USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 Single : A 16 TYR OH : rot -36:sc= 0.785 USER MOD Single : A 19 GLN : amide:sc= -0.0552 K(o=-0.055,f=-2.9!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0782 USER MOD Single : A 32 ASN : amide:sc= -0.452 K(o=-0.45,f=-2.5!) USER MOD Single : A 38 MET CE :methyl -147:sc= -0.519 (180deg=-1.04) USER MOD Single : A 39 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 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 80:sc= 1.15 USER MOD Single : A 57 GLN : amide:sc=-0.000555 X(o=-0.00056,f=0) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -2.43 F(o=-4.2!,f=-2.4) USER MOD Single : A 62 HIS : no HD1:sc= -0.053 X(o=-0.053,f=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TYR A 16 2.885 0.596 8.711 1.00 0.00 N ATOM 187 CA TYR A 16 2.426 1.632 7.794 1.00 0.00 C ATOM 188 C TYR A 16 1.112 2.240 8.272 1.00 0.00 C ATOM 189 O TYR A 16 0.760 3.360 7.899 1.00 0.00 O ATOM 190 CB TYR A 16 2.253 1.056 6.387 1.00 0.00 C ATOM 191 CG TYR A 16 1.577 2.005 5.423 1.00 0.00 C ATOM 192 CD1 TYR A 16 0.228 2.312 5.551 1.00 0.00 C ATOM 193 CD2 TYR A 16 2.288 2.595 4.386 1.00 0.00 C ATOM 194 CE1 TYR A 16 -0.393 3.178 4.672 1.00 0.00 C ATOM 195 CE2 TYR A 16 1.675 3.463 3.503 1.00 0.00 C ATOM 196 CZ TYR A 16 0.334 3.751 3.650 1.00 0.00 C ATOM 197 OH TYR A 16 -0.281 4.616 2.774 1.00 0.00 O ATOM 0 HA TYR A 16 3.180 2.419 7.768 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.232 0.786 5.991 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.669 0.137 6.449 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.345 1.866 6.351 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.338 2.371 4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.443 3.405 4.785 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.243 3.913 2.702 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.196 4.311 2.602 1.00 0.00 H new ATOM 207 N LEU A 17 0.390 1.494 9.101 1.00 0.00 N ATOM 208 CA LEU A 17 -0.887 1.959 9.633 1.00 0.00 C ATOM 209 C LEU A 17 -0.706 3.238 10.444 1.00 0.00 C ATOM 210 O LEU A 17 -1.209 4.298 10.070 1.00 0.00 O ATOM 211 CB LEU A 17 -1.523 0.874 10.504 1.00 0.00 C ATOM 212 CG LEU A 17 -3.050 0.885 10.581 1.00 0.00 C ATOM 213 CD1 LEU A 17 -3.533 2.040 11.446 1.00 0.00 C ATOM 214 CD2 LEU A 17 -3.654 0.973 9.187 1.00 0.00 C ATOM 0 H LEU A 17 0.667 0.565 9.419 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.547 2.175 8.792 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.205 -0.098 10.128 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.127 0.970 11.515 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.378 -0.048 11.040 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.622 2.032 11.489 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.129 1.934 12.453 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.194 2.983 11.016 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.741 0.980 9.261 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.318 1.889 8.702 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.336 0.113 8.598 1.00 0.00 H new ATOM 226 N ASP A 18 0.016 3.132 11.553 1.00 0.00 N ATOM 227 CA ASP A 18 0.267 4.281 12.416 1.00 0.00 C ATOM 228 C ASP A 18 0.720 5.486 11.597 1.00 0.00 C ATOM 229 O ASP A 18 0.268 6.607 11.825 1.00 0.00 O ATOM 230 CB ASP A 18 1.323 3.936 13.467 1.00 0.00 C ATOM 231 CG ASP A 18 1.636 5.106 14.378 1.00 0.00 C ATOM 232 OD1 ASP A 18 0.684 5.748 14.867 1.00 0.00 O ATOM 233 OD2 ASP A 18 2.834 5.380 14.602 1.00 0.00 O ATOM 0 H ASP A 18 0.438 2.262 11.876 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.665 4.536 12.920 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.974 3.096 14.067 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.237 3.613 12.968 1.00 0.00 H new ATOM 238 N GLN A 19 1.617 5.245 10.646 1.00 0.00 N ATOM 239 CA GLN A 19 2.132 6.311 9.795 1.00 0.00 C ATOM 240 C GLN A 19 0.993 7.077 9.132 1.00 0.00 C ATOM 241 O GLN A 19 0.813 8.272 9.369 1.00 0.00 O ATOM 242 CB GLN A 19 3.065 5.735 8.728 1.00 0.00 C ATOM 243 CG GLN A 19 4.195 4.894 9.299 1.00 0.00 C ATOM 244 CD GLN A 19 5.358 5.734 9.790 1.00 0.00 C ATOM 245 OE1 GLN A 19 5.175 6.866 10.238 1.00 0.00 O ATOM 246 NE2 GLN A 19 6.563 5.182 9.709 1.00 0.00 N ATOM 0 H GLN A 19 2.002 4.322 10.446 1.00 0.00 H new ATOM 0 HA GLN A 19 2.693 7.003 10.423 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.482 5.125 8.038 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.490 6.554 8.148 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.813 4.292 10.123 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.549 4.202 8.535 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.668 4.241 9.331 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.383 5.699 10.025 1.00 0.00 H new ATOM 255 N VAL A 20 0.225 6.382 8.298 1.00 0.00 N ATOM 256 CA VAL A 20 -0.898 6.996 7.600 1.00 0.00 C ATOM 257 C VAL A 20 -1.874 7.632 8.583 1.00 0.00 C ATOM 258 O VAL A 20 -2.552 8.608 8.260 1.00 0.00 O ATOM 259 CB VAL A 20 -1.653 5.968 6.737 1.00 0.00 C ATOM 260 CG1 VAL A 20 -2.131 4.803 7.590 1.00 0.00 C ATOM 261 CG2 VAL A 20 -2.820 6.629 6.020 1.00 0.00 C ATOM 0 H VAL A 20 0.361 5.393 8.090 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.484 7.768 6.952 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.968 5.578 5.984 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.662 4.087 6.963 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.273 4.314 8.052 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.801 5.172 8.367 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.342 5.888 5.415 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.508 7.048 6.754 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.447 7.426 5.376 1.00 0.00 H new ATOM 271 N LYS A 21 -1.942 7.074 9.787 1.00 0.00 N ATOM 272 CA LYS A 21 -2.834 7.586 10.820 1.00 0.00 C ATOM 273 C LYS A 21 -2.334 8.924 11.355 1.00 0.00 C ATOM 274 O LYS A 21 -3.127 9.785 11.739 1.00 0.00 O ATOM 275 CB LYS A 21 -2.952 6.579 11.966 1.00 0.00 C ATOM 276 CG LYS A 21 -3.844 7.051 13.101 1.00 0.00 C ATOM 277 CD LYS A 21 -3.591 6.262 14.375 1.00 0.00 C ATOM 278 CE LYS A 21 -4.127 6.990 15.598 1.00 0.00 C ATOM 279 NZ LYS A 21 -5.606 6.864 15.715 1.00 0.00 N ATOM 0 H LYS A 21 -1.389 6.266 10.071 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.817 7.737 10.374 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.343 5.640 11.574 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.957 6.371 12.359 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.667 8.110 13.287 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.889 6.948 12.810 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.063 5.283 14.297 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.521 6.091 14.492 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.656 6.588 16.495 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.856 8.044 15.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.932 7.374 16.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.057 7.271 14.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.864 5.860 15.795 1.00 0.00 H new ATOM 293 N ILE A 22 -1.016 9.094 11.377 1.00 0.00 N ATOM 294 CA ILE A 22 -0.413 10.328 11.862 1.00 0.00 C ATOM 295 C ILE A 22 -0.373 11.388 10.767 1.00 0.00 C ATOM 296 O ILE A 22 -0.714 12.548 10.999 1.00 0.00 O ATOM 297 CB ILE A 22 1.017 10.089 12.382 1.00 0.00 C ATOM 298 CG1 ILE A 22 1.001 9.095 13.544 1.00 0.00 C ATOM 299 CG2 ILE A 22 1.651 11.404 12.811 1.00 0.00 C ATOM 300 CD1 ILE A 22 2.368 8.548 13.891 1.00 0.00 C ATOM 0 H ILE A 22 -0.346 8.392 11.064 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.036 10.682 12.684 1.00 0.00 H new ATOM 0 HB ILE A 22 1.615 9.666 11.575 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.580 9.583 14.423 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.340 8.266 13.293 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.661 11.219 13.176 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.692 12.083 11.959 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.055 11.853 13.605 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.280 7.850 14.723 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.783 8.031 13.026 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.027 9.369 14.174 1.00 0.00 H new ATOM 312 N ARG A 23 0.043 10.982 9.572 1.00 0.00 N ATOM 313 CA ARG A 23 0.127 11.896 8.440 1.00 0.00 C ATOM 314 C ARG A 23 -1.243 12.486 8.115 1.00 0.00 C ATOM 315 O ARG A 23 -1.410 13.705 8.068 1.00 0.00 O ATOM 316 CB ARG A 23 0.687 11.174 7.213 1.00 0.00 C ATOM 317 CG ARG A 23 0.602 11.990 5.934 1.00 0.00 C ATOM 318 CD ARG A 23 1.829 12.869 5.751 1.00 0.00 C ATOM 319 NE ARG A 23 1.755 14.086 6.556 1.00 0.00 N ATOM 320 CZ ARG A 23 2.553 15.133 6.379 1.00 0.00 C ATOM 321 NH1 ARG A 23 3.479 15.112 5.431 1.00 0.00 N ATOM 322 NH2 ARG A 23 2.424 16.204 7.151 1.00 0.00 N ATOM 0 H ARG A 23 0.327 10.025 9.363 1.00 0.00 H new ATOM 0 HA ARG A 23 0.799 12.710 8.712 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.729 10.914 7.399 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.145 10.239 7.074 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.502 11.320 5.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.293 12.612 5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.722 12.307 6.025 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.930 13.136 4.699 1.00 0.00 H new ATOM 0 HE ARG A 23 1.052 14.134 7.294 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.580 14.290 4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.090 15.917 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.712 16.224 7.881 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.037 17.008 7.015 1.00 0.00 H new ATOM 336 N PHE A 24 -2.219 11.612 7.891 1.00 0.00 N ATOM 337 CA PHE A 24 -3.574 12.046 7.569 1.00 0.00 C ATOM 338 C PHE A 24 -4.436 12.116 8.826 1.00 0.00 C ATOM 339 O PHE A 24 -5.554 11.604 8.854 1.00 0.00 O ATOM 340 CB PHE A 24 -4.209 11.094 6.554 1.00 0.00 C ATOM 341 CG PHE A 24 -3.538 11.115 5.210 1.00 0.00 C ATOM 342 CD1 PHE A 24 -2.375 10.394 4.990 1.00 0.00 C ATOM 343 CD2 PHE A 24 -4.070 11.856 4.167 1.00 0.00 C ATOM 344 CE1 PHE A 24 -1.755 10.412 3.755 1.00 0.00 C ATOM 345 CE2 PHE A 24 -3.454 11.877 2.930 1.00 0.00 C ATOM 346 CZ PHE A 24 -2.295 11.155 2.724 1.00 0.00 C ATOM 0 H PHE A 24 -2.097 10.600 7.926 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.516 13.044 7.134 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.178 10.079 6.951 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.260 11.356 6.431 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.948 9.811 5.793 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.976 12.423 4.322 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.849 9.846 3.596 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.879 12.458 2.125 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.812 11.171 1.758 1.00 0.00 H new ATOM 356 N GLY A 25 -3.906 12.754 9.865 1.00 0.00 N ATOM 357 CA GLY A 25 -4.639 12.880 11.111 1.00 0.00 C ATOM 358 C GLY A 25 -5.867 13.757 10.976 1.00 0.00 C ATOM 359 O GLY A 25 -6.969 13.356 11.348 1.00 0.00 O ATOM 0 H GLY A 25 -2.982 13.186 9.866 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.940 11.890 11.454 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.982 13.296 11.875 1.00 0.00 H new ATOM 363 N SER A 26 -5.677 14.960 10.442 1.00 0.00 N ATOM 364 CA SER A 26 -6.778 15.900 10.263 1.00 0.00 C ATOM 365 C SER A 26 -7.366 15.787 8.860 1.00 0.00 C ATOM 366 O SER A 26 -8.012 16.713 8.370 1.00 0.00 O ATOM 367 CB SER A 26 -6.300 17.331 10.515 1.00 0.00 C ATOM 368 OG SER A 26 -5.939 17.517 11.873 1.00 0.00 O ATOM 0 H SER A 26 -4.771 15.306 10.126 1.00 0.00 H new ATOM 0 HA SER A 26 -7.556 15.652 10.985 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.445 17.550 9.875 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.088 18.034 10.246 1.00 0.00 H new ATOM 0 HG SER A 26 -5.635 18.439 12.007 1.00 0.00 H new ATOM 374 N ASP A 27 -7.137 14.645 8.220 1.00 0.00 N ATOM 375 CA ASP A 27 -7.645 14.409 6.873 1.00 0.00 C ATOM 376 C ASP A 27 -8.582 13.206 6.849 1.00 0.00 C ATOM 377 O ASP A 27 -8.198 12.096 6.481 1.00 0.00 O ATOM 378 CB ASP A 27 -6.486 14.188 5.900 1.00 0.00 C ATOM 379 CG ASP A 27 -5.824 15.487 5.483 1.00 0.00 C ATOM 380 OD1 ASP A 27 -5.144 16.105 6.329 1.00 0.00 O ATOM 381 OD2 ASP A 27 -5.986 15.885 4.311 1.00 0.00 O ATOM 0 H ASP A 27 -6.603 13.869 8.612 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.207 15.290 6.563 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.744 13.538 6.365 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.853 13.670 5.014 1.00 0.00 H new ATOM 386 N PRO A 28 -9.842 13.429 7.253 1.00 0.00 N ATOM 387 CA PRO A 28 -10.860 12.375 7.287 1.00 0.00 C ATOM 388 C PRO A 28 -11.282 11.930 5.890 1.00 0.00 C ATOM 389 O PRO A 28 -11.718 10.796 5.695 1.00 0.00 O ATOM 390 CB PRO A 28 -12.033 13.038 8.014 1.00 0.00 C ATOM 391 CG PRO A 28 -11.854 14.496 7.769 1.00 0.00 C ATOM 392 CD PRO A 28 -10.370 14.727 7.705 1.00 0.00 C ATOM 0 HA PRO A 28 -10.494 11.471 7.774 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -12.989 12.686 7.627 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -12.018 12.811 9.080 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -12.336 14.797 6.839 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -12.306 15.084 8.568 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.118 15.528 7.010 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.965 15.009 8.677 1.00 0.00 H new ATOM 400 N ALA A 29 -11.149 12.831 4.922 1.00 0.00 N ATOM 401 CA ALA A 29 -11.513 12.530 3.544 1.00 0.00 C ATOM 402 C ALA A 29 -10.594 11.468 2.951 1.00 0.00 C ATOM 403 O ALA A 29 -11.049 10.542 2.278 1.00 0.00 O ATOM 404 CB ALA A 29 -11.474 13.795 2.699 1.00 0.00 C ATOM 0 H ALA A 29 -10.792 13.775 5.067 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.529 12.135 3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.748 13.555 1.672 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.178 14.523 3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.468 14.214 2.718 1.00 0.00 H new ATOM 410 N THR A 30 -9.296 11.607 3.206 1.00 0.00 N ATOM 411 CA THR A 30 -8.312 10.660 2.696 1.00 0.00 C ATOM 412 C THR A 30 -8.285 9.389 3.537 1.00 0.00 C ATOM 413 O THR A 30 -8.247 8.280 3.003 1.00 0.00 O ATOM 414 CB THR A 30 -6.900 11.276 2.672 1.00 0.00 C ATOM 415 OG1 THR A 30 -6.966 12.633 2.221 1.00 0.00 O ATOM 416 CG2 THR A 30 -5.977 10.478 1.763 1.00 0.00 C ATOM 0 H THR A 30 -8.902 12.366 3.762 1.00 0.00 H new ATOM 0 HA THR A 30 -8.610 10.412 1.677 1.00 0.00 H new ATOM 0 HB THR A 30 -6.498 11.249 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.066 13.020 2.215 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.986 10.932 1.762 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.906 9.453 2.126 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.377 10.477 0.749 1.00 0.00 H new ATOM 424 N TYR A 31 -8.306 9.556 4.855 1.00 0.00 N ATOM 425 CA TYR A 31 -8.282 8.421 5.770 1.00 0.00 C ATOM 426 C TYR A 31 -9.482 7.509 5.537 1.00 0.00 C ATOM 427 O TYR A 31 -9.346 6.287 5.482 1.00 0.00 O ATOM 428 CB TYR A 31 -8.272 8.909 7.220 1.00 0.00 C ATOM 429 CG TYR A 31 -7.580 7.960 8.172 1.00 0.00 C ATOM 430 CD1 TYR A 31 -6.326 7.439 7.877 1.00 0.00 C ATOM 431 CD2 TYR A 31 -8.180 7.585 9.368 1.00 0.00 C ATOM 432 CE1 TYR A 31 -5.691 6.572 8.745 1.00 0.00 C ATOM 433 CE2 TYR A 31 -7.552 6.719 10.242 1.00 0.00 C ATOM 434 CZ TYR A 31 -6.307 6.215 9.926 1.00 0.00 C ATOM 435 OH TYR A 31 -5.677 5.352 10.793 1.00 0.00 O ATOM 0 H TYR A 31 -8.340 10.467 5.313 1.00 0.00 H new ATOM 0 HA TYR A 31 -7.373 7.851 5.579 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.778 9.880 7.265 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.300 9.058 7.552 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.840 7.717 6.954 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.154 7.978 9.619 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.717 6.176 8.500 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.033 6.438 11.167 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.245 5.204 11.578 1.00 0.00 H new ATOM 445 N ASN A 32 -10.659 8.112 5.400 1.00 0.00 N ATOM 446 CA ASN A 32 -11.884 7.355 5.173 1.00 0.00 C ATOM 447 C ASN A 32 -11.733 6.422 3.975 1.00 0.00 C ATOM 448 O ASN A 32 -11.953 5.216 4.083 1.00 0.00 O ATOM 449 CB ASN A 32 -13.061 8.306 4.947 1.00 0.00 C ATOM 450 CG ASN A 32 -13.720 8.729 6.246 1.00 0.00 C ATOM 451 OD1 ASN A 32 -13.523 8.103 7.288 1.00 0.00 O ATOM 452 ND2 ASN A 32 -14.506 9.798 6.190 1.00 0.00 N ATOM 0 H ASN A 32 -10.790 9.123 5.442 1.00 0.00 H new ATOM 0 HA ASN A 32 -12.078 6.751 6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -12.713 9.191 4.415 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -13.800 7.820 4.309 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.975 10.131 7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.641 10.286 5.305 1.00 0.00 H new ATOM 459 N GLY A 33 -11.354 6.989 2.834 1.00 0.00 N ATOM 460 CA GLY A 33 -11.179 6.194 1.633 1.00 0.00 C ATOM 461 C GLY A 33 -10.304 4.978 1.865 1.00 0.00 C ATOM 462 O GLY A 33 -10.555 3.908 1.309 1.00 0.00 O ATOM 0 H GLY A 33 -11.165 7.985 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.155 5.872 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.736 6.813 0.853 1.00 0.00 H new ATOM 466 N PHE A 34 -9.272 5.142 2.686 1.00 0.00 N ATOM 467 CA PHE A 34 -8.355 4.049 2.988 1.00 0.00 C ATOM 468 C PHE A 34 -9.073 2.925 3.729 1.00 0.00 C ATOM 469 O PHE A 34 -8.673 1.762 3.654 1.00 0.00 O ATOM 470 CB PHE A 34 -7.180 4.559 3.825 1.00 0.00 C ATOM 471 CG PHE A 34 -6.223 3.476 4.237 1.00 0.00 C ATOM 472 CD1 PHE A 34 -5.634 2.656 3.288 1.00 0.00 C ATOM 473 CD2 PHE A 34 -5.913 3.279 5.573 1.00 0.00 C ATOM 474 CE1 PHE A 34 -4.754 1.659 3.664 1.00 0.00 C ATOM 475 CE2 PHE A 34 -5.033 2.283 5.955 1.00 0.00 C ATOM 476 CZ PHE A 34 -4.453 1.473 4.999 1.00 0.00 C ATOM 0 H PHE A 34 -9.050 6.021 3.154 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.977 3.654 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -6.639 5.314 3.255 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.566 5.050 4.718 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -5.865 2.798 2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.364 3.910 6.324 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.302 1.026 2.915 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.800 2.139 7.000 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.765 0.695 5.295 1.00 0.00 H new ATOM 486 N LEU A 35 -10.134 3.280 4.445 1.00 0.00 N ATOM 487 CA LEU A 35 -10.909 2.303 5.201 1.00 0.00 C ATOM 488 C LEU A 35 -12.020 1.707 4.343 1.00 0.00 C ATOM 489 O LEU A 35 -12.251 0.499 4.361 1.00 0.00 O ATOM 490 CB LEU A 35 -11.506 2.952 6.451 1.00 0.00 C ATOM 491 CG LEU A 35 -10.528 3.236 7.592 1.00 0.00 C ATOM 492 CD1 LEU A 35 -11.201 4.061 8.678 1.00 0.00 C ATOM 493 CD2 LEU A 35 -9.986 1.935 8.166 1.00 0.00 C ATOM 0 H LEU A 35 -10.477 4.238 4.518 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.238 1.499 5.503 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -11.975 3.891 6.159 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -12.297 2.305 6.830 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.691 3.810 7.194 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.490 4.253 9.482 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.539 5.008 8.258 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.056 3.513 9.074 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.292 2.156 8.977 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.811 1.334 8.549 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.466 1.381 7.384 1.00 0.00 H new ATOM 505 N GLU A 36 -12.704 2.564 3.592 1.00 0.00 N ATOM 506 CA GLU A 36 -13.791 2.121 2.726 1.00 0.00 C ATOM 507 C GLU A 36 -13.304 1.063 1.740 1.00 0.00 C ATOM 508 O GLU A 36 -14.088 0.251 1.247 1.00 0.00 O ATOM 509 CB GLU A 36 -14.382 3.310 1.965 1.00 0.00 C ATOM 510 CG GLU A 36 -13.718 3.565 0.622 1.00 0.00 C ATOM 511 CD GLU A 36 -14.399 4.666 -0.166 1.00 0.00 C ATOM 512 OE1 GLU A 36 -15.647 4.703 -0.178 1.00 0.00 O ATOM 513 OE2 GLU A 36 -13.684 5.491 -0.772 1.00 0.00 O ATOM 0 H GLU A 36 -12.525 3.568 3.565 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.565 1.679 3.353 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -15.446 3.137 1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -14.293 4.205 2.581 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.673 3.831 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.727 2.646 0.036 1.00 0.00 H new ATOM 520 N ILE A 37 -12.006 1.080 1.456 1.00 0.00 N ATOM 521 CA ILE A 37 -11.414 0.123 0.530 1.00 0.00 C ATOM 522 C ILE A 37 -11.277 -1.252 1.174 1.00 0.00 C ATOM 523 O ILE A 37 -11.598 -2.271 0.563 1.00 0.00 O ATOM 524 CB ILE A 37 -10.030 0.591 0.044 1.00 0.00 C ATOM 525 CG1 ILE A 37 -10.172 1.796 -0.887 1.00 0.00 C ATOM 526 CG2 ILE A 37 -9.303 -0.546 -0.659 1.00 0.00 C ATOM 527 CD1 ILE A 37 -8.919 2.637 -0.983 1.00 0.00 C ATOM 0 H ILE A 37 -11.344 1.746 1.854 1.00 0.00 H new ATOM 0 HA ILE A 37 -12.086 0.055 -0.326 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.441 0.893 0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.441 1.445 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.993 2.421 -0.536 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.326 -0.200 -0.997 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.173 -1.378 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.888 -0.876 -1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.093 3.473 -1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.660 3.018 0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.100 2.027 -1.363 1.00 0.00 H new ATOM 539 N MET A 38 -10.798 -1.274 2.414 1.00 0.00 N ATOM 540 CA MET A 38 -10.620 -2.524 3.143 1.00 0.00 C ATOM 541 C MET A 38 -11.955 -3.238 3.331 1.00 0.00 C ATOM 542 O MET A 38 -12.078 -4.431 3.051 1.00 0.00 O ATOM 543 CB MET A 38 -9.975 -2.259 4.504 1.00 0.00 C ATOM 544 CG MET A 38 -8.661 -1.499 4.416 1.00 0.00 C ATOM 545 SD MET A 38 -7.546 -2.181 3.174 1.00 0.00 S ATOM 546 CE MET A 38 -7.539 -3.911 3.639 1.00 0.00 C ATOM 0 H MET A 38 -10.526 -0.440 2.935 1.00 0.00 H new ATOM 0 HA MET A 38 -9.963 -3.167 2.557 1.00 0.00 H new ATOM 0 HB2 MET A 38 -10.672 -1.694 5.123 1.00 0.00 H new ATOM 0 HB3 MET A 38 -9.802 -3.211 5.006 1.00 0.00 H new ATOM 0 HG2 MET A 38 -8.865 -0.454 4.181 1.00 0.00 H new ATOM 0 HG3 MET A 38 -8.170 -1.517 5.389 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.560 -4.341 3.426 1.00 0.00 H new ATOM 0 HE2 MET A 38 -7.751 -4.002 4.704 1.00 0.00 H new ATOM 0 HE3 MET A 38 -8.301 -4.444 3.070 1.00 0.00 H new ATOM 556 N LYS A 39 -12.954 -2.501 3.806 1.00 0.00 N ATOM 557 CA LYS A 39 -14.280 -3.062 4.030 1.00 0.00 C ATOM 558 C LYS A 39 -14.699 -3.953 2.865 1.00 0.00 C ATOM 559 O LYS A 39 -15.219 -5.050 3.067 1.00 0.00 O ATOM 560 CB LYS A 39 -15.305 -1.942 4.223 1.00 0.00 C ATOM 561 CG LYS A 39 -15.453 -1.494 5.666 1.00 0.00 C ATOM 562 CD LYS A 39 -14.488 -0.369 6.003 1.00 0.00 C ATOM 563 CE LYS A 39 -14.969 0.437 7.200 1.00 0.00 C ATOM 564 NZ LYS A 39 -15.910 1.519 6.798 1.00 0.00 N ATOM 0 H LYS A 39 -12.869 -1.513 4.043 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.241 -3.670 4.934 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.014 -1.086 3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.274 -2.280 3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -16.476 -1.162 5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -15.274 -2.339 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -13.503 -0.784 6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -14.378 0.288 5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.461 -0.227 7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.112 0.873 7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -16.215 2.045 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -15.433 2.167 6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -16.740 1.101 6.332 1.00 0.00 H new ATOM 578 N GLU A 40 -14.465 -3.475 1.647 1.00 0.00 N ATOM 579 CA GLU A 40 -14.818 -4.230 0.450 1.00 0.00 C ATOM 580 C GLU A 40 -14.236 -5.639 0.505 1.00 0.00 C ATOM 581 O GLU A 40 -14.969 -6.628 0.469 1.00 0.00 O ATOM 582 CB GLU A 40 -14.316 -3.507 -0.802 1.00 0.00 C ATOM 583 CG GLU A 40 -15.112 -2.259 -1.144 1.00 0.00 C ATOM 584 CD GLU A 40 -16.389 -2.570 -1.900 1.00 0.00 C ATOM 585 OE1 GLU A 40 -17.417 -2.839 -1.244 1.00 0.00 O ATOM 586 OE2 GLU A 40 -16.360 -2.545 -3.148 1.00 0.00 O ATOM 0 H GLU A 40 -14.033 -2.570 1.463 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.904 -4.306 0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.271 -3.233 -0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.352 -4.194 -1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -15.359 -1.727 -0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.493 -1.591 -1.743 1.00 0.00 H new ATOM 593 N PHE A 41 -12.912 -5.724 0.591 1.00 0.00 N ATOM 594 CA PHE A 41 -12.230 -7.011 0.649 1.00 0.00 C ATOM 595 C PHE A 41 -12.884 -7.927 1.680 1.00 0.00 C ATOM 596 O PHE A 41 -13.125 -9.105 1.417 1.00 0.00 O ATOM 597 CB PHE A 41 -10.752 -6.815 0.990 1.00 0.00 C ATOM 598 CG PHE A 41 -9.972 -8.097 1.036 1.00 0.00 C ATOM 599 CD1 PHE A 41 -10.131 -8.983 2.090 1.00 0.00 C ATOM 600 CD2 PHE A 41 -9.079 -8.417 0.026 1.00 0.00 C ATOM 601 CE1 PHE A 41 -9.413 -10.163 2.135 1.00 0.00 C ATOM 602 CE2 PHE A 41 -8.359 -9.597 0.065 1.00 0.00 C ATOM 603 CZ PHE A 41 -8.527 -10.471 1.121 1.00 0.00 C ATOM 0 H PHE A 41 -12.290 -4.916 0.622 1.00 0.00 H new ATOM 0 HA PHE A 41 -12.310 -7.480 -0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -10.302 -6.152 0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -10.673 -6.316 1.956 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.824 -8.749 2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.944 -7.737 -0.802 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -9.545 -10.844 2.963 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.667 -9.835 -0.729 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.967 -11.394 1.154 1.00 0.00 H new ATOM 613 N LYS A 42 -13.169 -7.377 2.855 1.00 0.00 N ATOM 614 CA LYS A 42 -13.795 -8.141 3.927 1.00 0.00 C ATOM 615 C LYS A 42 -15.140 -8.705 3.479 1.00 0.00 C ATOM 616 O LYS A 42 -15.587 -9.739 3.975 1.00 0.00 O ATOM 617 CB LYS A 42 -13.986 -7.261 5.164 1.00 0.00 C ATOM 618 CG LYS A 42 -14.468 -8.026 6.385 1.00 0.00 C ATOM 619 CD LYS A 42 -14.149 -7.282 7.671 1.00 0.00 C ATOM 620 CE LYS A 42 -15.264 -6.320 8.051 1.00 0.00 C ATOM 621 NZ LYS A 42 -15.214 -5.954 9.493 1.00 0.00 N ATOM 0 H LYS A 42 -12.976 -6.403 3.089 1.00 0.00 H new ATOM 0 HA LYS A 42 -13.137 -8.973 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.041 -6.772 5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -14.703 -6.473 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -15.544 -8.186 6.314 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -14.000 -9.010 6.407 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -13.995 -7.998 8.478 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -13.216 -6.730 7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.187 -5.418 7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -16.229 -6.775 7.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -15.990 -5.297 9.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -15.313 -6.812 10.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -14.304 -5.497 9.704 1.00 0.00 H new ATOM 635 N SER A 43 -15.780 -8.019 2.537 1.00 0.00 N ATOM 636 CA SER A 43 -17.075 -8.451 2.024 1.00 0.00 C ATOM 637 C SER A 43 -16.906 -9.296 0.764 1.00 0.00 C ATOM 638 O SER A 43 -17.808 -9.373 -0.069 1.00 0.00 O ATOM 639 CB SER A 43 -17.958 -7.239 1.723 1.00 0.00 C ATOM 640 OG SER A 43 -19.332 -7.565 1.848 1.00 0.00 O ATOM 0 H SER A 43 -15.423 -7.162 2.114 1.00 0.00 H new ATOM 0 HA SER A 43 -17.556 -9.061 2.789 1.00 0.00 H new ATOM 0 HB2 SER A 43 -17.710 -6.426 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 43 -17.757 -6.880 0.714 1.00 0.00 H new ATOM 0 HG SER A 43 -19.875 -6.773 1.652 1.00 0.00 H new ATOM 646 N GLN A 44 -15.744 -9.927 0.634 1.00 0.00 N ATOM 647 CA GLN A 44 -15.456 -10.765 -0.523 1.00 0.00 C ATOM 648 C GLN A 44 -15.785 -10.034 -1.821 1.00 0.00 C ATOM 649 O GLN A 44 -16.219 -10.646 -2.796 1.00 0.00 O ATOM 650 CB GLN A 44 -16.249 -12.071 -0.444 1.00 0.00 C ATOM 651 CG GLN A 44 -15.957 -12.886 0.806 1.00 0.00 C ATOM 652 CD GLN A 44 -16.264 -14.359 0.626 1.00 0.00 C ATOM 653 OE1 GLN A 44 -17.423 -14.751 0.485 1.00 0.00 O ATOM 654 NE2 GLN A 44 -15.225 -15.186 0.631 1.00 0.00 N ATOM 0 H GLN A 44 -14.987 -9.874 1.316 1.00 0.00 H new ATOM 0 HA GLN A 44 -14.390 -10.994 -0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -17.314 -11.842 -0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -16.025 -12.676 -1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -14.907 -12.768 1.075 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -16.545 -12.495 1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -14.281 -14.818 0.751 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -15.371 -16.189 0.515 1.00 0.00 H new ATOM 663 N SER A 45 -15.575 -8.722 -1.824 1.00 0.00 N ATOM 664 CA SER A 45 -15.854 -7.906 -3.000 1.00 0.00 C ATOM 665 C SER A 45 -14.609 -7.764 -3.870 1.00 0.00 C ATOM 666 O SER A 45 -14.675 -7.891 -5.093 1.00 0.00 O ATOM 667 CB SER A 45 -16.357 -6.524 -2.581 1.00 0.00 C ATOM 668 OG SER A 45 -17.605 -6.615 -1.916 1.00 0.00 O ATOM 0 H SER A 45 -15.213 -8.201 -1.025 1.00 0.00 H new ATOM 0 HA SER A 45 -16.629 -8.405 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.626 -6.051 -1.925 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.456 -5.888 -3.460 1.00 0.00 H new ATOM 0 HG SER A 45 -17.904 -5.718 -1.657 1.00 0.00 H new ATOM 674 N ILE A 46 -13.474 -7.501 -3.230 1.00 0.00 N ATOM 675 CA ILE A 46 -12.214 -7.343 -3.945 1.00 0.00 C ATOM 676 C ILE A 46 -11.216 -8.424 -3.544 1.00 0.00 C ATOM 677 O ILE A 46 -11.421 -9.141 -2.564 1.00 0.00 O ATOM 678 CB ILE A 46 -11.588 -5.961 -3.683 1.00 0.00 C ATOM 679 CG1 ILE A 46 -11.253 -5.801 -2.199 1.00 0.00 C ATOM 680 CG2 ILE A 46 -12.531 -4.858 -4.141 1.00 0.00 C ATOM 681 CD1 ILE A 46 -10.630 -4.464 -1.861 1.00 0.00 C ATOM 0 H ILE A 46 -13.402 -7.393 -2.218 1.00 0.00 H new ATOM 0 HA ILE A 46 -12.440 -7.435 -5.007 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.663 -5.883 -4.255 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -12.164 -5.927 -1.614 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.570 -6.597 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -12.075 -3.887 -3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.724 -4.964 -5.209 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -13.471 -4.932 -3.594 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.419 -4.421 -0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -9.702 -4.344 -2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -11.320 -3.663 -2.127 1.00 0.00 H new ATOM 693 N ASP A 47 -10.134 -8.535 -4.308 1.00 0.00 N ATOM 694 CA ASP A 47 -9.102 -9.527 -4.031 1.00 0.00 C ATOM 695 C ASP A 47 -7.818 -8.856 -3.553 1.00 0.00 C ATOM 696 O ASP A 47 -7.774 -7.641 -3.358 1.00 0.00 O ATOM 697 CB ASP A 47 -8.820 -10.363 -5.280 1.00 0.00 C ATOM 698 CG ASP A 47 -10.085 -10.920 -5.902 1.00 0.00 C ATOM 699 OD1 ASP A 47 -10.841 -11.612 -5.188 1.00 0.00 O ATOM 700 OD2 ASP A 47 -10.319 -10.666 -7.102 1.00 0.00 O ATOM 0 H ASP A 47 -9.949 -7.950 -5.123 1.00 0.00 H new ATOM 0 HA ASP A 47 -9.465 -10.182 -3.239 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.298 -9.749 -6.014 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.154 -11.186 -5.020 1.00 0.00 H new ATOM 705 N THR A 48 -6.773 -9.656 -3.363 1.00 0.00 N ATOM 706 CA THR A 48 -5.489 -9.141 -2.905 1.00 0.00 C ATOM 707 C THR A 48 -5.049 -7.942 -3.738 1.00 0.00 C ATOM 708 O THR A 48 -4.831 -6.845 -3.223 1.00 0.00 O ATOM 709 CB THR A 48 -4.395 -10.223 -2.967 1.00 0.00 C ATOM 710 OG1 THR A 48 -4.330 -10.926 -1.722 1.00 0.00 O ATOM 711 CG2 THR A 48 -3.040 -9.606 -3.278 1.00 0.00 C ATOM 0 H THR A 48 -6.791 -10.664 -3.519 1.00 0.00 H new ATOM 0 HA THR A 48 -5.625 -8.831 -1.869 1.00 0.00 H new ATOM 0 HB THR A 48 -4.650 -10.921 -3.765 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.633 -11.613 -1.770 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.284 -10.390 -3.317 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.084 -9.097 -4.241 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.780 -8.889 -2.500 1.00 0.00 H new ATOM 719 N PRO A 49 -4.916 -8.152 -5.056 1.00 0.00 N ATOM 720 CA PRO A 49 -4.503 -7.099 -5.988 1.00 0.00 C ATOM 721 C PRO A 49 -5.575 -6.030 -6.167 1.00 0.00 C ATOM 722 O PRO A 49 -5.301 -4.939 -6.666 1.00 0.00 O ATOM 723 CB PRO A 49 -4.277 -7.855 -7.299 1.00 0.00 C ATOM 724 CG PRO A 49 -5.142 -9.062 -7.195 1.00 0.00 C ATOM 725 CD PRO A 49 -5.160 -9.434 -5.738 1.00 0.00 C ATOM 0 HA PRO A 49 -3.624 -6.562 -5.633 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.551 -7.245 -8.160 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.229 -8.129 -7.422 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.149 -8.853 -7.557 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.748 -9.878 -7.801 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.116 -9.869 -5.446 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.390 -10.168 -5.501 1.00 0.00 H new ATOM 733 N GLY A 50 -6.799 -6.350 -5.756 1.00 0.00 N ATOM 734 CA GLY A 50 -7.894 -5.406 -5.880 1.00 0.00 C ATOM 735 C GLY A 50 -7.770 -4.244 -4.914 1.00 0.00 C ATOM 736 O GLY A 50 -8.051 -3.099 -5.268 1.00 0.00 O ATOM 0 H GLY A 50 -7.051 -7.246 -5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.927 -5.024 -6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -8.837 -5.923 -5.703 1.00 0.00 H new ATOM 740 N VAL A 51 -7.350 -4.539 -3.687 1.00 0.00 N ATOM 741 CA VAL A 51 -7.190 -3.510 -2.666 1.00 0.00 C ATOM 742 C VAL A 51 -5.990 -2.619 -2.967 1.00 0.00 C ATOM 743 O VAL A 51 -5.877 -1.514 -2.436 1.00 0.00 O ATOM 744 CB VAL A 51 -7.017 -4.131 -1.267 1.00 0.00 C ATOM 745 CG1 VAL A 51 -5.595 -4.636 -1.079 1.00 0.00 C ATOM 746 CG2 VAL A 51 -7.380 -3.121 -0.189 1.00 0.00 C ATOM 0 H VAL A 51 -7.115 -5.482 -3.376 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.098 -2.907 -2.678 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.693 -4.982 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.492 -5.071 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.375 -5.394 -1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.897 -3.806 -1.186 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.252 -3.576 0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.730 -2.250 -0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.418 -2.813 -0.314 1.00 0.00 H new ATOM 756 N ILE A 52 -5.097 -3.107 -3.822 1.00 0.00 N ATOM 757 CA ILE A 52 -3.907 -2.354 -4.194 1.00 0.00 C ATOM 758 C ILE A 52 -4.235 -1.281 -5.227 1.00 0.00 C ATOM 759 O ILE A 52 -3.882 -0.113 -5.058 1.00 0.00 O ATOM 760 CB ILE A 52 -2.811 -3.276 -4.761 1.00 0.00 C ATOM 761 CG1 ILE A 52 -2.468 -4.376 -3.753 1.00 0.00 C ATOM 762 CG2 ILE A 52 -1.571 -2.470 -5.115 1.00 0.00 C ATOM 763 CD1 ILE A 52 -1.493 -5.401 -4.286 1.00 0.00 C ATOM 0 H ILE A 52 -5.176 -4.020 -4.269 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.538 -1.880 -3.285 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.187 -3.746 -5.670 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.048 -3.919 -2.857 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.386 -4.881 -3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.806 -3.136 -5.514 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.826 -1.720 -5.864 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.191 -1.976 -4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.296 -6.149 -3.518 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.919 -5.886 -5.165 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.560 -4.908 -4.560 1.00 0.00 H new ATOM 775 N ARG A 53 -4.916 -1.684 -6.295 1.00 0.00 N ATOM 776 CA ARG A 53 -5.294 -0.756 -7.354 1.00 0.00 C ATOM 777 C ARG A 53 -5.983 0.477 -6.778 1.00 0.00 C ATOM 778 O ARG A 53 -5.745 1.599 -7.225 1.00 0.00 O ATOM 779 CB ARG A 53 -6.217 -1.447 -8.360 1.00 0.00 C ATOM 780 CG ARG A 53 -6.852 -0.493 -9.359 1.00 0.00 C ATOM 781 CD ARG A 53 -7.454 -1.241 -10.538 1.00 0.00 C ATOM 782 NE ARG A 53 -7.476 -0.425 -11.750 1.00 0.00 N ATOM 783 CZ ARG A 53 -7.577 -0.931 -12.974 1.00 0.00 C ATOM 784 NH1 ARG A 53 -7.665 -2.242 -13.148 1.00 0.00 N ATOM 785 NH2 ARG A 53 -7.590 -0.124 -14.027 1.00 0.00 N ATOM 0 H ARG A 53 -5.217 -2.646 -6.450 1.00 0.00 H new ATOM 0 HA ARG A 53 -4.385 -0.436 -7.864 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -5.649 -2.202 -8.903 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.005 -1.970 -7.818 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.627 0.092 -8.863 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.102 0.212 -9.718 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.880 -2.149 -10.723 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.469 -1.551 -10.291 1.00 0.00 H new ATOM 0 HE ARG A 53 -7.410 0.588 -11.651 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.655 -2.865 -12.341 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.742 -2.627 -14.089 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.522 0.885 -13.897 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.668 -0.513 -14.967 1.00 0.00 H new ATOM 799 N ARG A 54 -6.838 0.260 -5.783 1.00 0.00 N ATOM 800 CA ARG A 54 -7.563 1.353 -5.147 1.00 0.00 C ATOM 801 C ARG A 54 -6.607 2.275 -4.396 1.00 0.00 C ATOM 802 O ARG A 54 -6.415 3.431 -4.776 1.00 0.00 O ATOM 803 CB ARG A 54 -8.617 0.802 -4.185 1.00 0.00 C ATOM 804 CG ARG A 54 -9.964 0.545 -4.841 1.00 0.00 C ATOM 805 CD ARG A 54 -10.746 1.835 -5.032 1.00 0.00 C ATOM 806 NE ARG A 54 -12.004 1.613 -5.740 1.00 0.00 N ATOM 807 CZ ARG A 54 -12.094 1.491 -7.059 1.00 0.00 C ATOM 808 NH1 ARG A 54 -11.005 1.569 -7.811 1.00 0.00 N ATOM 809 NH2 ARG A 54 -13.275 1.291 -7.630 1.00 0.00 N ATOM 0 H ARG A 54 -7.045 -0.663 -5.400 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.059 1.930 -5.928 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.250 -0.128 -3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.751 1.506 -3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.813 0.063 -5.807 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.543 -0.145 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.952 2.282 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.138 2.548 -5.588 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.861 1.548 -5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -10.095 1.723 -7.376 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.077 1.475 -8.824 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.116 1.231 -7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.342 1.198 -8.643 1.00 0.00 H new ATOM 823 N VAL A 55 -6.009 1.757 -3.328 1.00 0.00 N ATOM 824 CA VAL A 55 -5.072 2.533 -2.524 1.00 0.00 C ATOM 825 C VAL A 55 -4.174 3.393 -3.405 1.00 0.00 C ATOM 826 O VAL A 55 -4.073 4.605 -3.211 1.00 0.00 O ATOM 827 CB VAL A 55 -4.193 1.620 -1.649 1.00 0.00 C ATOM 828 CG1 VAL A 55 -3.018 2.398 -1.078 1.00 0.00 C ATOM 829 CG2 VAL A 55 -5.019 0.992 -0.536 1.00 0.00 C ATOM 0 H VAL A 55 -6.157 0.803 -2.999 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.668 3.178 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.798 0.818 -2.273 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.408 1.737 -0.463 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.413 2.794 -1.894 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.389 3.222 -0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.382 0.350 0.072 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.445 1.777 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.823 0.398 -0.970 1.00 0.00 H new ATOM 839 N SER A 56 -3.522 2.759 -4.374 1.00 0.00 N ATOM 840 CA SER A 56 -2.628 3.466 -5.284 1.00 0.00 C ATOM 841 C SER A 56 -3.234 4.798 -5.715 1.00 0.00 C ATOM 842 O SER A 56 -2.551 5.821 -5.743 1.00 0.00 O ATOM 843 CB SER A 56 -2.333 2.605 -6.514 1.00 0.00 C ATOM 844 OG SER A 56 -1.820 1.339 -6.140 1.00 0.00 O ATOM 0 H SER A 56 -3.596 1.757 -4.549 1.00 0.00 H new ATOM 0 HA SER A 56 -1.695 3.665 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 56 -3.245 2.473 -7.097 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.616 3.116 -7.156 1.00 0.00 H new ATOM 0 HG SER A 56 -2.558 0.755 -5.867 1.00 0.00 H new ATOM 850 N GLN A 57 -4.520 4.775 -6.050 1.00 0.00 N ATOM 851 CA GLN A 57 -5.218 5.981 -6.480 1.00 0.00 C ATOM 852 C GLN A 57 -5.365 6.966 -5.325 1.00 0.00 C ATOM 853 O GLN A 57 -5.146 8.167 -5.487 1.00 0.00 O ATOM 854 CB GLN A 57 -6.596 5.625 -7.041 1.00 0.00 C ATOM 855 CG GLN A 57 -6.543 4.671 -8.224 1.00 0.00 C ATOM 856 CD GLN A 57 -7.876 4.549 -8.935 1.00 0.00 C ATOM 857 OE1 GLN A 57 -8.199 5.349 -9.814 1.00 0.00 O ATOM 858 NE2 GLN A 57 -8.658 3.544 -8.558 1.00 0.00 N ATOM 0 H GLN A 57 -5.099 3.936 -6.032 1.00 0.00 H new ATOM 0 HA GLN A 57 -4.626 6.454 -7.263 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -7.197 5.176 -6.250 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -7.103 6.541 -7.346 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.789 5.016 -8.931 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.229 3.686 -7.878 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -8.350 2.905 -7.825 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -9.567 3.411 -9.001 1.00 0.00 H new ATOM 867 N LEU A 58 -5.739 6.451 -4.159 1.00 0.00 N ATOM 868 CA LEU A 58 -5.916 7.285 -2.975 1.00 0.00 C ATOM 869 C LEU A 58 -4.655 8.092 -2.684 1.00 0.00 C ATOM 870 O LEU A 58 -4.722 9.289 -2.404 1.00 0.00 O ATOM 871 CB LEU A 58 -6.273 6.420 -1.766 1.00 0.00 C ATOM 872 CG LEU A 58 -6.364 7.147 -0.424 1.00 0.00 C ATOM 873 CD1 LEU A 58 -7.720 7.818 -0.271 1.00 0.00 C ATOM 874 CD2 LEU A 58 -6.114 6.180 0.725 1.00 0.00 C ATOM 0 H LEU A 58 -5.926 5.460 -4.008 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.733 7.980 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.230 5.937 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.529 5.629 -1.678 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.594 7.918 -0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.766 8.330 0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.861 8.541 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.506 7.065 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.183 6.715 1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.861 5.386 0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.119 5.746 0.625 1.00 0.00 H new ATOM 886 N PHE A 59 -3.506 7.429 -2.753 1.00 0.00 N ATOM 887 CA PHE A 59 -2.228 8.084 -2.498 1.00 0.00 C ATOM 888 C PHE A 59 -1.507 8.397 -3.805 1.00 0.00 C ATOM 889 O PHE A 59 -0.284 8.286 -3.894 1.00 0.00 O ATOM 890 CB PHE A 59 -1.345 7.201 -1.614 1.00 0.00 C ATOM 891 CG PHE A 59 -1.965 6.871 -0.286 1.00 0.00 C ATOM 892 CD1 PHE A 59 -2.431 7.878 0.545 1.00 0.00 C ATOM 893 CD2 PHE A 59 -2.083 5.555 0.131 1.00 0.00 C ATOM 894 CE1 PHE A 59 -3.001 7.577 1.768 1.00 0.00 C ATOM 895 CE2 PHE A 59 -2.652 5.249 1.353 1.00 0.00 C ATOM 896 CZ PHE A 59 -3.113 6.261 2.172 1.00 0.00 C ATOM 0 H PHE A 59 -3.433 6.438 -2.983 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.426 9.022 -1.979 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -1.126 6.274 -2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -0.393 7.705 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.348 8.909 0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.726 4.759 -0.506 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.359 8.371 2.407 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.736 4.219 1.667 1.00 0.00 H new ATOM 0 HZ PHE A 59 -3.560 6.024 3.126 1.00 0.00 H new ATOM 906 N HIS A 60 -2.273 8.789 -4.818 1.00 0.00 N ATOM 907 CA HIS A 60 -1.708 9.119 -6.121 1.00 0.00 C ATOM 908 C HIS A 60 -0.672 10.232 -5.998 1.00 0.00 C ATOM 909 O HIS A 60 0.361 10.207 -6.668 1.00 0.00 O ATOM 910 CB HIS A 60 -2.815 9.542 -7.088 1.00 0.00 C ATOM 911 CG HIS A 60 -3.492 10.820 -6.701 1.00 0.00 C ATOM 912 ND1 HIS A 60 -4.014 11.223 -5.519 1.00 0.00 N flip ATOM 913 CD2 HIS A 60 -3.698 11.860 -7.583 1.00 0.00 C flip ATOM 914 CE1 HIS A 60 -4.519 12.486 -5.706 1.00 0.00 C flip ATOM 915 NE2 HIS A 60 -4.315 12.848 -6.960 1.00 0.00 N flip ATOM 0 H HIS A 60 -3.287 8.886 -4.761 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.215 8.229 -6.511 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.391 9.653 -8.086 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.560 8.748 -7.144 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.401 11.866 -8.621 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.004 13.086 -4.951 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.587 13.738 -7.376 1.00 0.00 H new ATOM 924 N GLU A 61 -0.955 11.206 -5.139 1.00 0.00 N ATOM 925 CA GLU A 61 -0.047 12.328 -4.931 1.00 0.00 C ATOM 926 C GLU A 61 1.044 11.966 -3.927 1.00 0.00 C ATOM 927 O GLU A 61 1.951 12.757 -3.666 1.00 0.00 O ATOM 928 CB GLU A 61 -0.820 13.554 -4.441 1.00 0.00 C ATOM 929 CG GLU A 61 -1.624 14.242 -5.531 1.00 0.00 C ATOM 930 CD GLU A 61 -2.453 15.398 -5.003 1.00 0.00 C ATOM 931 OE1 GLU A 61 -3.560 15.144 -4.484 1.00 0.00 O ATOM 932 OE2 GLU A 61 -1.995 16.554 -5.110 1.00 0.00 O ATOM 0 H GLU A 61 -1.805 11.241 -4.576 1.00 0.00 H new ATOM 0 HA GLU A 61 0.425 12.562 -5.885 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.494 13.252 -3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -0.117 14.269 -4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.946 14.608 -6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -2.282 13.515 -6.006 1.00 0.00 H new ATOM 939 N HIS A 62 0.948 10.765 -3.366 1.00 0.00 N ATOM 940 CA HIS A 62 1.926 10.297 -2.390 1.00 0.00 C ATOM 941 C HIS A 62 2.467 8.924 -2.778 1.00 0.00 C ATOM 942 O HIS A 62 1.956 7.886 -2.355 1.00 0.00 O ATOM 943 CB HIS A 62 1.299 10.236 -0.997 1.00 0.00 C ATOM 944 CG HIS A 62 0.610 11.503 -0.594 1.00 0.00 C ATOM 945 ND1 HIS A 62 1.190 12.448 0.225 1.00 0.00 N ATOM 946 CD2 HIS A 62 -0.619 11.980 -0.905 1.00 0.00 C ATOM 947 CE1 HIS A 62 0.348 13.450 0.402 1.00 0.00 C ATOM 948 NE2 HIS A 62 -0.757 13.191 -0.273 1.00 0.00 N ATOM 0 H HIS A 62 0.203 10.098 -3.570 1.00 0.00 H new ATOM 0 HA HIS A 62 2.755 11.004 -2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.581 9.416 -0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.076 10.007 -0.268 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.353 11.498 -1.533 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.532 14.332 0.998 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -1.579 13.793 -0.318 1.00 0.00 H new ATOM 957 N PRO A 63 3.524 8.915 -3.603 1.00 0.00 N ATOM 958 CA PRO A 63 4.156 7.676 -4.067 1.00 0.00 C ATOM 959 C PRO A 63 4.899 6.951 -2.949 1.00 0.00 C ATOM 960 O PRO A 63 4.913 5.721 -2.897 1.00 0.00 O ATOM 961 CB PRO A 63 5.139 8.158 -5.136 1.00 0.00 C ATOM 962 CG PRO A 63 5.442 9.568 -4.764 1.00 0.00 C ATOM 963 CD PRO A 63 4.184 10.113 -4.147 1.00 0.00 C ATOM 0 HA PRO A 63 3.423 6.958 -4.435 1.00 0.00 H new ATOM 0 HB2 PRO A 63 6.043 7.548 -5.147 1.00 0.00 H new ATOM 0 HB3 PRO A 63 4.702 8.097 -6.132 1.00 0.00 H new ATOM 0 HG2 PRO A 63 6.274 9.616 -4.061 1.00 0.00 H new ATOM 0 HG3 PRO A 63 5.731 10.149 -5.640 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.402 10.841 -3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.559 10.616 -4.885 1.00 0.00 H new ATOM 971 N ASP A 64 5.513 7.720 -2.057 1.00 0.00 N ATOM 972 CA ASP A 64 6.256 7.150 -0.939 1.00 0.00 C ATOM 973 C ASP A 64 5.364 6.239 -0.102 1.00 0.00 C ATOM 974 O ASP A 64 5.799 5.185 0.364 1.00 0.00 O ATOM 975 CB ASP A 64 6.834 8.263 -0.063 1.00 0.00 C ATOM 976 CG ASP A 64 7.394 7.739 1.244 1.00 0.00 C ATOM 977 OD1 ASP A 64 8.078 6.695 1.220 1.00 0.00 O ATOM 978 OD2 ASP A 64 7.148 8.372 2.292 1.00 0.00 O ATOM 0 H ASP A 64 5.511 8.740 -2.086 1.00 0.00 H new ATOM 0 HA ASP A 64 7.074 6.555 -1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 64 7.622 8.781 -0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 64 6.056 8.997 0.147 1.00 0.00 H new ATOM 983 N LEU A 65 4.115 6.651 0.085 1.00 0.00 N ATOM 984 CA LEU A 65 3.161 5.872 0.867 1.00 0.00 C ATOM 985 C LEU A 65 2.714 4.631 0.101 1.00 0.00 C ATOM 986 O LEU A 65 2.791 3.513 0.612 1.00 0.00 O ATOM 987 CB LEU A 65 1.946 6.728 1.227 1.00 0.00 C ATOM 988 CG LEU A 65 2.104 7.640 2.444 1.00 0.00 C ATOM 989 CD1 LEU A 65 0.956 8.634 2.519 1.00 0.00 C ATOM 990 CD2 LEU A 65 2.183 6.816 3.721 1.00 0.00 C ATOM 0 H LEU A 65 3.739 7.520 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 65 3.656 5.552 1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.694 7.346 0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.099 6.065 1.402 1.00 0.00 H new ATOM 0 HG LEU A 65 3.034 8.198 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.086 9.274 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.946 9.247 1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.012 8.095 2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.295 7.481 4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.270 6.231 3.834 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.040 6.145 3.668 1.00 0.00 H new ATOM 1002 N ILE A 66 2.250 4.835 -1.127 1.00 0.00 N ATOM 1003 CA ILE A 66 1.794 3.732 -1.964 1.00 0.00 C ATOM 1004 C ILE A 66 2.754 2.550 -1.886 1.00 0.00 C ATOM 1005 O ILE A 66 2.335 1.393 -1.916 1.00 0.00 O ATOM 1006 CB ILE A 66 1.648 4.165 -3.435 1.00 0.00 C ATOM 1007 CG1 ILE A 66 0.576 5.249 -3.566 1.00 0.00 C ATOM 1008 CG2 ILE A 66 1.307 2.967 -4.308 1.00 0.00 C ATOM 1009 CD1 ILE A 66 0.611 5.976 -4.892 1.00 0.00 C ATOM 0 H ILE A 66 2.180 5.754 -1.565 1.00 0.00 H new ATOM 0 HA ILE A 66 0.818 3.430 -1.584 1.00 0.00 H new ATOM 0 HB ILE A 66 2.598 4.578 -3.773 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.406 4.795 -3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.702 5.973 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.207 3.289 -5.345 1.00 0.00 H new ATOM 0 HG22 ILE A 66 2.102 2.225 -4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.368 2.528 -3.972 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.176 6.730 -4.915 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.580 6.459 -5.016 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.454 5.263 -5.702 1.00 0.00 H new ATOM 1021 N VAL A 67 4.045 2.849 -1.785 1.00 0.00 N ATOM 1022 CA VAL A 67 5.066 1.811 -1.700 1.00 0.00 C ATOM 1023 C VAL A 67 5.077 1.163 -0.320 1.00 0.00 C ATOM 1024 O VAL A 67 5.311 -0.037 -0.188 1.00 0.00 O ATOM 1025 CB VAL A 67 6.467 2.375 -2.002 1.00 0.00 C ATOM 1026 CG1 VAL A 67 7.525 1.295 -1.837 1.00 0.00 C ATOM 1027 CG2 VAL A 67 6.512 2.968 -3.402 1.00 0.00 C ATOM 0 H VAL A 67 4.409 3.802 -1.760 1.00 0.00 H new ATOM 0 HA VAL A 67 4.816 1.060 -2.449 1.00 0.00 H new ATOM 0 HB VAL A 67 6.681 3.171 -1.288 1.00 0.00 H new ATOM 0 HG11 VAL A 67 8.508 1.712 -2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.508 0.922 -0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 67 7.319 0.475 -2.525 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.509 3.362 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 67 6.277 2.194 -4.133 1.00 0.00 H new ATOM 0 HG23 VAL A 67 5.782 3.774 -3.479 1.00 0.00 H new ATOM 1037 N GLY A 68 4.822 1.968 0.708 1.00 0.00 N ATOM 1038 CA GLY A 68 4.807 1.455 2.065 1.00 0.00 C ATOM 1039 C GLY A 68 3.711 0.432 2.287 1.00 0.00 C ATOM 1040 O GLY A 68 3.925 -0.586 2.944 1.00 0.00 O ATOM 0 H GLY A 68 4.626 2.965 0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 68 5.773 1.002 2.289 1.00 0.00 H new ATOM 0 HA3 GLY A 68 4.673 2.283 2.761 1.00 0.00 H new ATOM 1044 N PHE A 69 2.531 0.703 1.738 1.00 0.00 N ATOM 1045 CA PHE A 69 1.395 -0.200 1.882 1.00 0.00 C ATOM 1046 C PHE A 69 1.843 -1.656 1.787 1.00 0.00 C ATOM 1047 O PHE A 69 1.556 -2.463 2.670 1.00 0.00 O ATOM 1048 CB PHE A 69 0.345 0.093 0.809 1.00 0.00 C ATOM 1049 CG PHE A 69 -0.871 -0.783 0.905 1.00 0.00 C ATOM 1050 CD1 PHE A 69 -1.893 -0.479 1.791 1.00 0.00 C ATOM 1051 CD2 PHE A 69 -0.993 -1.912 0.111 1.00 0.00 C ATOM 1052 CE1 PHE A 69 -3.013 -1.283 1.882 1.00 0.00 C ATOM 1053 CE2 PHE A 69 -2.111 -2.720 0.198 1.00 0.00 C ATOM 1054 CZ PHE A 69 -3.122 -2.406 1.085 1.00 0.00 C ATOM 0 H PHE A 69 2.337 1.541 1.189 1.00 0.00 H new ATOM 0 HA PHE A 69 0.955 -0.037 2.866 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.039 1.136 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 69 0.797 -0.033 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -1.813 0.397 2.418 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.205 -2.164 -0.584 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.802 -1.034 2.576 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.194 -3.597 -0.427 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.996 -3.037 1.155 1.00 0.00 H new ATOM 1064 N ASN A 70 2.548 -1.983 0.709 1.00 0.00 N ATOM 1065 CA ASN A 70 3.035 -3.341 0.497 1.00 0.00 C ATOM 1066 C ASN A 70 3.708 -3.880 1.756 1.00 0.00 C ATOM 1067 O ASN A 70 3.362 -4.956 2.244 1.00 0.00 O ATOM 1068 CB ASN A 70 4.018 -3.376 -0.675 1.00 0.00 C ATOM 1069 CG ASN A 70 3.316 -3.391 -2.019 1.00 0.00 C ATOM 1070 OD1 ASN A 70 2.890 -4.443 -2.497 1.00 0.00 O ATOM 1071 ND2 ASN A 70 3.192 -2.222 -2.635 1.00 0.00 N ATOM 0 H ASN A 70 2.795 -1.326 -0.031 1.00 0.00 H new ATOM 0 HA ASN A 70 2.179 -3.975 0.264 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.674 -2.508 -0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 70 4.650 -4.260 -0.589 1.00 0.00 H new ATOM 0 HD21 ASN A 70 2.728 -2.170 -3.542 1.00 0.00 H new ATOM 0 HD22 ASN A 70 3.560 -1.375 -2.201 1.00 0.00 H new ATOM 1078 N ALA A 71 4.670 -3.125 2.276 1.00 0.00 N ATOM 1079 CA ALA A 71 5.389 -3.525 3.479 1.00 0.00 C ATOM 1080 C ALA A 71 4.427 -4.017 4.555 1.00 0.00 C ATOM 1081 O ALA A 71 4.814 -4.766 5.453 1.00 0.00 O ATOM 1082 CB ALA A 71 6.225 -2.368 4.004 1.00 0.00 C ATOM 0 H ALA A 71 4.969 -2.233 1.883 1.00 0.00 H new ATOM 0 HA ALA A 71 6.053 -4.349 3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 71 6.756 -2.681 4.903 1.00 0.00 H new ATOM 0 HB2 ALA A 71 6.945 -2.065 3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.574 -1.527 4.242 1.00 0.00 H new ATOM 1088 N PHE A 72 3.172 -3.591 4.460 1.00 0.00 N ATOM 1089 CA PHE A 72 2.155 -3.987 5.427 1.00 0.00 C ATOM 1090 C PHE A 72 1.873 -5.484 5.339 1.00 0.00 C ATOM 1091 O PHE A 72 2.208 -6.245 6.247 1.00 0.00 O ATOM 1092 CB PHE A 72 0.864 -3.199 5.193 1.00 0.00 C ATOM 1093 CG PHE A 72 -0.093 -3.259 6.350 1.00 0.00 C ATOM 1094 CD1 PHE A 72 -0.577 -4.475 6.803 1.00 0.00 C ATOM 1095 CD2 PHE A 72 -0.508 -2.098 6.983 1.00 0.00 C ATOM 1096 CE1 PHE A 72 -1.457 -4.534 7.867 1.00 0.00 C ATOM 1097 CE2 PHE A 72 -1.388 -2.151 8.047 1.00 0.00 C ATOM 1098 CZ PHE A 72 -1.864 -3.370 8.489 1.00 0.00 C ATOM 0 H PHE A 72 2.835 -2.972 3.723 1.00 0.00 H new ATOM 0 HA PHE A 72 2.533 -3.765 6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 72 1.115 -2.157 4.993 1.00 0.00 H new ATOM 0 HB3 PHE A 72 0.369 -3.585 4.302 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -0.263 -5.388 6.319 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -0.140 -1.142 6.641 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -1.826 -5.489 8.212 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -1.704 -1.240 8.533 1.00 0.00 H new ATOM 0 HZ PHE A 72 -2.553 -3.413 9.319 1.00 0.00 H new ATOM 1108 N LEU A 73 1.256 -5.899 4.239 1.00 0.00 N ATOM 1109 CA LEU A 73 0.928 -7.305 4.030 1.00 0.00 C ATOM 1110 C LEU A 73 2.177 -8.175 4.123 1.00 0.00 C ATOM 1111 O LEU A 73 3.123 -8.031 3.347 1.00 0.00 O ATOM 1112 CB LEU A 73 0.259 -7.497 2.668 1.00 0.00 C ATOM 1113 CG LEU A 73 -1.047 -6.732 2.447 1.00 0.00 C ATOM 1114 CD1 LEU A 73 -1.560 -6.948 1.032 1.00 0.00 C ATOM 1115 CD2 LEU A 73 -2.093 -7.157 3.467 1.00 0.00 C ATOM 0 H LEU A 73 0.973 -5.282 3.478 1.00 0.00 H new ATOM 0 HA LEU A 73 0.235 -7.611 4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 73 0.966 -7.200 1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.062 -8.560 2.529 1.00 0.00 H new ATOM 0 HG LEU A 73 -0.850 -5.668 2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.490 -6.396 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.817 -6.593 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.741 -8.010 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -3.016 -6.603 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.287 -8.225 3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -1.727 -6.948 4.472 1.00 0.00 H new