USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=16 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 83 GLN : amide:sc= -0.465 K(o=-0.38,f=-7.2!) USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc= 0.0842 USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 58 GLN : amide:sc= -3.78! C(o=-3.8!,f=-4.5!) USER MOD Single : A 11 TYR OH : rot -168:sc= 0.795 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 68:sc= 0.0135 USER MOD Single : A 22 GLN :FLIP amide:sc= -1.2! F(o=-1.9,f=-1.2!) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.723 F(o=-5.1!,f=-0.72) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -1.16 F(o=-7.2!,f=-1.2) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0356 X(o=-0.036,f=0) USER MOD Single : A 51 SER OG : rot 88:sc= 0.891 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -169:sc= -0.944 (180deg=-1.42) USER MOD Single : A 78 ASN : amide:sc= -0.0763 K(o=-0.076,f=-1.8!) USER MOD Single : A 81 ASN :FLIP amide:sc= -14.6! C(o=-17!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.525 1.751 0.901 1.00 0.00 N ATOM 152 CA TYR A 11 -18.320 1.247 1.551 1.00 0.00 C ATOM 153 C TYR A 11 -17.108 2.100 1.193 1.00 0.00 C ATOM 154 O TYR A 11 -16.637 2.081 0.055 1.00 0.00 O ATOM 155 CB TYR A 11 -18.065 -0.212 1.149 1.00 0.00 C ATOM 156 CG TYR A 11 -16.705 -0.729 1.575 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.425 -0.987 2.912 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.701 -0.954 0.640 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.183 -1.453 3.304 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.458 -1.422 1.025 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.205 -1.669 2.358 1.00 0.00 C ATOM 162 OH TYR A 11 -12.968 -2.130 2.747 1.00 0.00 O ATOM 0 HA TYR A 11 -18.475 1.299 2.629 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.838 -0.842 1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.157 -0.303 0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.189 -0.821 3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.895 -0.760 -0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.981 -1.647 4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.689 -1.593 0.286 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.338 -2.047 2.001 1.00 0.00 H new ATOM 172 N THR A 12 -16.610 2.849 2.171 1.00 0.00 N ATOM 173 CA THR A 12 -15.446 3.701 1.962 1.00 0.00 C ATOM 174 C THR A 12 -14.238 3.177 2.733 1.00 0.00 C ATOM 175 O THR A 12 -14.271 3.105 3.961 1.00 0.00 O ATOM 176 CB THR A 12 -15.712 5.153 2.407 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.574 5.805 1.466 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.405 5.928 2.536 1.00 0.00 C ATOM 0 H THR A 12 -16.994 2.883 3.115 1.00 0.00 H new ATOM 0 HA THR A 12 -15.241 3.685 0.892 1.00 0.00 H new ATOM 0 HB THR A 12 -16.197 5.129 3.383 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.739 6.726 1.757 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.617 6.950 2.851 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.767 5.445 3.276 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.895 5.944 1.573 1.00 0.00 H new ATOM 186 N PRO A 13 -13.154 2.803 2.032 1.00 0.00 N ATOM 187 CA PRO A 13 -11.952 2.314 2.665 1.00 0.00 C ATOM 188 C PRO A 13 -10.913 3.417 2.825 1.00 0.00 C ATOM 189 O PRO A 13 -10.312 3.865 1.848 1.00 0.00 O ATOM 190 CB PRO A 13 -11.475 1.258 1.674 1.00 0.00 C ATOM 191 CG PRO A 13 -11.967 1.719 0.332 1.00 0.00 C ATOM 192 CD PRO A 13 -13.003 2.799 0.573 1.00 0.00 C ATOM 0 HA PRO A 13 -12.118 1.935 3.673 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.389 1.171 1.685 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.876 0.276 1.923 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.142 2.106 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.402 0.888 -0.223 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.669 3.767 0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.944 2.573 0.072 1.00 0.00 H new ATOM 200 N CYS A 14 -10.728 3.850 4.066 1.00 0.00 N ATOM 201 CA CYS A 14 -9.760 4.893 4.401 1.00 0.00 C ATOM 202 C CYS A 14 -10.247 6.264 3.945 1.00 0.00 C ATOM 203 O CYS A 14 -10.849 6.400 2.880 1.00 0.00 O ATOM 204 CB CYS A 14 -8.394 4.591 3.779 1.00 0.00 C ATOM 205 SG CYS A 14 -7.842 2.870 4.003 1.00 0.00 S ATOM 0 H CYS A 14 -11.243 3.490 4.869 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.656 4.906 5.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.435 4.813 2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.652 5.259 4.215 1.00 0.00 H new ATOM 210 N SER A 15 -9.981 7.274 4.767 1.00 0.00 N ATOM 211 CA SER A 15 -10.383 8.642 4.463 1.00 0.00 C ATOM 212 C SER A 15 -9.690 9.624 5.399 1.00 0.00 C ATOM 213 O SER A 15 -9.532 9.353 6.590 1.00 0.00 O ATOM 214 CB SER A 15 -11.900 8.795 4.580 1.00 0.00 C ATOM 215 OG SER A 15 -12.347 8.476 5.887 1.00 0.00 O ATOM 0 H SER A 15 -9.486 7.169 5.653 1.00 0.00 H new ATOM 0 HA SER A 15 -10.085 8.863 3.438 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.185 9.818 4.335 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.391 8.145 3.856 1.00 0.00 H new ATOM 0 HG SER A 15 -13.320 8.584 5.935 1.00 0.00 H new ATOM 221 N GLY A 16 -9.280 10.764 4.857 1.00 0.00 N ATOM 222 CA GLY A 16 -8.606 11.766 5.660 1.00 0.00 C ATOM 223 C GLY A 16 -7.103 11.572 5.694 1.00 0.00 C ATOM 224 O GLY A 16 -6.346 12.483 5.357 1.00 0.00 O ATOM 0 H GLY A 16 -9.402 11.013 3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.832 12.756 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.996 11.733 6.677 1.00 0.00 H new ATOM 228 N LEU A 17 -6.667 10.381 6.100 1.00 0.00 N ATOM 229 CA LEU A 17 -5.242 10.078 6.177 1.00 0.00 C ATOM 230 C LEU A 17 -4.669 9.785 4.795 1.00 0.00 C ATOM 231 O LEU A 17 -3.661 10.370 4.396 1.00 0.00 O ATOM 232 CB LEU A 17 -5.003 8.881 7.103 1.00 0.00 C ATOM 233 CG LEU A 17 -5.521 9.048 8.533 1.00 0.00 C ATOM 234 CD1 LEU A 17 -5.406 7.740 9.298 1.00 0.00 C ATOM 235 CD2 LEU A 17 -4.760 10.154 9.251 1.00 0.00 C ATOM 0 H LEU A 17 -7.278 9.614 6.379 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.734 10.953 6.582 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.475 8.002 6.663 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.932 8.681 7.143 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.573 9.328 8.486 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.779 7.878 10.313 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.995 6.972 8.796 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.362 7.430 9.334 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.142 10.258 10.267 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.700 9.903 9.286 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.892 11.094 8.715 1.00 0.00 H new ATOM 247 N TYR A 18 -5.317 8.880 4.065 1.00 0.00 N ATOM 248 CA TYR A 18 -4.865 8.521 2.724 1.00 0.00 C ATOM 249 C TYR A 18 -6.028 8.580 1.739 1.00 0.00 C ATOM 250 O TYR A 18 -5.889 9.068 0.619 1.00 0.00 O ATOM 251 CB TYR A 18 -4.240 7.118 2.740 1.00 0.00 C ATOM 252 CG TYR A 18 -3.283 6.904 3.894 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.180 7.731 4.074 1.00 0.00 C ATOM 254 CD2 TYR A 18 -3.494 5.886 4.815 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.314 7.547 5.135 1.00 0.00 C ATOM 256 CE2 TYR A 18 -2.634 5.697 5.881 1.00 0.00 C ATOM 257 CZ TYR A 18 -1.547 6.529 6.037 1.00 0.00 C ATOM 258 OH TYR A 18 -0.689 6.342 7.096 1.00 0.00 O ATOM 0 H TYR A 18 -6.152 8.385 4.378 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.108 9.236 2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.035 6.374 2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.710 6.953 1.802 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.997 8.531 3.372 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.344 5.231 4.696 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.460 8.196 5.258 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.814 4.901 6.588 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.996 5.584 7.636 1.00 0.00 H new ATOM 268 N GLY A 19 -7.172 8.073 2.180 1.00 0.00 N ATOM 269 CA GLY A 19 -8.379 8.099 1.369 1.00 0.00 C ATOM 270 C GLY A 19 -8.241 7.412 0.021 1.00 0.00 C ATOM 271 O GLY A 19 -9.105 7.575 -0.841 1.00 0.00 O ATOM 0 H GLY A 19 -7.288 7.639 3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.187 7.623 1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.672 9.136 1.207 1.00 0.00 H new ATOM 275 N THR A 20 -7.173 6.644 -0.174 1.00 0.00 N ATOM 276 CA THR A 20 -6.968 5.966 -1.449 1.00 0.00 C ATOM 277 C THR A 20 -6.671 4.481 -1.273 1.00 0.00 C ATOM 278 O THR A 20 -5.629 4.104 -0.736 1.00 0.00 O ATOM 279 CB THR A 20 -5.821 6.617 -2.248 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.113 7.999 -2.484 1.00 0.00 O ATOM 281 CG2 THR A 20 -5.613 5.907 -3.580 1.00 0.00 C ATOM 0 H THR A 20 -6.447 6.477 0.523 1.00 0.00 H new ATOM 0 HA THR A 20 -7.902 6.068 -2.001 1.00 0.00 H new ATOM 0 HB THR A 20 -4.907 6.530 -1.661 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.090 8.488 -1.635 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.799 6.385 -4.124 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.364 4.861 -3.400 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.527 5.966 -4.170 1.00 0.00 H new ATOM 289 N ALA A 21 -7.599 3.643 -1.732 1.00 0.00 N ATOM 290 CA ALA A 21 -7.432 2.192 -1.647 1.00 0.00 C ATOM 291 C ALA A 21 -6.587 1.682 -2.815 1.00 0.00 C ATOM 292 O ALA A 21 -6.672 2.218 -3.921 1.00 0.00 O ATOM 293 CB ALA A 21 -8.792 1.510 -1.634 1.00 0.00 C ATOM 0 H ALA A 21 -8.472 3.942 -2.166 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.912 1.952 -0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.657 0.430 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.364 1.855 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.331 1.755 -2.549 1.00 0.00 H new ATOM 299 N GLN A 22 -5.778 0.643 -2.575 1.00 0.00 N ATOM 300 CA GLN A 22 -4.920 0.091 -3.626 1.00 0.00 C ATOM 301 C GLN A 22 -4.134 -1.111 -3.115 1.00 0.00 C ATOM 302 O GLN A 22 -4.127 -1.398 -1.921 1.00 0.00 O ATOM 303 CB GLN A 22 -3.958 1.164 -4.166 1.00 0.00 C ATOM 304 CG GLN A 22 -3.291 2.005 -3.084 1.00 0.00 C ATOM 305 CD GLN A 22 -2.247 2.956 -3.640 1.00 0.00 C ATOM 306 OE1 GLN A 22 -2.449 3.405 -4.874 1.00 0.00 O flip ATOM 307 NE2 GLN A 22 -1.276 3.290 -2.964 1.00 0.00 N flip ATOM 0 H GLN A 22 -5.701 0.173 -1.673 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.564 -0.240 -4.441 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.185 0.677 -4.760 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.507 1.824 -4.837 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.052 2.578 -2.554 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.823 1.345 -2.354 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.160 2.921 -2.020 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.586 3.937 -3.347 1.00 0.00 H new ATOM 316 N CYS A 23 -3.468 -1.809 -4.031 1.00 0.00 N ATOM 317 CA CYS A 23 -2.681 -2.984 -3.674 1.00 0.00 C ATOM 318 C CYS A 23 -1.199 -2.635 -3.621 1.00 0.00 C ATOM 319 O CYS A 23 -0.670 -2.013 -4.542 1.00 0.00 O ATOM 320 CB CYS A 23 -2.912 -4.110 -4.686 1.00 0.00 C ATOM 321 SG CYS A 23 -4.668 -4.446 -5.043 1.00 0.00 S ATOM 0 H CYS A 23 -3.458 -1.581 -5.025 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.001 -3.323 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.406 -3.856 -5.617 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.448 -5.022 -4.310 1.00 0.00 H new ATOM 326 N CYS A 24 -0.529 -3.039 -2.545 1.00 0.00 N ATOM 327 CA CYS A 24 0.895 -2.749 -2.383 1.00 0.00 C ATOM 328 C CYS A 24 1.731 -4.022 -2.458 1.00 0.00 C ATOM 329 O CYS A 24 1.683 -4.863 -1.562 1.00 0.00 O ATOM 330 CB CYS A 24 1.140 -2.027 -1.055 1.00 0.00 C ATOM 331 SG CYS A 24 0.399 -0.363 -0.977 1.00 0.00 S ATOM 0 H CYS A 24 -0.945 -3.565 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 24 1.203 -2.099 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.738 -2.633 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.214 -1.945 -0.889 1.00 0.00 H new ATOM 336 N ALA A 25 2.499 -4.153 -3.539 1.00 0.00 N ATOM 337 CA ALA A 25 3.349 -5.319 -3.740 1.00 0.00 C ATOM 338 C ALA A 25 4.660 -5.168 -2.981 1.00 0.00 C ATOM 339 O ALA A 25 5.562 -4.450 -3.417 1.00 0.00 O ATOM 340 CB ALA A 25 3.611 -5.537 -5.222 1.00 0.00 C ATOM 0 H ALA A 25 2.548 -3.463 -4.289 1.00 0.00 H new ATOM 0 HA ALA A 25 2.829 -6.193 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.248 -6.412 -5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.665 -5.695 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.109 -4.660 -5.636 1.00 0.00 H new ATOM 346 N THR A 26 4.760 -5.848 -1.847 1.00 0.00 N ATOM 347 CA THR A 26 5.957 -5.783 -1.021 1.00 0.00 C ATOM 348 C THR A 26 7.136 -6.470 -1.696 1.00 0.00 C ATOM 349 O THR A 26 6.965 -7.275 -2.610 1.00 0.00 O ATOM 350 CB THR A 26 5.735 -6.433 0.356 1.00 0.00 C ATOM 351 OG1 THR A 26 5.458 -7.831 0.199 1.00 0.00 O ATOM 352 CG2 THR A 26 4.586 -5.766 1.096 1.00 0.00 C ATOM 0 H THR A 26 4.025 -6.452 -1.478 1.00 0.00 H new ATOM 0 HA THR A 26 6.178 -4.724 -0.887 1.00 0.00 H new ATOM 0 HB THR A 26 6.645 -6.304 0.942 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.320 -8.238 1.080 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.451 -6.245 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.811 -4.709 1.241 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.671 -5.865 0.512 1.00 0.00 H new ATOM 360 N ASP A 27 8.334 -6.138 -1.234 1.00 0.00 N ATOM 361 CA ASP A 27 9.556 -6.721 -1.772 1.00 0.00 C ATOM 362 C ASP A 27 9.851 -8.064 -1.108 1.00 0.00 C ATOM 363 O ASP A 27 9.080 -8.530 -0.268 1.00 0.00 O ATOM 364 CB ASP A 27 10.724 -5.759 -1.563 1.00 0.00 C ATOM 365 CG ASP A 27 10.818 -4.715 -2.657 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.468 -4.992 -3.688 1.00 0.00 O ATOM 367 OD2 ASP A 27 10.242 -3.621 -2.485 1.00 0.00 O ATOM 0 H ASP A 27 8.486 -5.464 -0.484 1.00 0.00 H new ATOM 0 HA ASP A 27 9.421 -6.892 -2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.613 -5.262 -0.599 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.655 -6.325 -1.524 1.00 0.00 H new ATOM 440 N ASP A 33 10.079 -0.608 0.659 1.00 0.00 N ATOM 441 CA ASP A 33 8.920 0.061 0.086 1.00 0.00 C ATOM 442 C ASP A 33 8.069 -0.944 -0.687 1.00 0.00 C ATOM 443 O ASP A 33 8.566 -1.993 -1.097 1.00 0.00 O ATOM 444 CB ASP A 33 9.365 1.191 -0.844 1.00 0.00 C ATOM 445 CG ASP A 33 10.249 2.203 -0.141 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.470 1.958 -0.042 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.721 3.240 0.312 1.00 0.00 O ATOM 0 HA ASP A 33 8.326 0.486 0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.904 0.769 -1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.486 1.696 -1.244 1.00 0.00 H new ATOM 452 N LEU A 34 6.790 -0.630 -0.888 1.00 0.00 N ATOM 453 CA LEU A 34 5.904 -1.533 -1.618 1.00 0.00 C ATOM 454 C LEU A 34 5.294 -0.820 -2.818 1.00 0.00 C ATOM 455 O LEU A 34 4.789 0.295 -2.698 1.00 0.00 O ATOM 456 CB LEU A 34 4.773 -2.085 -0.731 1.00 0.00 C ATOM 457 CG LEU A 34 4.893 -1.840 0.774 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.620 -2.297 1.485 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.103 -2.576 1.332 1.00 0.00 C ATOM 0 H LEU A 34 6.350 0.230 -0.561 1.00 0.00 H new ATOM 0 HA LEU A 34 6.514 -2.373 -1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.832 -1.652 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.707 -3.160 -0.896 1.00 0.00 H new ATOM 0 HG LEU A 34 5.025 -0.772 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.717 -2.118 2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.767 -1.738 1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.466 -3.361 1.308 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.177 -2.394 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.993 -3.645 1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.006 -2.217 0.839 1.00 0.00 H new ATOM 471 N ASP A 35 5.342 -1.470 -3.974 1.00 0.00 N ATOM 472 CA ASP A 35 4.783 -0.900 -5.193 1.00 0.00 C ATOM 473 C ASP A 35 3.262 -0.858 -5.101 1.00 0.00 C ATOM 474 O ASP A 35 2.588 -1.860 -5.338 1.00 0.00 O ATOM 475 CB ASP A 35 5.212 -1.725 -6.408 1.00 0.00 C ATOM 476 CG ASP A 35 6.719 -1.802 -6.551 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.305 -0.887 -7.168 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.315 -2.777 -6.047 1.00 0.00 O ATOM 0 H ASP A 35 5.762 -2.392 -4.093 1.00 0.00 H new ATOM 0 HA ASP A 35 5.159 0.117 -5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.806 -2.733 -6.321 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.786 -1.286 -7.310 1.00 0.00 H new ATOM 483 N CYS A 36 2.727 0.310 -4.763 1.00 0.00 N ATOM 484 CA CYS A 36 1.287 0.475 -4.618 1.00 0.00 C ATOM 485 C CYS A 36 0.653 1.053 -5.880 1.00 0.00 C ATOM 486 O CYS A 36 0.928 2.191 -6.262 1.00 0.00 O ATOM 487 CB CYS A 36 0.985 1.371 -3.414 1.00 0.00 C ATOM 488 SG CYS A 36 1.786 0.826 -1.868 1.00 0.00 S ATOM 0 H CYS A 36 3.269 1.155 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 36 0.851 -0.511 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.307 2.387 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.094 1.405 -3.260 1.00 0.00 H new ATOM 493 N ALA A 37 -0.202 0.256 -6.524 1.00 0.00 N ATOM 494 CA ALA A 37 -0.887 0.680 -7.737 1.00 0.00 C ATOM 495 C ALA A 37 -2.375 0.887 -7.470 1.00 0.00 C ATOM 496 O ALA A 37 -3.027 0.041 -6.859 1.00 0.00 O ATOM 497 CB ALA A 37 -0.682 -0.341 -8.846 1.00 0.00 C ATOM 0 H ALA A 37 -0.434 -0.690 -6.220 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.461 1.631 -8.058 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.200 -0.010 -9.746 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.383 -0.441 -9.056 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.082 -1.305 -8.531 1.00 0.00 H new ATOM 503 N ASN A 38 -2.906 2.012 -7.936 1.00 0.00 N ATOM 504 CA ASN A 38 -4.318 2.332 -7.736 1.00 0.00 C ATOM 505 C ASN A 38 -5.189 1.573 -8.739 1.00 0.00 C ATOM 506 O ASN A 38 -5.058 1.765 -9.947 1.00 0.00 O ATOM 507 CB ASN A 38 -4.551 3.844 -7.874 1.00 0.00 C ATOM 508 CG ASN A 38 -5.925 4.286 -7.395 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.950 3.484 -7.668 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.064 5.350 -6.791 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.383 2.718 -8.454 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.598 2.024 -6.728 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.787 4.376 -7.306 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.429 4.130 -8.919 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.253 5.938 -6.600 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.990 5.643 -6.481 1.00 0.00 H new ATOM 517 N PRO A 39 -6.087 0.693 -8.249 1.00 0.00 N ATOM 518 CA PRO A 39 -6.980 -0.081 -9.106 1.00 0.00 C ATOM 519 C PRO A 39 -8.275 0.665 -9.429 1.00 0.00 C ATOM 520 O PRO A 39 -9.152 0.788 -8.574 1.00 0.00 O ATOM 521 CB PRO A 39 -7.274 -1.313 -8.254 1.00 0.00 C ATOM 522 CG PRO A 39 -7.208 -0.831 -6.841 1.00 0.00 C ATOM 523 CD PRO A 39 -6.295 0.373 -6.823 1.00 0.00 C ATOM 0 HA PRO A 39 -6.535 -0.300 -10.077 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.256 -1.727 -8.484 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.545 -2.102 -8.436 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.201 -0.567 -6.478 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.826 -1.613 -6.185 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.749 1.208 -6.290 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.352 0.150 -6.323 1.00 0.00 H new ATOM 531 N PRO A 40 -8.419 1.177 -10.668 1.00 0.00 N ATOM 532 CA PRO A 40 -9.624 1.904 -11.074 1.00 0.00 C ATOM 533 C PRO A 40 -10.816 0.971 -11.260 1.00 0.00 C ATOM 534 O PRO A 40 -10.870 0.202 -12.220 1.00 0.00 O ATOM 535 CB PRO A 40 -9.225 2.535 -12.409 1.00 0.00 C ATOM 536 CG PRO A 40 -8.176 1.630 -12.953 1.00 0.00 C ATOM 537 CD PRO A 40 -7.429 1.094 -11.762 1.00 0.00 C ATOM 0 HA PRO A 40 -9.939 2.630 -10.325 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.077 2.605 -13.085 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.843 3.547 -12.271 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.621 0.820 -13.531 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.506 2.168 -13.623 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.096 0.069 -11.925 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.541 1.687 -11.545 1.00 0.00 H new ATOM 545 N ALA A 41 -11.772 1.059 -10.339 1.00 0.00 N ATOM 546 CA ALA A 41 -12.967 0.224 -10.384 1.00 0.00 C ATOM 547 C ALA A 41 -13.896 0.551 -9.222 1.00 0.00 C ATOM 548 O ALA A 41 -13.543 1.323 -8.331 1.00 0.00 O ATOM 549 CB ALA A 41 -12.589 -1.252 -10.350 1.00 0.00 C ATOM 0 H ALA A 41 -11.741 1.704 -9.549 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.490 0.431 -11.317 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.493 -1.860 -10.384 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.961 -1.487 -11.209 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.042 -1.466 -9.432 1.00 0.00 H new ATOM 555 N THR A 42 -15.084 -0.041 -9.239 1.00 0.00 N ATOM 556 CA THR A 42 -16.063 0.184 -8.184 1.00 0.00 C ATOM 557 C THR A 42 -15.974 -0.899 -7.111 1.00 0.00 C ATOM 558 O THR A 42 -16.643 -1.929 -7.195 1.00 0.00 O ATOM 559 CB THR A 42 -17.496 0.231 -8.752 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.449 0.198 -7.683 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.748 -0.932 -9.702 1.00 0.00 C ATOM 0 H THR A 42 -15.392 -0.680 -9.972 1.00 0.00 H new ATOM 0 HA THR A 42 -15.833 1.149 -7.732 1.00 0.00 H new ATOM 0 HB THR A 42 -17.608 1.161 -9.310 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.356 0.230 -8.052 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.766 -0.873 -10.087 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.043 -0.883 -10.532 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.616 -1.873 -9.168 1.00 0.00 H new ATOM 569 N LEU A 43 -15.138 -0.659 -6.104 1.00 0.00 N ATOM 570 CA LEU A 43 -14.960 -1.611 -5.014 1.00 0.00 C ATOM 571 C LEU A 43 -16.295 -1.879 -4.320 1.00 0.00 C ATOM 572 O LEU A 43 -16.728 -1.105 -3.466 1.00 0.00 O ATOM 573 CB LEU A 43 -13.938 -1.074 -3.999 1.00 0.00 C ATOM 574 CG LEU A 43 -12.719 -0.370 -4.606 1.00 0.00 C ATOM 575 CD1 LEU A 43 -11.918 0.334 -3.520 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.837 -1.360 -5.354 1.00 0.00 C ATOM 0 H LEU A 43 -14.574 0.187 -6.021 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.586 -2.547 -5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.445 -0.376 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.589 -1.905 -3.386 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.076 0.375 -5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.056 0.829 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.547 1.075 -3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.577 -0.398 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -10.979 -0.836 -5.776 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.490 -2.130 -4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.410 -1.823 -6.157 1.00 0.00 H new ATOM 588 N ALA A 44 -16.943 -2.979 -4.701 1.00 0.00 N ATOM 589 CA ALA A 44 -18.235 -3.352 -4.128 1.00 0.00 C ATOM 590 C ALA A 44 -18.174 -3.405 -2.606 1.00 0.00 C ATOM 591 O ALA A 44 -19.084 -2.933 -1.923 1.00 0.00 O ATOM 592 CB ALA A 44 -18.692 -4.692 -4.685 1.00 0.00 C ATOM 0 H ALA A 44 -16.593 -3.628 -5.405 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.958 -2.586 -4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.655 -4.957 -4.250 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.790 -4.621 -5.768 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.958 -5.459 -4.437 1.00 0.00 H new ATOM 598 N ASN A 45 -17.100 -3.981 -2.080 1.00 0.00 N ATOM 599 CA ASN A 45 -16.919 -4.088 -0.637 1.00 0.00 C ATOM 600 C ASN A 45 -15.466 -4.394 -0.293 1.00 0.00 C ATOM 601 O ASN A 45 -14.582 -4.279 -1.143 1.00 0.00 O ATOM 602 CB ASN A 45 -17.852 -5.159 -0.050 1.00 0.00 C ATOM 603 CG ASN A 45 -17.847 -6.456 -0.838 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.680 -6.860 -1.321 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.886 -7.097 -0.999 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.341 -4.381 -2.631 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.178 -3.127 -0.192 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.555 -5.365 0.978 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.868 -4.767 -0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.764 -6.751 -0.611 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.869 -7.974 -1.520 1.00 0.00 H new ATOM 612 N ALA A 46 -15.222 -4.784 0.954 1.00 0.00 N ATOM 613 CA ALA A 46 -13.873 -5.090 1.405 1.00 0.00 C ATOM 614 C ALA A 46 -13.346 -6.377 0.785 1.00 0.00 C ATOM 615 O ALA A 46 -12.300 -6.375 0.143 1.00 0.00 O ATOM 616 CB ALA A 46 -13.835 -5.178 2.922 1.00 0.00 C ATOM 0 H ALA A 46 -15.942 -4.895 1.668 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.222 -4.279 1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.820 -5.407 3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.147 -4.225 3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.511 -5.965 3.258 1.00 0.00 H new ATOM 622 N THR A 47 -14.072 -7.470 0.980 1.00 0.00 N ATOM 623 CA THR A 47 -13.668 -8.764 0.442 1.00 0.00 C ATOM 624 C THR A 47 -13.413 -8.691 -1.063 1.00 0.00 C ATOM 625 O THR A 47 -12.743 -9.553 -1.632 1.00 0.00 O ATOM 626 CB THR A 47 -14.731 -9.844 0.723 1.00 0.00 C ATOM 627 OG1 THR A 47 -15.022 -9.890 2.125 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.253 -11.212 0.259 1.00 0.00 C ATOM 0 H THR A 47 -14.945 -7.487 1.507 1.00 0.00 H new ATOM 0 HA THR A 47 -12.740 -9.036 0.945 1.00 0.00 H new ATOM 0 HB THR A 47 -15.633 -9.584 0.169 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.699 -10.577 2.296 1.00 0.00 H new ATOM 0 HG21 THR A 47 -15.021 -11.956 0.469 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.057 -11.185 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.338 -11.476 0.788 1.00 0.00 H new ATOM 636 N HIS A 48 -13.941 -7.653 -1.706 1.00 0.00 N ATOM 637 CA HIS A 48 -13.777 -7.491 -3.145 1.00 0.00 C ATOM 638 C HIS A 48 -12.378 -7.001 -3.498 1.00 0.00 C ATOM 639 O HIS A 48 -11.679 -7.640 -4.285 1.00 0.00 O ATOM 640 CB HIS A 48 -14.833 -6.534 -3.705 1.00 0.00 C ATOM 641 CG HIS A 48 -14.821 -6.434 -5.202 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.667 -7.164 -6.009 1.00 0.00 N ATOM 643 CD2 HIS A 48 -14.064 -5.680 -6.037 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.431 -6.866 -7.275 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.465 -5.969 -7.318 1.00 0.00 N ATOM 0 H HIS A 48 -14.483 -6.916 -1.255 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.913 -8.471 -3.603 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.819 -6.864 -3.379 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.673 -5.542 -3.282 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.291 -4.983 -5.749 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.942 -7.286 -8.129 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.078 -5.556 -8.167 1.00 0.00 H new ATOM 654 N PHE A 49 -11.961 -5.871 -2.928 1.00 0.00 N ATOM 655 CA PHE A 49 -10.635 -5.350 -3.227 1.00 0.00 C ATOM 656 C PHE A 49 -9.590 -6.071 -2.388 1.00 0.00 C ATOM 657 O PHE A 49 -8.394 -6.012 -2.674 1.00 0.00 O ATOM 658 CB PHE A 49 -10.565 -3.820 -3.097 1.00 0.00 C ATOM 659 CG PHE A 49 -10.411 -3.258 -1.716 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.234 -3.653 -0.678 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.454 -2.288 -1.476 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.102 -3.088 0.577 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.312 -1.725 -0.226 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.137 -2.123 0.801 1.00 0.00 C ATOM 0 H PHE A 49 -12.509 -5.313 -2.273 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.413 -5.554 -4.274 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.729 -3.467 -3.701 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.472 -3.402 -3.533 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -11.986 -4.409 -0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.809 -1.967 -2.280 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.752 -3.400 1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.556 -0.974 -0.053 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.031 -1.682 1.781 1.00 0.00 H new ATOM 674 N GLU A 50 -10.054 -6.745 -1.339 1.00 0.00 N ATOM 675 CA GLU A 50 -9.169 -7.526 -0.489 1.00 0.00 C ATOM 676 C GLU A 50 -8.633 -8.717 -1.278 1.00 0.00 C ATOM 677 O GLU A 50 -7.476 -9.108 -1.123 1.00 0.00 O ATOM 678 CB GLU A 50 -9.905 -8.027 0.757 1.00 0.00 C ATOM 679 CG GLU A 50 -9.799 -7.099 1.955 1.00 0.00 C ATOM 680 CD GLU A 50 -10.469 -7.668 3.191 1.00 0.00 C ATOM 681 OE1 GLU A 50 -11.706 -7.541 3.307 1.00 0.00 O ATOM 682 OE2 GLU A 50 -9.758 -8.242 4.041 1.00 0.00 O ATOM 0 H GLU A 50 -11.035 -6.764 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.345 -6.889 -0.168 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.958 -8.168 0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.508 -9.004 1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.748 -6.908 2.171 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.253 -6.139 1.709 1.00 0.00 H new ATOM 689 N SER A 51 -9.491 -9.289 -2.127 1.00 0.00 N ATOM 690 CA SER A 51 -9.108 -10.429 -2.950 1.00 0.00 C ATOM 691 C SER A 51 -8.388 -9.976 -4.218 1.00 0.00 C ATOM 692 O SER A 51 -7.493 -10.664 -4.709 1.00 0.00 O ATOM 693 CB SER A 51 -10.342 -11.252 -3.321 1.00 0.00 C ATOM 694 OG SER A 51 -11.001 -11.736 -2.163 1.00 0.00 O ATOM 0 H SER A 51 -10.454 -8.978 -2.259 1.00 0.00 H new ATOM 0 HA SER A 51 -8.424 -11.047 -2.369 1.00 0.00 H new ATOM 0 HB2 SER A 51 -11.029 -10.639 -3.905 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.047 -12.090 -3.952 1.00 0.00 H new ATOM 0 HG SER A 51 -11.650 -11.070 -1.854 1.00 0.00 H new ATOM 700 N THR A 52 -8.784 -8.819 -4.748 1.00 0.00 N ATOM 701 CA THR A 52 -8.168 -8.289 -5.962 1.00 0.00 C ATOM 702 C THR A 52 -6.666 -8.101 -5.764 1.00 0.00 C ATOM 703 O THR A 52 -5.887 -8.210 -6.710 1.00 0.00 O ATOM 704 CB THR A 52 -8.815 -6.955 -6.405 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.723 -6.823 -7.829 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.146 -5.753 -5.747 1.00 0.00 C ATOM 0 H THR A 52 -9.524 -8.235 -4.358 1.00 0.00 H new ATOM 0 HA THR A 52 -8.337 -9.019 -6.753 1.00 0.00 H new ATOM 0 HB THR A 52 -9.859 -6.976 -6.092 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.135 -5.978 -8.107 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.630 -4.837 -6.085 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.237 -5.833 -4.664 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.091 -5.728 -6.021 1.00 0.00 H new ATOM 714 N CYS A 53 -6.272 -7.816 -4.525 1.00 0.00 N ATOM 715 CA CYS A 53 -4.866 -7.628 -4.193 1.00 0.00 C ATOM 716 C CYS A 53 -4.210 -8.968 -3.883 1.00 0.00 C ATOM 717 O CYS A 53 -3.134 -9.279 -4.394 1.00 0.00 O ATOM 718 CB CYS A 53 -4.720 -6.688 -2.994 1.00 0.00 C ATOM 719 SG CYS A 53 -5.427 -5.028 -3.253 1.00 0.00 S ATOM 0 H CYS A 53 -6.909 -7.711 -3.735 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.368 -7.181 -5.053 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.201 -7.144 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.662 -6.586 -2.754 1.00 0.00 H new ATOM 724 N ALA A 54 -4.869 -9.759 -3.037 1.00 0.00 N ATOM 725 CA ALA A 54 -4.359 -11.070 -2.654 1.00 0.00 C ATOM 726 C ALA A 54 -4.221 -11.994 -3.860 1.00 0.00 C ATOM 727 O ALA A 54 -3.557 -13.028 -3.783 1.00 0.00 O ATOM 728 CB ALA A 54 -5.269 -11.701 -1.610 1.00 0.00 C ATOM 0 H ALA A 54 -5.759 -9.512 -2.604 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.365 -10.930 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.879 -12.680 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.309 -11.062 -0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.272 -11.814 -2.022 1.00 0.00 H new ATOM 734 N ALA A 55 -4.854 -11.620 -4.971 1.00 0.00 N ATOM 735 CA ALA A 55 -4.792 -12.420 -6.191 1.00 0.00 C ATOM 736 C ALA A 55 -3.348 -12.746 -6.551 1.00 0.00 C ATOM 737 O ALA A 55 -3.006 -13.901 -6.807 1.00 0.00 O ATOM 738 CB ALA A 55 -5.471 -11.693 -7.342 1.00 0.00 C ATOM 0 H ALA A 55 -5.414 -10.771 -5.051 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.321 -13.356 -6.010 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.415 -12.305 -8.242 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.516 -11.511 -7.092 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.969 -10.741 -7.518 1.00 0.00 H new ATOM 744 N ILE A 56 -2.505 -11.719 -6.567 1.00 0.00 N ATOM 745 CA ILE A 56 -1.092 -11.896 -6.884 1.00 0.00 C ATOM 746 C ILE A 56 -0.301 -12.224 -5.623 1.00 0.00 C ATOM 747 O ILE A 56 0.880 -12.566 -5.688 1.00 0.00 O ATOM 748 CB ILE A 56 -0.492 -10.639 -7.545 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.577 -9.442 -6.592 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.210 -10.340 -8.856 1.00 0.00 C ATOM 751 CD1 ILE A 56 0.027 -8.171 -7.152 1.00 0.00 C ATOM 0 H ILE A 56 -2.775 -10.756 -6.364 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.023 -12.723 -7.590 1.00 0.00 H new ATOM 0 HB ILE A 56 0.559 -10.825 -7.764 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -1.623 -9.259 -6.346 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.070 -9.694 -5.661 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.777 -9.450 -9.313 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.098 -11.187 -9.533 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.269 -10.169 -8.660 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.071 -7.369 -6.421 1.00 0.00 H new ATOM 0 HD12 ILE A 56 1.082 -8.335 -7.371 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.495 -7.893 -8.068 1.00 0.00 H new ATOM 763 N GLY A 57 -0.967 -12.119 -4.476 1.00 0.00 N ATOM 764 CA GLY A 57 -0.323 -12.407 -3.208 1.00 0.00 C ATOM 765 C GLY A 57 -0.066 -11.156 -2.391 1.00 0.00 C ATOM 766 O GLY A 57 0.933 -11.072 -1.675 1.00 0.00 O ATOM 0 H GLY A 57 -1.945 -11.838 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.948 -13.090 -2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.622 -12.918 -3.392 1.00 0.00 H new ATOM 770 N GLN A 58 -0.969 -10.183 -2.490 1.00 0.00 N ATOM 771 CA GLN A 58 -0.824 -8.930 -1.753 1.00 0.00 C ATOM 772 C GLN A 58 -2.033 -8.673 -0.856 1.00 0.00 C ATOM 773 O GLN A 58 -2.779 -9.593 -0.526 1.00 0.00 O ATOM 774 CB GLN A 58 -0.624 -7.761 -2.719 1.00 0.00 C ATOM 775 CG GLN A 58 0.665 -7.841 -3.525 1.00 0.00 C ATOM 776 CD GLN A 58 1.868 -8.230 -2.684 1.00 0.00 C ATOM 777 OE1 GLN A 58 2.252 -7.514 -1.758 1.00 0.00 O ATOM 778 NE2 GLN A 58 2.470 -9.369 -3.005 1.00 0.00 N ATOM 0 H GLN A 58 -1.806 -10.238 -3.071 1.00 0.00 H new ATOM 0 HA GLN A 58 0.057 -9.017 -1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.469 -7.722 -3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.630 -6.830 -2.153 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.540 -8.567 -4.328 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.854 -6.876 -3.995 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.118 -9.931 -3.780 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.284 -9.682 -2.477 1.00 0.00 H new ATOM 787 N ARG A 59 -2.217 -7.414 -0.461 1.00 0.00 N ATOM 788 CA ARG A 59 -3.328 -7.042 0.410 1.00 0.00 C ATOM 789 C ARG A 59 -3.785 -5.613 0.150 1.00 0.00 C ATOM 790 O ARG A 59 -3.056 -4.803 -0.422 1.00 0.00 O ATOM 791 CB ARG A 59 -2.917 -7.185 1.877 1.00 0.00 C ATOM 792 CG ARG A 59 -1.866 -6.177 2.311 1.00 0.00 C ATOM 793 CD ARG A 59 -0.462 -6.641 1.961 1.00 0.00 C ATOM 794 NE ARG A 59 -0.062 -7.808 2.743 1.00 0.00 N ATOM 795 CZ ARG A 59 1.068 -8.480 2.542 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.905 -8.112 1.581 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.361 -9.528 3.301 1.00 0.00 N ATOM 0 H ARG A 59 -1.613 -6.638 -0.730 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.158 -7.714 0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.800 -7.072 2.506 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.534 -8.192 2.043 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.062 -5.218 1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.938 -6.016 3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.414 -6.882 0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.243 -5.828 2.136 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.685 -8.126 3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.684 -7.310 0.991 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.770 -8.631 1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.720 -9.819 4.039 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.228 -10.043 3.147 1.00 0.00 H new ATOM 811 N ALA A 60 -5.004 -5.321 0.584 1.00 0.00 N ATOM 812 CA ALA A 60 -5.586 -3.993 0.426 1.00 0.00 C ATOM 813 C ALA A 60 -4.933 -3.002 1.388 1.00 0.00 C ATOM 814 O ALA A 60 -4.922 -3.220 2.600 1.00 0.00 O ATOM 815 CB ALA A 60 -7.091 -4.046 0.653 1.00 0.00 C ATOM 0 H ALA A 60 -5.614 -5.991 1.052 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.400 -3.652 -0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.513 -3.048 0.532 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.545 -4.722 -0.072 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.294 -4.406 1.662 1.00 0.00 H new ATOM 821 N ARG A 61 -4.392 -1.914 0.843 1.00 0.00 N ATOM 822 CA ARG A 61 -3.729 -0.897 1.654 1.00 0.00 C ATOM 823 C ARG A 61 -4.244 0.502 1.316 1.00 0.00 C ATOM 824 O ARG A 61 -5.142 0.665 0.490 1.00 0.00 O ATOM 825 CB ARG A 61 -2.218 -0.943 1.419 1.00 0.00 C ATOM 826 CG ARG A 61 -1.613 -2.323 1.606 1.00 0.00 C ATOM 827 CD ARG A 61 -1.366 -2.636 3.069 1.00 0.00 C ATOM 828 NE ARG A 61 -0.102 -2.081 3.548 1.00 0.00 N ATOM 829 CZ ARG A 61 0.383 -2.297 4.768 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.318 -2.996 5.654 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.565 -1.805 5.108 1.00 0.00 N ATOM 0 H ARG A 61 -4.400 -1.715 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.950 -1.109 2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.006 -0.597 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.732 -0.247 2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.280 -3.073 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.673 -2.385 1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.185 -2.237 3.667 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.363 -3.717 3.212 1.00 0.00 H new ATOM 0 HE ARG A 61 0.439 -1.495 2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.232 -3.370 5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.058 -3.159 6.588 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.104 -1.260 4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.936 -1.971 6.043 1.00 0.00 H new ATOM 845 N CYS A 62 -3.661 1.506 1.967 1.00 0.00 N ATOM 846 CA CYS A 62 -4.026 2.904 1.741 1.00 0.00 C ATOM 847 C CYS A 62 -2.809 3.799 1.991 1.00 0.00 C ATOM 848 O CYS A 62 -2.308 3.856 3.111 1.00 0.00 O ATOM 849 CB CYS A 62 -5.174 3.324 2.662 1.00 0.00 C ATOM 850 SG CYS A 62 -6.755 2.485 2.334 1.00 0.00 S ATOM 0 H CYS A 62 -2.926 1.376 2.662 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.357 3.013 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.883 3.131 3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.322 4.400 2.568 1.00 0.00 H new ATOM 855 N CYS A 63 -2.340 4.504 0.959 1.00 0.00 N ATOM 856 CA CYS A 63 -1.164 5.363 1.103 1.00 0.00 C ATOM 857 C CYS A 63 -1.462 6.791 0.660 1.00 0.00 C ATOM 858 O CYS A 63 -2.470 7.047 0.002 1.00 0.00 O ATOM 859 CB CYS A 63 -0.008 4.796 0.282 1.00 0.00 C ATOM 860 SG CYS A 63 -0.098 2.997 0.016 1.00 0.00 S ATOM 0 H CYS A 63 -2.751 4.498 0.025 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.889 5.388 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 63 0.015 5.295 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.930 5.032 0.784 1.00 0.00 H new ATOM 865 N LYS A 64 -0.578 7.722 1.022 1.00 0.00 N ATOM 866 CA LYS A 64 -0.765 9.127 0.648 1.00 0.00 C ATOM 867 C LYS A 64 -0.041 9.456 -0.663 1.00 0.00 C ATOM 868 O LYS A 64 0.643 8.604 -1.230 1.00 0.00 O ATOM 869 CB LYS A 64 -0.307 10.055 1.791 1.00 0.00 C ATOM 870 CG LYS A 64 0.928 10.906 1.496 1.00 0.00 C ATOM 871 CD LYS A 64 2.200 10.075 1.456 1.00 0.00 C ATOM 872 CE LYS A 64 2.639 9.671 2.849 1.00 0.00 C ATOM 873 NZ LYS A 64 3.993 9.045 2.849 1.00 0.00 N ATOM 0 H LYS A 64 0.264 7.534 1.566 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.829 9.295 0.480 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.132 10.720 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.104 9.445 2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.798 11.414 0.541 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.025 11.680 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.035 9.183 0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.994 10.645 0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.645 10.548 3.496 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.916 8.971 3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.178 8.617 3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.035 8.309 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.711 9.771 2.653 1.00 0.00 H new ATOM 1021 N LEU A 75 2.724 4.487 -7.244 1.00 0.00 N ATOM 1022 CA LEU A 75 3.728 5.298 -6.566 1.00 0.00 C ATOM 1023 C LEU A 75 4.676 4.431 -5.742 1.00 0.00 C ATOM 1024 O LEU A 75 4.355 3.294 -5.395 1.00 0.00 O ATOM 1025 CB LEU A 75 3.058 6.328 -5.652 1.00 0.00 C ATOM 1026 CG LEU A 75 1.991 7.198 -6.323 1.00 0.00 C ATOM 1027 CD1 LEU A 75 1.260 8.037 -5.285 1.00 0.00 C ATOM 1028 CD2 LEU A 75 2.621 8.091 -7.382 1.00 0.00 C ATOM 0 HA LEU A 75 4.305 5.814 -7.333 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.601 5.803 -4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.828 6.979 -5.239 1.00 0.00 H new ATOM 0 HG LEU A 75 1.268 6.544 -6.810 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.505 8.649 -5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.778 7.381 -4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 75 1.973 8.683 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.849 8.702 -7.849 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.364 8.738 -6.917 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.102 7.473 -8.140 1.00 0.00 H new ATOM 1040 N ILE A 76 5.844 4.984 -5.438 1.00 0.00 N ATOM 1041 CA ILE A 76 6.846 4.291 -4.639 1.00 0.00 C ATOM 1042 C ILE A 76 6.943 4.951 -3.272 1.00 0.00 C ATOM 1043 O ILE A 76 7.576 5.995 -3.123 1.00 0.00 O ATOM 1044 CB ILE A 76 8.234 4.315 -5.316 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.144 3.721 -6.724 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.247 3.551 -4.472 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.435 3.816 -7.512 1.00 0.00 C ATOM 0 H ILE A 76 6.122 5.919 -5.736 1.00 0.00 H new ATOM 0 HA ILE A 76 6.537 3.250 -4.540 1.00 0.00 H new ATOM 0 HB ILE A 76 8.569 5.349 -5.399 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.852 2.674 -6.648 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.355 4.233 -7.274 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.221 3.576 -4.961 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.323 4.013 -3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.923 2.516 -4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.293 3.375 -8.498 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.719 4.863 -7.620 1.00 0.00 H new ATOM 0 HD13 ILE A 76 10.223 3.279 -6.985 1.00 0.00 H new ATOM 1059 N ILE A 77 6.312 4.341 -2.277 1.00 0.00 N ATOM 1060 CA ILE A 77 6.304 4.906 -0.936 1.00 0.00 C ATOM 1061 C ILE A 77 6.710 3.896 0.129 1.00 0.00 C ATOM 1062 O ILE A 77 6.759 2.692 -0.118 1.00 0.00 O ATOM 1063 CB ILE A 77 4.914 5.475 -0.594 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.814 4.535 -1.132 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.777 6.889 -1.148 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.719 5.221 -1.929 1.00 0.00 C ATOM 0 H ILE A 77 5.803 3.462 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 77 7.044 5.707 -0.936 1.00 0.00 H new ATOM 0 HB ILE A 77 4.798 5.534 0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.280 3.777 -1.761 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.358 4.014 -0.290 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.791 7.283 -0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.543 7.528 -0.709 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.899 6.869 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.994 4.479 -2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.220 5.959 -1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.156 5.718 -2.795 1.00 0.00 H new ATOM 1078 N ASN A 78 6.996 4.414 1.319 1.00 0.00 N ATOM 1079 CA ASN A 78 7.412 3.592 2.447 1.00 0.00 C ATOM 1080 C ASN A 78 6.251 2.752 2.971 1.00 0.00 C ATOM 1081 O ASN A 78 5.084 3.102 2.788 1.00 0.00 O ATOM 1082 CB ASN A 78 7.957 4.487 3.562 1.00 0.00 C ATOM 1083 CG ASN A 78 8.856 3.733 4.523 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.454 2.719 4.165 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.965 4.230 5.749 1.00 0.00 N ATOM 0 H ASN A 78 6.946 5.411 1.527 1.00 0.00 H new ATOM 0 HA ASN A 78 8.195 2.913 2.109 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.514 5.314 3.121 1.00 0.00 H new ATOM 0 HB3 ASN A 78 7.124 4.923 4.114 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.562 3.769 6.435 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.452 5.073 6.005 1.00 0.00 H new ATOM 1092 N ALA A 79 6.582 1.642 3.626 1.00 0.00 N ATOM 1093 CA ALA A 79 5.575 0.746 4.180 1.00 0.00 C ATOM 1094 C ALA A 79 4.815 1.413 5.319 1.00 0.00 C ATOM 1095 O ALA A 79 3.780 0.915 5.763 1.00 0.00 O ATOM 1096 CB ALA A 79 6.220 -0.543 4.663 1.00 0.00 C ATOM 0 H ALA A 79 7.544 1.342 3.786 1.00 0.00 H new ATOM 0 HA ALA A 79 4.864 0.510 3.389 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.454 -1.201 5.074 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.714 -1.038 3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.955 -0.315 5.435 1.00 0.00 H new ATOM 1102 N ALA A 80 5.337 2.539 5.793 1.00 0.00 N ATOM 1103 CA ALA A 80 4.704 3.273 6.880 1.00 0.00 C ATOM 1104 C ALA A 80 3.569 4.146 6.362 1.00 0.00 C ATOM 1105 O ALA A 80 2.649 4.487 7.106 1.00 0.00 O ATOM 1106 CB ALA A 80 5.729 4.119 7.618 1.00 0.00 C ATOM 0 H ALA A 80 6.196 2.962 5.441 1.00 0.00 H new ATOM 0 HA ALA A 80 4.283 2.548 7.576 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.239 4.661 8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.504 3.473 8.031 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.180 4.830 6.926 1.00 0.00 H new ATOM 1112 N ASN A 81 3.637 4.507 5.083 1.00 0.00 N ATOM 1113 CA ASN A 81 2.606 5.340 4.481 1.00 0.00 C ATOM 1114 C ASN A 81 1.340 4.542 4.220 1.00 0.00 C ATOM 1115 O ASN A 81 0.237 5.084 4.257 1.00 0.00 O ATOM 1116 CB ASN A 81 3.084 5.965 3.164 1.00 0.00 C ATOM 1117 CG ASN A 81 1.971 6.684 2.443 1.00 0.00 C ATOM 1118 OD1 ASN A 81 1.000 7.178 3.207 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 1.986 6.805 1.218 1.00 0.00 N flip ATOM 0 H ASN A 81 4.390 4.237 4.450 1.00 0.00 H new ATOM 0 HA ASN A 81 2.391 6.137 5.193 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.895 6.664 3.368 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.490 5.186 2.519 1.00 0.00 H new ATOM 0 HD21 ASN A 81 2.753 6.408 0.676 1.00 0.00 H new ATOM 0 HD22 ASN A 81 1.231 7.302 0.745 1.00 0.00 H new ATOM 1126 N CYS A 82 1.487 3.254 3.970 1.00 0.00 N ATOM 1127 CA CYS A 82 0.333 2.430 3.681 1.00 0.00 C ATOM 1128 C CYS A 82 -0.089 1.630 4.911 1.00 0.00 C ATOM 1129 O CYS A 82 0.497 0.593 5.217 1.00 0.00 O ATOM 1130 CB CYS A 82 0.649 1.475 2.528 1.00 0.00 C ATOM 1131 SG CYS A 82 1.453 2.274 1.102 1.00 0.00 S ATOM 0 H CYS A 82 2.381 2.763 3.961 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.490 3.085 3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.295 0.678 2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.277 1.006 2.194 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.102 2.120 5.614 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.608 1.437 6.801 1.00 0.00 C ATOM 1138 C GLN A 83 -2.917 0.723 6.492 1.00 0.00 C ATOM 1139 O GLN A 83 -3.787 1.253 5.801 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.806 2.441 7.960 1.00 0.00 C ATOM 1141 CG GLN A 83 -2.721 1.939 9.068 1.00 0.00 C ATOM 1142 CD GLN A 83 -2.111 0.799 9.862 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -2.297 -0.373 9.537 1.00 0.00 O ATOM 1144 NE2 GLN A 83 -1.375 1.138 10.915 1.00 0.00 N ATOM 0 H GLN A 83 -1.590 2.986 5.385 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.872 0.693 7.107 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.833 2.682 8.388 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.215 3.368 7.558 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -2.953 2.763 9.743 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -3.664 1.609 8.633 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -1.245 2.122 11.151 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -0.940 0.414 11.487 1.00 0.00 H new ATOM 1153 N THR A 84 -3.036 -0.490 7.019 1.00 0.00 N ATOM 1154 CA THR A 84 -4.225 -1.311 6.819 1.00 0.00 C ATOM 1155 C THR A 84 -5.496 -0.541 7.188 1.00 0.00 C ATOM 1156 O THR A 84 -5.566 0.062 8.258 1.00 0.00 O ATOM 1157 CB THR A 84 -4.163 -2.602 7.656 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.799 -2.983 7.869 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.900 -3.734 6.956 1.00 0.00 C ATOM 0 H THR A 84 -2.317 -0.930 7.593 1.00 0.00 H new ATOM 0 HA THR A 84 -4.254 -1.572 5.761 1.00 0.00 H new ATOM 0 HB THR A 84 -4.643 -2.409 8.615 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.768 -3.804 8.403 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.843 -4.636 7.565 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.945 -3.456 6.815 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.441 -3.922 5.985 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.522 -0.551 6.309 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.781 0.159 6.565 1.00 0.00 C ATOM 1169 C PRO A 85 -8.471 -0.314 7.841 1.00 0.00 C ATOM 1170 O PRO A 85 -8.435 -1.497 8.178 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.649 -0.165 5.342 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.004 -1.339 4.690 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.540 -1.245 5.007 1.00 0.00 C ATOM 0 HA PRO A 85 -7.611 1.226 6.709 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.673 -0.395 5.638 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.697 0.684 4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.424 -2.272 5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.170 -1.326 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.077 -2.230 5.069 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -5.998 -0.685 4.245 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.104 0.623 8.548 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.808 0.306 9.784 1.00 0.00 C ATOM 1183 C ALA A 86 -11.061 -0.517 9.499 1.00 0.00 C ATOM 1184 O ALA A 86 -11.870 -0.155 8.643 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.172 1.585 10.523 1.00 0.00 C ATOM 0 H ALA A 86 -9.142 1.607 8.283 1.00 0.00 H new ATOM 0 HA ALA A 86 -9.146 -0.289 10.414 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.698 1.336 11.445 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.264 2.138 10.761 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.816 2.199 9.893 1.00 0.00 H new ATOM 1191 N GLY A 87 -11.217 -1.623 10.219 1.00 0.00 N ATOM 1192 CA GLY A 87 -12.372 -2.480 10.024 1.00 0.00 C ATOM 1193 C GLY A 87 -12.093 -3.619 9.059 1.00 0.00 C ATOM 1194 O GLY A 87 -12.827 -4.606 9.026 1.00 0.00 O ATOM 0 H GLY A 87 -10.564 -1.941 10.935 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.683 -2.890 10.985 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -13.203 -1.884 9.647 1.00 0.00 H new ATOM 1198 N LEU A 88 -11.027 -3.479 8.271 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.648 -4.504 7.306 1.00 0.00 C ATOM 1200 C LEU A 88 -9.679 -5.504 7.929 1.00 0.00 C ATOM 1201 O LEU A 88 -8.540 -5.103 8.252 1.00 0.00 O ATOM 1202 CB LEU A 88 -10.028 -3.865 6.068 1.00 0.00 C ATOM 1203 CG LEU A 88 -9.514 -4.848 5.031 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.792 -4.286 3.671 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -8.026 -5.109 5.212 1.00 0.00 C ATOM 1206 OXT LEU A 88 -10.068 -6.680 8.089 1.00 0.00 O ATOM 0 H LEU A 88 -10.412 -2.665 8.284 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.548 -5.041 7.008 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -10.771 -3.220 5.599 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -9.203 -3.225 6.382 1.00 0.00 H new ATOM 0 HG LEU A 88 -10.024 -5.804 5.150 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -9.430 -4.978 2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.866 -4.142 3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -9.283 -3.328 3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -7.686 -5.816 4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -7.477 -4.173 5.107 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -7.847 -5.525 6.204 1.00 0.00 H new