USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=17 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+ -167:sc= -2.91 (180deg=-1.53) USER MOD Set 1.2: A 81 ASN :FLIP amide:sc= -4.78! C(o=-12!,f=-7.7!) USER MOD Single : A 11 TYR OH : rot -163:sc= 0.766 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 150:sc= -0.0916 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -1.17 F(o=-3.3!,f=-1.2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.483 F(o=-4.2!,f=-0.48) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -1.01 F(o=-7.7!,f=-1) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0197 X(o=-0.02,f=0) USER MOD Single : A 51 SER OG : rot 87:sc= 0.933 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -4.14! C(o=-4.1!,f=-5.3!) USER MOD Single : A 78 ASN : amide:sc= -0.0643 K(o=-0.064,f=-2.8!) USER MOD Single : A 83 GLN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.178 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.540 1.528 0.959 1.00 0.00 N ATOM 152 CA TYR A 11 -18.316 1.082 1.613 1.00 0.00 C ATOM 153 C TYR A 11 -17.113 1.896 1.150 1.00 0.00 C ATOM 154 O TYR A 11 -16.663 1.770 0.010 1.00 0.00 O ATOM 155 CB TYR A 11 -18.069 -0.407 1.332 1.00 0.00 C ATOM 156 CG TYR A 11 -16.685 -0.880 1.734 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.348 -1.048 3.072 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.716 -1.155 0.774 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.085 -1.475 3.443 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.451 -1.583 1.137 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.142 -1.741 2.473 1.00 0.00 C ATOM 162 OH TYR A 11 -12.887 -2.165 2.840 1.00 0.00 O ATOM 0 HA TYR A 11 -18.442 1.231 2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.814 -0.997 1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.214 -0.596 0.268 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.084 -0.842 3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.955 -1.032 -0.272 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.839 -1.599 4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.710 -1.792 0.380 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.268 -2.044 2.090 1.00 0.00 H new ATOM 172 N THR A 12 -16.598 2.734 2.044 1.00 0.00 N ATOM 173 CA THR A 12 -15.436 3.556 1.742 1.00 0.00 C ATOM 174 C THR A 12 -14.218 3.068 2.520 1.00 0.00 C ATOM 175 O THR A 12 -14.241 3.040 3.750 1.00 0.00 O ATOM 176 CB THR A 12 -15.675 5.038 2.088 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.550 5.634 1.123 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.356 5.803 2.132 1.00 0.00 C ATOM 0 H THR A 12 -16.970 2.860 2.985 1.00 0.00 H new ATOM 0 HA THR A 12 -15.259 3.468 0.670 1.00 0.00 H new ATOM 0 HB THR A 12 -16.139 5.088 3.073 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.697 6.575 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.549 6.847 2.378 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.707 5.365 2.890 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.868 5.744 1.159 1.00 0.00 H new ATOM 186 N PRO A 13 -13.135 2.677 1.826 1.00 0.00 N ATOM 187 CA PRO A 13 -11.930 2.215 2.473 1.00 0.00 C ATOM 188 C PRO A 13 -10.910 3.332 2.632 1.00 0.00 C ATOM 189 O PRO A 13 -10.297 3.775 1.659 1.00 0.00 O ATOM 190 CB PRO A 13 -11.427 1.152 1.500 1.00 0.00 C ATOM 191 CG PRO A 13 -11.937 1.568 0.150 1.00 0.00 C ATOM 192 CD PRO A 13 -12.989 2.635 0.368 1.00 0.00 C ATOM 0 HA PRO A 13 -12.101 1.846 3.484 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.338 1.097 1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.798 0.164 1.772 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.123 1.952 -0.465 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.361 0.714 -0.379 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.673 3.598 -0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.928 2.379 -0.122 1.00 0.00 H new ATOM 200 N CYS A 14 -10.751 3.783 3.871 1.00 0.00 N ATOM 201 CA CYS A 14 -9.800 4.840 4.209 1.00 0.00 C ATOM 202 C CYS A 14 -10.286 6.197 3.711 1.00 0.00 C ATOM 203 O CYS A 14 -10.816 6.313 2.606 1.00 0.00 O ATOM 204 CB CYS A 14 -8.417 4.532 3.631 1.00 0.00 C ATOM 205 SG CYS A 14 -7.851 2.826 3.925 1.00 0.00 S ATOM 0 H CYS A 14 -11.276 3.428 4.670 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.724 4.880 5.296 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.434 4.718 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.693 5.223 4.062 1.00 0.00 H new ATOM 210 N SER A 15 -10.100 7.220 4.539 1.00 0.00 N ATOM 211 CA SER A 15 -10.514 8.575 4.196 1.00 0.00 C ATOM 212 C SER A 15 -9.821 9.595 5.091 1.00 0.00 C ATOM 213 O SER A 15 -9.645 9.367 6.287 1.00 0.00 O ATOM 214 CB SER A 15 -12.032 8.719 4.321 1.00 0.00 C ATOM 215 OG SER A 15 -12.465 8.431 5.639 1.00 0.00 O ATOM 0 H SER A 15 -9.663 7.135 5.457 1.00 0.00 H new ATOM 0 HA SER A 15 -10.224 8.765 3.162 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.328 9.733 4.051 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.523 8.046 3.618 1.00 0.00 H new ATOM 0 HG SER A 15 -13.438 8.532 5.693 1.00 0.00 H new ATOM 221 N GLY A 16 -9.430 10.721 4.503 1.00 0.00 N ATOM 222 CA GLY A 16 -8.759 11.761 5.261 1.00 0.00 C ATOM 223 C GLY A 16 -7.270 11.509 5.397 1.00 0.00 C ATOM 224 O GLY A 16 -6.456 12.364 5.048 1.00 0.00 O ATOM 0 H GLY A 16 -9.566 10.932 3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.919 12.723 4.773 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.205 11.829 6.253 1.00 0.00 H new ATOM 228 N LEU A 17 -6.913 10.334 5.908 1.00 0.00 N ATOM 229 CA LEU A 17 -5.512 9.971 6.088 1.00 0.00 C ATOM 230 C LEU A 17 -4.869 9.603 4.754 1.00 0.00 C ATOM 231 O LEU A 17 -3.799 10.107 4.413 1.00 0.00 O ATOM 232 CB LEU A 17 -5.386 8.804 7.073 1.00 0.00 C ATOM 233 CG LEU A 17 -5.998 9.052 8.455 1.00 0.00 C ATOM 234 CD1 LEU A 17 -5.919 7.795 9.307 1.00 0.00 C ATOM 235 CD2 LEU A 17 -5.299 10.211 9.150 1.00 0.00 C ATOM 0 H LEU A 17 -7.575 9.617 6.205 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.988 10.836 6.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.861 7.926 6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.330 8.566 7.198 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.048 9.313 8.323 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.359 7.990 10.285 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.466 6.989 8.818 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.876 7.504 9.430 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.748 10.372 10.130 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.241 9.979 9.269 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.407 11.114 8.549 1.00 0.00 H new ATOM 247 N TYR A 18 -5.525 8.723 4.001 1.00 0.00 N ATOM 248 CA TYR A 18 -5.008 8.301 2.703 1.00 0.00 C ATOM 249 C TYR A 18 -6.073 8.460 1.625 1.00 0.00 C ATOM 250 O TYR A 18 -5.793 8.918 0.516 1.00 0.00 O ATOM 251 CB TYR A 18 -4.544 6.841 2.776 1.00 0.00 C ATOM 252 CG TYR A 18 -3.657 6.555 3.971 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.345 7.016 4.025 1.00 0.00 C ATOM 254 CD2 TYR A 18 -4.141 5.832 5.054 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.546 6.763 5.123 1.00 0.00 C ATOM 256 CE2 TYR A 18 -3.346 5.574 6.153 1.00 0.00 C ATOM 257 CZ TYR A 18 -2.050 6.041 6.184 1.00 0.00 C ATOM 258 OH TYR A 18 -1.255 5.793 7.279 1.00 0.00 O ATOM 0 H TYR A 18 -6.410 8.291 4.266 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.159 8.933 2.443 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.418 6.191 2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.003 6.592 1.863 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.945 7.580 3.195 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.157 5.465 5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.530 7.129 5.150 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.738 5.008 6.985 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.814 5.726 8.081 1.00 0.00 H new ATOM 268 N GLY A 19 -7.293 8.079 1.973 1.00 0.00 N ATOM 269 CA GLY A 19 -8.416 8.201 1.060 1.00 0.00 C ATOM 270 C GLY A 19 -8.236 7.451 -0.249 1.00 0.00 C ATOM 271 O GLY A 19 -9.084 7.551 -1.137 1.00 0.00 O ATOM 0 H GLY A 19 -7.529 7.682 2.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.315 7.834 1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.580 9.256 0.842 1.00 0.00 H new ATOM 275 N THR A 20 -7.148 6.695 -0.382 1.00 0.00 N ATOM 276 CA THR A 20 -6.895 5.956 -1.614 1.00 0.00 C ATOM 277 C THR A 20 -6.586 4.487 -1.351 1.00 0.00 C ATOM 278 O THR A 20 -5.537 4.151 -0.801 1.00 0.00 O ATOM 279 CB THR A 20 -5.729 6.576 -2.410 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.029 7.938 -2.739 1.00 0.00 O ATOM 281 CG2 THR A 20 -5.467 5.789 -3.688 1.00 0.00 C ATOM 0 H THR A 20 -6.436 6.579 0.339 1.00 0.00 H new ATOM 0 HA THR A 20 -7.812 6.020 -2.199 1.00 0.00 H new ATOM 0 HB THR A 20 -4.835 6.540 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.283 8.325 -3.243 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.640 6.245 -4.233 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.212 4.760 -3.436 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.361 5.799 -4.311 1.00 0.00 H new ATOM 289 N ALA A 21 -7.509 3.615 -1.750 1.00 0.00 N ATOM 290 CA ALA A 21 -7.323 2.175 -1.582 1.00 0.00 C ATOM 291 C ALA A 21 -6.581 1.589 -2.781 1.00 0.00 C ATOM 292 O ALA A 21 -6.828 1.991 -3.919 1.00 0.00 O ATOM 293 CB ALA A 21 -8.666 1.487 -1.402 1.00 0.00 C ATOM 0 H ALA A 21 -8.390 3.879 -2.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.723 2.005 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.512 0.415 -1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.164 1.887 -0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.287 1.665 -2.280 1.00 0.00 H new ATOM 299 N GLN A 22 -5.673 0.640 -2.536 1.00 0.00 N ATOM 300 CA GLN A 22 -4.910 0.032 -3.621 1.00 0.00 C ATOM 301 C GLN A 22 -4.148 -1.199 -3.142 1.00 0.00 C ATOM 302 O GLN A 22 -4.215 -1.565 -1.972 1.00 0.00 O ATOM 303 CB GLN A 22 -3.940 1.055 -4.221 1.00 0.00 C ATOM 304 CG GLN A 22 -2.906 1.576 -3.237 1.00 0.00 C ATOM 305 CD GLN A 22 -2.414 2.963 -3.600 1.00 0.00 C ATOM 306 OE1 GLN A 22 -1.398 3.027 -4.453 1.00 0.00 O flip ATOM 307 NE2 GLN A 22 -2.948 3.967 -3.129 1.00 0.00 N flip ATOM 0 H GLN A 22 -5.453 0.282 -1.607 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.614 -0.288 -4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.425 0.600 -5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.512 1.897 -4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.338 1.596 -2.236 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.060 0.890 -3.205 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.726 3.872 -2.477 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.612 4.894 -3.391 1.00 0.00 H new ATOM 316 N CYS A 23 -3.427 -1.835 -4.059 1.00 0.00 N ATOM 317 CA CYS A 23 -2.654 -3.027 -3.734 1.00 0.00 C ATOM 318 C CYS A 23 -1.168 -2.694 -3.638 1.00 0.00 C ATOM 319 O CYS A 23 -0.589 -2.156 -4.580 1.00 0.00 O ATOM 320 CB CYS A 23 -2.880 -4.107 -4.793 1.00 0.00 C ATOM 321 SG CYS A 23 -4.634 -4.460 -5.131 1.00 0.00 S ATOM 0 H CYS A 23 -3.362 -1.544 -5.034 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.989 -3.401 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.397 -3.798 -5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.391 -5.026 -4.470 1.00 0.00 H new ATOM 326 N CYS A 24 -0.554 -3.021 -2.503 1.00 0.00 N ATOM 327 CA CYS A 24 0.868 -2.737 -2.299 1.00 0.00 C ATOM 328 C CYS A 24 1.696 -4.016 -2.344 1.00 0.00 C ATOM 329 O CYS A 24 1.622 -4.850 -1.443 1.00 0.00 O ATOM 330 CB CYS A 24 1.085 -2.009 -0.967 1.00 0.00 C ATOM 331 SG CYS A 24 0.364 -0.335 -0.921 1.00 0.00 S ATOM 0 H CYS A 24 -1.013 -3.479 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 24 1.200 -2.090 -3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.652 -2.604 -0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.155 -1.940 -0.771 1.00 0.00 H new ATOM 336 N ALA A 25 2.485 -4.158 -3.405 1.00 0.00 N ATOM 337 CA ALA A 25 3.331 -5.330 -3.579 1.00 0.00 C ATOM 338 C ALA A 25 4.669 -5.140 -2.877 1.00 0.00 C ATOM 339 O ALA A 25 5.478 -4.303 -3.279 1.00 0.00 O ATOM 340 CB ALA A 25 3.540 -5.616 -5.059 1.00 0.00 C ATOM 0 H ALA A 25 2.555 -3.473 -4.158 1.00 0.00 H new ATOM 0 HA ALA A 25 2.829 -6.186 -3.127 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.174 -6.495 -5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.576 -5.800 -5.534 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.019 -4.758 -5.531 1.00 0.00 H new ATOM 346 N THR A 26 4.898 -5.921 -1.825 1.00 0.00 N ATOM 347 CA THR A 26 6.139 -5.827 -1.067 1.00 0.00 C ATOM 348 C THR A 26 7.320 -6.339 -1.881 1.00 0.00 C ATOM 349 O THR A 26 7.146 -7.061 -2.863 1.00 0.00 O ATOM 350 CB THR A 26 6.067 -6.619 0.253 1.00 0.00 C ATOM 351 OG1 THR A 26 5.900 -8.014 -0.022 1.00 0.00 O ATOM 352 CG2 THR A 26 4.923 -6.129 1.129 1.00 0.00 C ATOM 0 H THR A 26 4.243 -6.623 -1.480 1.00 0.00 H new ATOM 0 HA THR A 26 6.281 -4.771 -0.838 1.00 0.00 H new ATOM 0 HB THR A 26 7.002 -6.461 0.791 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.857 -8.511 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.899 -6.707 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.071 -5.075 1.365 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.979 -6.253 0.598 1.00 0.00 H new ATOM 360 N ASP A 27 8.522 -5.957 -1.465 1.00 0.00 N ATOM 361 CA ASP A 27 9.740 -6.375 -2.154 1.00 0.00 C ATOM 362 C ASP A 27 10.097 -7.818 -1.799 1.00 0.00 C ATOM 363 O ASP A 27 9.431 -8.444 -0.976 1.00 0.00 O ATOM 364 CB ASP A 27 10.897 -5.442 -1.791 1.00 0.00 C ATOM 365 CG ASP A 27 12.022 -5.492 -2.808 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.947 -4.753 -3.812 1.00 0.00 O ATOM 367 OD2 ASP A 27 12.976 -6.270 -2.599 1.00 0.00 O ATOM 0 H ASP A 27 8.681 -5.359 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 27 9.562 -6.320 -3.228 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.526 -4.420 -1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.286 -5.714 -0.810 1.00 0.00 H new ATOM 440 N ASP A 33 9.956 -0.611 0.680 1.00 0.00 N ATOM 441 CA ASP A 33 8.844 0.063 0.030 1.00 0.00 C ATOM 442 C ASP A 33 7.995 -0.956 -0.728 1.00 0.00 C ATOM 443 O ASP A 33 8.501 -2.002 -1.135 1.00 0.00 O ATOM 444 CB ASP A 33 9.365 1.127 -0.936 1.00 0.00 C ATOM 445 CG ASP A 33 10.018 0.520 -2.163 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.230 0.221 -2.102 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.320 0.344 -3.182 1.00 0.00 O ATOM 0 HA ASP A 33 8.231 0.548 0.790 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.540 1.768 -1.246 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.086 1.762 -0.420 1.00 0.00 H new ATOM 452 N LEU A 34 6.713 -0.658 -0.924 1.00 0.00 N ATOM 453 CA LEU A 34 5.835 -1.576 -1.644 1.00 0.00 C ATOM 454 C LEU A 34 5.227 -0.878 -2.852 1.00 0.00 C ATOM 455 O LEU A 34 4.717 0.237 -2.741 1.00 0.00 O ATOM 456 CB LEU A 34 4.706 -2.117 -0.752 1.00 0.00 C ATOM 457 CG LEU A 34 4.900 -1.986 0.760 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.650 -2.462 1.495 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.114 -2.790 1.204 1.00 0.00 C ATOM 0 H LEU A 34 6.264 0.199 -0.600 1.00 0.00 H new ATOM 0 HA LEU A 34 6.446 -2.420 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.783 -1.603 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.564 -3.172 -0.986 1.00 0.00 H new ATOM 0 HG LEU A 34 5.068 -0.937 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.801 -2.364 2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.796 -1.856 1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.459 -3.507 1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.243 -2.690 2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.967 -3.840 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.003 -2.417 0.696 1.00 0.00 H new ATOM 471 N ASP A 35 5.285 -1.533 -4.004 1.00 0.00 N ATOM 472 CA ASP A 35 4.724 -0.965 -5.221 1.00 0.00 C ATOM 473 C ASP A 35 3.204 -0.931 -5.124 1.00 0.00 C ATOM 474 O ASP A 35 2.534 -1.933 -5.373 1.00 0.00 O ATOM 475 CB ASP A 35 5.156 -1.787 -6.437 1.00 0.00 C ATOM 476 CG ASP A 35 6.663 -1.841 -6.595 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.226 -0.930 -7.239 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.280 -2.793 -6.074 1.00 0.00 O ATOM 0 H ASP A 35 5.712 -2.452 -4.121 1.00 0.00 H new ATOM 0 HA ASP A 35 5.095 0.053 -5.339 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.767 -2.801 -6.343 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.715 -1.358 -7.337 1.00 0.00 H new ATOM 483 N CYS A 36 2.664 0.231 -4.767 1.00 0.00 N ATOM 484 CA CYS A 36 1.223 0.386 -4.624 1.00 0.00 C ATOM 485 C CYS A 36 0.592 0.943 -5.894 1.00 0.00 C ATOM 486 O CYS A 36 0.787 2.109 -6.238 1.00 0.00 O ATOM 487 CB CYS A 36 0.910 1.298 -3.435 1.00 0.00 C ATOM 488 SG CYS A 36 1.739 0.812 -1.884 1.00 0.00 S ATOM 0 H CYS A 36 3.202 1.075 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 36 0.795 -0.600 -4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.202 2.318 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.168 1.306 -3.271 1.00 0.00 H new ATOM 493 N ALA A 37 -0.167 0.097 -6.590 1.00 0.00 N ATOM 494 CA ALA A 37 -0.842 0.503 -7.817 1.00 0.00 C ATOM 495 C ALA A 37 -2.321 0.743 -7.551 1.00 0.00 C ATOM 496 O ALA A 37 -3.007 -0.115 -6.996 1.00 0.00 O ATOM 497 CB ALA A 37 -0.657 -0.542 -8.904 1.00 0.00 C ATOM 0 H ALA A 37 -0.328 -0.874 -6.323 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.396 1.435 -8.164 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.169 -0.219 -9.810 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.406 -0.666 -9.112 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.075 -1.492 -8.571 1.00 0.00 H new ATOM 503 N ASN A 38 -2.809 1.905 -7.963 1.00 0.00 N ATOM 504 CA ASN A 38 -4.206 2.273 -7.748 1.00 0.00 C ATOM 505 C ASN A 38 -5.136 1.559 -8.735 1.00 0.00 C ATOM 506 O ASN A 38 -5.062 1.794 -9.942 1.00 0.00 O ATOM 507 CB ASN A 38 -4.370 3.794 -7.868 1.00 0.00 C ATOM 508 CG ASN A 38 -5.816 4.245 -8.020 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.761 3.462 -7.506 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.083 5.295 -8.606 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.258 2.612 -8.450 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.487 1.957 -6.743 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.942 4.267 -6.984 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.797 4.145 -8.726 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.333 5.871 -8.988 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.054 5.589 -8.709 1.00 0.00 H new ATOM 517 N PRO A 39 -6.027 0.673 -8.236 1.00 0.00 N ATOM 518 CA PRO A 39 -6.971 -0.055 -9.080 1.00 0.00 C ATOM 519 C PRO A 39 -8.241 0.747 -9.368 1.00 0.00 C ATOM 520 O PRO A 39 -9.058 0.959 -8.471 1.00 0.00 O ATOM 521 CB PRO A 39 -7.305 -1.285 -8.239 1.00 0.00 C ATOM 522 CG PRO A 39 -7.167 -0.835 -6.824 1.00 0.00 C ATOM 523 CD PRO A 39 -6.169 0.298 -6.813 1.00 0.00 C ATOM 0 HA PRO A 39 -6.551 -0.281 -10.060 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.315 -1.640 -8.443 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.627 -2.109 -8.459 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.128 -0.505 -6.429 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.826 -1.654 -6.191 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.525 1.136 -6.214 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.216 -0.015 -6.387 1.00 0.00 H new ATOM 531 N PRO A 40 -8.432 1.206 -10.622 1.00 0.00 N ATOM 532 CA PRO A 40 -9.617 1.979 -10.994 1.00 0.00 C ATOM 533 C PRO A 40 -10.842 1.090 -11.185 1.00 0.00 C ATOM 534 O PRO A 40 -10.934 0.345 -12.161 1.00 0.00 O ATOM 535 CB PRO A 40 -9.208 2.621 -12.319 1.00 0.00 C ATOM 536 CG PRO A 40 -8.241 1.660 -12.919 1.00 0.00 C ATOM 537 CD PRO A 40 -7.516 1.014 -11.766 1.00 0.00 C ATOM 0 HA PRO A 40 -9.903 2.698 -10.226 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.070 2.774 -12.968 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.750 3.598 -12.162 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.758 0.913 -13.521 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.542 2.173 -13.579 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.327 -0.043 -11.954 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.549 1.484 -11.588 1.00 0.00 H new ATOM 545 N ALA A 41 -11.784 1.186 -10.249 1.00 0.00 N ATOM 546 CA ALA A 41 -13.009 0.394 -10.298 1.00 0.00 C ATOM 547 C ALA A 41 -13.900 0.700 -9.100 1.00 0.00 C ATOM 548 O ALA A 41 -13.491 1.403 -8.175 1.00 0.00 O ATOM 549 CB ALA A 41 -12.681 -1.093 -10.336 1.00 0.00 C ATOM 0 H ALA A 41 -11.720 1.808 -9.443 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.547 0.661 -11.208 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.606 -1.669 -10.372 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.083 -1.311 -11.221 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.119 -1.365 -9.442 1.00 0.00 H new ATOM 555 N THR A 42 -15.117 0.168 -9.124 1.00 0.00 N ATOM 556 CA THR A 42 -16.065 0.381 -8.037 1.00 0.00 C ATOM 557 C THR A 42 -15.999 -0.755 -7.018 1.00 0.00 C ATOM 558 O THR A 42 -16.685 -1.768 -7.153 1.00 0.00 O ATOM 559 CB THR A 42 -17.506 0.512 -8.567 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.438 0.440 -7.481 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.818 -0.574 -9.588 1.00 0.00 C ATOM 0 H THR A 42 -15.470 -0.414 -9.884 1.00 0.00 H new ATOM 0 HA THR A 42 -15.785 1.314 -7.547 1.00 0.00 H new ATOM 0 HB THR A 42 -17.597 1.480 -9.059 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.351 0.526 -7.827 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.841 -0.456 -9.944 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.130 -0.491 -10.429 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.707 -1.553 -9.123 1.00 0.00 H new ATOM 569 N LEU A 43 -15.164 -0.577 -5.996 1.00 0.00 N ATOM 570 CA LEU A 43 -15.003 -1.583 -4.951 1.00 0.00 C ATOM 571 C LEU A 43 -16.343 -1.874 -4.275 1.00 0.00 C ATOM 572 O LEU A 43 -16.816 -1.091 -3.452 1.00 0.00 O ATOM 573 CB LEU A 43 -13.984 -1.105 -3.905 1.00 0.00 C ATOM 574 CG LEU A 43 -12.759 -0.376 -4.470 1.00 0.00 C ATOM 575 CD1 LEU A 43 -11.949 0.258 -3.346 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.887 -1.327 -5.280 1.00 0.00 C ATOM 0 H LEU A 43 -14.588 0.256 -5.870 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.637 -2.500 -5.412 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.491 -0.441 -3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.642 -1.968 -3.334 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.111 0.414 -5.134 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.084 0.771 -3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.570 0.975 -2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.613 -0.517 -2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.025 -0.787 -5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.546 -2.142 -4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.466 -1.734 -6.109 1.00 0.00 H new ATOM 588 N ALA A 44 -16.948 -3.006 -4.633 1.00 0.00 N ATOM 589 CA ALA A 44 -18.236 -3.403 -4.071 1.00 0.00 C ATOM 590 C ALA A 44 -18.182 -3.478 -2.549 1.00 0.00 C ATOM 591 O ALA A 44 -19.087 -3.001 -1.863 1.00 0.00 O ATOM 592 CB ALA A 44 -18.673 -4.741 -4.650 1.00 0.00 C ATOM 0 H ALA A 44 -16.565 -3.665 -5.311 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.967 -2.641 -4.341 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.635 -5.026 -4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.768 -4.655 -5.732 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.930 -5.501 -4.410 1.00 0.00 H new ATOM 598 N ASN A 45 -17.121 -4.081 -2.026 1.00 0.00 N ATOM 599 CA ASN A 45 -16.950 -4.215 -0.584 1.00 0.00 C ATOM 600 C ASN A 45 -15.484 -4.459 -0.234 1.00 0.00 C ATOM 601 O ASN A 45 -14.601 -4.261 -1.068 1.00 0.00 O ATOM 602 CB ASN A 45 -17.838 -5.342 -0.035 1.00 0.00 C ATOM 603 CG ASN A 45 -17.761 -6.617 -0.855 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.551 -7.025 -1.215 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.782 -7.241 -1.146 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.365 -4.485 -2.579 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.259 -3.281 -0.115 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.544 -5.560 0.992 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.872 -4.999 -0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.694 -6.893 -0.850 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.716 -8.106 -1.683 1.00 0.00 H new ATOM 612 N ALA A 46 -15.229 -4.889 0.997 1.00 0.00 N ATOM 613 CA ALA A 46 -13.867 -5.142 1.445 1.00 0.00 C ATOM 614 C ALA A 46 -13.302 -6.417 0.836 1.00 0.00 C ATOM 615 O ALA A 46 -12.254 -6.392 0.196 1.00 0.00 O ATOM 616 CB ALA A 46 -13.818 -5.209 2.962 1.00 0.00 C ATOM 0 H ALA A 46 -15.946 -5.069 1.700 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.245 -4.314 1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.794 -5.399 3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.161 -4.262 3.379 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.464 -6.014 3.312 1.00 0.00 H new ATOM 622 N THR A 47 -13.998 -7.530 1.038 1.00 0.00 N ATOM 623 CA THR A 47 -13.554 -8.814 0.504 1.00 0.00 C ATOM 624 C THR A 47 -13.314 -8.732 -1.003 1.00 0.00 C ATOM 625 O THR A 47 -12.617 -9.570 -1.576 1.00 0.00 O ATOM 626 CB THR A 47 -14.579 -9.928 0.790 1.00 0.00 C ATOM 627 OG1 THR A 47 -14.900 -9.953 2.186 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.034 -11.287 0.371 1.00 0.00 C ATOM 0 H THR A 47 -14.870 -7.570 1.566 1.00 0.00 H new ATOM 0 HA THR A 47 -12.617 -9.056 1.005 1.00 0.00 H new ATOM 0 HB THR A 47 -15.479 -9.718 0.212 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.553 -10.663 2.359 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.775 -12.057 0.583 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.815 -11.278 -0.697 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.121 -11.500 0.927 1.00 0.00 H new ATOM 636 N HIS A 48 -13.887 -7.714 -1.638 1.00 0.00 N ATOM 637 CA HIS A 48 -13.746 -7.541 -3.079 1.00 0.00 C ATOM 638 C HIS A 48 -12.358 -7.038 -3.453 1.00 0.00 C ATOM 639 O HIS A 48 -11.659 -7.679 -4.239 1.00 0.00 O ATOM 640 CB HIS A 48 -14.814 -6.586 -3.620 1.00 0.00 C ATOM 641 CG HIS A 48 -14.764 -6.413 -5.109 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.510 -7.183 -5.978 1.00 0.00 N ATOM 643 CD2 HIS A 48 -14.054 -5.556 -5.886 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.262 -6.809 -7.221 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.384 -5.824 -7.191 1.00 0.00 N ATOM 0 H HIS A 48 -14.451 -6.999 -1.179 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.884 -8.521 -3.536 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.799 -6.958 -3.338 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.694 -5.612 -3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.359 -4.804 -5.542 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.703 -7.236 -8.110 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.010 -5.339 -8.007 1.00 0.00 H new ATOM 654 N PHE A 49 -11.949 -5.898 -2.899 1.00 0.00 N ATOM 655 CA PHE A 49 -10.634 -5.364 -3.220 1.00 0.00 C ATOM 656 C PHE A 49 -9.569 -6.078 -2.405 1.00 0.00 C ATOM 657 O PHE A 49 -8.380 -6.006 -2.713 1.00 0.00 O ATOM 658 CB PHE A 49 -10.573 -3.834 -3.083 1.00 0.00 C ATOM 659 CG PHE A 49 -10.407 -3.277 -1.701 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.228 -3.666 -0.659 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.439 -2.314 -1.465 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.078 -3.109 0.598 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.292 -1.749 -0.218 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.110 -2.147 0.815 1.00 0.00 C ATOM 0 H PHE A 49 -12.496 -5.341 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.431 -5.561 -4.273 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.746 -3.473 -3.695 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.488 -3.420 -3.507 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -11.992 -4.410 -0.828 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.791 -2.002 -2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.717 -3.426 1.409 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.537 -0.995 -0.051 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.995 -1.708 1.795 1.00 0.00 H new ATOM 674 N GLU A 50 -10.006 -6.764 -1.352 1.00 0.00 N ATOM 675 CA GLU A 50 -9.094 -7.536 -0.526 1.00 0.00 C ATOM 676 C GLU A 50 -8.557 -8.713 -1.334 1.00 0.00 C ATOM 677 O GLU A 50 -7.395 -9.096 -1.198 1.00 0.00 O ATOM 678 CB GLU A 50 -9.795 -8.053 0.733 1.00 0.00 C ATOM 679 CG GLU A 50 -9.650 -7.138 1.937 1.00 0.00 C ATOM 680 CD GLU A 50 -10.216 -7.749 3.203 1.00 0.00 C ATOM 681 OE1 GLU A 50 -11.426 -7.570 3.460 1.00 0.00 O ATOM 682 OE2 GLU A 50 -9.451 -8.408 3.938 1.00 0.00 O ATOM 0 H GLU A 50 -10.981 -6.799 -1.055 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.273 -6.889 -0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.855 -8.189 0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.393 -9.034 0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.596 -6.907 2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.157 -6.194 1.735 1.00 0.00 H new ATOM 689 N SER A 51 -9.420 -9.279 -2.182 1.00 0.00 N ATOM 690 CA SER A 51 -9.041 -10.406 -3.023 1.00 0.00 C ATOM 691 C SER A 51 -8.320 -9.936 -4.285 1.00 0.00 C ATOM 692 O SER A 51 -7.414 -10.609 -4.776 1.00 0.00 O ATOM 693 CB SER A 51 -10.278 -11.220 -3.406 1.00 0.00 C ATOM 694 OG SER A 51 -10.925 -11.738 -2.257 1.00 0.00 O ATOM 0 H SER A 51 -10.385 -8.971 -2.301 1.00 0.00 H new ATOM 0 HA SER A 51 -8.358 -11.035 -2.452 1.00 0.00 H new ATOM 0 HB2 SER A 51 -10.971 -10.592 -3.965 1.00 0.00 H new ATOM 0 HB3 SER A 51 -9.988 -12.039 -4.064 1.00 0.00 H new ATOM 0 HG SER A 51 -11.554 -11.073 -1.908 1.00 0.00 H new ATOM 700 N THR A 52 -8.726 -8.778 -4.808 1.00 0.00 N ATOM 701 CA THR A 52 -8.112 -8.232 -6.014 1.00 0.00 C ATOM 702 C THR A 52 -6.613 -8.032 -5.808 1.00 0.00 C ATOM 703 O THR A 52 -5.829 -8.109 -6.754 1.00 0.00 O ATOM 704 CB THR A 52 -8.772 -6.898 -6.444 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.674 -6.746 -7.865 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.120 -5.696 -5.767 1.00 0.00 C ATOM 0 H THR A 52 -9.473 -8.205 -4.416 1.00 0.00 H new ATOM 0 HA THR A 52 -8.270 -8.955 -6.814 1.00 0.00 H new ATOM 0 HB THR A 52 -9.817 -6.935 -6.137 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.094 -5.902 -8.133 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.613 -4.781 -6.096 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.216 -5.791 -4.685 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.064 -5.656 -6.035 1.00 0.00 H new ATOM 714 N CYS A 53 -6.228 -7.772 -4.563 1.00 0.00 N ATOM 715 CA CYS A 53 -4.826 -7.578 -4.215 1.00 0.00 C ATOM 716 C CYS A 53 -4.167 -8.915 -3.891 1.00 0.00 C ATOM 717 O CYS A 53 -3.076 -9.216 -4.379 1.00 0.00 O ATOM 718 CB CYS A 53 -4.701 -6.632 -3.019 1.00 0.00 C ATOM 719 SG CYS A 53 -5.383 -4.969 -3.315 1.00 0.00 S ATOM 0 H CYS A 53 -6.871 -7.691 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.318 -7.134 -5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.210 -7.075 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.649 -6.539 -2.751 1.00 0.00 H new ATOM 724 N ALA A 54 -4.839 -9.712 -3.063 1.00 0.00 N ATOM 725 CA ALA A 54 -4.334 -11.022 -2.670 1.00 0.00 C ATOM 726 C ALA A 54 -4.114 -11.924 -3.882 1.00 0.00 C ATOM 727 O ALA A 54 -3.458 -12.961 -3.781 1.00 0.00 O ATOM 728 CB ALA A 54 -5.296 -11.682 -1.695 1.00 0.00 C ATOM 0 H ALA A 54 -5.740 -9.470 -2.650 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.370 -10.876 -2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.909 -12.660 -1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.400 -11.058 -0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.270 -11.802 -2.170 1.00 0.00 H new ATOM 734 N ALA A 55 -4.674 -11.527 -5.024 1.00 0.00 N ATOM 735 CA ALA A 55 -4.537 -12.299 -6.255 1.00 0.00 C ATOM 736 C ALA A 55 -3.077 -12.643 -6.525 1.00 0.00 C ATOM 737 O ALA A 55 -2.743 -13.790 -6.822 1.00 0.00 O ATOM 738 CB ALA A 55 -5.123 -11.532 -7.430 1.00 0.00 C ATOM 0 H ALA A 55 -5.227 -10.675 -5.121 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.089 -13.231 -6.132 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.013 -12.121 -8.340 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.180 -11.340 -7.248 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.596 -10.585 -7.545 1.00 0.00 H new ATOM 744 N ILE A 56 -2.212 -11.639 -6.420 1.00 0.00 N ATOM 745 CA ILE A 56 -0.781 -11.838 -6.641 1.00 0.00 C ATOM 746 C ILE A 56 -0.071 -12.145 -5.327 1.00 0.00 C ATOM 747 O ILE A 56 1.140 -12.364 -5.299 1.00 0.00 O ATOM 748 CB ILE A 56 -0.126 -10.607 -7.301 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.595 -9.323 -6.611 1.00 0.00 C ATOM 750 CG2 ILE A 56 -0.453 -10.570 -8.788 1.00 0.00 C ATOM 751 CD1 ILE A 56 0.195 -8.094 -7.010 1.00 0.00 C ATOM 0 H ILE A 56 -2.474 -10.682 -6.184 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.678 -12.686 -7.318 1.00 0.00 H new ATOM 0 HB ILE A 56 0.956 -10.681 -7.189 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -1.647 -9.159 -6.844 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.524 -9.455 -5.531 1.00 0.00 H new ATOM 0 HG21 ILE A 56 0.015 -9.697 -9.242 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.075 -11.474 -9.266 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.533 -10.513 -8.922 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.194 -7.224 -6.481 1.00 0.00 H new ATOM 0 HD12 ILE A 56 1.244 -8.236 -6.752 1.00 0.00 H new ATOM 0 HD13 ILE A 56 0.104 -7.936 -8.085 1.00 0.00 H new ATOM 763 N GLY A 57 -0.837 -12.154 -4.240 1.00 0.00 N ATOM 764 CA GLY A 57 -0.277 -12.439 -2.931 1.00 0.00 C ATOM 765 C GLY A 57 -0.050 -11.182 -2.113 1.00 0.00 C ATOM 766 O GLY A 57 0.814 -11.153 -1.237 1.00 0.00 O ATOM 0 H GLY A 57 -1.840 -11.968 -4.243 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.948 -13.106 -2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.669 -12.967 -3.051 1.00 0.00 H new ATOM 770 N GLN A 58 -0.827 -10.141 -2.401 1.00 0.00 N ATOM 771 CA GLN A 58 -0.705 -8.876 -1.694 1.00 0.00 C ATOM 772 C GLN A 58 -1.918 -8.624 -0.801 1.00 0.00 C ATOM 773 O GLN A 58 -2.656 -9.551 -0.467 1.00 0.00 O ATOM 774 CB GLN A 58 -0.544 -7.734 -2.695 1.00 0.00 C ATOM 775 CG GLN A 58 0.730 -7.798 -3.533 1.00 0.00 C ATOM 776 CD GLN A 58 1.886 -8.507 -2.846 1.00 0.00 C ATOM 777 OE1 GLN A 58 2.557 -7.938 -1.986 1.00 0.00 O ATOM 778 NE2 GLN A 58 2.143 -9.749 -3.248 1.00 0.00 N ATOM 0 H GLN A 58 -1.549 -10.152 -3.122 1.00 0.00 H new ATOM 0 HA GLN A 58 0.178 -8.925 -1.057 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.404 -7.732 -3.365 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.559 -6.788 -2.153 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.510 -8.308 -4.471 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.038 -6.783 -3.786 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.561 -10.184 -3.964 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.922 -10.266 -2.840 1.00 0.00 H new ATOM 787 N ARG A 59 -2.117 -7.365 -0.417 1.00 0.00 N ATOM 788 CA ARG A 59 -3.233 -6.996 0.449 1.00 0.00 C ATOM 789 C ARG A 59 -3.690 -5.569 0.180 1.00 0.00 C ATOM 790 O ARG A 59 -2.945 -4.751 -0.361 1.00 0.00 O ATOM 791 CB ARG A 59 -2.828 -7.133 1.919 1.00 0.00 C ATOM 792 CG ARG A 59 -1.796 -6.108 2.359 1.00 0.00 C ATOM 793 CD ARG A 59 -0.390 -6.508 1.942 1.00 0.00 C ATOM 794 NE ARG A 59 0.054 -7.726 2.614 1.00 0.00 N ATOM 795 CZ ARG A 59 0.970 -8.551 2.114 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.530 -8.296 0.940 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.327 -9.635 2.791 1.00 0.00 N ATOM 0 H ARG A 59 -1.521 -6.585 -0.692 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.060 -7.672 0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.716 -7.035 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.430 -8.134 2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.041 -5.137 1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.835 -5.994 3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.361 -6.658 0.863 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.301 -5.696 2.170 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.361 -7.957 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.259 -7.464 0.416 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.232 -8.932 0.561 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.899 -9.836 3.695 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.029 -10.268 2.408 1.00 0.00 H new ATOM 811 N ALA A 60 -4.924 -5.286 0.572 1.00 0.00 N ATOM 812 CA ALA A 60 -5.506 -3.960 0.396 1.00 0.00 C ATOM 813 C ALA A 60 -4.873 -2.961 1.365 1.00 0.00 C ATOM 814 O ALA A 60 -4.900 -3.161 2.579 1.00 0.00 O ATOM 815 CB ALA A 60 -7.015 -4.018 0.599 1.00 0.00 C ATOM 0 H ALA A 60 -5.546 -5.961 1.017 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.303 -3.624 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.439 -3.023 0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.454 -4.700 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.233 -4.373 1.606 1.00 0.00 H new ATOM 821 N ARG A 61 -4.305 -1.888 0.820 1.00 0.00 N ATOM 822 CA ARG A 61 -3.654 -0.863 1.632 1.00 0.00 C ATOM 823 C ARG A 61 -4.174 0.529 1.278 1.00 0.00 C ATOM 824 O ARG A 61 -5.051 0.679 0.427 1.00 0.00 O ATOM 825 CB ARG A 61 -2.139 -0.910 1.425 1.00 0.00 C ATOM 826 CG ARG A 61 -1.535 -2.284 1.656 1.00 0.00 C ATOM 827 CD ARG A 61 -1.348 -2.579 3.132 1.00 0.00 C ATOM 828 NE ARG A 61 -0.117 -1.999 3.662 1.00 0.00 N ATOM 829 CZ ARG A 61 0.301 -2.166 4.916 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.441 -2.841 5.786 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.457 -1.648 5.304 1.00 0.00 N ATOM 0 H ARG A 61 -4.282 -1.705 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.885 -1.066 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.910 -0.588 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.666 -0.197 2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.180 -3.043 1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.573 -2.347 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.200 -2.189 3.689 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.334 -3.658 3.286 1.00 0.00 H new ATOM 0 HE ARG A 61 0.456 -1.433 3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.336 -3.235 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -0.116 -2.966 6.745 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.027 -1.121 4.643 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.777 -1.776 6.264 1.00 0.00 H new ATOM 845 N CYS A 62 -3.621 1.543 1.939 1.00 0.00 N ATOM 846 CA CYS A 62 -4.007 2.932 1.699 1.00 0.00 C ATOM 847 C CYS A 62 -2.820 3.859 1.966 1.00 0.00 C ATOM 848 O CYS A 62 -2.330 3.926 3.091 1.00 0.00 O ATOM 849 CB CYS A 62 -5.180 3.329 2.600 1.00 0.00 C ATOM 850 SG CYS A 62 -6.716 2.402 2.295 1.00 0.00 S ATOM 0 H CYS A 62 -2.899 1.428 2.650 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.315 3.028 0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.886 3.188 3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.380 4.392 2.467 1.00 0.00 H new ATOM 855 N CYS A 63 -2.363 4.583 0.939 1.00 0.00 N ATOM 856 CA CYS A 63 -1.223 5.482 1.099 1.00 0.00 C ATOM 857 C CYS A 63 -1.594 6.919 0.762 1.00 0.00 C ATOM 858 O CYS A 63 -2.657 7.184 0.199 1.00 0.00 O ATOM 859 CB CYS A 63 -0.066 5.033 0.209 1.00 0.00 C ATOM 860 SG CYS A 63 0.001 3.235 -0.075 1.00 0.00 S ATOM 0 H CYS A 63 -2.761 4.563 0.000 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.918 5.442 2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.145 5.539 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.872 5.353 0.662 1.00 0.00 H new ATOM 865 N LYS A 64 -0.705 7.846 1.109 1.00 0.00 N ATOM 866 CA LYS A 64 -0.936 9.263 0.847 1.00 0.00 C ATOM 867 C LYS A 64 -0.205 9.712 -0.421 1.00 0.00 C ATOM 868 O LYS A 64 0.391 8.893 -1.121 1.00 0.00 O ATOM 869 CB LYS A 64 -0.505 10.102 2.066 1.00 0.00 C ATOM 870 CG LYS A 64 0.853 10.790 1.935 1.00 0.00 C ATOM 871 CD LYS A 64 1.998 9.793 1.837 1.00 0.00 C ATOM 872 CE LYS A 64 2.402 9.272 3.203 1.00 0.00 C ATOM 873 NZ LYS A 64 3.856 8.951 3.263 1.00 0.00 N ATOM 0 H LYS A 64 0.181 7.641 1.572 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.002 9.418 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.264 10.863 2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.483 9.455 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.852 11.426 1.050 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.013 11.440 2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.701 8.958 1.202 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.855 10.268 1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.162 10.017 3.962 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.822 8.379 3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.054 8.399 4.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.124 8.396 2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.406 9.834 3.284 1.00 0.00 H new ATOM 1021 N LEU A 75 2.686 4.500 -7.257 1.00 0.00 N ATOM 1022 CA LEU A 75 3.772 5.279 -6.672 1.00 0.00 C ATOM 1023 C LEU A 75 4.715 4.384 -5.872 1.00 0.00 C ATOM 1024 O LEU A 75 4.398 3.232 -5.580 1.00 0.00 O ATOM 1025 CB LEU A 75 3.225 6.379 -5.744 1.00 0.00 C ATOM 1026 CG LEU A 75 2.209 7.354 -6.360 1.00 0.00 C ATOM 1027 CD1 LEU A 75 2.709 7.901 -7.690 1.00 0.00 C ATOM 1028 CD2 LEU A 75 0.849 6.688 -6.527 1.00 0.00 C ATOM 0 HA LEU A 75 4.319 5.739 -7.495 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.759 5.899 -4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.068 6.958 -5.367 1.00 0.00 H new ATOM 0 HG LEU A 75 2.095 8.193 -5.674 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.970 8.588 -8.102 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.649 8.430 -7.535 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.867 7.077 -8.386 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.147 7.398 -6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 75 0.946 5.823 -7.183 1.00 0.00 H new ATOM 0 HD23 LEU A 75 0.479 6.366 -5.553 1.00 0.00 H new ATOM 1040 N ILE A 76 5.875 4.930 -5.526 1.00 0.00 N ATOM 1041 CA ILE A 76 6.864 4.208 -4.734 1.00 0.00 C ATOM 1042 C ILE A 76 6.991 4.872 -3.373 1.00 0.00 C ATOM 1043 O ILE A 76 7.634 5.913 -3.237 1.00 0.00 O ATOM 1044 CB ILE A 76 8.247 4.177 -5.422 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.167 3.393 -6.735 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.290 3.565 -4.492 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.478 3.333 -7.491 1.00 0.00 C ATOM 0 H ILE A 76 6.155 5.876 -5.783 1.00 0.00 H new ATOM 0 HA ILE A 76 6.524 3.178 -4.629 1.00 0.00 H new ATOM 0 HB ILE A 76 8.549 5.200 -5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.835 2.377 -6.521 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.410 3.848 -7.374 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.259 3.550 -4.991 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.360 4.160 -3.582 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.998 2.546 -4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.343 2.762 -8.409 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.803 4.344 -7.737 1.00 0.00 H new ATOM 0 HD13 ILE A 76 10.234 2.850 -6.871 1.00 0.00 H new ATOM 1059 N ILE A 77 6.377 4.267 -2.364 1.00 0.00 N ATOM 1060 CA ILE A 77 6.395 4.836 -1.025 1.00 0.00 C ATOM 1061 C ILE A 77 6.719 3.804 0.047 1.00 0.00 C ATOM 1062 O ILE A 77 6.672 2.598 -0.192 1.00 0.00 O ATOM 1063 CB ILE A 77 5.042 5.497 -0.702 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.890 4.620 -1.235 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.998 6.909 -1.279 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.795 5.382 -1.961 1.00 0.00 C ATOM 0 H ILE A 77 5.864 3.389 -2.447 1.00 0.00 H new ATOM 0 HA ILE A 77 7.188 5.584 -1.017 1.00 0.00 H new ATOM 0 HB ILE A 77 4.923 5.581 0.378 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.304 3.873 -1.912 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.445 4.081 -0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 77 4.037 7.368 -1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.800 7.505 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 77 5.125 6.864 -2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.029 4.684 -2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.348 6.110 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.220 5.899 -2.821 1.00 0.00 H new ATOM 1078 N ASN A 78 7.048 4.306 1.234 1.00 0.00 N ATOM 1079 CA ASN A 78 7.394 3.462 2.370 1.00 0.00 C ATOM 1080 C ASN A 78 6.237 2.547 2.756 1.00 0.00 C ATOM 1081 O ASN A 78 5.090 2.784 2.377 1.00 0.00 O ATOM 1082 CB ASN A 78 7.779 4.335 3.566 1.00 0.00 C ATOM 1083 CG ASN A 78 8.611 3.581 4.586 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.242 2.573 4.264 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.629 4.070 5.819 1.00 0.00 N ATOM 0 H ASN A 78 7.082 5.306 1.434 1.00 0.00 H new ATOM 0 HA ASN A 78 8.239 2.838 2.080 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.338 5.202 3.215 1.00 0.00 H new ATOM 0 HB3 ASN A 78 6.875 4.711 4.045 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.180 3.609 6.543 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.092 4.908 6.043 1.00 0.00 H new ATOM 1092 N ALA A 79 6.551 1.500 3.513 1.00 0.00 N ATOM 1093 CA ALA A 79 5.539 0.553 3.963 1.00 0.00 C ATOM 1094 C ALA A 79 4.632 1.193 5.007 1.00 0.00 C ATOM 1095 O ALA A 79 3.441 0.894 5.078 1.00 0.00 O ATOM 1096 CB ALA A 79 6.198 -0.698 4.526 1.00 0.00 C ATOM 0 H ALA A 79 7.498 1.287 3.827 1.00 0.00 H new ATOM 0 HA ALA A 79 4.928 0.268 3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.430 -1.396 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.806 -1.168 3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.831 -0.427 5.371 1.00 0.00 H new ATOM 1102 N ALA A 80 5.209 2.078 5.816 1.00 0.00 N ATOM 1103 CA ALA A 80 4.460 2.769 6.854 1.00 0.00 C ATOM 1104 C ALA A 80 3.523 3.804 6.247 1.00 0.00 C ATOM 1105 O ALA A 80 2.493 4.144 6.831 1.00 0.00 O ATOM 1106 CB ALA A 80 5.408 3.434 7.838 1.00 0.00 C ATOM 0 H ALA A 80 6.196 2.332 5.770 1.00 0.00 H new ATOM 0 HA ALA A 80 3.860 2.032 7.387 1.00 0.00 H new ATOM 0 HB1 ALA A 80 4.832 3.947 8.608 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.041 2.677 8.301 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.032 4.156 7.311 1.00 0.00 H new ATOM 1112 N ASN A 81 3.887 4.304 5.068 1.00 0.00 N ATOM 1113 CA ASN A 81 3.075 5.300 4.381 1.00 0.00 C ATOM 1114 C ASN A 81 1.753 4.695 3.927 1.00 0.00 C ATOM 1115 O ASN A 81 0.868 5.402 3.447 1.00 0.00 O ATOM 1116 CB ASN A 81 3.825 5.870 3.175 1.00 0.00 C ATOM 1117 CG ASN A 81 5.207 6.378 3.534 1.00 0.00 C ATOM 1118 OD1 ASN A 81 6.041 6.588 2.522 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 5.517 6.597 4.706 1.00 0.00 N flip ATOM 0 H ASN A 81 4.737 4.035 4.572 1.00 0.00 H new ATOM 0 HA ASN A 81 2.870 6.109 5.083 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.913 5.099 2.409 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.244 6.684 2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 81 4.845 6.421 5.453 1.00 0.00 H new ATOM 0 HD22 ASN A 81 6.446 6.954 4.930 1.00 0.00 H new ATOM 1126 N CYS A 82 1.629 3.381 4.084 1.00 0.00 N ATOM 1127 CA CYS A 82 0.418 2.675 3.689 1.00 0.00 C ATOM 1128 C CYS A 82 -0.118 1.832 4.843 1.00 0.00 C ATOM 1129 O CYS A 82 0.385 0.741 5.107 1.00 0.00 O ATOM 1130 CB CYS A 82 0.702 1.776 2.484 1.00 0.00 C ATOM 1131 SG CYS A 82 1.533 2.622 1.102 1.00 0.00 S ATOM 0 H CYS A 82 2.354 2.784 4.483 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.335 3.415 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.320 0.938 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.239 1.358 2.127 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.135 2.341 5.531 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.730 1.622 6.655 1.00 0.00 C ATOM 1138 C GLN A 83 -3.021 0.915 6.247 1.00 0.00 C ATOM 1139 O GLN A 83 -3.877 1.492 5.577 1.00 0.00 O ATOM 1140 CB GLN A 83 -2.009 2.588 7.814 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.820 2.777 8.741 1.00 0.00 C ATOM 1142 CD GLN A 83 -1.091 3.774 9.851 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -2.344 3.856 10.284 1.00 0.00 O flip ATOM 1144 NE2 GLN A 83 -0.183 4.460 10.319 1.00 0.00 N flip ATOM 0 H GLN A 83 -1.564 3.245 5.332 1.00 0.00 H new ATOM 0 HA GLN A 83 -1.017 0.864 6.978 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.301 3.556 7.408 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.855 2.216 8.392 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.551 1.816 9.180 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.038 3.113 8.159 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.766 4.366 9.957 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -0.379 5.123 11.069 1.00 0.00 H new ATOM 1153 N THR A 84 -3.144 -0.346 6.660 1.00 0.00 N ATOM 1154 CA THR A 84 -4.323 -1.151 6.361 1.00 0.00 C ATOM 1155 C THR A 84 -5.592 -0.474 6.881 1.00 0.00 C ATOM 1156 O THR A 84 -5.598 0.059 7.991 1.00 0.00 O ATOM 1157 CB THR A 84 -4.207 -2.554 6.993 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.829 -2.886 7.197 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.854 -3.608 6.107 1.00 0.00 C ATOM 0 H THR A 84 -2.434 -0.833 7.207 1.00 0.00 H new ATOM 0 HA THR A 84 -4.384 -1.248 5.277 1.00 0.00 H new ATOM 0 HB THR A 84 -4.728 -2.537 7.951 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.763 -3.777 7.600 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.758 -4.587 6.576 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.910 -3.372 5.973 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.359 -3.621 5.136 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.688 -0.483 6.091 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.951 0.145 6.499 1.00 0.00 C ATOM 1169 C PRO A 85 -8.499 -0.439 7.799 1.00 0.00 C ATOM 1170 O PRO A 85 -8.381 -1.639 8.049 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.909 -0.147 5.336 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.269 -1.244 4.556 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.789 -1.097 4.756 1.00 0.00 C ATOM 0 HA PRO A 85 -7.820 1.209 6.695 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.891 -0.448 5.703 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -9.057 0.739 4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.613 -2.219 4.902 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.527 -1.172 3.500 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.280 -2.060 4.716 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -6.340 -0.467 3.988 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.101 0.419 8.621 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.666 -0.004 9.896 1.00 0.00 C ATOM 1183 C ALA A 86 -10.779 -1.028 9.692 1.00 0.00 C ATOM 1184 O ALA A 86 -11.653 -0.847 8.845 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.192 1.201 10.662 1.00 0.00 C ATOM 0 H ALA A 86 -9.209 1.414 8.424 1.00 0.00 H new ATOM 0 HA ALA A 86 -8.875 -0.477 10.478 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.612 0.873 11.613 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.376 1.899 10.847 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.966 1.696 10.075 1.00 0.00 H new ATOM 1191 N GLY A 87 -10.740 -2.103 10.475 1.00 0.00 N ATOM 1192 CA GLY A 87 -11.752 -3.141 10.368 1.00 0.00 C ATOM 1193 C GLY A 87 -11.399 -4.198 9.337 1.00 0.00 C ATOM 1194 O GLY A 87 -11.959 -5.295 9.350 1.00 0.00 O ATOM 0 H GLY A 87 -10.025 -2.274 11.182 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -11.883 -3.617 11.340 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -12.707 -2.686 10.104 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.472 -3.868 8.443 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.048 -4.796 7.403 1.00 0.00 C ATOM 1200 C LEU A 88 -8.809 -5.576 7.836 1.00 0.00 C ATOM 1201 O LEU A 88 -8.944 -6.783 8.126 1.00 0.00 O ATOM 1202 CB LEU A 88 -9.777 -4.042 6.110 1.00 0.00 C ATOM 1203 CG LEU A 88 -9.352 -4.910 4.940 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.939 -4.328 3.692 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -7.835 -4.992 4.838 1.00 0.00 C ATOM 1206 OXT LEU A 88 -7.717 -4.971 7.888 1.00 0.00 O ATOM 0 H LEU A 88 -10.000 -2.964 8.419 1.00 0.00 H new ATOM 0 HA LEU A 88 -10.852 -5.512 7.233 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -10.678 -3.496 5.830 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.999 -3.301 6.295 1.00 0.00 H new ATOM 0 HG LEU A 88 -9.716 -5.927 5.085 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -9.647 -4.935 2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -11.026 -4.314 3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -9.572 -3.311 3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -7.561 -5.620 3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -7.425 -3.992 4.696 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -7.431 -5.422 5.755 1.00 0.00 H new