59 -3.168 -6.830 0.267 1.00 0.00 C ATOM 789 C ARG A 59 -3.654 -5.394 0.107 1.00 0.00 C ATOM 790 O ARG A 59 -2.938 -4.534 -0.406 1.00 0.00 O ATOM 791 CB ARG A 59 -2.599 -7.032 1.674 1.00 0.00 C ATOM 792 CG ARG A 59 -1.571 -5.984 2.075 1.00 0.00 C ATOM 793 CD ARG A 59 -0.245 -6.198 1.365 1.00 0.00 C ATOM 794 NE ARG A 59 0.300 -7.530 1.614 1.00 0.00 N ATOM 795 CZ ARG A 59 1.312 -8.054 0.929 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.885 -7.363 -0.045 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.749 -9.272 1.218 1.00 0.00 N ATOM 0 H ARG A 59 -1.651 -6.350 -1.100 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.015 -7.502 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.418 -7.018 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.140 -8.019 1.732 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.953 -4.991 1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.416 -6.020 3.153 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.381 -6.056 0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.470 -5.446 1.698 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.120 -8.090 2.356 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.550 -6.426 -0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.661 -7.767 -0.569 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.309 -9.808 1.966 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.525 -9.673 0.692 1.00 0.00 H new ATOM 811 N ALA A 60 -4.879 -5.151 0.554 1.00 0.00 N ATOM 812 CA ALA A 60 -5.481 -3.824 0.474 1.00 0.00 C ATOM 813 C ALA A 60 -4.805 -2.855 1.445 1.00 0.00 C ATOM 814 O ALA A 60 -4.708 -3.128 2.641 1.00 0.00 O ATOM 815 CB ALA A 60 -6.975 -3.911 0.758 1.00 0.00 C ATOM 0 H ALA A 60 -5.479 -5.859 0.978 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.335 -3.440 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.416 -2.916 0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.448 -4.563 0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.132 -4.316 1.758 1.00 0.00 H new ATOM 821 N ARG A 61 -4.341 -1.723 0.918 1.00 0.00 N ATOM 822 CA ARG A 61 -3.670 -0.711 1.728 1.00 0.00 C ATOM 823 C ARG A 61 -4.182 0.683 1.371 1.00 0.00 C ATOM 824 O ARG A 61 -5.077 0.829 0.541 1.00 0.00 O ATOM 825 CB ARG A 61 -2.158 -0.771 1.503 1.00 0.00 C ATOM 826 CG ARG A 61 -1.556 -2.147 1.737 1.00 0.00 C ATOM 827 CD ARG A 61 -1.368 -2.439 3.214 1.00 0.00 C ATOM 828 NE ARG A 61 -0.129 -1.869 3.739 1.00 0.00 N ATOM 829 CZ ARG A 61 0.313 -2.079 4.977 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.388 -2.826 5.819 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.460 -1.543 5.372 1.00 0.00 N ATOM 0 H ARG A 61 -4.419 -1.484 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.887 -0.913 2.777 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.940 -0.458 0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.673 -0.055 2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.203 -2.906 1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.594 -2.214 1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.214 -2.038 3.772 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.364 -3.518 3.371 1.00 0.00 H new ATOM 0 HE ARG A 61 0.428 -1.277 3.123 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.270 -3.242 5.519 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -0.046 -2.984 6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.004 -0.970 4.727 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.798 -1.704 6.321 1.00 0.00 H new ATOM 845 N CYS A 62 -3.606 1.701 2.002 1.00 0.00 N ATOM 846 CA CYS A 62 -3.986 3.088 1.742 1.00 0.00 C ATOM 847 C CYS A 62 -2.787 4.011 1.972 1.00 0.00 C ATOM 848 O CYS A 62 -2.266 4.080 3.083 1.00 0.00 O ATOM 849 CB CYS A 62 -5.154 3.504 2.642 1.00 0.00 C ATOM 850 SG CYS A 62 -6.723 3.760 1.748 1.00 0.00 S ATOM 0 H CYS A 62 -2.871 1.592 2.701 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.305 3.173 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.302 2.739 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -4.889 4.425 3.162 1.00 0.00 H new ATOM 855 N CYS A 63 -2.350 4.722 0.926 1.00 0.00 N ATOM 856 CA CYS A 63 -1.196 5.611 1.045 1.00 0.00 C ATOM 857 C CYS A 63 -1.563 7.056 0.725 1.00 0.00 C ATOM 858 O CYS A 63 -2.647 7.338 0.214 1.00 0.00 O ATOM 859 CB CYS A 63 -0.075 5.149 0.115 1.00 0.00 C ATOM 860 SG CYS A 63 0.019 3.344 -0.096 1.00 0.00 S ATOM 0 H CYS A 63 -2.775 4.698 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.855 5.568 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.214 5.611 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.877 5.509 0.505 1.00 0.00 H new ATOM 865 N LYS A 64 -0.642 7.966 1.031 1.00 0.00 N ATOM 866 CA LYS A 64 -0.858 9.390 0.783 1.00 0.00 C ATOM 867 C LYS A 64 -0.143 9.843 -0.493 1.00 0.00 C ATOM 868 O LYS A 64 0.529 9.049 -1.151 1.00 0.00 O ATOM 869 CB LYS A 64 -0.386 10.208 2.002 1.00 0.00 C ATOM 870 CG LYS A 64 0.923 10.975 1.806 1.00 0.00 C ATOM 871 CD LYS A 64 2.118 10.050 1.614 1.00 0.00 C ATOM 872 CE LYS A 64 2.604 9.472 2.932 1.00 0.00 C ATOM 873 NZ LYS A 64 4.038 9.070 2.863 1.00 0.00 N ATOM 0 H LYS A 64 0.261 7.744 1.451 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.924 9.561 0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.169 10.919 2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.269 9.532 2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.831 11.629 0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.098 11.615 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.844 9.238 0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.930 10.600 1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.471 10.209 3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.996 8.607 3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.348 8.727 3.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.153 8.312 2.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.615 9.889 2.586 1.00 0.00 H new ATOM 1021 N LEU A 75 3.033 4.769 -7.536 1.00 0.00 N ATOM 1022 CA LEU A 75 3.871 5.543 -6.628 1.00 0.00 C ATOM 1023 C LEU A 75 4.747 4.625 -5.783 1.00 0.00 C ATOM 1024 O LEU A 75 4.327 3.538 -5.386 1.00 0.00 O ATOM 1025 CB LEU A 75 3.021 6.420 -5.701 1.00 0.00 C ATOM 1026 CG LEU A 75 1.762 7.022 -6.331 1.00 0.00 C ATOM 1027 CD1 LEU A 75 0.604 6.036 -6.271 1.00 0.00 C ATOM 1028 CD2 LEU A 75 1.394 8.324 -5.635 1.00 0.00 C ATOM 0 HA LEU A 75 4.505 6.184 -7.241 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.724 5.824 -4.838 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.644 7.233 -5.328 1.00 0.00 H new ATOM 0 HG LEU A 75 1.970 7.236 -7.379 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.280 6.485 -6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.870 5.129 -6.814 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.392 5.787 -5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.497 8.741 -6.093 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.206 8.131 -4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.215 9.034 -5.734 1.00 0.00 H new ATOM 1040 N ILE A 76 5.965 5.074 -5.514 1.00 0.00 N ATOM 1041 CA ILE A 76 6.906 4.313 -4.703 1.00 0.00 C ATOM 1042 C ILE A 76 7.013 4.949 -3.324 1.00 0.00 C ATOM 1043 O ILE A 76 7.620 6.010 -3.168 1.00 0.00 O ATOM 1044 CB ILE A 76 8.305 4.259 -5.354 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.206 3.683 -6.771 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.254 3.429 -4.499 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.520 3.674 -7.523 1.00 0.00 C ATOM 0 H ILE A 76 6.327 5.967 -5.848 1.00 0.00 H new ATOM 0 HA ILE A 76 6.533 3.292 -4.621 1.00 0.00 H new ATOM 0 HB ILE A 76 8.703 5.272 -5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.825 2.663 -6.712 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.478 4.263 -7.338 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.237 3.399 -4.970 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.339 3.878 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.866 2.415 -4.405 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.368 3.252 -8.516 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.893 4.694 -7.615 1.00 0.00 H new ATOM 0 HD13 ILE A 76 10.246 3.069 -6.980 1.00 0.00 H new ATOM 1059 N ILE A 77 6.425 4.302 -2.325 1.00 0.00 N ATOM 1060 CA ILE A 77 6.433 4.845 -0.975 1.00 0.00 C ATOM 1061 C ILE A 77 6.783 3.807 0.081 1.00 0.00 C ATOM 1062 O ILE A 77 6.814 2.605 -0.186 1.00 0.00 O ATOM 1063 CB ILE A 77 5.067 5.460 -0.628 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.937 4.525 -1.101 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.950 6.856 -1.231 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.921 5.166 -2.028 1.00 0.00 C ATOM 0 H ILE A 77 5.941 3.409 -2.423 1.00 0.00 H new ATOM 0 HA ILE A 77 7.209 5.611 -0.966 1.00 0.00 H new ATOM 0 HB ILE A 77 4.976 5.566 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.382 3.670 -1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.415 4.139 -0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.979 7.281 -0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.740 7.492 -0.831 1.00 0.00 H new ATOM 0 HG23 ILE A 77 5.048 6.794 -2.315 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.167 4.430 -2.306 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.442 6.003 -1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.424 5.527 -2.925 1.00 0.00 H new ATOM 1078 N ASN A 78 7.039 4.301 1.286 1.00 0.00 N ATOM 1079 CA ASN A 78 7.388 3.462 2.423 1.00 0.00 C ATOM 1080 C ASN A 78 6.215 2.579 2.838 1.00 0.00 C ATOM 1081 O ASN A 78 5.067 2.849 2.483 1.00 0.00 O ATOM 1082 CB ASN A 78 7.806 4.349 3.597 1.00 0.00 C ATOM 1083 CG ASN A 78 8.595 3.588 4.647 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.151 2.526 4.370 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.662 4.136 5.854 1.00 0.00 N ATOM 0 H ASN A 78 7.010 5.298 1.502 1.00 0.00 H new ATOM 0 HA ASN A 78 8.214 2.813 2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.407 5.179 3.225 1.00 0.00 H new ATOM 0 HB3 ASN A 78 6.917 4.781 4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.190 3.675 6.595 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.186 5.018 6.041 1.00 0.00 H new ATOM 1092 N ALA A 79 6.511 1.523 3.589 1.00 0.00 N ATOM 1093 CA ALA A 79 5.477 0.610 4.061 1.00 0.00 C ATOM 1094 C ALA A 79 4.589 1.296 5.092 1.00 0.00 C ATOM 1095 O ALA A 79 3.400 0.997 5.200 1.00 0.00 O ATOM 1096 CB ALA A 79 6.100 -0.647 4.651 1.00 0.00 C ATOM 0 H ALA A 79 7.457 1.279 3.883 1.00 0.00 H new ATOM 0 HA ALA A 79 4.861 0.322 3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.312 -1.315 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.694 -1.151 3.889 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.741 -0.376 5.490 1.00 0.00 H new ATOM 1102 N ALA A 80 5.178 2.219 5.847 1.00 0.00 N ATOM 1103 CA ALA A 80 4.440 2.955 6.865 1.00 0.00 C ATOM 1104 C ALA A 80 3.523 3.985 6.223 1.00 0.00 C ATOM 1105 O ALA A 80 2.472 4.322 6.768 1.00 0.00 O ATOM 1106 CB ALA A 80 5.399 3.631 7.833 1.00 0.00 C ATOM 0 H ALA A 80 6.163 2.474 5.772 1.00 0.00 H new ATOM 0 HA ALA A 80 3.826 2.247 7.422 1.00 0.00 H new ATOM 0 HB1 ALA A 80 4.831 4.176 8.587 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.017 2.876 8.320 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.038 4.326 7.287 1.00 0.00 H new ATOM 1112 N ASN A 81 3.927 4.482 5.055 1.00 0.00 N ATOM 1113 CA ASN A 81 3.136 5.467 4.332 1.00 0.00 C ATOM 1114 C ASN A 81 1.805 4.868 3.902 1.00 0.00 C ATOM 1115 O ASN A 81 0.919 5.573 3.421 1.00 0.00 O ATOM 1116 CB ASN A 81 3.901 5.985 3.111 1.00 0.00 C ATOM 1117 CG ASN A 81 5.302 6.447 3.460 1.00 0.00 C ATOM 1118 OD1 ASN A 81 5.631 6.635 4.631 1.00 0.00 O ATOM 1119 ND2 ASN A 81 6.129 6.653 2.443 1.00 0.00 N ATOM 0 H ASN A 81 4.797 4.217 4.593 1.00 0.00 H new ATOM 0 HA ASN A 81 2.943 6.306 5.001 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.958 5.197 2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.349 6.812 2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 81 7.079 6.980 2.617 1.00 0.00 H new ATOM 0 HD22 ASN A 81 5.814 6.484 1.488 1.00 0.00 H new ATOM 1126 N CYS A 82 1.675 3.559 4.083 1.00 0.00 N ATOM 1127 CA CYS A 82 0.455 2.851 3.724 1.00 0.00 C ATOM 1128 C CYS A 82 -0.029 2.005 4.899 1.00 0.00 C ATOM 1129 O CYS A 82 0.484 0.912 5.135 1.00 0.00 O ATOM 1130 CB CYS A 82 0.706 1.955 2.507 1.00 0.00 C ATOM 1131 SG CYS A 82 1.542 2.796 1.124 1.00 0.00 S ATOM 0 H CYS A 82 2.404 2.965 4.478 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.313 3.583 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.308 1.101 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.248 1.562 2.156 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.016 2.510 5.635 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.546 1.789 6.791 1.00 0.00 C ATOM 1138 C GLN A 83 -2.859 1.083 6.461 1.00 0.00 C ATOM 1139 O GLN A 83 -3.763 1.668 5.864 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.746 2.748 7.973 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.493 2.938 8.812 1.00 0.00 C ATOM 1142 CD GLN A 83 -0.733 3.803 10.035 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -1.093 3.305 11.101 1.00 0.00 O ATOM 1144 NE2 GLN A 83 -0.532 5.107 9.886 1.00 0.00 N ATOM 0 H GLN A 83 -1.463 3.409 5.454 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.817 1.027 7.066 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.072 3.717 7.595 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.546 2.368 8.608 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.121 1.963 9.129 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.285 3.392 8.198 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -0.234 5.477 8.984 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -0.676 5.739 10.674 1.00 0.00 H new ATOM 1153 N THR A 84 -2.945 -0.187 6.860 1.00 0.00 N ATOM 1154 CA THR A 84 -4.135 -1.001 6.626 1.00 0.00 C ATOM 1155 C THR A 84 -5.402 -0.281 7.095 1.00 0.00 C ATOM 1156 O THR A 84 -5.427 0.279 8.191 1.00 0.00 O ATOM 1157 CB THR A 84 -4.038 -2.356 7.359 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.667 -2.762 7.461 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.827 -3.428 6.624 1.00 0.00 C ATOM 0 H THR A 84 -2.196 -0.676 7.351 1.00 0.00 H new ATOM 0 HA THR A 84 -4.192 -1.172 5.551 1.00 0.00 H new ATOM 0 HB THR A 84 -4.459 -2.232 8.357 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.614 -3.622 7.929 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.743 -4.373 7.160 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.875 -3.134 6.568 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.429 -3.546 5.616 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.474 -0.284 6.275 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.735 0.379 6.630 1.00 0.00 C ATOM 1169 C PRO A 85 -8.411 -0.272 7.837 1.00 0.00 C ATOM 1170 O PRO A 85 -8.380 -1.493 7.992 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.603 0.209 5.378 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.015 -0.954 4.653 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.542 -0.924 4.947 1.00 0.00 C ATOM 0 HA PRO A 85 -7.578 1.420 6.913 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.644 0.023 5.642 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.586 1.108 4.761 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.461 -1.890 4.990 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.201 -0.880 3.581 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.114 -1.926 4.961 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -5.994 -0.354 4.197 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.025 0.551 8.686 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.708 0.053 9.876 1.00 0.00 C ATOM 1183 C ALA A 86 -10.993 -0.678 9.504 1.00 0.00 C ATOM 1184 O ALA A 86 -11.861 -0.123 8.831 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.009 1.201 10.828 1.00 0.00 C ATOM 0 H ALA A 86 -9.063 1.564 8.571 1.00 0.00 H new ATOM 0 HA ALA A 86 -9.048 -0.657 10.375 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.519 0.817 11.712 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.077 1.680 11.126 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.648 1.930 10.329 1.00 0.00 H new ATOM 1191 N GLY A 87 -11.108 -1.928 9.946 1.00 0.00 N ATOM 1192 CA GLY A 87 -12.293 -2.712 9.650 1.00 0.00 C ATOM 1193 C GLY A 87 -12.047 -3.756 8.577 1.00 0.00 C ATOM 1194 O GLY A 87 -12.861 -4.661 8.387 1.00 0.00 O ATOM 0 H GLY A 87 -10.403 -2.410 10.503 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.635 -3.205 10.560 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -13.094 -2.046 9.328 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.925 -3.629 7.873 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.575 -4.568 6.812 1.00 0.00 C ATOM 1200 C LEU A 88 -10.530 -5.998 7.343 1.00 0.00 C ATOM 1201 O LEU A 88 -9.481 -6.390 7.897 1.00 0.00 O ATOM 1202 CB LEU A 88 -9.221 -4.195 6.200 1.00 0.00 C ATOM 1203 CG LEU A 88 -8.787 -5.049 5.006 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.253 -4.424 3.705 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -7.277 -5.232 5.003 1.00 0.00 C ATOM 1206 OXT LEU A 88 -11.544 -6.714 7.200 1.00 0.00 O ATOM 0 H LEU A 88 -10.243 -2.885 8.019 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.344 -4.511 6.041 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -9.258 -3.152 5.886 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.458 -4.268 6.975 1.00 0.00 H new ATOM 0 HG LEU A 88 -9.251 -6.031 5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -8.935 -5.046 2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.340 -4.347 3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -8.819 -3.429 3.603 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -6.986 -5.842 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -6.793 -4.258 4.936 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -6.969 -5.728 5.923 1.00 0.00 H new