USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 343 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 46 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.0231 USER MOD Single : A 13 GLN : amide:sc= -5.08! C(o=-5.1!,f=-5.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0839 X(o=-0.084,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.03 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 101:sc= 1.14 USER MOD Single : A 25 HIS :FLIP no HE2:sc= 0.113 F(o=-0.96,f=0.11) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0859 K(o=-0.086,f=-0.74) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 180:sc= -2.98! USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.075) USER MOD Single : A 56 ASN : amide:sc= -2.63 K(o=-2.6,f=-4.1!) USER MOD Single : A 57 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.043) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 8.006 -1.991 -3.555 1.00 15.00 N ATOM 187 CA GLN A 13 6.973 -2.979 -3.857 1.00 15.00 C ATOM 188 C GLN A 13 5.584 -2.351 -3.973 1.00 15.00 C ATOM 189 O GLN A 13 4.577 -3.012 -3.721 1.00 15.00 O ATOM 190 CB GLN A 13 6.963 -4.070 -2.787 1.00 15.00 C ATOM 191 CG GLN A 13 7.903 -5.225 -3.092 1.00 15.00 C ATOM 192 CD GLN A 13 7.578 -5.916 -4.404 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.844 -6.903 -4.432 1.00 15.00 O ATOM 194 NE2 GLN A 13 8.124 -5.399 -5.499 1.00 15.00 N ATOM 0 HA GLN A 13 7.216 -3.414 -4.826 1.00 15.00 H new ATOM 0 HB2 GLN A 13 7.239 -3.631 -1.828 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.949 -4.455 -2.681 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.928 -4.855 -3.126 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.853 -5.952 -2.281 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.727 -4.579 -5.430 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.940 -5.822 -6.409 1.00 15.00 H new ATOM 203 N ALA A 14 5.523 -1.083 -4.359 1.00 15.00 N ATOM 204 CA ALA A 14 4.244 -0.400 -4.507 1.00 15.00 C ATOM 205 C ALA A 14 3.582 -0.789 -5.824 1.00 15.00 C ATOM 206 O ALA A 14 2.365 -0.955 -5.897 1.00 15.00 O ATOM 207 CB ALA A 14 4.439 1.105 -4.428 1.00 15.00 C ATOM 0 H ALA A 14 6.339 -0.509 -4.574 1.00 15.00 H new ATOM 0 HA ALA A 14 3.588 -0.706 -3.692 1.00 15.00 H new ATOM 0 HB1 ALA A 14 3.476 1.603 -4.540 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.872 1.366 -3.462 1.00 15.00 H new ATOM 0 HB3 ALA A 14 5.109 1.427 -5.225 1.00 15.00 H new ATOM 213 N THR A 15 4.395 -0.947 -6.860 1.00 15.00 N ATOM 214 CA THR A 15 3.896 -1.340 -8.172 1.00 15.00 C ATOM 215 C THR A 15 3.327 -2.752 -8.112 1.00 15.00 C ATOM 216 O THR A 15 2.476 -3.125 -8.918 1.00 15.00 O ATOM 217 CB THR A 15 5.026 -1.270 -9.198 1.00 15.00 C ATOM 218 OG1 THR A 15 5.384 0.075 -9.459 1.00 15.00 O ATOM 219 CG2 THR A 15 4.688 -1.921 -10.523 1.00 15.00 C ATOM 0 H THR A 15 5.405 -0.809 -6.817 1.00 15.00 H new ATOM 0 HA THR A 15 3.103 -0.655 -8.472 1.00 15.00 H new ATOM 0 HB THR A 15 5.851 -1.821 -8.747 1.00 15.00 H new ATOM 0 HG1 THR A 15 6.110 0.099 -10.117 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.538 -1.832 -11.200 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.461 -2.975 -10.363 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.822 -1.426 -10.961 1.00 15.00 H new ATOM 227 N GLU A 16 3.786 -3.526 -7.132 1.00 15.00 N ATOM 228 CA GLU A 16 3.299 -4.886 -6.950 1.00 15.00 C ATOM 229 C GLU A 16 1.972 -4.832 -6.213 1.00 15.00 C ATOM 230 O GLU A 16 1.107 -5.688 -6.386 1.00 15.00 O ATOM 231 CB GLU A 16 4.324 -5.742 -6.189 1.00 15.00 C ATOM 232 CG GLU A 16 4.339 -5.524 -4.682 1.00 15.00 C ATOM 233 CD GLU A 16 4.172 -6.816 -3.906 1.00 15.00 C ATOM 234 OE1 GLU A 16 3.494 -7.732 -4.418 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.719 -6.912 -2.788 1.00 15.00 O ATOM 0 H GLU A 16 4.491 -3.234 -6.456 1.00 15.00 H new ATOM 0 HA GLU A 16 3.154 -5.355 -7.923 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.119 -6.794 -6.389 1.00 15.00 H new ATOM 0 HB3 GLU A 16 5.318 -5.531 -6.583 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.279 -5.051 -4.396 1.00 15.00 H new ATOM 0 HG3 GLU A 16 3.540 -4.835 -4.410 1.00 15.00 H new ATOM 242 N ILE A 17 1.821 -3.778 -5.420 1.00 15.00 N ATOM 243 CA ILE A 17 0.605 -3.536 -4.674 1.00 15.00 C ATOM 244 C ILE A 17 -0.484 -3.139 -5.655 1.00 15.00 C ATOM 245 O ILE A 17 -1.636 -3.558 -5.551 1.00 15.00 O ATOM 246 CB ILE A 17 0.828 -2.397 -3.654 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.620 -2.879 -2.432 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.496 -1.782 -3.222 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.464 -4.352 -2.127 1.00 15.00 C ATOM 0 H ILE A 17 2.542 -3.070 -5.280 1.00 15.00 H new ATOM 0 HA ILE A 17 0.315 -4.436 -4.131 1.00 15.00 H new ATOM 0 HB ILE A 17 1.419 -1.629 -4.153 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.677 -2.663 -2.591 1.00 15.00 H new ATOM 0 HG13 ILE A 17 1.305 -2.305 -1.561 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.309 -0.983 -2.504 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.009 -1.374 -4.093 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.119 -2.547 -2.759 1.00 15.00 H new ATOM 0 HD11 ILE A 17 2.057 -4.607 -1.249 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.415 -4.574 -1.933 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.807 -4.938 -2.979 1.00 15.00 H new ATOM 261 N LEU A 18 -0.075 -2.331 -6.622 1.00 15.00 N ATOM 262 CA LEU A 18 -0.954 -1.854 -7.670 1.00 15.00 C ATOM 263 C LEU A 18 -1.229 -2.971 -8.661 1.00 15.00 C ATOM 264 O LEU A 18 -2.349 -3.128 -9.149 1.00 15.00 O ATOM 265 CB LEU A 18 -0.283 -0.689 -8.379 1.00 15.00 C ATOM 266 CG LEU A 18 -0.003 0.530 -7.499 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.679 1.623 -8.303 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.293 1.044 -6.873 1.00 15.00 C ATOM 0 H LEU A 18 0.883 -1.988 -6.699 1.00 15.00 H new ATOM 0 HA LEU A 18 -1.900 -1.528 -7.238 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.659 -1.036 -8.803 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -0.913 -0.379 -9.213 1.00 15.00 H new ATOM 0 HG LEU A 18 0.669 0.229 -6.696 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.870 2.482 -7.660 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.623 1.248 -8.698 1.00 15.00 H new ATOM 0 HD13 LEU A 18 0.034 1.924 -9.128 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.075 1.911 -6.250 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -1.991 1.329 -7.660 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.738 0.260 -6.260 1.00 15.00 H new ATOM 280 N ASN A 19 -0.196 -3.760 -8.941 1.00 15.00 N ATOM 281 CA ASN A 19 -0.322 -4.884 -9.859 1.00 15.00 C ATOM 282 C ASN A 19 -1.176 -5.958 -9.214 1.00 15.00 C ATOM 283 O ASN A 19 -2.111 -6.478 -9.823 1.00 15.00 O ATOM 284 CB ASN A 19 1.053 -5.448 -10.225 1.00 15.00 C ATOM 285 CG ASN A 19 1.020 -6.258 -11.506 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.332 -7.449 -11.509 1.00 15.00 O ATOM 287 ND2 ASN A 19 0.642 -5.614 -12.603 1.00 15.00 N ATOM 0 H ASN A 19 0.736 -3.641 -8.545 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.797 -4.540 -10.778 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.762 -4.628 -10.335 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.415 -6.075 -9.410 1.00 15.00 H new ATOM 0 HD21 ASN A 19 0.601 -6.107 -13.495 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.392 -4.626 -12.554 1.00 15.00 H new ATOM 294 N GLU A 20 -0.867 -6.261 -7.958 1.00 15.00 N ATOM 295 CA GLU A 20 -1.627 -7.245 -7.211 1.00 15.00 C ATOM 296 C GLU A 20 -3.033 -6.715 -6.973 1.00 15.00 C ATOM 297 O GLU A 20 -3.990 -7.483 -6.880 1.00 15.00 O ATOM 298 CB GLU A 20 -0.948 -7.560 -5.877 1.00 15.00 C ATOM 299 CG GLU A 20 0.259 -8.473 -6.011 1.00 15.00 C ATOM 300 CD GLU A 20 -0.045 -9.904 -5.609 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.832 -10.098 -4.658 1.00 15.00 O ATOM 302 OE2 GLU A 20 0.502 -10.828 -6.245 1.00 15.00 O ATOM 0 H GLU A 20 -0.097 -5.838 -7.440 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.676 -8.168 -7.789 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.637 -6.627 -5.408 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.674 -8.026 -5.210 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.610 -8.456 -7.043 1.00 15.00 H new ATOM 0 HG3 GLU A 20 1.070 -8.090 -5.392 1.00 15.00 H new ATOM 309 N TYR A 21 -3.152 -5.388 -6.895 1.00 15.00 N ATOM 310 CA TYR A 21 -4.449 -4.759 -6.692 1.00 15.00 C ATOM 311 C TYR A 21 -5.210 -4.691 -8.008 1.00 15.00 C ATOM 312 O TYR A 21 -6.438 -4.753 -8.037 1.00 15.00 O ATOM 313 CB TYR A 21 -4.285 -3.351 -6.122 1.00 15.00 C ATOM 314 CG TYR A 21 -5.585 -2.580 -6.050 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.568 -2.924 -5.131 1.00 15.00 C ATOM 316 CD2 TYR A 21 -5.833 -1.519 -6.911 1.00 15.00 C ATOM 317 CE1 TYR A 21 -7.761 -2.229 -5.071 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.023 -0.819 -6.857 1.00 15.00 C ATOM 319 CZ TYR A 21 -7.984 -1.179 -5.935 1.00 15.00 C ATOM 320 OH TYR A 21 -9.171 -0.485 -5.878 1.00 15.00 O ATOM 0 H TYR A 21 -2.370 -4.737 -6.969 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.012 -5.362 -5.979 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.855 -3.419 -5.123 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.576 -2.798 -6.737 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.397 -3.747 -4.453 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.083 -1.236 -7.635 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.515 -2.508 -4.350 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.200 0.005 -7.532 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.515 -0.501 -4.961 1.00 15.00 H new ATOM 330 N PHE A 22 -4.462 -4.557 -9.094 1.00 15.00 N ATOM 331 CA PHE A 22 -5.044 -4.473 -10.424 1.00 15.00 C ATOM 332 C PHE A 22 -5.571 -5.836 -10.870 1.00 15.00 C ATOM 333 O PHE A 22 -6.763 -5.996 -11.136 1.00 15.00 O ATOM 334 CB PHE A 22 -3.999 -3.946 -11.416 1.00 15.00 C ATOM 335 CG PHE A 22 -4.337 -4.224 -12.850 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.595 -3.930 -13.342 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.401 -4.794 -13.698 1.00 15.00 C ATOM 338 CE1 PHE A 22 -5.918 -4.200 -14.658 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.715 -5.064 -15.015 1.00 15.00 C ATOM 340 CZ PHE A 22 -4.976 -4.768 -15.495 1.00 15.00 C ATOM 0 H PHE A 22 -3.444 -4.504 -9.078 1.00 15.00 H new ATOM 0 HA PHE A 22 -5.885 -3.780 -10.397 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -3.891 -2.870 -11.279 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.033 -4.395 -11.186 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.333 -3.485 -12.691 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.415 -5.030 -13.325 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.904 -3.968 -15.032 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -2.977 -5.505 -15.668 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.226 -4.980 -16.524 1.00 15.00 H new ATOM 350 N TYR A 23 -4.675 -6.814 -10.944 1.00 15.00 N ATOM 351 CA TYR A 23 -5.038 -8.167 -11.352 1.00 15.00 C ATOM 352 C TYR A 23 -6.230 -8.679 -10.546 1.00 15.00 C ATOM 353 O TYR A 23 -7.297 -8.933 -11.098 1.00 15.00 O ATOM 354 CB TYR A 23 -3.846 -9.106 -11.160 1.00 15.00 C ATOM 355 CG TYR A 23 -2.816 -9.030 -12.266 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.654 -7.872 -13.015 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.999 -10.116 -12.557 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.711 -7.796 -14.021 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.051 -10.049 -13.561 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.912 -8.888 -14.290 1.00 15.00 C ATOM 361 OH TYR A 23 0.029 -8.817 -15.291 1.00 15.00 O ATOM 0 H TYR A 23 -3.686 -6.694 -10.725 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.318 -8.142 -12.405 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -3.363 -8.873 -10.211 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -4.212 -10.130 -11.088 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -3.277 -7.015 -12.807 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.107 -11.028 -11.989 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.600 -6.887 -14.594 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.423 -10.902 -13.773 1.00 15.00 H new ATOM 0 HH TYR A 23 0.508 -9.670 -15.351 1.00 15.00 H new ATOM 371 N SER A 24 -6.039 -8.811 -9.231 1.00 15.00 N ATOM 372 CA SER A 24 -7.093 -9.258 -8.321 1.00 15.00 C ATOM 373 C SER A 24 -8.425 -8.668 -8.737 1.00 15.00 C ATOM 374 O SER A 24 -9.479 -9.296 -8.643 1.00 15.00 O ATOM 375 CB SER A 24 -6.766 -8.853 -6.883 1.00 15.00 C ATOM 376 OG SER A 24 -5.651 -9.577 -6.391 1.00 15.00 O ATOM 0 H SER A 24 -5.152 -8.611 -8.770 1.00 15.00 H new ATOM 0 HA SER A 24 -7.156 -10.345 -8.370 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.557 -7.784 -6.841 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.631 -9.034 -6.245 1.00 15.00 H new ATOM 0 HG SER A 24 -4.849 -9.015 -6.438 1.00 15.00 H new ATOM 382 N HIS A 25 -8.332 -7.425 -9.173 1.00 15.00 N ATOM 383 CA HIS A 25 -9.468 -6.647 -9.596 1.00 15.00 C ATOM 384 C HIS A 25 -9.489 -6.493 -11.111 1.00 15.00 C ATOM 385 O HIS A 25 -9.850 -5.441 -11.639 1.00 15.00 O ATOM 386 CB HIS A 25 -9.363 -5.289 -8.930 1.00 15.00 C ATOM 387 CG HIS A 25 -9.693 -5.323 -7.474 1.00 15.00 C ATOM 388 ND1 HIS A 25 -8.939 -5.032 -6.386 1.00 15.00 N flip ATOM 389 CD2 HIS A 25 -10.920 -5.723 -6.991 1.00 15.00 C flip ATOM 390 CE1 HIS A 25 -9.718 -5.260 -5.281 1.00 15.00 C flip ATOM 391 NE2 HIS A 25 -10.907 -5.675 -5.673 1.00 15.00 N flip ATOM 0 H HIS A 25 -7.446 -6.924 -9.242 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.393 -7.147 -9.309 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.351 -4.906 -9.058 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.034 -4.592 -9.432 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -7.973 -4.705 -6.389 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -11.761 -6.028 -7.597 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -9.408 -5.122 -4.256 1.00 15.00 H new ATOM 400 N LEU A 26 -9.087 -7.549 -11.800 1.00 15.00 N ATOM 401 CA LEU A 26 -9.039 -7.552 -13.253 1.00 15.00 C ATOM 402 C LEU A 26 -10.446 -7.526 -13.843 1.00 15.00 C ATOM 403 O LEU A 26 -10.672 -6.942 -14.903 1.00 15.00 O ATOM 404 CB LEU A 26 -8.256 -8.779 -13.732 1.00 15.00 C ATOM 405 CG LEU A 26 -8.574 -9.267 -15.145 1.00 15.00 C ATOM 406 CD1 LEU A 26 -8.400 -8.138 -16.152 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.684 -10.448 -15.501 1.00 15.00 C ATOM 0 H LEU A 26 -8.786 -8.424 -11.370 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.528 -6.653 -13.598 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -7.192 -8.550 -13.679 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -8.441 -9.597 -13.036 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.614 -9.593 -15.178 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -8.631 -8.504 -17.152 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -9.074 -7.319 -15.901 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -7.370 -7.781 -16.125 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.918 -10.789 -16.510 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.639 -10.143 -15.454 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.857 -11.260 -14.794 1.00 15.00 H new ATOM 419 N SER A 27 -11.394 -8.142 -13.144 1.00 15.00 N ATOM 420 CA SER A 27 -12.779 -8.162 -13.599 1.00 15.00 C ATOM 421 C SER A 27 -13.336 -6.742 -13.618 1.00 15.00 C ATOM 422 O SER A 27 -14.184 -6.401 -14.442 1.00 15.00 O ATOM 423 CB SER A 27 -13.630 -9.049 -12.686 1.00 15.00 C ATOM 424 OG SER A 27 -13.779 -10.348 -13.231 1.00 15.00 O ATOM 0 H SER A 27 -11.229 -8.632 -12.264 1.00 15.00 H new ATOM 0 HA SER A 27 -12.812 -8.573 -14.608 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.165 -9.115 -11.702 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.611 -8.596 -12.545 1.00 15.00 H new ATOM 0 HG SER A 27 -14.325 -10.895 -12.628 1.00 15.00 H new ATOM 430 N ASN A 28 -12.835 -5.921 -12.701 1.00 15.00 N ATOM 431 CA ASN A 28 -13.249 -4.528 -12.593 1.00 15.00 C ATOM 432 C ASN A 28 -12.070 -3.676 -12.132 1.00 15.00 C ATOM 433 O ASN A 28 -12.029 -3.219 -10.990 1.00 15.00 O ATOM 434 CB ASN A 28 -14.413 -4.393 -11.609 1.00 15.00 C ATOM 435 CG ASN A 28 -15.296 -3.199 -11.918 1.00 15.00 C ATOM 436 OD1 ASN A 28 -15.604 -2.924 -13.077 1.00 15.00 O ATOM 437 ND2 ASN A 28 -15.706 -2.483 -10.878 1.00 15.00 N ATOM 0 H ASN A 28 -12.134 -6.201 -12.015 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.581 -4.181 -13.571 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.014 -5.302 -11.634 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.020 -4.299 -10.597 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.301 -1.668 -11.023 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -15.426 -2.748 -9.934 1.00 15.00 H new ATOM 444 N PRO A 29 -11.083 -3.464 -13.020 1.00 15.00 N ATOM 445 CA PRO A 29 -9.891 -2.688 -12.713 1.00 15.00 C ATOM 446 C PRO A 29 -10.076 -1.196 -12.971 1.00 15.00 C ATOM 447 O PRO A 29 -9.232 -0.556 -13.599 1.00 15.00 O ATOM 448 CB PRO A 29 -8.833 -3.272 -13.657 1.00 15.00 C ATOM 449 CG PRO A 29 -9.568 -4.091 -14.680 1.00 15.00 C ATOM 450 CD PRO A 29 -11.043 -3.978 -14.390 1.00 15.00 C ATOM 0 HA PRO A 29 -9.626 -2.756 -11.658 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.262 -2.477 -14.136 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.122 -3.888 -13.107 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.348 -3.732 -15.686 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.249 -5.132 -14.636 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.539 -3.302 -15.087 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.543 -4.943 -14.472 1.00 15.00 H new ATOM 458 N TYR A 30 -11.176 -0.646 -12.472 1.00 15.00 N ATOM 459 CA TYR A 30 -11.463 0.772 -12.639 1.00 15.00 C ATOM 460 C TYR A 30 -11.591 1.454 -11.279 1.00 15.00 C ATOM 461 O TYR A 30 -12.691 1.796 -10.844 1.00 15.00 O ATOM 462 CB TYR A 30 -12.746 0.962 -13.455 1.00 15.00 C ATOM 463 CG TYR A 30 -12.856 0.021 -14.636 1.00 15.00 C ATOM 464 CD1 TYR A 30 -11.726 -0.371 -15.344 1.00 15.00 C ATOM 465 CD2 TYR A 30 -14.087 -0.478 -15.040 1.00 15.00 C ATOM 466 CE1 TYR A 30 -11.820 -1.233 -16.421 1.00 15.00 C ATOM 467 CE2 TYR A 30 -14.191 -1.340 -16.116 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.054 -1.714 -16.802 1.00 15.00 C ATOM 469 OH TYR A 30 -13.152 -2.573 -17.873 1.00 15.00 O ATOM 0 H TYR A 30 -11.884 -1.161 -11.948 1.00 15.00 H new ATOM 0 HA TYR A 30 -10.636 1.232 -13.179 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.607 0.816 -12.803 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -12.790 1.990 -13.815 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -10.758 0.004 -15.048 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.979 -0.188 -14.504 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -10.932 -1.528 -16.960 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.157 -1.718 -16.418 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.091 -2.820 -18.010 1.00 15.00 H new ATOM 479 N PRO A 31 -10.456 1.654 -10.583 1.00 15.00 N ATOM 480 CA PRO A 31 -10.434 2.287 -9.262 1.00 15.00 C ATOM 481 C PRO A 31 -11.256 3.569 -9.205 1.00 15.00 C ATOM 482 O PRO A 31 -10.909 4.571 -9.831 1.00 15.00 O ATOM 483 CB PRO A 31 -8.953 2.598 -9.049 1.00 15.00 C ATOM 484 CG PRO A 31 -8.235 1.561 -9.837 1.00 15.00 C ATOM 485 CD PRO A 31 -9.102 1.267 -11.031 1.00 15.00 C ATOM 0 HA PRO A 31 -10.870 1.642 -8.499 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.705 3.601 -9.395 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.686 2.550 -7.993 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -7.253 1.918 -10.147 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.074 0.662 -9.242 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -8.790 1.840 -11.904 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.058 0.214 -11.309 1.00 15.00 H new ATOM 493 N SER A 32 -12.340 3.534 -8.438 1.00 15.00 N ATOM 494 CA SER A 32 -13.203 4.697 -8.285 1.00 15.00 C ATOM 495 C SER A 32 -12.537 5.736 -7.388 1.00 15.00 C ATOM 496 O SER A 32 -11.335 5.667 -7.133 1.00 15.00 O ATOM 497 CB SER A 32 -14.552 4.284 -7.694 1.00 15.00 C ATOM 498 OG SER A 32 -14.870 2.944 -8.032 1.00 15.00 O ATOM 0 H SER A 32 -12.641 2.713 -7.913 1.00 15.00 H new ATOM 0 HA SER A 32 -13.370 5.136 -9.269 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.526 4.392 -6.610 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.333 4.950 -8.062 1.00 15.00 H new ATOM 0 HG SER A 32 -15.736 2.705 -7.641 1.00 15.00 H new ATOM 504 N GLU A 33 -13.323 6.690 -6.905 1.00 15.00 N ATOM 505 CA GLU A 33 -12.802 7.734 -6.031 1.00 15.00 C ATOM 506 C GLU A 33 -12.187 7.128 -4.775 1.00 15.00 C ATOM 507 O GLU A 33 -11.151 7.586 -4.294 1.00 15.00 O ATOM 508 CB GLU A 33 -13.913 8.712 -5.650 1.00 15.00 C ATOM 509 CG GLU A 33 -15.220 8.033 -5.272 1.00 15.00 C ATOM 510 CD GLU A 33 -16.373 8.443 -6.167 1.00 15.00 C ATOM 511 OE1 GLU A 33 -16.718 9.643 -6.176 1.00 15.00 O ATOM 512 OE2 GLU A 33 -16.931 7.565 -6.858 1.00 15.00 O ATOM 0 H GLU A 33 -14.321 6.763 -7.103 1.00 15.00 H new ATOM 0 HA GLU A 33 -12.025 8.275 -6.572 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -13.576 9.323 -4.813 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -14.093 9.388 -6.486 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -15.091 6.952 -5.325 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -15.464 8.275 -4.238 1.00 15.00 H new ATOM 519 N GLU A 34 -12.833 6.094 -4.245 1.00 15.00 N ATOM 520 CA GLU A 34 -12.349 5.423 -3.044 1.00 15.00 C ATOM 521 C GLU A 34 -11.087 4.615 -3.336 1.00 15.00 C ATOM 522 O GLU A 34 -10.128 4.642 -2.566 1.00 15.00 O ATOM 523 CB GLU A 34 -13.435 4.507 -2.476 1.00 15.00 C ATOM 524 CG GLU A 34 -13.506 4.514 -0.958 1.00 15.00 C ATOM 525 CD GLU A 34 -14.298 3.347 -0.407 1.00 15.00 C ATOM 526 OE1 GLU A 34 -15.538 3.464 -0.307 1.00 15.00 O ATOM 527 OE2 GLU A 34 -13.680 2.313 -0.076 1.00 15.00 O ATOM 0 H GLU A 34 -13.693 5.703 -4.629 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.103 6.188 -2.307 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.402 4.811 -2.878 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.254 3.488 -2.818 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.495 4.487 -0.551 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -13.960 5.447 -0.623 1.00 15.00 H new ATOM 534 N ALA A 35 -11.100 3.893 -4.452 1.00 15.00 N ATOM 535 CA ALA A 35 -9.965 3.070 -4.849 1.00 15.00 C ATOM 536 C ALA A 35 -8.718 3.919 -5.073 1.00 15.00 C ATOM 537 O ALA A 35 -7.684 3.694 -4.445 1.00 15.00 O ATOM 538 CB ALA A 35 -10.302 2.282 -6.103 1.00 15.00 C ATOM 0 H ALA A 35 -11.888 3.862 -5.099 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.753 2.372 -4.039 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.446 1.671 -6.390 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.159 1.637 -5.908 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.543 2.971 -6.912 1.00 15.00 H new ATOM 544 N LYS A 36 -8.820 4.895 -5.972 1.00 15.00 N ATOM 545 CA LYS A 36 -7.693 5.773 -6.270 1.00 15.00 C ATOM 546 C LYS A 36 -7.145 6.387 -4.989 1.00 15.00 C ATOM 547 O LYS A 36 -5.932 6.455 -4.790 1.00 15.00 O ATOM 548 CB LYS A 36 -8.113 6.873 -7.249 1.00 15.00 C ATOM 549 CG LYS A 36 -9.261 7.734 -6.749 1.00 15.00 C ATOM 550 CD LYS A 36 -8.758 9.025 -6.125 1.00 15.00 C ATOM 551 CE LYS A 36 -9.907 9.923 -5.693 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.481 11.343 -5.558 1.00 15.00 N ATOM 0 H LYS A 36 -9.667 5.097 -6.504 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.907 5.178 -6.735 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.254 7.512 -7.453 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.401 6.414 -8.195 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.931 7.966 -7.577 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.843 7.176 -6.015 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.132 8.793 -5.263 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -8.130 9.555 -6.841 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -10.715 9.854 -6.421 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -10.305 9.571 -4.741 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.292 11.922 -5.262 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -8.727 11.413 -4.845 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.125 11.687 -6.473 1.00 15.00 H new ATOM 566 N GLU A 37 -8.047 6.813 -4.114 1.00 15.00 N ATOM 567 CA GLU A 37 -7.651 7.398 -2.843 1.00 15.00 C ATOM 568 C GLU A 37 -6.978 6.341 -1.978 1.00 15.00 C ATOM 569 O GLU A 37 -5.965 6.605 -1.331 1.00 15.00 O ATOM 570 CB GLU A 37 -8.866 7.981 -2.119 1.00 15.00 C ATOM 571 CG GLU A 37 -8.903 9.500 -2.119 1.00 15.00 C ATOM 572 CD GLU A 37 -8.112 10.102 -0.976 1.00 15.00 C ATOM 573 OE1 GLU A 37 -6.874 9.933 -0.956 1.00 15.00 O ATOM 574 OE2 GLU A 37 -8.729 10.743 -0.099 1.00 15.00 O ATOM 0 H GLU A 37 -9.055 6.764 -4.262 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.945 8.207 -3.032 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.774 7.604 -2.589 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.869 7.626 -1.089 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -8.506 9.869 -3.065 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.938 9.835 -2.055 1.00 15.00 H new ATOM 581 N GLU A 38 -7.546 5.137 -1.984 1.00 15.00 N ATOM 582 CA GLU A 38 -7.000 4.027 -1.212 1.00 15.00 C ATOM 583 C GLU A 38 -5.546 3.779 -1.595 1.00 15.00 C ATOM 584 O GLU A 38 -4.655 3.822 -0.747 1.00 15.00 O ATOM 585 CB GLU A 38 -7.827 2.760 -1.443 1.00 15.00 C ATOM 586 CG GLU A 38 -8.906 2.538 -0.396 1.00 15.00 C ATOM 587 CD GLU A 38 -8.494 1.535 0.664 1.00 15.00 C ATOM 588 OE1 GLU A 38 -8.349 0.341 0.327 1.00 15.00 O ATOM 589 OE2 GLU A 38 -8.316 1.944 1.830 1.00 15.00 O ATOM 0 H GLU A 38 -8.385 4.907 -2.516 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.045 4.287 -0.154 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.293 2.815 -2.427 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.160 1.898 -1.454 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -9.144 3.488 0.082 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.816 2.190 -0.886 1.00 15.00 H new ATOM 596 N LEU A 39 -5.310 3.536 -2.882 1.00 15.00 N ATOM 597 CA LEU A 39 -3.959 3.302 -3.372 1.00 15.00 C ATOM 598 C LEU A 39 -3.076 4.503 -3.061 1.00 15.00 C ATOM 599 O LEU A 39 -1.904 4.359 -2.716 1.00 15.00 O ATOM 600 CB LEU A 39 -3.971 3.048 -4.881 1.00 15.00 C ATOM 601 CG LEU A 39 -5.007 2.028 -5.360 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.040 1.974 -6.879 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.704 0.654 -4.782 1.00 15.00 C ATOM 0 H LEU A 39 -6.034 3.497 -3.599 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.559 2.421 -2.871 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.152 3.994 -5.391 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.981 2.707 -5.184 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.990 2.341 -5.008 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.782 1.244 -7.201 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.303 2.956 -7.272 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.059 1.684 -7.254 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.449 -0.060 -5.132 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -3.714 0.333 -5.106 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -4.731 0.703 -3.693 1.00 15.00 H new ATOM 615 N ALA A 40 -3.658 5.692 -3.185 1.00 15.00 N ATOM 616 CA ALA A 40 -2.939 6.930 -2.917 1.00 15.00 C ATOM 617 C ALA A 40 -2.309 6.916 -1.524 1.00 15.00 C ATOM 618 O ALA A 40 -1.193 7.401 -1.335 1.00 15.00 O ATOM 619 CB ALA A 40 -3.873 8.123 -3.064 1.00 15.00 C ATOM 0 H ALA A 40 -4.628 5.823 -3.470 1.00 15.00 H new ATOM 0 HA ALA A 40 -2.134 7.017 -3.647 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -3.324 9.042 -2.861 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -4.268 8.153 -4.079 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.697 8.029 -2.357 1.00 15.00 H new ATOM 625 N LYS A 41 -3.031 6.361 -0.553 1.00 15.00 N ATOM 626 CA LYS A 41 -2.539 6.290 0.821 1.00 15.00 C ATOM 627 C LYS A 41 -1.357 5.332 0.934 1.00 15.00 C ATOM 628 O LYS A 41 -0.321 5.676 1.503 1.00 15.00 O ATOM 629 CB LYS A 41 -3.657 5.847 1.772 1.00 15.00 C ATOM 630 CG LYS A 41 -4.957 6.621 1.607 1.00 15.00 C ATOM 631 CD LYS A 41 -4.712 8.113 1.430 1.00 15.00 C ATOM 632 CE LYS A 41 -3.990 8.706 2.629 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.941 9.225 3.650 1.00 15.00 N ATOM 0 H LYS A 41 -3.956 5.955 -0.692 1.00 15.00 H new ATOM 0 HA LYS A 41 -2.204 7.288 1.104 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.855 4.787 1.613 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.310 5.956 2.799 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.500 6.238 0.743 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.590 6.458 2.480 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -4.122 8.281 0.529 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -5.664 8.625 1.288 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.352 7.946 3.080 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -3.338 9.514 2.297 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -4.409 9.621 4.451 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -5.533 9.968 3.227 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -5.547 8.449 3.986 1.00 15.00 H new ATOM 647 N LYS A 42 -1.520 4.126 0.393 1.00 15.00 N ATOM 648 CA LYS A 42 -0.466 3.115 0.436 1.00 15.00 C ATOM 649 C LYS A 42 0.886 3.712 0.056 1.00 15.00 C ATOM 650 O LYS A 42 1.888 3.489 0.735 1.00 15.00 O ATOM 651 CB LYS A 42 -0.807 1.963 -0.513 1.00 15.00 C ATOM 652 CG LYS A 42 -0.916 0.615 0.178 1.00 15.00 C ATOM 653 CD LYS A 42 -2.355 0.302 0.550 1.00 15.00 C ATOM 654 CE LYS A 42 -3.230 0.148 -0.684 1.00 15.00 C ATOM 655 NZ LYS A 42 -3.608 -1.272 -0.925 1.00 15.00 N ATOM 0 H LYS A 42 -2.372 3.825 -0.080 1.00 15.00 H new ATOM 0 HA LYS A 42 -0.400 2.739 1.457 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.751 2.183 -1.013 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.042 1.904 -1.288 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -0.530 -0.165 -0.478 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -0.297 0.612 1.075 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -2.388 -0.615 1.138 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -2.750 1.099 1.180 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.132 0.748 -0.566 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -2.701 0.535 -1.555 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -4.204 -1.333 -1.775 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -2.749 -1.841 -1.063 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.136 -1.635 -0.105 1.00 15.00 H new ATOM 669 N CYS A 43 0.902 4.465 -1.035 1.00 15.00 N ATOM 670 CA CYS A 43 2.127 5.091 -1.515 1.00 15.00 C ATOM 671 C CYS A 43 2.282 6.511 -0.972 1.00 15.00 C ATOM 672 O CYS A 43 3.360 7.100 -1.064 1.00 15.00 O ATOM 673 CB CYS A 43 2.136 5.121 -3.045 1.00 15.00 C ATOM 674 SG CYS A 43 3.306 3.968 -3.799 1.00 15.00 S ATOM 0 H CYS A 43 0.079 4.658 -1.606 1.00 15.00 H new ATOM 0 HA CYS A 43 2.967 4.497 -1.154 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.134 4.894 -3.408 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.374 6.132 -3.376 1.00 15.00 H new ATOM 0 HG CYS A 43 3.238 4.066 -5.094 1.00 15.00 H new ATOM 680 N GLY A 44 1.203 7.069 -0.425 1.00 15.00 N ATOM 681 CA GLY A 44 1.266 8.424 0.094 1.00 15.00 C ATOM 682 C GLY A 44 1.730 9.395 -0.972 1.00 15.00 C ATOM 683 O GLY A 44 2.452 10.352 -0.691 1.00 15.00 O ATOM 0 H GLY A 44 0.296 6.612 -0.333 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.284 8.723 0.460 1.00 15.00 H new ATOM 0 HA3 GLY A 44 1.947 8.460 0.944 1.00 15.00 H new ATOM 687 N ILE A 45 1.323 9.120 -2.206 1.00 15.00 N ATOM 688 CA ILE A 45 1.697 9.932 -3.352 1.00 15.00 C ATOM 689 C ILE A 45 0.527 10.806 -3.820 1.00 15.00 C ATOM 690 O ILE A 45 -0.102 11.501 -3.023 1.00 15.00 O ATOM 691 CB ILE A 45 2.198 9.016 -4.496 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.149 7.951 -4.836 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.503 8.348 -4.102 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.569 7.024 -5.955 1.00 15.00 C ATOM 0 H ILE A 45 0.724 8.327 -2.437 1.00 15.00 H new ATOM 0 HA ILE A 45 2.503 10.603 -3.057 1.00 15.00 H new ATOM 0 HB ILE A 45 2.366 9.633 -5.378 1.00 15.00 H new ATOM 0 HG12 ILE A 45 0.941 7.360 -3.944 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.218 8.445 -5.115 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.844 7.707 -4.915 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.256 9.110 -3.901 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.348 7.746 -3.206 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.779 6.297 -6.141 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.749 7.604 -6.860 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.483 6.502 -5.671 1.00 15.00 H new ATOM 706 N THR A 46 0.231 10.734 -5.104 1.00 15.00 N ATOM 707 CA THR A 46 -0.855 11.456 -5.711 1.00 15.00 C ATOM 708 C THR A 46 -1.466 10.533 -6.723 1.00 15.00 C ATOM 709 O THR A 46 -0.763 9.882 -7.497 1.00 15.00 O ATOM 710 CB THR A 46 -0.398 12.740 -6.384 1.00 15.00 C ATOM 711 OG1 THR A 46 0.633 12.482 -7.319 1.00 15.00 O ATOM 712 CG2 THR A 46 0.107 13.785 -5.412 1.00 15.00 C ATOM 0 H THR A 46 0.754 10.157 -5.763 1.00 15.00 H new ATOM 0 HA THR A 46 -1.569 11.756 -4.945 1.00 15.00 H new ATOM 0 HB THR A 46 -1.286 13.133 -6.879 1.00 15.00 H new ATOM 0 HG1 THR A 46 0.910 13.322 -7.741 1.00 15.00 H new ATOM 0 HG21 THR A 46 0.416 14.674 -5.962 1.00 15.00 H new ATOM 0 HG22 THR A 46 -0.688 14.048 -4.715 1.00 15.00 H new ATOM 0 HG23 THR A 46 0.957 13.387 -4.859 1.00 15.00 H new ATOM 720 N VAL A 47 -2.758 10.425 -6.671 1.00 15.00 N ATOM 721 CA VAL A 47 -3.467 9.532 -7.520 1.00 15.00 C ATOM 722 C VAL A 47 -3.093 9.628 -8.972 1.00 15.00 C ATOM 723 O VAL A 47 -3.164 8.636 -9.675 1.00 15.00 O ATOM 724 CB VAL A 47 -4.956 9.694 -7.295 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.749 9.671 -8.582 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.334 8.592 -6.376 1.00 15.00 C ATOM 0 H VAL A 47 -3.349 10.959 -6.033 1.00 15.00 H new ATOM 0 HA VAL A 47 -3.169 8.521 -7.241 1.00 15.00 H new ATOM 0 HB VAL A 47 -5.186 10.669 -6.866 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.809 9.791 -8.358 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.420 10.486 -9.227 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.591 8.720 -9.090 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.402 8.644 -6.166 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.102 7.634 -6.842 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.776 8.687 -5.445 1.00 15.00 H new ATOM 736 N SER A 48 -2.672 10.777 -9.439 1.00 15.00 N ATOM 737 CA SER A 48 -2.283 10.861 -10.837 1.00 15.00 C ATOM 738 C SER A 48 -1.207 9.817 -11.110 1.00 15.00 C ATOM 739 O SER A 48 -1.158 9.234 -12.192 1.00 15.00 O ATOM 740 CB SER A 48 -1.802 12.265 -11.205 1.00 15.00 C ATOM 741 OG SER A 48 -1.154 12.888 -10.110 1.00 15.00 O ATOM 0 H SER A 48 -2.589 11.640 -8.902 1.00 15.00 H new ATOM 0 HA SER A 48 -3.152 10.659 -11.463 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.117 12.208 -12.051 1.00 15.00 H new ATOM 0 HB3 SER A 48 -2.650 12.872 -11.522 1.00 15.00 H new ATOM 0 HG SER A 48 -0.855 13.783 -10.373 1.00 15.00 H new ATOM 747 N GLN A 49 -0.395 9.526 -10.092 1.00 15.00 N ATOM 748 CA GLN A 49 0.611 8.482 -10.213 1.00 15.00 C ATOM 749 C GLN A 49 -0.140 7.174 -10.414 1.00 15.00 C ATOM 750 O GLN A 49 0.214 6.344 -11.251 1.00 15.00 O ATOM 751 CB GLN A 49 1.486 8.415 -8.961 1.00 15.00 C ATOM 752 CG GLN A 49 1.927 9.776 -8.448 1.00 15.00 C ATOM 753 CD GLN A 49 3.403 10.036 -8.671 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.257 9.331 -8.133 1.00 15.00 O ATOM 755 NE2 GLN A 49 3.712 11.052 -9.468 1.00 15.00 N ATOM 0 H GLN A 49 -0.417 9.995 -9.187 1.00 15.00 H new ATOM 0 HA GLN A 49 1.278 8.684 -11.051 1.00 15.00 H new ATOM 0 HB2 GLN A 49 0.937 7.900 -8.172 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.370 7.815 -9.178 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.346 10.553 -8.946 1.00 15.00 H new ATOM 0 HG3 GLN A 49 1.707 9.847 -7.383 1.00 15.00 H new ATOM 0 HE21 GLN A 49 2.972 11.610 -9.893 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.690 11.274 -9.655 1.00 15.00 H new ATOM 764 N VAL A 50 -1.233 7.055 -9.663 1.00 15.00 N ATOM 765 CA VAL A 50 -2.133 5.924 -9.750 1.00 15.00 C ATOM 766 C VAL A 50 -2.981 6.110 -11.004 1.00 15.00 C ATOM 767 O VAL A 50 -2.935 5.300 -11.927 1.00 15.00 O ATOM 768 CB VAL A 50 -3.036 5.858 -8.493 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.187 4.876 -8.669 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.209 5.503 -7.266 1.00 15.00 C ATOM 0 H VAL A 50 -1.515 7.751 -8.973 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.572 4.991 -9.803 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.474 6.846 -8.350 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.794 4.861 -7.764 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.802 5.184 -9.514 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.789 3.878 -8.855 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.857 5.460 -6.390 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.735 4.533 -7.415 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.441 6.262 -7.113 1.00 15.00 H new ATOM 780 N SER A 51 -3.726 7.219 -11.034 1.00 15.00 N ATOM 781 CA SER A 51 -4.571 7.573 -12.171 1.00 15.00 C ATOM 782 C SER A 51 -3.912 7.183 -13.493 1.00 15.00 C ATOM 783 O SER A 51 -4.547 6.593 -14.371 1.00 15.00 O ATOM 784 CB SER A 51 -4.859 9.074 -12.168 1.00 15.00 C ATOM 785 OG SER A 51 -6.170 9.342 -12.632 1.00 15.00 O ATOM 0 H SER A 51 -3.758 7.894 -10.270 1.00 15.00 H new ATOM 0 HA SER A 51 -5.506 7.022 -12.075 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.739 9.469 -11.159 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.134 9.588 -12.799 1.00 15.00 H new ATOM 0 HG SER A 51 -6.330 10.309 -12.619 1.00 15.00 H new ATOM 791 N ASN A 52 -2.631 7.507 -13.622 1.00 15.00 N ATOM 792 CA ASN A 52 -1.879 7.184 -14.830 1.00 15.00 C ATOM 793 C ASN A 52 -1.680 5.677 -14.959 1.00 15.00 C ATOM 794 O ASN A 52 -1.885 5.104 -16.029 1.00 15.00 O ATOM 795 CB ASN A 52 -0.523 7.891 -14.821 1.00 15.00 C ATOM 796 CG ASN A 52 -0.044 8.239 -16.216 1.00 15.00 C ATOM 797 OD1 ASN A 52 1.075 7.905 -16.603 1.00 15.00 O ATOM 798 ND2 ASN A 52 -0.894 8.915 -16.980 1.00 15.00 N ATOM 0 H ASN A 52 -2.091 7.993 -12.906 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.454 7.532 -15.688 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.595 8.802 -14.227 1.00 15.00 H new ATOM 0 HB3 ASN A 52 0.214 7.251 -14.336 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -0.629 9.178 -17.929 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -1.812 9.171 -16.618 1.00 15.00 H new ATOM 805 N TRP A 53 -1.283 5.040 -13.861 1.00 15.00 N ATOM 806 CA TRP A 53 -1.059 3.598 -13.846 1.00 15.00 C ATOM 807 C TRP A 53 -2.265 2.848 -14.394 1.00 15.00 C ATOM 808 O TRP A 53 -2.138 2.003 -15.280 1.00 15.00 O ATOM 809 CB TRP A 53 -0.787 3.124 -12.419 1.00 15.00 C ATOM 810 CG TRP A 53 -0.139 1.774 -12.348 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.166 1.503 -12.054 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.772 0.510 -12.574 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.383 0.146 -12.080 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.209 -0.485 -12.400 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.073 0.122 -12.907 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.072 -1.842 -12.546 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.350 -1.224 -13.052 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.355 -2.192 -12.871 1.00 15.00 C ATOM 0 H TRP A 53 -1.109 5.501 -12.968 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.196 3.390 -14.479 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.147 3.851 -11.919 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.728 3.096 -11.869 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.918 2.246 -11.833 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.273 -0.316 -11.892 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.848 0.861 -13.048 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.694 -2.590 -12.408 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.352 -1.535 -13.310 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.605 -3.236 -12.990 1.00 15.00 H new ATOM 829 N PHE A 54 -3.435 3.155 -13.847 1.00 15.00 N ATOM 830 CA PHE A 54 -4.667 2.501 -14.265 1.00 15.00 C ATOM 831 C PHE A 54 -5.226 3.110 -15.535 1.00 15.00 C ATOM 832 O PHE A 54 -6.255 2.676 -16.048 1.00 15.00 O ATOM 833 CB PHE A 54 -5.697 2.539 -13.153 1.00 15.00 C ATOM 834 CG PHE A 54 -5.143 2.010 -11.870 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.236 2.762 -11.158 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.495 0.759 -11.398 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.684 2.294 -9.991 1.00 15.00 C ATOM 838 CE2 PHE A 54 -4.946 0.273 -10.227 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.037 1.042 -9.520 1.00 15.00 C ATOM 0 H PHE A 54 -3.556 3.853 -13.113 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.427 1.460 -14.482 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.038 3.564 -13.007 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.568 1.952 -13.443 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.953 3.738 -11.524 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.204 0.158 -11.948 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -2.978 2.900 -9.443 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.225 -0.705 -9.864 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.605 0.666 -8.604 1.00 15.00 H new ATOM 849 N GLY A 55 -4.539 4.101 -16.058 1.00 15.00 N ATOM 850 CA GLY A 55 -4.986 4.702 -17.290 1.00 15.00 C ATOM 851 C GLY A 55 -4.499 3.883 -18.466 1.00 15.00 C ATOM 852 O GLY A 55 -5.276 3.487 -19.336 1.00 15.00 O ATOM 0 H GLY A 55 -3.689 4.499 -15.660 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.074 4.762 -17.302 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -4.610 5.722 -17.365 1.00 15.00 H new ATOM 856 N ASN A 56 -3.199 3.613 -18.460 1.00 15.00 N ATOM 857 CA ASN A 56 -2.552 2.813 -19.489 1.00 15.00 C ATOM 858 C ASN A 56 -2.319 1.383 -19.011 1.00 15.00 C ATOM 859 O ASN A 56 -2.736 0.419 -19.652 1.00 15.00 O ATOM 860 CB ASN A 56 -1.230 3.457 -19.912 1.00 15.00 C ATOM 861 CG ASN A 56 -0.337 3.795 -18.735 1.00 15.00 C ATOM 862 OD1 ASN A 56 -0.523 4.816 -18.072 1.00 15.00 O ATOM 863 ND2 ASN A 56 0.641 2.937 -18.468 1.00 15.00 N ATOM 0 H ASN A 56 -2.562 3.946 -17.736 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.216 2.774 -20.353 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.700 2.780 -20.582 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -1.438 4.366 -20.477 1.00 15.00 H new ATOM 0 HD21 ASN A 56 1.274 3.112 -17.688 1.00 15.00 H new ATOM 0 HD22 ASN A 56 0.759 2.103 -19.043 1.00 15.00 H new ATOM 870 N LYS A 57 -1.619 1.268 -17.880 1.00 15.00 N ATOM 871 CA LYS A 57 -1.282 -0.025 -17.300 1.00 15.00 C ATOM 872 C LYS A 57 -2.520 -0.785 -16.844 1.00 15.00 C ATOM 873 O LYS A 57 -2.448 -1.986 -16.583 1.00 15.00 O ATOM 874 CB LYS A 57 -0.323 0.151 -16.125 1.00 15.00 C ATOM 875 CG LYS A 57 0.725 -0.947 -16.032 1.00 15.00 C ATOM 876 CD LYS A 57 1.978 -0.463 -15.321 1.00 15.00 C ATOM 877 CE LYS A 57 2.996 -1.581 -15.159 1.00 15.00 C ATOM 878 NZ LYS A 57 3.612 -1.579 -13.804 1.00 15.00 N ATOM 0 H LYS A 57 -1.274 2.066 -17.347 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.797 -0.611 -18.081 1.00 15.00 H new ATOM 0 HB2 LYS A 57 0.178 1.115 -16.216 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -0.896 0.176 -15.198 1.00 15.00 H new ATOM 0 HG2 LYS A 57 0.311 -1.803 -15.499 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.984 -1.290 -17.034 1.00 15.00 H new ATOM 0 HD2 LYS A 57 2.423 0.357 -15.885 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.711 -0.068 -14.341 1.00 15.00 H new ATOM 0 HE2 LYS A 57 2.512 -2.541 -15.336 1.00 15.00 H new ATOM 0 HE3 LYS A 57 3.776 -1.474 -15.913 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 4.348 -2.312 -13.756 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 4.038 -0.649 -13.618 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 2.881 -1.775 -13.090 1.00 15.00 H new