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= -0.417 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.0246 USER MOD Set 2.1: A 24 SER OG : rot -91:sc= 1.24 USER MOD Set 2.2: A 25 HIS : no HD1:sc= -0.0887 X(o=1.2,f=1.2) USER MOD Single : A 13 GLN : amide:sc= -3.94 X(o=-3.9,f=-4.3!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0225 X(o=-0.023,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.0618 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.589 K(o=0.59,f=-0.42) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -170:sc= -0.124 (180deg=-0.317) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0429) USER MOD Single : A 43 CYS SG : rot 173:sc= -4.25! USER MOD Single : A 49 GLN : amide:sc= -0.332 X(o=-0.33,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -2.59 K(o=-2.6,f=-4.3!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 7.358 -1.380 -3.095 1.00 15.00 N ATOM 187 CA GLN A 13 6.424 -2.405 -3.551 1.00 15.00 C ATOM 188 C GLN A 13 5.067 -1.818 -3.940 1.00 15.00 C ATOM 189 O GLN A 13 4.097 -2.555 -4.112 1.00 15.00 O ATOM 190 CB GLN A 13 6.240 -3.469 -2.468 1.00 15.00 C ATOM 191 CG GLN A 13 7.286 -4.571 -2.517 1.00 15.00 C ATOM 192 CD GLN A 13 7.195 -5.404 -3.781 1.00 15.00 C ATOM 193 OE1 GLN A 13 6.568 -6.464 -3.795 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.825 -4.930 -4.852 1.00 15.00 N ATOM 0 HA GLN A 13 6.853 -2.860 -4.444 1.00 15.00 H new ATOM 0 HB2 GLN A 13 6.274 -2.990 -1.490 1.00 15.00 H new ATOM 0 HB3 GLN A 13 5.250 -3.914 -2.571 1.00 15.00 H new ATOM 0 HG2 GLN A 13 8.279 -4.128 -2.449 1.00 15.00 H new ATOM 0 HG3 GLN A 13 7.166 -5.220 -1.649 1.00 15.00 H new ATOM 0 HE21 GLN A 13 8.333 -4.047 -4.796 1.00 15.00 H new ATOM 0 HE22 GLN A 13 7.800 -5.449 -5.730 1.00 15.00 H new ATOM 203 N ALA A 14 4.994 -0.498 -4.087 1.00 15.00 N ATOM 204 CA ALA A 14 3.743 0.150 -4.464 1.00 15.00 C ATOM 205 C ALA A 14 3.239 -0.390 -5.798 1.00 15.00 C ATOM 206 O ALA A 14 2.099 -0.836 -5.909 1.00 15.00 O ATOM 207 CB ALA A 14 3.930 1.658 -4.533 1.00 15.00 C ATOM 0 H ALA A 14 5.779 0.139 -3.952 1.00 15.00 H new ATOM 0 HA ALA A 14 2.995 -0.072 -3.703 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.988 2.129 -4.815 1.00 15.00 H new ATOM 0 HB2 ALA A 14 4.244 2.031 -3.558 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.692 1.897 -5.275 1.00 15.00 H new ATOM 213 N THR A 15 4.102 -0.366 -6.806 1.00 15.00 N ATOM 214 CA THR A 15 3.743 -0.878 -8.124 1.00 15.00 C ATOM 215 C THR A 15 3.264 -2.320 -8.006 1.00 15.00 C ATOM 216 O THR A 15 2.478 -2.795 -8.824 1.00 15.00 O ATOM 217 CB THR A 15 4.948 -0.792 -9.065 1.00 15.00 C ATOM 218 OG1 THR A 15 5.174 0.546 -9.469 1.00 15.00 O ATOM 219 CG2 THR A 15 4.809 -1.632 -10.319 1.00 15.00 C ATOM 0 H THR A 15 5.051 0.001 -6.738 1.00 15.00 H new ATOM 0 HA THR A 15 2.936 -0.272 -8.536 1.00 15.00 H new ATOM 0 HB THR A 15 5.785 -1.182 -8.485 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.949 0.580 -10.068 1.00 15.00 H new ATOM 0 HG21 THR A 15 5.702 -1.518 -10.934 1.00 15.00 H new ATOM 0 HG22 THR A 15 4.689 -2.680 -10.044 1.00 15.00 H new ATOM 0 HG23 THR A 15 3.936 -1.303 -10.882 1.00 15.00 H new ATOM 227 N GLU A 16 3.721 -3.001 -6.958 1.00 15.00 N ATOM 228 CA GLU A 16 3.316 -4.376 -6.707 1.00 15.00 C ATOM 229 C GLU A 16 1.955 -4.361 -6.040 1.00 15.00 C ATOM 230 O GLU A 16 1.120 -5.238 -6.260 1.00 15.00 O ATOM 231 CB GLU A 16 4.340 -5.094 -5.826 1.00 15.00 C ATOM 232 CG GLU A 16 5.456 -5.759 -6.612 1.00 15.00 C ATOM 233 CD GLU A 16 4.937 -6.673 -7.706 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.657 -6.171 -8.815 1.00 15.00 O ATOM 235 OE2 GLU A 16 4.811 -7.890 -7.455 1.00 15.00 O ATOM 0 H GLU A 16 4.372 -2.621 -6.271 1.00 15.00 H new ATOM 0 HA GLU A 16 3.260 -4.919 -7.650 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.774 -4.377 -5.130 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.828 -5.848 -5.229 1.00 15.00 H new ATOM 0 HG2 GLU A 16 6.090 -4.991 -7.056 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.082 -6.334 -5.930 1.00 15.00 H new ATOM 242 N ILE A 17 1.736 -3.315 -5.253 1.00 15.00 N ATOM 243 CA ILE A 17 0.478 -3.109 -4.571 1.00 15.00 C ATOM 244 C ILE A 17 -0.593 -2.837 -5.615 1.00 15.00 C ATOM 245 O ILE A 17 -1.714 -3.338 -5.540 1.00 15.00 O ATOM 246 CB ILE A 17 0.587 -1.902 -3.616 1.00 15.00 C ATOM 247 CG1 ILE A 17 1.388 -2.261 -2.360 1.00 15.00 C ATOM 248 CG2 ILE A 17 -0.791 -1.374 -3.242 1.00 15.00 C ATOM 249 CD1 ILE A 17 1.085 -3.634 -1.812 1.00 15.00 C ATOM 0 H ILE A 17 2.430 -2.589 -5.074 1.00 15.00 H new ATOM 0 HA ILE A 17 0.223 -3.994 -3.988 1.00 15.00 H new ATOM 0 HB ILE A 17 1.122 -1.112 -4.143 1.00 15.00 H new ATOM 0 HG12 ILE A 17 2.452 -2.199 -2.590 1.00 15.00 H new ATOM 0 HG13 ILE A 17 1.185 -1.519 -1.587 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -0.684 -0.524 -2.568 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.317 -1.059 -4.143 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.360 -2.161 -2.746 1.00 15.00 H new ATOM 0 HD11 ILE A 17 1.691 -3.813 -0.924 1.00 15.00 H new ATOM 0 HD12 ILE A 17 0.029 -3.696 -1.549 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.316 -4.386 -2.567 1.00 15.00 H new ATOM 261 N LEU A 18 -0.201 -2.044 -6.601 1.00 15.00 N ATOM 262 CA LEU A 18 -1.067 -1.679 -7.706 1.00 15.00 C ATOM 263 C LEU A 18 -1.238 -2.861 -8.645 1.00 15.00 C ATOM 264 O LEU A 18 -2.312 -3.080 -9.201 1.00 15.00 O ATOM 265 CB LEU A 18 -0.438 -0.517 -8.459 1.00 15.00 C ATOM 266 CG LEU A 18 -0.171 0.733 -7.619 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.517 1.800 -8.455 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.467 1.268 -7.024 1.00 15.00 C ATOM 0 H LEU A 18 0.732 -1.635 -6.655 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.046 -1.390 -7.323 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.504 -0.853 -8.892 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.091 -0.246 -9.288 1.00 15.00 H new ATOM 0 HG LEU A 18 0.492 0.460 -6.798 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.699 2.682 -7.841 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.466 1.415 -8.827 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.120 2.069 -9.297 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.255 2.157 -6.430 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.158 1.524 -7.827 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -1.917 0.506 -6.388 1.00 15.00 H new ATOM 280 N ASN A 19 -0.163 -3.627 -8.807 1.00 15.00 N ATOM 281 CA ASN A 19 -0.188 -4.801 -9.668 1.00 15.00 C ATOM 282 C ASN A 19 -1.048 -5.872 -9.026 1.00 15.00 C ATOM 283 O ASN A 19 -1.910 -6.469 -9.671 1.00 15.00 O ATOM 284 CB ASN A 19 1.226 -5.334 -9.907 1.00 15.00 C ATOM 285 CG ASN A 19 1.314 -6.196 -11.151 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.521 -7.406 -11.068 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.161 -5.573 -12.314 1.00 15.00 N ATOM 0 H ASN A 19 0.734 -3.455 -8.353 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.609 -4.521 -10.634 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.917 -4.496 -9.999 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.544 -5.916 -9.042 1.00 15.00 H new ATOM 0 HD21 ASN A 19 1.214 -6.100 -13.186 1.00 15.00 H new ATOM 0 HD22 ASN A 19 0.991 -4.568 -12.335 1.00 15.00 H new ATOM 294 N GLU A 20 -0.824 -6.087 -7.736 1.00 15.00 N ATOM 295 CA GLU A 20 -1.595 -7.058 -6.984 1.00 15.00 C ATOM 296 C GLU A 20 -3.021 -6.554 -6.817 1.00 15.00 C ATOM 297 O GLU A 20 -3.962 -7.342 -6.721 1.00 15.00 O ATOM 298 CB GLU A 20 -0.959 -7.311 -5.616 1.00 15.00 C ATOM 299 CG GLU A 20 0.078 -8.423 -5.623 1.00 15.00 C ATOM 300 CD GLU A 20 0.180 -9.135 -4.289 1.00 15.00 C ATOM 301 OE1 GLU A 20 -0.862 -9.609 -3.788 1.00 15.00 O ATOM 302 OE2 GLU A 20 1.301 -9.222 -3.745 1.00 15.00 O ATOM 0 H GLU A 20 -0.113 -5.599 -7.191 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.607 -8.000 -7.532 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.490 -6.391 -5.267 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.743 -7.561 -4.901 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -0.176 -9.146 -6.398 1.00 15.00 H new ATOM 0 HG3 GLU A 20 1.051 -8.006 -5.883 1.00 15.00 H new ATOM 309 N TYR A 21 -3.177 -5.228 -6.792 1.00 15.00 N ATOM 310 CA TYR A 21 -4.497 -4.629 -6.649 1.00 15.00 C ATOM 311 C TYR A 21 -5.232 -4.617 -7.983 1.00 15.00 C ATOM 312 O TYR A 21 -6.449 -4.785 -8.037 1.00 15.00 O ATOM 313 CB TYR A 21 -4.390 -3.204 -6.107 1.00 15.00 C ATOM 314 CG TYR A 21 -5.718 -2.482 -6.070 1.00 15.00 C ATOM 315 CD1 TYR A 21 -6.749 -2.931 -5.254 1.00 15.00 C ATOM 316 CD2 TYR A 21 -5.944 -1.358 -6.854 1.00 15.00 C ATOM 317 CE1 TYR A 21 -7.966 -2.280 -5.221 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.161 -0.700 -6.826 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.167 -1.166 -6.006 1.00 15.00 C ATOM 320 OH TYR A 21 -9.380 -0.516 -5.975 1.00 15.00 O ATOM 0 H TYR A 21 -2.411 -4.558 -6.868 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.062 -5.234 -5.940 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -3.972 -3.235 -5.101 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -3.693 -2.638 -6.725 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.596 -3.803 -4.636 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.157 -0.991 -7.496 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -8.758 -2.643 -4.582 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.322 0.172 -7.442 1.00 15.00 H new ATOM 0 HH TYR A 21 -9.786 -0.622 -5.089 1.00 15.00 H new ATOM 330 N PHE A 22 -4.479 -4.406 -9.056 1.00 15.00 N ATOM 331 CA PHE A 22 -5.047 -4.358 -10.396 1.00 15.00 C ATOM 332 C PHE A 22 -5.422 -5.754 -10.879 1.00 15.00 C ATOM 333 O PHE A 22 -6.586 -6.033 -11.168 1.00 15.00 O ATOM 334 CB PHE A 22 -4.048 -3.716 -11.363 1.00 15.00 C ATOM 335 CG PHE A 22 -4.443 -3.840 -12.806 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.716 -3.484 -13.217 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.546 -4.316 -13.747 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.090 -3.599 -14.541 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.912 -4.433 -15.075 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.186 -4.075 -15.471 1.00 15.00 C ATOM 0 H PHE A 22 -3.469 -4.265 -9.023 1.00 15.00 H new ATOM 0 HA PHE A 22 -5.954 -3.755 -10.364 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -3.941 -2.660 -11.114 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.071 -4.177 -11.222 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.426 -3.112 -12.493 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.550 -4.599 -13.440 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.086 -3.318 -14.849 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.204 -4.803 -15.801 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.475 -4.167 -16.507 1.00 15.00 H new ATOM 350 N TYR A 23 -4.425 -6.624 -10.966 1.00 15.00 N ATOM 351 CA TYR A 23 -4.634 -7.994 -11.415 1.00 15.00 C ATOM 352 C TYR A 23 -5.764 -8.659 -10.633 1.00 15.00 C ATOM 353 O TYR A 23 -6.788 -9.025 -11.201 1.00 15.00 O ATOM 354 CB TYR A 23 -3.344 -8.799 -11.255 1.00 15.00 C ATOM 355 CG TYR A 23 -2.354 -8.594 -12.379 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.135 -7.331 -12.916 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.639 -9.664 -12.904 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.230 -7.140 -13.943 1.00 15.00 C ATOM 359 CE2 TYR A 23 -0.732 -9.479 -13.931 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.532 -8.216 -14.446 1.00 15.00 C ATOM 361 OH TYR A 23 0.370 -8.029 -15.468 1.00 15.00 O ATOM 0 H TYR A 23 -3.458 -6.403 -10.730 1.00 15.00 H new ATOM 0 HA TYR A 23 -4.915 -7.969 -12.468 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.871 -8.526 -10.312 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.593 -9.858 -11.191 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.681 -6.485 -12.525 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -1.794 -10.655 -12.504 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.071 -6.152 -14.349 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.183 -10.320 -14.328 1.00 15.00 H new ATOM 0 HH TYR A 23 0.778 -8.888 -15.706 1.00 15.00 H new ATOM 371 N SER A 24 -5.573 -8.789 -9.318 1.00 15.00 N ATOM 372 CA SER A 24 -6.578 -9.370 -8.431 1.00 15.00 C ATOM 373 C SER A 24 -7.962 -8.925 -8.855 1.00 15.00 C ATOM 374 O SER A 24 -8.942 -9.666 -8.779 1.00 15.00 O ATOM 375 CB SER A 24 -6.315 -8.957 -6.982 1.00 15.00 C ATOM 376 OG SER A 24 -6.539 -7.570 -6.798 1.00 15.00 O ATOM 0 H SER A 24 -4.720 -8.495 -8.842 1.00 15.00 H new ATOM 0 HA SER A 24 -6.517 -10.456 -8.499 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.964 -9.525 -6.315 1.00 15.00 H new ATOM 0 HB3 SER A 24 -5.288 -9.202 -6.712 1.00 15.00 H new ATOM 0 HG SER A 24 -5.702 -7.082 -6.941 1.00 15.00 H new ATOM 382 N HIS A 25 -8.005 -7.672 -9.272 1.00 15.00 N ATOM 383 CA HIS A 25 -9.218 -7.018 -9.692 1.00 15.00 C ATOM 384 C HIS A 25 -9.217 -6.759 -11.194 1.00 15.00 C ATOM 385 O HIS A 25 -9.733 -5.744 -11.661 1.00 15.00 O ATOM 386 CB HIS A 25 -9.310 -5.706 -8.939 1.00 15.00 C ATOM 387 CG HIS A 25 -9.656 -5.881 -7.496 1.00 15.00 C ATOM 388 ND1 HIS A 25 -10.805 -6.509 -7.069 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.983 -5.529 -6.376 1.00 15.00 C ATOM 390 CE1 HIS A 25 -10.824 -6.537 -5.750 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.730 -5.948 -5.304 1.00 15.00 N ATOM 0 H HIS A 25 -7.180 -7.075 -9.327 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.075 -7.656 -9.476 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.358 -5.182 -9.017 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.061 -5.074 -9.413 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.035 -5.014 -6.334 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.603 -6.969 -5.139 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.481 -5.825 -4.323 1.00 15.00 H new ATOM 400 N LEU A 26 -8.630 -7.680 -11.942 1.00 15.00 N ATOM 401 CA LEU A 26 -8.548 -7.558 -13.389 1.00 15.00 C ATOM 402 C LEU A 26 -9.931 -7.671 -14.030 1.00 15.00 C ATOM 403 O LEU A 26 -10.132 -7.251 -15.170 1.00 15.00 O ATOM 404 CB LEU A 26 -7.599 -8.621 -13.943 1.00 15.00 C ATOM 405 CG LEU A 26 -7.649 -8.829 -15.457 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.332 -7.531 -16.185 1.00 15.00 C ATOM 407 CD2 LEU A 26 -6.677 -9.924 -15.867 1.00 15.00 C ATOM 0 H LEU A 26 -8.201 -8.526 -11.568 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.154 -6.572 -13.635 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.580 -8.352 -13.665 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.822 -9.570 -13.457 1.00 15.00 H new ATOM 0 HG LEU A 26 -8.657 -9.137 -15.734 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.372 -7.698 -17.261 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.063 -6.771 -15.908 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.334 -7.193 -15.908 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.721 -10.064 -16.947 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -5.665 -9.639 -15.579 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -6.947 -10.855 -15.369 1.00 15.00 H new ATOM 419 N SER A 27 -10.888 -8.221 -13.286 1.00 15.00 N ATOM 420 CA SER A 27 -12.252 -8.362 -13.784 1.00 15.00 C ATOM 421 C SER A 27 -12.987 -7.029 -13.682 1.00 15.00 C ATOM 422 O SER A 27 -13.847 -6.712 -14.504 1.00 15.00 O ATOM 423 CB SER A 27 -13.001 -9.437 -12.994 1.00 15.00 C ATOM 424 OG SER A 27 -13.828 -10.212 -13.844 1.00 15.00 O ATOM 0 H SER A 27 -10.744 -8.575 -12.340 1.00 15.00 H new ATOM 0 HA SER A 27 -12.211 -8.665 -14.830 1.00 15.00 H new ATOM 0 HB2 SER A 27 -12.286 -10.085 -12.488 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.608 -8.967 -12.220 1.00 15.00 H new ATOM 0 HG SER A 27 -14.294 -10.893 -13.315 1.00 15.00 H new ATOM 430 N ASN A 28 -12.627 -6.249 -12.667 1.00 15.00 N ATOM 431 CA ASN A 28 -13.226 -4.939 -12.441 1.00 15.00 C ATOM 432 C ASN A 28 -12.188 -3.988 -11.849 1.00 15.00 C ATOM 433 O ASN A 28 -12.355 -3.480 -10.740 1.00 15.00 O ATOM 434 CB ASN A 28 -14.430 -5.056 -11.502 1.00 15.00 C ATOM 435 CG ASN A 28 -14.135 -5.910 -10.285 1.00 15.00 C ATOM 436 OD1 ASN A 28 -14.504 -7.084 -10.232 1.00 15.00 O ATOM 437 ND2 ASN A 28 -13.467 -5.325 -9.297 1.00 15.00 N ATOM 0 H ASN A 28 -11.916 -6.506 -11.982 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.570 -4.541 -13.396 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -14.733 -4.060 -11.178 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.272 -5.484 -12.047 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -13.241 -5.851 -8.453 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -13.180 -4.350 -9.383 1.00 15.00 H new ATOM 444 N PRO A 29 -11.087 -3.751 -12.583 1.00 15.00 N ATOM 445 CA PRO A 29 -10.003 -2.878 -12.134 1.00 15.00 C ATOM 446 C PRO A 29 -10.258 -1.405 -12.428 1.00 15.00 C ATOM 447 O PRO A 29 -9.388 -0.710 -12.953 1.00 15.00 O ATOM 448 CB PRO A 29 -8.817 -3.378 -12.951 1.00 15.00 C ATOM 449 CG PRO A 29 -9.417 -3.843 -14.236 1.00 15.00 C ATOM 450 CD PRO A 29 -10.806 -4.333 -13.910 1.00 15.00 C ATOM 0 HA PRO A 29 -9.867 -2.922 -11.053 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.088 -2.585 -13.118 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.296 -4.188 -12.440 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.453 -3.032 -14.963 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.818 -4.640 -14.677 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.531 -4.001 -14.653 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.850 -5.422 -13.886 1.00 15.00 H new ATOM 458 N TYR A 30 -11.451 -0.932 -12.091 1.00 15.00 N ATOM 459 CA TYR A 30 -11.807 0.462 -12.323 1.00 15.00 C ATOM 460 C TYR A 30 -11.823 1.236 -11.009 1.00 15.00 C ATOM 461 O TYR A 30 -12.887 1.543 -10.470 1.00 15.00 O ATOM 462 CB TYR A 30 -13.168 0.554 -13.017 1.00 15.00 C ATOM 463 CG TYR A 30 -13.106 0.308 -14.512 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.208 -0.607 -15.049 1.00 15.00 C ATOM 465 CD2 TYR A 30 -13.943 0.993 -15.383 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.146 -0.833 -16.410 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.888 0.773 -16.746 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.988 -0.141 -17.255 1.00 15.00 C ATOM 469 OH TYR A 30 -12.932 -0.362 -18.611 1.00 15.00 O ATOM 0 H TYR A 30 -12.186 -1.491 -11.658 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.055 0.908 -12.974 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.846 -0.171 -12.566 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.592 1.542 -12.837 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.547 -1.151 -14.390 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -14.648 1.709 -14.989 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.442 -1.548 -16.810 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -14.546 1.314 -17.410 1.00 15.00 H new ATOM 0 HH TYR A 30 -13.592 0.205 -19.062 1.00 15.00 H new ATOM 479 N PRO A 31 -10.633 1.559 -10.473 1.00 15.00 N ATOM 480 CA PRO A 31 -10.502 2.297 -9.211 1.00 15.00 C ATOM 481 C PRO A 31 -11.119 3.688 -9.282 1.00 15.00 C ATOM 482 O PRO A 31 -10.534 4.610 -9.849 1.00 15.00 O ATOM 483 CB PRO A 31 -8.985 2.395 -9.002 1.00 15.00 C ATOM 484 CG PRO A 31 -8.391 2.171 -10.349 1.00 15.00 C ATOM 485 CD PRO A 31 -9.321 1.227 -11.053 1.00 15.00 C ATOM 0 HA PRO A 31 -11.025 1.796 -8.397 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -8.704 3.371 -8.605 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -8.637 1.648 -8.289 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.298 3.109 -10.896 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -7.390 1.747 -10.270 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.307 1.377 -12.132 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.052 0.186 -10.873 1.00 15.00 H new ATOM 493 N SER A 32 -12.302 3.835 -8.694 1.00 15.00 N ATOM 494 CA SER A 32 -12.995 5.117 -8.683 1.00 15.00 C ATOM 495 C SER A 32 -12.330 6.075 -7.698 1.00 15.00 C ATOM 496 O SER A 32 -11.198 5.852 -7.272 1.00 15.00 O ATOM 497 CB SER A 32 -14.469 4.921 -8.317 1.00 15.00 C ATOM 498 OG SER A 32 -15.314 5.630 -9.207 1.00 15.00 O ATOM 0 H SER A 32 -12.800 3.082 -8.219 1.00 15.00 H new ATOM 0 HA SER A 32 -12.936 5.550 -9.682 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.716 3.860 -8.344 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.642 5.262 -7.296 1.00 15.00 H new ATOM 0 HG SER A 32 -16.250 5.487 -8.953 1.00 15.00 H new ATOM 504 N GLU A 33 -13.039 7.139 -7.337 1.00 15.00 N ATOM 505 CA GLU A 33 -12.512 8.124 -6.400 1.00 15.00 C ATOM 506 C GLU A 33 -12.144 7.468 -5.072 1.00 15.00 C ATOM 507 O GLU A 33 -11.167 7.851 -4.429 1.00 15.00 O ATOM 508 CB GLU A 33 -13.536 9.236 -6.166 1.00 15.00 C ATOM 509 CG GLU A 33 -13.357 10.432 -7.087 1.00 15.00 C ATOM 510 CD GLU A 33 -14.652 11.182 -7.324 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.447 10.739 -8.179 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.872 12.213 -6.654 1.00 15.00 O ATOM 0 H GLU A 33 -13.979 7.341 -7.678 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.610 8.556 -6.834 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.538 8.830 -6.302 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.466 9.571 -5.131 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -12.621 11.111 -6.656 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -12.957 10.094 -8.043 1.00 15.00 H new ATOM 519 N GLU A 34 -12.935 6.481 -4.667 1.00 15.00 N ATOM 520 CA GLU A 34 -12.696 5.773 -3.414 1.00 15.00 C ATOM 521 C GLU A 34 -11.461 4.881 -3.511 1.00 15.00 C ATOM 522 O GLU A 34 -10.753 4.677 -2.524 1.00 15.00 O ATOM 523 CB GLU A 34 -13.916 4.933 -3.041 1.00 15.00 C ATOM 524 CG GLU A 34 -13.764 4.193 -1.722 1.00 15.00 C ATOM 525 CD GLU A 34 -14.572 4.821 -0.604 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.058 5.756 0.047 1.00 15.00 O ATOM 527 OE2 GLU A 34 -15.718 4.380 -0.381 1.00 15.00 O ATOM 0 H GLU A 34 -13.748 6.152 -5.188 1.00 15.00 H new ATOM 0 HA GLU A 34 -12.520 6.517 -2.637 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.790 5.582 -2.986 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -14.105 4.210 -3.834 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -14.076 3.157 -1.853 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.712 4.175 -1.439 1.00 15.00 H new ATOM 534 N ALA A 35 -11.210 4.350 -4.702 1.00 15.00 N ATOM 535 CA ALA A 35 -10.064 3.478 -4.922 1.00 15.00 C ATOM 536 C ALA A 35 -8.780 4.285 -5.080 1.00 15.00 C ATOM 537 O ALA A 35 -7.803 4.057 -4.369 1.00 15.00 O ATOM 538 CB ALA A 35 -10.292 2.601 -6.144 1.00 15.00 C ATOM 0 H ALA A 35 -11.785 4.508 -5.530 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.955 2.839 -4.046 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.427 1.955 -6.295 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.180 1.988 -5.991 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.433 3.231 -7.023 1.00 15.00 H new ATOM 544 N LYS A 36 -8.788 5.234 -6.015 1.00 15.00 N ATOM 545 CA LYS A 36 -7.620 6.074 -6.258 1.00 15.00 C ATOM 546 C LYS A 36 -7.101 6.663 -4.952 1.00 15.00 C ATOM 547 O LYS A 36 -5.896 6.678 -4.701 1.00 15.00 O ATOM 548 CB LYS A 36 -7.962 7.191 -7.249 1.00 15.00 C ATOM 549 CG LYS A 36 -9.061 8.124 -6.770 1.00 15.00 C ATOM 550 CD LYS A 36 -8.488 9.373 -6.119 1.00 15.00 C ATOM 551 CE LYS A 36 -9.587 10.334 -5.693 1.00 15.00 C ATOM 552 NZ LYS A 36 -10.021 11.215 -6.813 1.00 15.00 N ATOM 0 H LYS A 36 -9.588 5.439 -6.614 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.835 5.454 -6.691 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.063 7.775 -7.447 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.266 6.743 -8.195 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.691 8.408 -7.613 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.699 7.601 -6.057 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -7.893 9.091 -5.250 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.817 9.873 -6.817 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -10.442 9.767 -5.325 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -9.232 10.948 -4.865 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.643 11.963 -6.445 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.186 11.647 -7.258 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -10.537 10.651 -7.518 1.00 15.00 H new ATOM 566 N GLU A 37 -8.018 7.132 -4.117 1.00 15.00 N ATOM 567 CA GLU A 37 -7.652 7.705 -2.830 1.00 15.00 C ATOM 568 C GLU A 37 -7.018 6.638 -1.945 1.00 15.00 C ATOM 569 O GLU A 37 -6.059 6.903 -1.223 1.00 15.00 O ATOM 570 CB GLU A 37 -8.879 8.302 -2.140 1.00 15.00 C ATOM 571 CG GLU A 37 -8.680 9.737 -1.680 1.00 15.00 C ATOM 572 CD GLU A 37 -9.181 9.972 -0.269 1.00 15.00 C ATOM 573 OE1 GLU A 37 -8.485 9.563 0.684 1.00 15.00 O ATOM 574 OE2 GLU A 37 -10.269 10.566 -0.117 1.00 15.00 O ATOM 0 H GLU A 37 -9.020 7.127 -4.308 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.928 8.503 -2.997 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.726 8.263 -2.825 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -9.137 7.686 -1.279 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.620 9.987 -1.732 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -9.200 10.409 -2.363 1.00 15.00 H new ATOM 581 N GLU A 38 -7.557 5.425 -2.018 1.00 15.00 N ATOM 582 CA GLU A 38 -7.041 4.312 -1.235 1.00 15.00 C ATOM 583 C GLU A 38 -5.605 4.000 -1.636 1.00 15.00 C ATOM 584 O GLU A 38 -4.701 4.007 -0.800 1.00 15.00 O ATOM 585 CB GLU A 38 -7.918 3.075 -1.423 1.00 15.00 C ATOM 586 CG GLU A 38 -9.095 3.012 -0.462 1.00 15.00 C ATOM 587 CD GLU A 38 -9.837 1.692 -0.537 1.00 15.00 C ATOM 588 OE1 GLU A 38 -10.758 1.575 -1.373 1.00 15.00 O ATOM 589 OE2 GLU A 38 -9.496 0.775 0.241 1.00 15.00 O ATOM 0 H GLU A 38 -8.352 5.190 -2.613 1.00 15.00 H new ATOM 0 HA GLU A 38 -7.057 4.596 -0.183 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.294 3.058 -2.446 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.306 2.183 -1.294 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.737 3.166 0.556 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.785 3.826 -0.684 1.00 15.00 H new ATOM 596 N LEU A 39 -5.396 3.737 -2.924 1.00 15.00 N ATOM 597 CA LEU A 39 -4.065 3.435 -3.433 1.00 15.00 C ATOM 598 C LEU A 39 -3.102 4.566 -3.097 1.00 15.00 C ATOM 599 O LEU A 39 -1.935 4.331 -2.784 1.00 15.00 O ATOM 600 CB LEU A 39 -4.107 3.218 -4.946 1.00 15.00 C ATOM 601 CG LEU A 39 -5.255 2.338 -5.446 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.124 2.087 -6.939 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.289 1.023 -4.682 1.00 15.00 C ATOM 0 H LEU A 39 -6.131 3.727 -3.631 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.715 2.519 -2.957 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.176 4.190 -5.435 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.164 2.770 -5.259 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.194 2.862 -5.269 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.949 1.460 -7.276 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.150 3.038 -7.471 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.179 1.583 -7.142 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -6.111 0.409 -5.050 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.348 0.493 -4.827 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.433 1.223 -3.620 1.00 15.00 H new ATOM 615 N ALA A 40 -3.602 5.797 -3.162 1.00 15.00 N ATOM 616 CA ALA A 40 -2.786 6.967 -2.861 1.00 15.00 C ATOM 617 C ALA A 40 -2.145 6.847 -1.479 1.00 15.00 C ATOM 618 O ALA A 40 -0.933 7.006 -1.334 1.00 15.00 O ATOM 619 CB ALA A 40 -3.618 8.238 -2.953 1.00 15.00 C ATOM 0 H ALA A 40 -4.566 6.009 -3.420 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.988 7.020 -3.602 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.991 9.100 -2.725 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -4.020 8.338 -3.961 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.440 8.188 -2.239 1.00 15.00 H new ATOM 625 N LYS A 41 -2.963 6.561 -0.468 1.00 15.00 N ATOM 626 CA LYS A 41 -2.471 6.414 0.897 1.00 15.00 C ATOM 627 C LYS A 41 -1.535 5.214 1.003 1.00 15.00 C ATOM 628 O LYS A 41 -0.465 5.300 1.606 1.00 15.00 O ATOM 629 CB LYS A 41 -3.640 6.235 1.874 1.00 15.00 C ATOM 630 CG LYS A 41 -4.469 7.488 2.194 1.00 15.00 C ATOM 631 CD LYS A 41 -4.037 8.746 1.443 1.00 15.00 C ATOM 632 CE LYS A 41 -4.791 8.894 0.136 1.00 15.00 C ATOM 633 NZ LYS A 41 -4.856 10.312 -0.313 1.00 15.00 N ATOM 0 H LYS A 41 -3.969 6.427 -0.570 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.923 7.320 1.156 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.311 5.478 1.467 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.244 5.841 2.810 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.515 7.284 1.963 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.411 7.682 3.265 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -4.211 9.622 2.067 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -2.966 8.704 1.245 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -4.306 8.292 -0.633 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -5.802 8.505 0.255 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -5.380 10.369 -1.210 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -5.342 10.883 0.408 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -3.892 10.677 -0.452 1.00 15.00 H new ATOM 647 N LYS A 42 -1.951 4.094 0.420 1.00 15.00 N ATOM 648 CA LYS A 42 -1.160 2.866 0.449 1.00 15.00 C ATOM 649 C LYS A 42 0.304 3.142 0.113 1.00 15.00 C ATOM 650 O LYS A 42 1.205 2.760 0.860 1.00 15.00 O ATOM 651 CB LYS A 42 -1.737 1.845 -0.535 1.00 15.00 C ATOM 652 CG LYS A 42 -1.996 0.482 0.084 1.00 15.00 C ATOM 653 CD LYS A 42 -3.129 0.538 1.093 1.00 15.00 C ATOM 654 CE LYS A 42 -4.478 0.300 0.433 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.689 -1.137 0.102 1.00 15.00 N ATOM 0 H LYS A 42 -2.836 4.010 -0.081 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.206 2.460 1.460 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -2.671 2.233 -0.942 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -1.048 1.730 -1.372 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -2.240 -0.235 -0.700 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.089 0.124 0.572 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -2.965 -0.211 1.867 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.131 1.510 1.586 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -5.272 0.640 1.098 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -4.547 0.896 -0.477 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.681 -1.288 -0.171 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -4.068 -1.406 -0.687 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.466 -1.721 0.933 1.00 15.00 H new ATOM 669 N CYS A 43 0.530 3.799 -1.018 1.00 15.00 N ATOM 670 CA CYS A 43 1.884 4.118 -1.460 1.00 15.00 C ATOM 671 C CYS A 43 2.313 5.509 -0.990 1.00 15.00 C ATOM 672 O CYS A 43 3.478 5.882 -1.120 1.00 15.00 O ATOM 673 CB CYS A 43 1.976 4.032 -2.985 1.00 15.00 C ATOM 674 SG CYS A 43 1.062 2.648 -3.705 1.00 15.00 S ATOM 0 H CYS A 43 -0.206 4.122 -1.646 1.00 15.00 H new ATOM 0 HA CYS A 43 2.560 3.388 -1.015 1.00 15.00 H new ATOM 0 HB2 CYS A 43 1.602 4.962 -3.413 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.025 3.948 -3.271 1.00 15.00 H new ATOM 0 HG CYS A 43 1.076 2.746 -5.001 1.00 15.00 H new ATOM 680 N GLY A 44 1.369 6.275 -0.446 1.00 15.00 N ATOM 681 CA GLY A 44 1.682 7.612 0.026 1.00 15.00 C ATOM 682 C GLY A 44 2.251 8.491 -1.070 1.00 15.00 C ATOM 683 O GLY A 44 3.196 9.247 -0.846 1.00 15.00 O ATOM 0 H GLY A 44 0.396 5.994 -0.324 1.00 15.00 H new ATOM 0 HA2 GLY A 44 0.780 8.074 0.427 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.398 7.547 0.845 1.00 15.00 H new ATOM 687 N ILE A 45 1.675 8.384 -2.262 1.00 15.00 N ATOM 688 CA ILE A 45 2.122 9.161 -3.407 1.00 15.00 C ATOM 689 C ILE A 45 1.060 10.183 -3.825 1.00 15.00 C ATOM 690 O ILE A 45 0.572 10.960 -3.004 1.00 15.00 O ATOM 691 CB ILE A 45 2.477 8.218 -4.583 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.307 7.281 -4.898 1.00 15.00 C ATOM 693 CG2 ILE A 45 3.717 7.408 -4.249 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.567 6.367 -6.076 1.00 15.00 C ATOM 0 H ILE A 45 0.892 7.761 -2.459 1.00 15.00 H new ATOM 0 HA ILE A 45 3.017 9.714 -3.123 1.00 15.00 H new ATOM 0 HB ILE A 45 2.678 8.828 -5.464 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.090 6.675 -4.019 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.418 7.878 -5.101 1.00 15.00 H new ATOM 0 HG21 ILE A 45 3.957 6.749 -5.083 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.554 8.082 -4.067 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.532 6.811 -3.356 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.697 5.731 -6.242 1.00 15.00 H new ATOM 0 HD12 ILE A 45 1.754 6.966 -6.967 1.00 15.00 H new ATOM 0 HD13 ILE A 45 2.437 5.744 -5.868 1.00 15.00 H new ATOM 706 N THR A 46 0.694 10.149 -5.090 1.00 15.00 N ATOM 707 CA THR A 46 -0.312 11.011 -5.650 1.00 15.00 C ATOM 708 C THR A 46 -1.047 10.205 -6.679 1.00 15.00 C ATOM 709 O THR A 46 -0.440 9.509 -7.493 1.00 15.00 O ATOM 710 CB THR A 46 0.280 12.259 -6.288 1.00 15.00 C ATOM 711 OG1 THR A 46 1.225 11.915 -7.287 1.00 15.00 O ATOM 712 CG2 THR A 46 0.963 13.176 -5.298 1.00 15.00 C ATOM 0 H THR A 46 1.100 9.504 -5.768 1.00 15.00 H new ATOM 0 HA THR A 46 -0.974 11.361 -4.858 1.00 15.00 H new ATOM 0 HB THR A 46 -0.569 12.791 -6.718 1.00 15.00 H new ATOM 0 HG1 THR A 46 1.592 12.732 -7.685 1.00 15.00 H new ATOM 0 HG21 THR A 46 1.362 14.045 -5.822 1.00 15.00 H new ATOM 0 HG22 THR A 46 0.243 13.503 -4.548 1.00 15.00 H new ATOM 0 HG23 THR A 46 1.778 12.642 -4.809 1.00 15.00 H new ATOM 720 N VAL A 47 -2.343 10.247 -6.603 1.00 15.00 N ATOM 721 CA VAL A 47 -3.163 9.478 -7.471 1.00 15.00 C ATOM 722 C VAL A 47 -2.802 9.604 -8.924 1.00 15.00 C ATOM 723 O VAL A 47 -2.948 8.645 -9.662 1.00 15.00 O ATOM 724 CB VAL A 47 -4.621 9.801 -7.214 1.00 15.00 C ATOM 725 CG1 VAL A 47 -5.425 9.918 -8.488 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.115 8.715 -6.330 1.00 15.00 C ATOM 0 H VAL A 47 -2.857 10.819 -5.933 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.982 8.429 -7.238 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.731 10.778 -6.744 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -6.462 10.150 -8.244 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -5.011 10.713 -9.108 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.383 8.975 -9.033 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.167 8.883 -6.101 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -5.002 7.755 -6.835 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.539 8.709 -5.405 1.00 15.00 H new ATOM 736 N SER A 48 -2.314 10.739 -9.353 1.00 15.00 N ATOM 737 CA SER A 48 -1.942 10.850 -10.753 1.00 15.00 C ATOM 738 C SER A 48 -0.945 9.746 -11.086 1.00 15.00 C ATOM 739 O SER A 48 -0.927 9.229 -12.200 1.00 15.00 O ATOM 740 CB SER A 48 -1.373 12.231 -11.081 1.00 15.00 C ATOM 741 OG SER A 48 -0.666 12.767 -9.976 1.00 15.00 O ATOM 0 H SER A 48 -2.166 11.573 -8.785 1.00 15.00 H new ATOM 0 HA SER A 48 -2.834 10.731 -11.368 1.00 15.00 H new ATOM 0 HB2 SER A 48 -0.708 12.159 -11.942 1.00 15.00 H new ATOM 0 HB3 SER A 48 -2.183 12.905 -11.360 1.00 15.00 H new ATOM 0 HG SER A 48 -0.311 13.649 -10.212 1.00 15.00 H new ATOM 747 N GLN A 49 -0.167 9.334 -10.082 1.00 15.00 N ATOM 748 CA GLN A 49 0.760 8.227 -10.260 1.00 15.00 C ATOM 749 C GLN A 49 -0.080 6.984 -10.513 1.00 15.00 C ATOM 750 O GLN A 49 0.217 6.165 -11.383 1.00 15.00 O ATOM 751 CB GLN A 49 1.637 8.041 -9.016 1.00 15.00 C ATOM 752 CG GLN A 49 2.188 9.341 -8.454 1.00 15.00 C ATOM 753 CD GLN A 49 3.661 9.531 -8.758 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.429 9.989 -7.911 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.065 9.179 -9.973 1.00 15.00 N ATOM 0 H GLN A 49 -0.164 9.748 -9.150 1.00 15.00 H new ATOM 0 HA GLN A 49 1.432 8.420 -11.096 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.054 7.540 -8.243 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.469 7.382 -9.265 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.625 10.178 -8.867 1.00 15.00 H new ATOM 0 HG3 GLN A 49 2.039 9.358 -7.374 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.395 8.804 -10.644 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.045 9.284 -10.235 1.00 15.00 H new ATOM 764 N VAL A 50 -1.178 6.908 -9.762 1.00 15.00 N ATOM 765 CA VAL A 50 -2.154 5.842 -9.884 1.00 15.00 C ATOM 766 C VAL A 50 -3.063 6.158 -11.070 1.00 15.00 C ATOM 767 O VAL A 50 -3.170 5.378 -12.016 1.00 15.00 O ATOM 768 CB VAL A 50 -2.993 5.729 -8.590 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.175 4.784 -8.761 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.115 5.288 -7.426 1.00 15.00 C ATOM 0 H VAL A 50 -1.411 7.596 -9.046 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.645 4.891 -10.042 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.398 6.717 -8.372 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.738 4.733 -7.829 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.823 5.152 -9.557 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.811 3.790 -9.020 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.720 5.213 -6.522 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.675 4.316 -7.650 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.321 6.019 -7.272 1.00 15.00 H new ATOM 780 N SER A 51 -3.695 7.333 -11.010 1.00 15.00 N ATOM 781 CA SER A 51 -4.583 7.809 -12.065 1.00 15.00 C ATOM 782 C SER A 51 -4.071 7.413 -13.448 1.00 15.00 C ATOM 783 O SER A 51 -4.822 6.901 -14.278 1.00 15.00 O ATOM 784 CB SER A 51 -4.722 9.329 -11.989 1.00 15.00 C ATOM 785 OG SER A 51 -6.034 9.738 -12.338 1.00 15.00 O ATOM 0 H SER A 51 -3.603 7.979 -10.226 1.00 15.00 H new ATOM 0 HA SER A 51 -5.556 7.342 -11.913 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.488 9.669 -10.980 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.001 9.798 -12.659 1.00 15.00 H new ATOM 0 HG SER A 51 -6.099 10.714 -12.280 1.00 15.00 H new ATOM 791 N ASN A 52 -2.788 7.656 -13.684 1.00 15.00 N ATOM 792 CA ASN A 52 -2.166 7.327 -14.965 1.00 15.00 C ATOM 793 C ASN A 52 -1.889 5.828 -15.089 1.00 15.00 C ATOM 794 O ASN A 52 -2.070 5.244 -16.157 1.00 15.00 O ATOM 795 CB ASN A 52 -0.866 8.114 -15.146 1.00 15.00 C ATOM 796 CG ASN A 52 -0.983 9.185 -16.213 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.422 9.057 -17.301 1.00 15.00 O ATOM 798 ND2 ASN A 52 -1.716 10.250 -15.907 1.00 15.00 N ATOM 0 H ASN A 52 -2.155 8.080 -13.006 1.00 15.00 H new ATOM 0 HA ASN A 52 -2.868 7.606 -15.751 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -0.590 8.577 -14.199 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.062 7.427 -15.411 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -1.831 11.002 -16.586 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.164 10.315 -14.993 1.00 15.00 H new ATOM 805 N TRP A 53 -1.432 5.214 -13.999 1.00 15.00 N ATOM 806 CA TRP A 53 -1.113 3.789 -13.997 1.00 15.00 C ATOM 807 C TRP A 53 -2.276 2.947 -14.503 1.00 15.00 C ATOM 808 O TRP A 53 -2.149 2.215 -15.481 1.00 15.00 O ATOM 809 CB TRP A 53 -0.747 3.330 -12.587 1.00 15.00 C ATOM 810 CG TRP A 53 -0.092 1.984 -12.555 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.244 1.720 -12.477 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.752 0.714 -12.602 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.456 0.361 -12.471 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.245 -0.277 -12.547 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.090 0.321 -12.684 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.057 -1.637 -12.572 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.388 -1.028 -12.708 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.374 -1.993 -12.651 1.00 15.00 C ATOM 0 H TRP A 53 -1.275 5.682 -13.106 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.266 3.650 -14.669 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.078 4.063 -12.136 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.649 3.302 -11.976 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.021 2.468 -12.427 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.366 -0.097 -12.419 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.878 1.059 -12.728 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.722 -2.384 -12.530 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.419 -1.343 -12.772 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.639 -3.040 -12.670 1.00 15.00 H new ATOM 829 N PHE A 54 -3.405 3.047 -13.817 1.00 15.00 N ATOM 830 CA PHE A 54 -4.587 2.280 -14.180 1.00 15.00 C ATOM 831 C PHE A 54 -5.224 2.825 -15.447 1.00 15.00 C ATOM 832 O PHE A 54 -5.975 2.128 -16.124 1.00 15.00 O ATOM 833 CB PHE A 54 -5.597 2.276 -13.033 1.00 15.00 C ATOM 834 CG PHE A 54 -5.008 1.787 -11.745 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.092 2.563 -11.062 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.356 0.552 -11.224 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.528 2.127 -9.885 1.00 15.00 C ATOM 838 CE2 PHE A 54 -4.798 0.106 -10.039 1.00 15.00 C ATOM 839 CZ PHE A 54 -3.881 0.895 -9.369 1.00 15.00 C ATOM 0 H PHE A 54 -3.527 3.652 -13.005 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.276 1.253 -14.373 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.983 3.285 -12.891 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.444 1.646 -13.303 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.814 3.528 -11.458 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.069 -0.068 -11.747 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -2.811 2.746 -9.366 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.078 -0.857 -9.638 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.442 0.549 -8.445 1.00 15.00 H new ATOM 849 N GLY A 55 -4.917 4.070 -15.773 1.00 15.00 N ATOM 850 CA GLY A 55 -5.469 4.663 -16.970 1.00 15.00 C ATOM 851 C GLY A 55 -5.056 3.901 -18.215 1.00 15.00 C ATOM 852 O GLY A 55 -5.900 3.495 -19.014 1.00 15.00 O ATOM 0 H GLY A 55 -4.299 4.677 -15.234 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.557 4.682 -16.899 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.137 5.698 -17.050 1.00 15.00 H new ATOM 856 N ASN A 56 -3.751 3.713 -18.378 1.00 15.00 N ATOM 857 CA ASN A 56 -3.212 2.998 -19.534 1.00 15.00 C ATOM 858 C ASN A 56 -2.912 1.531 -19.218 1.00 15.00 C ATOM 859 O ASN A 56 -3.302 0.633 -19.963 1.00 15.00 O ATOM 860 CB ASN A 56 -1.942 3.690 -20.035 1.00 15.00 C ATOM 861 CG ASN A 56 -0.904 3.861 -18.943 1.00 15.00 C ATOM 862 OD1 ASN A 56 -0.213 2.912 -18.572 1.00 15.00 O ATOM 863 ND2 ASN A 56 -0.790 5.076 -18.421 1.00 15.00 N ATOM 0 H ASN A 56 -3.043 4.046 -17.723 1.00 15.00 H new ATOM 0 HA ASN A 56 -3.975 3.018 -20.312 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.513 3.109 -20.851 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -2.201 4.668 -20.442 1.00 15.00 H new ATOM 0 HD21 ASN A 56 -0.109 5.252 -17.682 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -1.383 5.834 -18.759 1.00 15.00 H new ATOM 870 N LYS A 57 -2.187 1.302 -18.126 1.00 15.00 N ATOM 871 CA LYS A 57 -1.794 -0.049 -17.722 1.00 15.00 C ATOM 872 C LYS A 57 -2.991 -0.979 -17.522 1.00 15.00 C ATOM 873 O LYS A 57 -2.828 -2.198 -17.486 1.00 15.00 O ATOM 874 CB LYS A 57 -0.966 0.008 -16.438 1.00 15.00 C ATOM 875 CG LYS A 57 0.117 -1.057 -16.365 1.00 15.00 C ATOM 876 CD LYS A 57 1.464 -0.462 -15.987 1.00 15.00 C ATOM 877 CE LYS A 57 2.422 -1.528 -15.480 1.00 15.00 C ATOM 878 NZ LYS A 57 3.745 -0.956 -15.106 1.00 15.00 N ATOM 0 H LYS A 57 -1.857 2.038 -17.501 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.197 -0.461 -18.536 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.503 0.991 -16.357 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.631 -0.102 -15.581 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.165 -1.814 -15.633 1.00 15.00 H new ATOM 0 HG3 LYS A 57 0.199 -1.560 -17.328 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.899 0.037 -16.853 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.324 0.298 -15.218 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.985 -2.027 -14.615 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.560 -2.287 -16.250 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 4.368 -1.716 -14.766 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 4.175 -0.502 -15.937 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.618 -0.250 -14.353 1.00 15.00 H new