USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 490 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 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 77 MET CE :methyl 167:sc= -0.0103 (180deg=-0.0738) USER MOD Set 2.1: A 56 LYS NZ :NH3+ 163:sc= 0.449 (180deg=0) USER MOD Set 2.2: A 62 TYR OH : rot 2:sc= -0.191 USER MOD Set 2.3: A 75 CYS SG : rot -6:sc= -0.212 USER MOD Set 3.1: A 48 GLN :FLIP amide:sc= -1.24 F(o=-3.8!,f=-1.2) USER MOD Set 3.2: A 66 THR OG1 : rot -146:sc= 0.022 USER MOD Single : A 26 TYR OH : rot 74:sc= -4.82! USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.538 USER MOD Single : A 32 SER OG : rot 113:sc= 0.256 USER MOD Single : A 34 ASN : amide:sc= -1.96 K(o=-2,f=-13!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.258 K(o=-0.26,f=-0.88) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 17 -8.752 -7.307 3.010 1.00 0.00 N ATOM 187 CA ALA A 17 -7.771 -6.237 3.149 1.00 0.00 C ATOM 188 C ALA A 17 -8.440 -4.927 3.549 1.00 0.00 C ATOM 189 O ALA A 17 -9.301 -4.414 2.834 1.00 0.00 O ATOM 190 CB ALA A 17 -6.995 -6.061 1.852 1.00 0.00 C ATOM 0 HA ALA A 17 -7.076 -6.516 3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.266 -5.259 1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.477 -6.989 1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.685 -5.809 1.047 1.00 0.00 H new ATOM 196 N ARG A 18 -8.039 -4.390 4.697 1.00 0.00 N ATOM 197 CA ARG A 18 -8.602 -3.140 5.194 1.00 0.00 C ATOM 198 C ARG A 18 -8.248 -1.979 4.269 1.00 0.00 C ATOM 199 O ARG A 18 -7.077 -1.627 4.120 1.00 0.00 O ATOM 200 CB ARG A 18 -8.094 -2.853 6.608 1.00 0.00 C ATOM 201 CG ARG A 18 -8.499 -3.907 7.626 1.00 0.00 C ATOM 202 CD ARG A 18 -7.735 -3.743 8.930 1.00 0.00 C ATOM 203 NE ARG A 18 -8.348 -2.745 9.802 1.00 0.00 N ATOM 204 CZ ARG A 18 -7.907 -2.465 11.024 1.00 0.00 C ATOM 205 NH1 ARG A 18 -6.854 -3.105 11.514 1.00 0.00 N ATOM 206 NH2 ARG A 18 -8.518 -1.544 11.756 1.00 0.00 N ATOM 0 H ARG A 18 -7.327 -4.801 5.300 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.687 -3.244 5.220 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.007 -2.780 6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.473 -1.883 6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.569 -3.836 7.819 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.314 -4.900 7.217 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.693 -4.701 9.449 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.707 -3.453 8.714 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.160 -2.235 9.454 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.381 -3.813 10.953 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.517 -2.889 12.452 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.328 -1.049 11.381 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.179 -1.330 12.694 1.00 0.00 H new ATOM 220 N ILE A 19 -9.265 -1.391 3.650 1.00 0.00 N ATOM 221 CA ILE A 19 -9.061 -0.270 2.741 1.00 0.00 C ATOM 222 C ILE A 19 -8.878 1.035 3.509 1.00 0.00 C ATOM 223 O ILE A 19 -9.792 1.500 4.190 1.00 0.00 O ATOM 224 CB ILE A 19 -10.240 -0.116 1.762 1.00 0.00 C ATOM 225 CG1 ILE A 19 -10.574 -1.462 1.116 1.00 0.00 C ATOM 226 CG2 ILE A 19 -9.915 0.922 0.699 1.00 0.00 C ATOM 227 CD1 ILE A 19 -9.398 -2.102 0.411 1.00 0.00 C ATOM 0 H ILE A 19 -10.239 -1.672 3.761 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.155 -0.485 2.174 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.113 0.225 2.319 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.942 -2.143 1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.384 -1.321 0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.758 1.019 0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.722 1.883 1.176 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.031 0.609 0.143 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.708 -3.053 -0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.044 -1.440 -0.379 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.595 -2.275 1.127 1.00 0.00 H new ATOM 239 N PHE A 20 -7.692 1.623 3.392 1.00 0.00 N ATOM 240 CA PHE A 20 -7.389 2.875 4.075 1.00 0.00 C ATOM 241 C PHE A 20 -7.055 3.975 3.071 1.00 0.00 C ATOM 242 O PHE A 20 -6.225 3.788 2.181 1.00 0.00 O ATOM 243 CB PHE A 20 -6.221 2.683 5.044 1.00 0.00 C ATOM 244 CG PHE A 20 -6.645 2.227 6.411 1.00 0.00 C ATOM 245 CD1 PHE A 20 -7.469 1.124 6.563 1.00 0.00 C ATOM 246 CD2 PHE A 20 -6.219 2.902 7.544 1.00 0.00 C ATOM 247 CE1 PHE A 20 -7.861 0.701 7.819 1.00 0.00 C ATOM 248 CE2 PHE A 20 -6.607 2.484 8.802 1.00 0.00 C ATOM 249 CZ PHE A 20 -7.430 1.383 8.940 1.00 0.00 C ATOM 0 H PHE A 20 -6.925 1.253 2.831 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.273 3.176 4.637 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.528 1.953 4.625 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.677 3.623 5.136 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.809 0.588 5.689 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.577 3.764 7.442 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -8.503 -0.161 7.924 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.267 3.018 9.677 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.736 1.056 9.923 1.00 0.00 H new ATOM 259 N VAL A 21 -7.710 5.122 3.220 1.00 0.00 N ATOM 260 CA VAL A 21 -7.483 6.253 2.328 1.00 0.00 C ATOM 261 C VAL A 21 -6.480 7.233 2.926 1.00 0.00 C ATOM 262 O VAL A 21 -6.443 7.436 4.139 1.00 0.00 O ATOM 263 CB VAL A 21 -8.796 7.000 2.025 1.00 0.00 C ATOM 264 CG1 VAL A 21 -9.115 7.990 3.134 1.00 0.00 C ATOM 265 CG2 VAL A 21 -8.709 7.704 0.679 1.00 0.00 C ATOM 0 H VAL A 21 -8.402 5.293 3.950 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.081 5.848 1.399 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.606 6.272 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.046 8.508 2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.222 7.456 4.078 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.306 8.716 3.217 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.645 8.227 0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.889 8.422 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.531 6.968 -0.105 1.00 0.00 H new ATOM 275 N ALA A 22 -5.668 7.839 2.066 1.00 0.00 N ATOM 276 CA ALA A 22 -4.666 8.800 2.509 1.00 0.00 C ATOM 277 C ALA A 22 -5.286 10.175 2.734 1.00 0.00 C ATOM 278 O ALA A 22 -5.734 10.827 1.790 1.00 0.00 O ATOM 279 CB ALA A 22 -3.535 8.888 1.496 1.00 0.00 C ATOM 0 H ALA A 22 -5.685 7.681 1.058 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.261 8.453 3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.794 9.610 1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.066 7.910 1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.933 9.208 0.533 1.00 0.00 H new ATOM 285 N LEU A 23 -5.308 10.611 3.989 1.00 0.00 N ATOM 286 CA LEU A 23 -5.874 11.909 4.338 1.00 0.00 C ATOM 287 C LEU A 23 -4.987 13.043 3.834 1.00 0.00 C ATOM 288 O LEU A 23 -5.470 14.131 3.519 1.00 0.00 O ATOM 289 CB LEU A 23 -6.051 12.020 5.853 1.00 0.00 C ATOM 290 CG LEU A 23 -6.989 10.998 6.496 1.00 0.00 C ATOM 291 CD1 LEU A 23 -7.030 11.185 8.004 1.00 0.00 C ATOM 292 CD2 LEU A 23 -8.387 11.111 5.904 1.00 0.00 C ATOM 0 H LEU A 23 -4.940 10.085 4.782 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.849 11.993 3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.071 11.928 6.321 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.422 13.019 6.083 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.606 9.999 6.285 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.703 10.449 8.444 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.029 11.053 8.414 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.388 12.188 8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.041 10.376 6.373 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.778 12.112 6.083 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.344 10.925 4.831 1.00 0.00 H new ATOM 304 N PHE A 24 -3.686 12.781 3.758 1.00 0.00 N ATOM 305 CA PHE A 24 -2.731 13.779 3.291 1.00 0.00 C ATOM 306 C PHE A 24 -1.511 13.112 2.663 1.00 0.00 C ATOM 307 O PHE A 24 -0.976 12.140 3.198 1.00 0.00 O ATOM 308 CB PHE A 24 -2.294 14.679 4.449 1.00 0.00 C ATOM 309 CG PHE A 24 -3.412 15.034 5.387 1.00 0.00 C ATOM 310 CD1 PHE A 24 -4.238 16.114 5.124 1.00 0.00 C ATOM 311 CD2 PHE A 24 -3.636 14.287 6.533 1.00 0.00 C ATOM 312 CE1 PHE A 24 -5.268 16.443 5.984 1.00 0.00 C ATOM 313 CE2 PHE A 24 -4.665 14.612 7.397 1.00 0.00 C ATOM 314 CZ PHE A 24 -5.481 15.692 7.123 1.00 0.00 C ATOM 0 H PHE A 24 -3.269 11.886 4.014 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.222 14.388 2.532 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.505 14.178 5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.865 15.596 4.044 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.075 16.706 4.236 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.000 13.442 6.753 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.906 17.287 5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.831 14.022 8.286 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.284 15.949 7.798 1.00 0.00 H new ATOM 324 N ASP A 25 -1.077 13.639 1.523 1.00 0.00 N ATOM 325 CA ASP A 25 0.079 13.097 0.821 1.00 0.00 C ATOM 326 C ASP A 25 1.186 12.723 1.803 1.00 0.00 C ATOM 327 O ASP A 25 1.369 13.382 2.826 1.00 0.00 O ATOM 328 CB ASP A 25 0.605 14.108 -0.198 1.00 0.00 C ATOM 329 CG ASP A 25 -0.509 14.768 -0.987 1.00 0.00 C ATOM 330 OD1 ASP A 25 -0.890 14.224 -2.044 1.00 0.00 O ATOM 331 OD2 ASP A 25 -0.999 15.830 -0.547 1.00 0.00 O ATOM 0 H ASP A 25 -1.509 14.442 1.066 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.237 12.195 0.296 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.183 14.874 0.319 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.285 13.606 -0.886 1.00 0.00 H new ATOM 336 N TYR A 26 1.919 11.662 1.484 1.00 0.00 N ATOM 337 CA TYR A 26 3.004 11.198 2.340 1.00 0.00 C ATOM 338 C TYR A 26 4.278 10.973 1.530 1.00 0.00 C ATOM 339 O TYR A 26 4.305 10.156 0.610 1.00 0.00 O ATOM 340 CB TYR A 26 2.604 9.905 3.052 1.00 0.00 C ATOM 341 CG TYR A 26 3.779 9.129 3.604 1.00 0.00 C ATOM 342 CD1 TYR A 26 4.842 9.782 4.216 1.00 0.00 C ATOM 343 CD2 TYR A 26 3.825 7.744 3.514 1.00 0.00 C ATOM 344 CE1 TYR A 26 5.917 9.077 4.721 1.00 0.00 C ATOM 345 CE2 TYR A 26 4.895 7.030 4.017 1.00 0.00 C ATOM 346 CZ TYR A 26 5.939 7.701 4.619 1.00 0.00 C ATOM 347 OH TYR A 26 7.008 6.995 5.122 1.00 0.00 O ATOM 0 H TYR A 26 1.781 11.107 0.639 1.00 0.00 H new ATOM 0 HA TYR A 26 3.200 11.969 3.085 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.923 10.145 3.868 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.056 9.271 2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.827 10.859 4.298 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.010 7.216 3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.736 9.600 5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.914 5.953 3.939 1.00 0.00 H new ATOM 0 HH TYR A 26 6.959 6.981 6.101 1.00 0.00 H new ATOM 357 N ASP A 27 5.331 11.704 1.881 1.00 0.00 N ATOM 358 CA ASP A 27 6.609 11.584 1.189 1.00 0.00 C ATOM 359 C ASP A 27 7.682 11.032 2.123 1.00 0.00 C ATOM 360 O ASP A 27 8.243 11.746 2.954 1.00 0.00 O ATOM 361 CB ASP A 27 7.044 12.942 0.638 1.00 0.00 C ATOM 362 CG ASP A 27 8.013 12.813 -0.521 1.00 0.00 C ATOM 363 OD1 ASP A 27 8.781 11.829 -0.545 1.00 0.00 O ATOM 364 OD2 ASP A 27 8.004 13.697 -1.403 1.00 0.00 O ATOM 0 H ASP A 27 5.325 12.385 2.640 1.00 0.00 H new ATOM 0 HA ASP A 27 6.482 10.888 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.164 13.497 0.312 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.510 13.522 1.435 1.00 0.00 H new ATOM 369 N PRO A 28 7.975 9.730 1.984 1.00 0.00 N ATOM 370 CA PRO A 28 8.982 9.054 2.807 1.00 0.00 C ATOM 371 C PRO A 28 10.400 9.508 2.478 1.00 0.00 C ATOM 372 O PRO A 28 11.333 9.271 3.246 1.00 0.00 O ATOM 373 CB PRO A 28 8.797 7.577 2.450 1.00 0.00 C ATOM 374 CG PRO A 28 8.207 7.588 1.083 1.00 0.00 C ATOM 375 CD PRO A 28 7.345 8.819 1.014 1.00 0.00 C ATOM 0 HA PRO A 28 8.854 9.270 3.868 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.748 7.044 2.466 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.139 7.077 3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.987 7.614 0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.618 6.688 0.905 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.333 9.246 0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.311 8.601 1.280 1.00 0.00 H new ATOM 383 N LEU A 29 10.555 10.162 1.332 1.00 0.00 N ATOM 384 CA LEU A 29 11.861 10.650 0.901 1.00 0.00 C ATOM 385 C LEU A 29 12.236 11.928 1.643 1.00 0.00 C ATOM 386 O LEU A 29 13.403 12.151 1.969 1.00 0.00 O ATOM 387 CB LEU A 29 11.859 10.905 -0.608 1.00 0.00 C ATOM 388 CG LEU A 29 11.362 9.753 -1.482 1.00 0.00 C ATOM 389 CD1 LEU A 29 11.175 10.216 -2.919 1.00 0.00 C ATOM 390 CD2 LEU A 29 12.330 8.580 -1.420 1.00 0.00 C ATOM 0 H LEU A 29 9.794 10.367 0.685 1.00 0.00 H new ATOM 0 HA LEU A 29 12.602 9.886 1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.240 11.780 -0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.874 11.156 -0.915 1.00 0.00 H new ATOM 0 HG LEU A 29 10.397 9.422 -1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.821 9.383 -3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.444 11.024 -2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.126 10.574 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.960 7.769 -2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.310 8.897 -1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.414 8.232 -0.391 1.00 0.00 H new ATOM 402 N THR A 30 11.239 12.766 1.911 1.00 0.00 N ATOM 403 CA THR A 30 11.463 14.021 2.616 1.00 0.00 C ATOM 404 C THR A 30 11.088 13.900 4.089 1.00 0.00 C ATOM 405 O THR A 30 11.868 14.262 4.969 1.00 0.00 O ATOM 406 CB THR A 30 10.656 15.172 1.986 1.00 0.00 C ATOM 407 OG1 THR A 30 9.257 14.975 2.221 1.00 0.00 O ATOM 408 CG2 THR A 30 10.917 15.260 0.490 1.00 0.00 C ATOM 0 H THR A 30 10.268 12.597 1.650 1.00 0.00 H new ATOM 0 HA THR A 30 12.527 14.244 2.532 1.00 0.00 H new ATOM 0 HB THR A 30 10.974 16.106 2.450 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.751 15.712 1.819 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.336 16.080 0.067 1.00 0.00 H new ATOM 0 HG22 THR A 30 11.978 15.439 0.316 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.624 14.324 0.014 1.00 0.00 H new ATOM 416 N MET A 31 9.890 13.386 4.349 1.00 0.00 N ATOM 417 CA MET A 31 9.413 13.215 5.716 1.00 0.00 C ATOM 418 C MET A 31 10.393 12.378 6.533 1.00 0.00 C ATOM 419 O MET A 31 10.955 12.851 7.521 1.00 0.00 O ATOM 420 CB MET A 31 8.034 12.554 5.719 1.00 0.00 C ATOM 421 CG MET A 31 6.940 13.429 5.129 1.00 0.00 C ATOM 422 SD MET A 31 5.306 13.032 5.781 1.00 0.00 S ATOM 423 CE MET A 31 4.297 14.240 4.925 1.00 0.00 C ATOM 0 H MET A 31 9.233 13.081 3.631 1.00 0.00 H new ATOM 0 HA MET A 31 9.336 14.201 6.173 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.086 11.622 5.156 1.00 0.00 H new ATOM 0 HB3 MET A 31 7.767 12.294 6.743 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.165 14.475 5.336 1.00 0.00 H new ATOM 0 HG3 MET A 31 6.932 13.313 4.045 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.256 14.122 5.224 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.636 15.244 5.181 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.385 14.090 3.849 1.00 0.00 H new ATOM 433 N SER A 32 10.592 11.132 6.114 1.00 0.00 N ATOM 434 CA SER A 32 11.500 10.228 6.810 1.00 0.00 C ATOM 435 C SER A 32 12.901 10.826 6.897 1.00 0.00 C ATOM 436 O SER A 32 13.435 11.365 5.927 1.00 0.00 O ATOM 437 CB SER A 32 11.554 8.876 6.096 1.00 0.00 C ATOM 438 OG SER A 32 12.034 7.861 6.960 1.00 0.00 O ATOM 0 H SER A 32 10.137 10.726 5.296 1.00 0.00 H new ATOM 0 HA SER A 32 11.123 10.082 7.822 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.560 8.611 5.736 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.200 8.949 5.221 1.00 0.00 H new ATOM 0 HG SER A 32 11.315 7.221 7.144 1.00 0.00 H new ATOM 444 N PRO A 33 13.512 10.729 8.087 1.00 0.00 N ATOM 445 CA PRO A 33 14.858 11.254 8.331 1.00 0.00 C ATOM 446 C PRO A 33 15.933 10.453 7.604 1.00 0.00 C ATOM 447 O PRO A 33 17.036 10.945 7.370 1.00 0.00 O ATOM 448 CB PRO A 33 15.023 11.118 9.846 1.00 0.00 C ATOM 449 CG PRO A 33 14.102 10.011 10.230 1.00 0.00 C ATOM 450 CD PRO A 33 12.935 10.099 9.287 1.00 0.00 C ATOM 0 HA PRO A 33 14.969 12.275 7.967 1.00 0.00 H new ATOM 0 HB2 PRO A 33 16.054 10.886 10.113 1.00 0.00 H new ATOM 0 HB3 PRO A 33 14.763 12.045 10.357 1.00 0.00 H new ATOM 0 HG2 PRO A 33 14.598 9.044 10.148 1.00 0.00 H new ATOM 0 HG3 PRO A 33 13.776 10.115 11.265 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.523 9.115 9.065 1.00 0.00 H new ATOM 0 HD3 PRO A 33 12.125 10.697 9.705 1.00 0.00 H new ATOM 458 N ASN A 34 15.604 9.215 7.249 1.00 0.00 N ATOM 459 CA ASN A 34 16.542 8.345 6.549 1.00 0.00 C ATOM 460 C ASN A 34 16.077 8.084 5.119 1.00 0.00 C ATOM 461 O ASN A 34 14.967 7.612 4.877 1.00 0.00 O ATOM 462 CB ASN A 34 16.696 7.020 7.296 1.00 0.00 C ATOM 463 CG ASN A 34 17.834 6.178 6.751 1.00 0.00 C ATOM 464 OD1 ASN A 34 18.238 6.332 5.599 1.00 0.00 O ATOM 465 ND2 ASN A 34 18.355 5.281 7.580 1.00 0.00 N ATOM 0 H ASN A 34 14.695 8.792 7.435 1.00 0.00 H new ATOM 0 HA ASN A 34 17.508 8.848 6.513 1.00 0.00 H new ATOM 0 HB2 ASN A 34 16.870 7.220 8.353 1.00 0.00 H new ATOM 0 HB3 ASN A 34 15.765 6.457 7.227 1.00 0.00 H new ATOM 0 HD21 ASN A 34 19.122 4.685 7.270 1.00 0.00 H new ATOM 0 HD22 ASN A 34 17.988 5.188 8.527 1.00 0.00 H new ATOM 472 N PRO A 35 16.948 8.398 4.148 1.00 0.00 N ATOM 473 CA PRO A 35 16.650 8.205 2.725 1.00 0.00 C ATOM 474 C PRO A 35 16.599 6.731 2.338 1.00 0.00 C ATOM 475 O PRO A 35 15.707 6.302 1.607 1.00 0.00 O ATOM 476 CB PRO A 35 17.816 8.903 2.021 1.00 0.00 C ATOM 477 CG PRO A 35 18.932 8.865 3.007 1.00 0.00 C ATOM 478 CD PRO A 35 18.289 8.965 4.363 1.00 0.00 C ATOM 0 HA PRO A 35 15.672 8.603 2.456 1.00 0.00 H new ATOM 0 HB2 PRO A 35 18.086 8.390 1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 35 17.560 9.928 1.752 1.00 0.00 H new ATOM 0 HG2 PRO A 35 19.504 7.942 2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 35 19.627 9.689 2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 35 18.846 8.405 5.114 1.00 0.00 H new ATOM 0 HD3 PRO A 35 18.238 9.998 4.708 1.00 0.00 H new ATOM 486 N ASP A 36 17.562 5.961 2.833 1.00 0.00 N ATOM 487 CA ASP A 36 17.626 4.534 2.541 1.00 0.00 C ATOM 488 C ASP A 36 16.448 3.797 3.170 1.00 0.00 C ATOM 489 O ASP A 36 15.789 2.989 2.517 1.00 0.00 O ATOM 490 CB ASP A 36 18.943 3.946 3.050 1.00 0.00 C ATOM 491 CG ASP A 36 18.831 2.469 3.372 1.00 0.00 C ATOM 492 OD1 ASP A 36 18.279 2.135 4.441 1.00 0.00 O ATOM 493 OD2 ASP A 36 19.296 1.647 2.555 1.00 0.00 O ATOM 0 H ASP A 36 18.309 6.301 3.438 1.00 0.00 H new ATOM 0 HA ASP A 36 17.575 4.407 1.460 1.00 0.00 H new ATOM 0 HB2 ASP A 36 19.718 4.093 2.298 1.00 0.00 H new ATOM 0 HB3 ASP A 36 19.258 4.487 3.942 1.00 0.00 H new ATOM 498 N ALA A 37 16.191 4.080 4.443 1.00 0.00 N ATOM 499 CA ALA A 37 15.093 3.445 5.160 1.00 0.00 C ATOM 500 C ALA A 37 13.759 3.717 4.473 1.00 0.00 C ATOM 501 O ALA A 37 12.881 2.854 4.438 1.00 0.00 O ATOM 502 CB ALA A 37 15.055 3.928 6.602 1.00 0.00 C ATOM 0 H ALA A 37 16.729 4.745 4.999 1.00 0.00 H new ATOM 0 HA ALA A 37 15.262 2.368 5.154 1.00 0.00 H new ATOM 0 HB1 ALA A 37 14.230 3.445 7.126 1.00 0.00 H new ATOM 0 HB2 ALA A 37 15.994 3.677 7.095 1.00 0.00 H new ATOM 0 HB3 ALA A 37 14.914 5.009 6.620 1.00 0.00 H new ATOM 508 N ALA A 38 13.613 4.921 3.930 1.00 0.00 N ATOM 509 CA ALA A 38 12.386 5.305 3.244 1.00 0.00 C ATOM 510 C ALA A 38 11.800 4.131 2.468 1.00 0.00 C ATOM 511 O ALA A 38 10.603 3.857 2.550 1.00 0.00 O ATOM 512 CB ALA A 38 12.648 6.478 2.311 1.00 0.00 C ATOM 0 H ALA A 38 14.329 5.647 3.952 1.00 0.00 H new ATOM 0 HA ALA A 38 11.658 5.609 3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.723 6.754 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 38 13.014 7.327 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 38 13.396 6.194 1.570 1.00 0.00 H new ATOM 518 N GLU A 39 12.651 3.441 1.714 1.00 0.00 N ATOM 519 CA GLU A 39 12.215 2.297 0.922 1.00 0.00 C ATOM 520 C GLU A 39 11.179 1.473 1.681 1.00 0.00 C ATOM 521 O GLU A 39 10.127 1.131 1.142 1.00 0.00 O ATOM 522 CB GLU A 39 13.412 1.418 0.554 1.00 0.00 C ATOM 523 CG GLU A 39 14.264 1.988 -0.568 1.00 0.00 C ATOM 524 CD GLU A 39 13.510 2.085 -1.880 1.00 0.00 C ATOM 525 OE1 GLU A 39 13.248 1.029 -2.494 1.00 0.00 O ATOM 526 OE2 GLU A 39 13.183 3.217 -2.294 1.00 0.00 O ATOM 0 H GLU A 39 13.645 3.654 1.635 1.00 0.00 H new ATOM 0 HA GLU A 39 11.755 2.674 0.008 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.035 1.279 1.437 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.051 0.432 0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 39 14.619 2.978 -0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 39 15.145 1.361 -0.705 1.00 0.00 H new ATOM 533 N GLU A 40 11.486 1.157 2.936 1.00 0.00 N ATOM 534 CA GLU A 40 10.582 0.372 3.768 1.00 0.00 C ATOM 535 C GLU A 40 9.181 0.976 3.770 1.00 0.00 C ATOM 536 O GLU A 40 8.184 0.257 3.719 1.00 0.00 O ATOM 537 CB GLU A 40 11.116 0.288 5.200 1.00 0.00 C ATOM 538 CG GLU A 40 12.528 -0.264 5.292 1.00 0.00 C ATOM 539 CD GLU A 40 12.839 -0.847 6.657 1.00 0.00 C ATOM 540 OE1 GLU A 40 12.525 -2.035 6.881 1.00 0.00 O ATOM 541 OE2 GLU A 40 13.396 -0.115 7.502 1.00 0.00 O ATOM 0 H GLU A 40 12.353 1.432 3.398 1.00 0.00 H new ATOM 0 HA GLU A 40 10.524 -0.633 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.094 1.282 5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.450 -0.341 5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.663 -1.034 4.533 1.00 0.00 H new ATOM 0 HG3 GLU A 40 13.240 0.531 5.070 1.00 0.00 H new ATOM 548 N GLU A 41 9.115 2.303 3.829 1.00 0.00 N ATOM 549 CA GLU A 41 7.836 3.004 3.839 1.00 0.00 C ATOM 550 C GLU A 41 7.160 2.922 2.474 1.00 0.00 C ATOM 551 O GLU A 41 7.778 2.522 1.486 1.00 0.00 O ATOM 552 CB GLU A 41 8.035 4.468 4.235 1.00 0.00 C ATOM 553 CG GLU A 41 8.480 4.654 5.676 1.00 0.00 C ATOM 554 CD GLU A 41 9.281 5.926 5.880 1.00 0.00 C ATOM 555 OE1 GLU A 41 9.791 6.473 4.880 1.00 0.00 O ATOM 556 OE2 GLU A 41 9.397 6.374 7.040 1.00 0.00 O ATOM 0 H GLU A 41 9.931 2.913 3.871 1.00 0.00 H new ATOM 0 HA GLU A 41 7.192 2.521 4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.776 4.917 3.574 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.101 5.008 4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.603 4.673 6.323 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.082 3.797 5.980 1.00 0.00 H new ATOM 563 N LEU A 42 5.889 3.303 2.426 1.00 0.00 N ATOM 564 CA LEU A 42 5.127 3.272 1.182 1.00 0.00 C ATOM 565 C LEU A 42 4.517 4.638 0.884 1.00 0.00 C ATOM 566 O LEU A 42 3.546 5.062 1.511 1.00 0.00 O ATOM 567 CB LEU A 42 4.024 2.215 1.262 1.00 0.00 C ATOM 568 CG LEU A 42 3.639 1.546 -0.058 1.00 0.00 C ATOM 569 CD1 LEU A 42 2.591 0.469 0.176 1.00 0.00 C ATOM 570 CD2 LEU A 42 3.130 2.581 -1.051 1.00 0.00 C ATOM 0 H LEU A 42 5.364 3.637 3.234 1.00 0.00 H new ATOM 0 HA LEU A 42 5.810 3.014 0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.341 1.440 1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.133 2.680 1.684 1.00 0.00 H new ATOM 0 HG LEU A 42 4.528 1.075 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.329 0.004 -0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.991 -0.287 0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.701 0.917 0.618 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.861 2.088 -1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.253 3.081 -0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.911 3.317 -1.242 1.00 0.00 H new ATOM 582 N PRO A 43 5.097 5.344 -0.098 1.00 0.00 N ATOM 583 CA PRO A 43 4.626 6.671 -0.504 1.00 0.00 C ATOM 584 C PRO A 43 3.275 6.616 -1.209 1.00 0.00 C ATOM 585 O PRO A 43 3.027 5.732 -2.030 1.00 0.00 O ATOM 586 CB PRO A 43 5.712 7.154 -1.468 1.00 0.00 C ATOM 587 CG PRO A 43 6.326 5.906 -2.004 1.00 0.00 C ATOM 588 CD PRO A 43 6.258 4.900 -0.888 1.00 0.00 C ATOM 0 HA PRO A 43 4.474 7.328 0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.289 7.762 -2.268 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.451 7.770 -0.955 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.787 5.552 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.357 6.079 -2.311 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.122 3.887 -1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.171 4.897 -0.293 1.00 0.00 H new ATOM 596 N PHE A 44 2.404 7.565 -0.884 1.00 0.00 N ATOM 597 CA PHE A 44 1.077 7.624 -1.486 1.00 0.00 C ATOM 598 C PHE A 44 0.525 9.046 -1.450 1.00 0.00 C ATOM 599 O PHE A 44 0.810 9.811 -0.528 1.00 0.00 O ATOM 600 CB PHE A 44 0.121 6.675 -0.760 1.00 0.00 C ATOM 601 CG PHE A 44 0.073 6.895 0.726 1.00 0.00 C ATOM 602 CD1 PHE A 44 -0.610 7.977 1.258 1.00 0.00 C ATOM 603 CD2 PHE A 44 0.711 6.020 1.590 1.00 0.00 C ATOM 604 CE1 PHE A 44 -0.655 8.181 2.624 1.00 0.00 C ATOM 605 CE2 PHE A 44 0.669 6.219 2.957 1.00 0.00 C ATOM 606 CZ PHE A 44 -0.016 7.301 3.474 1.00 0.00 C ATOM 0 H PHE A 44 2.593 8.304 -0.207 1.00 0.00 H new ATOM 0 HA PHE A 44 1.165 7.314 -2.527 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.881 6.798 -1.170 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.423 5.646 -0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.113 8.668 0.598 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.248 5.172 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -1.190 9.029 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.171 5.530 3.620 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.052 7.458 4.542 1.00 0.00 H new ATOM 616 N LYS A 45 -0.265 9.394 -2.459 1.00 0.00 N ATOM 617 CA LYS A 45 -0.858 10.723 -2.545 1.00 0.00 C ATOM 618 C LYS A 45 -2.218 10.758 -1.853 1.00 0.00 C ATOM 619 O LYS A 45 -2.812 9.715 -1.583 1.00 0.00 O ATOM 620 CB LYS A 45 -1.008 11.145 -4.008 1.00 0.00 C ATOM 621 CG LYS A 45 0.317 11.316 -4.730 1.00 0.00 C ATOM 622 CD LYS A 45 0.898 12.703 -4.509 1.00 0.00 C ATOM 623 CE LYS A 45 2.271 12.841 -5.150 1.00 0.00 C ATOM 624 NZ LYS A 45 2.177 13.082 -6.616 1.00 0.00 N ATOM 0 H LYS A 45 -0.510 8.773 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.193 11.423 -2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.605 10.399 -4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.560 12.084 -4.052 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.024 10.564 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.175 11.146 -5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.224 13.452 -4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.973 12.901 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.810 13.664 -4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.850 11.936 -4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.133 13.170 -7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.685 12.285 -7.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.647 13.960 -6.790 1.00 0.00 H new ATOM 638 N GLU A 46 -2.703 11.963 -1.572 1.00 0.00 N ATOM 639 CA GLU A 46 -3.993 12.131 -0.913 1.00 0.00 C ATOM 640 C GLU A 46 -5.114 11.518 -1.747 1.00 0.00 C ATOM 641 O GLU A 46 -5.182 11.718 -2.959 1.00 0.00 O ATOM 642 CB GLU A 46 -4.276 13.615 -0.669 1.00 0.00 C ATOM 643 CG GLU A 46 -5.609 13.877 0.011 1.00 0.00 C ATOM 644 CD GLU A 46 -6.176 15.243 -0.320 1.00 0.00 C ATOM 645 OE1 GLU A 46 -6.654 15.426 -1.459 1.00 0.00 O ATOM 646 OE2 GLU A 46 -6.140 16.130 0.558 1.00 0.00 O ATOM 0 H GLU A 46 -2.223 12.836 -1.790 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.953 11.614 0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.477 14.033 -0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.255 14.142 -1.623 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.322 13.110 -0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.485 13.792 1.091 1.00 0.00 H new ATOM 653 N GLY A 47 -5.993 10.770 -1.087 1.00 0.00 N ATOM 654 CA GLY A 47 -7.099 10.138 -1.783 1.00 0.00 C ATOM 655 C GLY A 47 -6.749 8.754 -2.292 1.00 0.00 C ATOM 656 O GLY A 47 -7.635 7.940 -2.552 1.00 0.00 O ATOM 0 H GLY A 47 -5.959 10.590 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.955 10.069 -1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.402 10.764 -2.622 1.00 0.00 H new ATOM 660 N GLN A 48 -5.455 8.487 -2.436 1.00 0.00 N ATOM 661 CA GLN A 48 -4.991 7.192 -2.920 1.00 0.00 C ATOM 662 C GLN A 48 -5.414 6.074 -1.972 1.00 0.00 C ATOM 663 O GLN A 48 -5.500 6.274 -0.761 1.00 0.00 O ATOM 664 CB GLN A 48 -3.470 7.198 -3.075 1.00 0.00 C ATOM 665 CG GLN A 48 -2.926 5.963 -3.775 1.00 0.00 C ATOM 666 CD GLN A 48 -1.462 6.099 -4.145 1.00 0.00 C ATOM 667 OE1 GLN A 48 -0.582 5.661 -3.252 1.00 0.00 O flip ATOM 668 NE2 GLN A 48 -1.124 6.594 -5.221 1.00 0.00 N flip ATOM 0 H GLN A 48 -4.709 9.150 -2.224 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.447 7.010 -3.893 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.174 8.084 -3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.013 7.278 -2.089 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.054 5.096 -3.126 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.509 5.775 -4.677 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.833 6.918 -5.879 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.135 6.680 -5.455 1.00 0.00 H new ATOM 677 N ILE A 49 -5.676 4.899 -2.533 1.00 0.00 N ATOM 678 CA ILE A 49 -6.089 3.749 -1.738 1.00 0.00 C ATOM 679 C ILE A 49 -4.897 2.865 -1.389 1.00 0.00 C ATOM 680 O ILE A 49 -3.944 2.756 -2.162 1.00 0.00 O ATOM 681 CB ILE A 49 -7.143 2.902 -2.477 1.00 0.00 C ATOM 682 CG1 ILE A 49 -8.271 3.794 -2.999 1.00 0.00 C ATOM 683 CG2 ILE A 49 -7.695 1.824 -1.557 1.00 0.00 C ATOM 684 CD1 ILE A 49 -9.157 4.350 -1.906 1.00 0.00 C ATOM 0 H ILE A 49 -5.610 4.718 -3.535 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.528 4.141 -0.821 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.666 2.416 -3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.838 4.622 -3.561 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -8.883 3.221 -3.696 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.438 1.234 -2.093 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.883 1.174 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.160 2.290 -0.688 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -9.934 4.973 -2.349 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -9.619 3.528 -1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -8.557 4.950 -1.222 1.00 0.00 H new ATOM 696 N ILE A 50 -4.956 2.234 -0.221 1.00 0.00 N ATOM 697 CA ILE A 50 -3.882 1.357 0.229 1.00 0.00 C ATOM 698 C ILE A 50 -4.439 0.104 0.896 1.00 0.00 C ATOM 699 O ILE A 50 -5.091 0.180 1.938 1.00 0.00 O ATOM 700 CB ILE A 50 -2.944 2.077 1.215 1.00 0.00 C ATOM 701 CG1 ILE A 50 -2.318 3.306 0.552 1.00 0.00 C ATOM 702 CG2 ILE A 50 -1.862 1.126 1.706 1.00 0.00 C ATOM 703 CD1 ILE A 50 -1.680 4.263 1.535 1.00 0.00 C ATOM 0 H ILE A 50 -5.736 2.314 0.431 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.314 1.072 -0.657 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.528 2.408 2.074 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.565 2.978 -0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.086 3.835 -0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.206 1.649 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.325 0.278 2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.279 0.769 0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.257 5.110 0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.434 4.620 2.237 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.889 3.749 2.082 1.00 0.00 H new ATOM 715 N LYS A 51 -4.176 -1.049 0.291 1.00 0.00 N ATOM 716 CA LYS A 51 -4.648 -2.320 0.827 1.00 0.00 C ATOM 717 C LYS A 51 -3.805 -2.752 2.023 1.00 0.00 C ATOM 718 O LYS A 51 -2.838 -3.499 1.877 1.00 0.00 O ATOM 719 CB LYS A 51 -4.606 -3.401 -0.256 1.00 0.00 C ATOM 720 CG LYS A 51 -5.857 -3.450 -1.115 1.00 0.00 C ATOM 721 CD LYS A 51 -5.878 -4.685 -2.000 1.00 0.00 C ATOM 722 CE LYS A 51 -7.182 -4.792 -2.776 1.00 0.00 C ATOM 723 NZ LYS A 51 -7.041 -5.656 -3.981 1.00 0.00 N ATOM 0 H LYS A 51 -3.638 -1.129 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.678 -2.186 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.742 -3.228 -0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.462 -4.372 0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.739 -3.445 -0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.908 -2.556 -1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.041 -4.649 -2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.744 -5.576 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.958 -5.197 -2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.507 -3.797 -3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.951 -5.704 -4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.318 -5.256 -4.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.755 -6.613 -3.691 1.00 0.00 H new ATOM 737 N VAL A 52 -4.181 -2.278 3.207 1.00 0.00 N ATOM 738 CA VAL A 52 -3.462 -2.617 4.429 1.00 0.00 C ATOM 739 C VAL A 52 -3.636 -4.090 4.779 1.00 0.00 C ATOM 740 O VAL A 52 -4.738 -4.633 4.693 1.00 0.00 O ATOM 741 CB VAL A 52 -3.937 -1.759 5.617 1.00 0.00 C ATOM 742 CG1 VAL A 52 -3.224 -2.173 6.895 1.00 0.00 C ATOM 743 CG2 VAL A 52 -3.715 -0.281 5.328 1.00 0.00 C ATOM 0 H VAL A 52 -4.979 -1.658 3.345 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.408 -2.413 4.242 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.005 -1.923 5.757 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.573 -1.556 7.723 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.438 -3.220 7.108 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.149 -2.040 6.771 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.056 0.311 6.177 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.653 -0.098 5.161 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.276 0.004 4.438 1.00 0.00 H new ATOM 753 N TYR A 53 -2.543 -4.732 5.174 1.00 0.00 N ATOM 754 CA TYR A 53 -2.574 -6.145 5.535 1.00 0.00 C ATOM 755 C TYR A 53 -2.108 -6.350 6.973 1.00 0.00 C ATOM 756 O TYR A 53 -1.383 -5.524 7.526 1.00 0.00 O ATOM 757 CB TYR A 53 -1.696 -6.956 4.582 1.00 0.00 C ATOM 758 CG TYR A 53 -2.213 -6.989 3.161 1.00 0.00 C ATOM 759 CD1 TYR A 53 -3.418 -7.609 2.854 1.00 0.00 C ATOM 760 CD2 TYR A 53 -1.497 -6.400 2.127 1.00 0.00 C ATOM 761 CE1 TYR A 53 -3.894 -7.642 1.558 1.00 0.00 C ATOM 762 CE2 TYR A 53 -1.966 -6.427 0.827 1.00 0.00 C ATOM 763 CZ TYR A 53 -3.165 -7.049 0.548 1.00 0.00 C ATOM 764 OH TYR A 53 -3.637 -7.079 -0.744 1.00 0.00 O ATOM 0 H TYR A 53 -1.624 -4.297 5.253 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.604 -6.492 5.453 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.690 -6.537 4.584 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.617 -7.977 4.955 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.992 -8.073 3.642 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.558 -5.913 2.342 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.832 -8.129 1.336 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.397 -5.964 0.034 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.006 -6.616 -1.334 1.00 0.00 H new ATOM 774 N GLY A 54 -2.531 -7.458 7.573 1.00 0.00 N ATOM 775 CA GLY A 54 -2.147 -7.754 8.941 1.00 0.00 C ATOM 776 C GLY A 54 -2.579 -6.672 9.911 1.00 0.00 C ATOM 777 O GLY A 54 -3.588 -6.001 9.694 1.00 0.00 O ATOM 0 H GLY A 54 -3.133 -8.156 7.136 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -2.588 -8.704 9.241 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.065 -7.874 8.994 1.00 0.00 H new ATOM 781 N ASP A 55 -1.815 -6.502 10.984 1.00 0.00 N ATOM 782 CA ASP A 55 -2.124 -5.494 11.992 1.00 0.00 C ATOM 783 C ASP A 55 -0.953 -4.535 12.179 1.00 0.00 C ATOM 784 O ASP A 55 0.127 -4.741 11.624 1.00 0.00 O ATOM 785 CB ASP A 55 -2.470 -6.163 13.323 1.00 0.00 C ATOM 786 CG ASP A 55 -1.235 -6.561 14.109 1.00 0.00 C ATOM 787 OD1 ASP A 55 -0.263 -7.035 13.485 1.00 0.00 O ATOM 788 OD2 ASP A 55 -1.242 -6.401 15.347 1.00 0.00 O ATOM 0 H ASP A 55 -0.977 -7.049 11.179 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.986 -4.923 11.647 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.075 -5.482 13.922 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.078 -7.048 13.134 1.00 0.00 H new ATOM 793 N LYS A 56 -1.173 -3.486 12.963 1.00 0.00 N ATOM 794 CA LYS A 56 -0.137 -2.494 13.225 1.00 0.00 C ATOM 795 C LYS A 56 1.081 -3.139 13.878 1.00 0.00 C ATOM 796 O LYS A 56 1.039 -3.524 15.046 1.00 0.00 O ATOM 797 CB LYS A 56 -0.682 -1.382 14.123 1.00 0.00 C ATOM 798 CG LYS A 56 -1.719 -0.504 13.444 1.00 0.00 C ATOM 799 CD LYS A 56 -1.782 0.876 14.077 1.00 0.00 C ATOM 800 CE LYS A 56 -2.708 0.894 15.283 1.00 0.00 C ATOM 801 NZ LYS A 56 -4.115 1.193 14.898 1.00 0.00 N ATOM 0 H LYS A 56 -2.061 -3.300 13.429 1.00 0.00 H new ATOM 0 HA LYS A 56 0.169 -2.064 12.271 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.124 -1.829 15.013 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.147 -0.758 14.458 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.479 -0.409 12.385 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.698 -0.980 13.508 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.782 1.184 14.381 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.129 1.600 13.340 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.667 -0.072 15.787 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.360 1.641 15.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.753 0.919 15.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.215 2.211 14.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.362 0.658 14.041 1.00 0.00 H new ATOM 815 N ASP A 57 2.164 -3.252 13.117 1.00 0.00 N ATOM 816 CA ASP A 57 3.395 -3.848 13.623 1.00 0.00 C ATOM 817 C ASP A 57 3.915 -3.077 14.833 1.00 0.00 C ATOM 818 O ASP A 57 3.358 -2.047 15.211 1.00 0.00 O ATOM 819 CB ASP A 57 4.460 -3.879 12.526 1.00 0.00 C ATOM 820 CG ASP A 57 4.174 -4.928 11.470 1.00 0.00 C ATOM 821 OD1 ASP A 57 2.983 -5.221 11.234 1.00 0.00 O ATOM 822 OD2 ASP A 57 5.140 -5.457 10.881 1.00 0.00 O ATOM 0 H ASP A 57 2.214 -2.939 12.148 1.00 0.00 H new ATOM 0 HA ASP A 57 3.174 -4.869 13.933 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.519 -2.899 12.053 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.434 -4.076 12.975 1.00 0.00 H new ATOM 827 N ALA A 58 4.986 -3.583 15.435 1.00 0.00 N ATOM 828 CA ALA A 58 5.581 -2.942 16.601 1.00 0.00 C ATOM 829 C ALA A 58 5.826 -1.458 16.346 1.00 0.00 C ATOM 830 O ALA A 58 5.475 -0.611 17.168 1.00 0.00 O ATOM 831 CB ALA A 58 6.881 -3.636 16.979 1.00 0.00 C ATOM 0 H ALA A 58 5.459 -4.435 15.134 1.00 0.00 H new ATOM 0 HA ALA A 58 4.880 -3.031 17.431 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.314 -3.147 17.851 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.681 -4.682 17.212 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.581 -3.577 16.145 1.00 0.00 H new ATOM 837 N ASP A 59 6.431 -1.151 15.204 1.00 0.00 N ATOM 838 CA ASP A 59 6.722 0.231 14.840 1.00 0.00 C ATOM 839 C ASP A 59 5.466 1.092 14.927 1.00 0.00 C ATOM 840 O ASP A 59 5.501 2.209 15.441 1.00 0.00 O ATOM 841 CB ASP A 59 7.305 0.297 13.428 1.00 0.00 C ATOM 842 CG ASP A 59 8.814 0.157 13.417 1.00 0.00 C ATOM 843 OD1 ASP A 59 9.505 1.149 13.729 1.00 0.00 O ATOM 844 OD2 ASP A 59 9.305 -0.946 13.097 1.00 0.00 O ATOM 0 H ASP A 59 6.730 -1.840 14.514 1.00 0.00 H new ATOM 0 HA ASP A 59 7.456 0.620 15.546 1.00 0.00 H new ATOM 0 HB2 ASP A 59 6.865 -0.493 12.819 1.00 0.00 H new ATOM 0 HB3 ASP A 59 7.028 1.245 12.968 1.00 0.00 H new ATOM 849 N GLY A 60 4.357 0.564 14.418 1.00 0.00 N ATOM 850 CA GLY A 60 3.105 1.299 14.447 1.00 0.00 C ATOM 851 C GLY A 60 2.673 1.761 13.070 1.00 0.00 C ATOM 852 O GLY A 60 2.125 2.853 12.917 1.00 0.00 O ATOM 0 H GLY A 60 4.303 -0.359 13.986 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.327 0.668 14.876 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.210 2.165 15.101 1.00 0.00 H new ATOM 856 N PHE A 61 2.920 0.929 12.063 1.00 0.00 N ATOM 857 CA PHE A 61 2.555 1.260 10.691 1.00 0.00 C ATOM 858 C PHE A 61 1.556 0.249 10.136 1.00 0.00 C ATOM 859 O PHE A 61 1.114 -0.657 10.843 1.00 0.00 O ATOM 860 CB PHE A 61 3.802 1.301 9.805 1.00 0.00 C ATOM 861 CG PHE A 61 4.554 2.598 9.888 1.00 0.00 C ATOM 862 CD1 PHE A 61 5.265 2.929 11.030 1.00 0.00 C ATOM 863 CD2 PHE A 61 4.550 3.486 8.825 1.00 0.00 C ATOM 864 CE1 PHE A 61 5.959 4.122 11.110 1.00 0.00 C ATOM 865 CE2 PHE A 61 5.243 4.680 8.899 1.00 0.00 C ATOM 866 CZ PHE A 61 5.947 4.999 10.043 1.00 0.00 C ATOM 0 H PHE A 61 3.371 0.021 12.172 1.00 0.00 H new ATOM 0 HA PHE A 61 2.087 2.244 10.693 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.467 0.486 10.090 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.508 1.126 8.770 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.277 2.247 11.867 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.999 3.243 7.928 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.510 4.368 12.006 1.00 0.00 H new ATOM 0 HE2 PHE A 61 5.234 5.363 8.062 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.487 5.932 10.103 1.00 0.00 H new ATOM 876 N TYR A 62 1.203 0.412 8.866 1.00 0.00 N ATOM 877 CA TYR A 62 0.253 -0.483 8.215 1.00 0.00 C ATOM 878 C TYR A 62 0.777 -0.939 6.857 1.00 0.00 C ATOM 879 O TYR A 62 0.636 -0.235 5.857 1.00 0.00 O ATOM 880 CB TYR A 62 -1.100 0.210 8.046 1.00 0.00 C ATOM 881 CG TYR A 62 -2.035 0.006 9.216 1.00 0.00 C ATOM 882 CD1 TYR A 62 -2.203 -1.250 9.787 1.00 0.00 C ATOM 883 CD2 TYR A 62 -2.751 1.069 9.753 1.00 0.00 C ATOM 884 CE1 TYR A 62 -3.057 -1.442 10.855 1.00 0.00 C ATOM 885 CE2 TYR A 62 -3.606 0.887 10.822 1.00 0.00 C ATOM 886 CZ TYR A 62 -3.756 -0.370 11.370 1.00 0.00 C ATOM 887 OH TYR A 62 -4.607 -0.556 12.435 1.00 0.00 O ATOM 0 H TYR A 62 1.560 1.156 8.266 1.00 0.00 H new ATOM 0 HA TYR A 62 0.127 -1.361 8.849 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -0.936 1.278 7.904 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.579 -0.162 7.140 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -1.656 -2.091 9.388 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.637 2.055 9.327 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.177 -2.426 11.285 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.154 1.725 11.227 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.573 -1.493 12.721 1.00 0.00 H new ATOM 897 N ARG A 63 1.381 -2.122 6.830 1.00 0.00 N ATOM 898 CA ARG A 63 1.927 -2.674 5.595 1.00 0.00 C ATOM 899 C ARG A 63 0.834 -2.838 4.543 1.00 0.00 C ATOM 900 O ARG A 63 0.151 -3.860 4.498 1.00 0.00 O ATOM 901 CB ARG A 63 2.596 -4.022 5.866 1.00 0.00 C ATOM 902 CG ARG A 63 3.704 -4.361 4.881 1.00 0.00 C ATOM 903 CD ARG A 63 4.223 -5.775 5.092 1.00 0.00 C ATOM 904 NE ARG A 63 5.243 -5.833 6.136 1.00 0.00 N ATOM 905 CZ ARG A 63 5.676 -6.966 6.677 1.00 0.00 C ATOM 906 NH1 ARG A 63 5.181 -8.128 6.276 1.00 0.00 N ATOM 907 NH2 ARG A 63 6.607 -6.937 7.622 1.00 0.00 N ATOM 0 H ARG A 63 1.505 -2.717 7.649 1.00 0.00 H new ATOM 0 HA ARG A 63 2.673 -1.977 5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.007 -4.017 6.875 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.840 -4.806 5.834 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.331 -4.257 3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 63 4.523 -3.651 4.994 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.393 -6.430 5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.639 -6.152 4.158 1.00 0.00 H new ATOM 0 HE ARG A 63 5.644 -4.956 6.467 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.465 -8.154 5.550 1.00 0.00 H new ATOM 0 HH12 ARG A 63 5.516 -8.996 6.694 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.990 -6.044 7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 63 6.939 -7.807 8.037 1.00 0.00 H new ATOM 921 N GLY A 64 0.674 -1.823 3.699 1.00 0.00 N ATOM 922 CA GLY A 64 -0.338 -1.875 2.660 1.00 0.00 C ATOM 923 C GLY A 64 0.262 -1.951 1.270 1.00 0.00 C ATOM 924 O GLY A 64 1.457 -1.719 1.090 1.00 0.00 O ATOM 0 H GLY A 64 1.227 -0.966 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.978 -2.742 2.824 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.973 -0.992 2.731 1.00 0.00 H new ATOM 928 N GLU A 65 -0.569 -2.280 0.286 1.00 0.00 N ATOM 929 CA GLU A 65 -0.112 -2.388 -1.095 1.00 0.00 C ATOM 930 C GLU A 65 -0.853 -1.401 -1.992 1.00 0.00 C ATOM 931 O GLU A 65 -2.078 -1.292 -1.938 1.00 0.00 O ATOM 932 CB GLU A 65 -0.313 -3.814 -1.611 1.00 0.00 C ATOM 933 CG GLU A 65 -0.109 -3.953 -3.111 1.00 0.00 C ATOM 934 CD GLU A 65 -0.662 -5.255 -3.656 1.00 0.00 C ATOM 935 OE1 GLU A 65 0.014 -6.295 -3.511 1.00 0.00 O ATOM 936 OE2 GLU A 65 -1.772 -5.234 -4.229 1.00 0.00 O ATOM 0 H GLU A 65 -1.561 -2.476 0.419 1.00 0.00 H new ATOM 0 HA GLU A 65 0.951 -2.147 -1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.380 -4.479 -1.095 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.320 -4.145 -1.358 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.591 -3.117 -3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 65 0.956 -3.892 -3.336 1.00 0.00 H new ATOM 943 N THR A 66 -0.100 -0.682 -2.819 1.00 0.00 N ATOM 944 CA THR A 66 -0.683 0.297 -3.727 1.00 0.00 C ATOM 945 C THR A 66 0.221 0.537 -4.931 1.00 0.00 C ATOM 946 O THR A 66 1.441 0.388 -4.844 1.00 0.00 O ATOM 947 CB THR A 66 -0.939 1.640 -3.017 1.00 0.00 C ATOM 948 OG1 THR A 66 -1.415 2.609 -3.958 1.00 0.00 O ATOM 949 CG2 THR A 66 0.331 2.151 -2.353 1.00 0.00 C ATOM 0 H THR A 66 0.915 -0.760 -2.878 1.00 0.00 H new ATOM 0 HA THR A 66 -1.634 -0.114 -4.066 1.00 0.00 H new ATOM 0 HB THR A 66 -1.694 1.481 -2.247 1.00 0.00 H new ATOM 0 HG1 THR A 66 -1.087 3.498 -3.706 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.126 3.100 -1.858 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.674 1.424 -1.617 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.104 2.295 -3.108 1.00 0.00 H new ATOM 957 N CYS A 67 -0.383 0.909 -6.054 1.00 0.00 N ATOM 958 CA CYS A 67 0.368 1.169 -7.277 1.00 0.00 C ATOM 959 C CYS A 67 1.452 0.117 -7.484 1.00 0.00 C ATOM 960 O CYS A 67 2.628 0.444 -7.638 1.00 0.00 O ATOM 961 CB CYS A 67 0.996 2.563 -7.227 1.00 0.00 C ATOM 962 SG CYS A 67 1.404 3.247 -8.851 1.00 0.00 S ATOM 0 H CYS A 67 -1.391 1.037 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 67 -0.325 1.120 -8.117 1.00 0.00 H new ATOM 0 HB2 CYS A 67 0.309 3.241 -6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 67 1.903 2.520 -6.624 1.00 0.00 H new ATOM 0 HG CYS A 67 1.928 4.428 -8.705 1.00 0.00 H new ATOM 968 N ALA A 68 1.048 -1.149 -7.483 1.00 0.00 N ATOM 969 CA ALA A 68 1.984 -2.250 -7.671 1.00 0.00 C ATOM 970 C ALA A 68 3.193 -2.106 -6.752 1.00 0.00 C ATOM 971 O ALA A 68 4.301 -2.514 -7.100 1.00 0.00 O ATOM 972 CB ALA A 68 2.430 -2.323 -9.124 1.00 0.00 C ATOM 0 H ALA A 68 0.078 -1.437 -7.354 1.00 0.00 H new ATOM 0 HA ALA A 68 1.472 -3.177 -7.413 1.00 0.00 H new ATOM 0 HB1 ALA A 68 3.129 -3.150 -9.249 1.00 0.00 H new ATOM 0 HB2 ALA A 68 1.562 -2.482 -9.764 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.919 -1.389 -9.402 1.00 0.00 H new ATOM 978 N ARG A 69 2.971 -1.523 -5.579 1.00 0.00 N ATOM 979 CA ARG A 69 4.043 -1.323 -4.611 1.00 0.00 C ATOM 980 C ARG A 69 3.721 -2.019 -3.292 1.00 0.00 C ATOM 981 O ARG A 69 2.601 -2.488 -3.082 1.00 0.00 O ATOM 982 CB ARG A 69 4.270 0.171 -4.370 1.00 0.00 C ATOM 983 CG ARG A 69 5.674 0.505 -3.893 1.00 0.00 C ATOM 984 CD ARG A 69 6.006 1.971 -4.124 1.00 0.00 C ATOM 985 NE ARG A 69 6.507 2.212 -5.475 1.00 0.00 N ATOM 986 CZ ARG A 69 7.661 1.734 -5.927 1.00 0.00 C ATOM 987 NH1 ARG A 69 8.429 0.992 -5.141 1.00 0.00 N ATOM 988 NH2 ARG A 69 8.049 1.997 -7.169 1.00 0.00 N ATOM 0 H ARG A 69 2.059 -1.181 -5.276 1.00 0.00 H new ATOM 0 HA ARG A 69 4.954 -1.760 -5.020 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.071 0.714 -5.294 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.551 0.525 -3.631 1.00 0.00 H new ATOM 0 HG2 ARG A 69 5.764 0.273 -2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 69 6.396 -0.120 -4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.115 2.576 -3.954 1.00 0.00 H new ATOM 0 HD3 ARG A 69 6.752 2.293 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 69 5.940 2.778 -6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 69 8.134 0.787 -4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 69 9.315 0.626 -5.491 1.00 0.00 H new ATOM 0 HH21 ARG A 69 7.461 2.567 -7.777 1.00 0.00 H new ATOM 0 HH22 ARG A 69 8.935 1.629 -7.515 1.00 0.00 H new ATOM 1002 N LEU A 70 4.709 -2.083 -2.406 1.00 0.00 N ATOM 1003 CA LEU A 70 4.531 -2.722 -1.107 1.00 0.00 C ATOM 1004 C LEU A 70 5.428 -2.076 -0.055 1.00 0.00 C ATOM 1005 O LEU A 70 6.651 -2.189 -0.113 1.00 0.00 O ATOM 1006 CB LEU A 70 4.838 -4.217 -1.206 1.00 0.00 C ATOM 1007 CG LEU A 70 4.084 -5.123 -0.231 1.00 0.00 C ATOM 1008 CD1 LEU A 70 2.605 -4.770 -0.208 1.00 0.00 C ATOM 1009 CD2 LEU A 70 4.280 -6.586 -0.602 1.00 0.00 C ATOM 0 H LEU A 70 5.641 -1.700 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 70 3.492 -2.590 -0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 70 4.618 -4.546 -2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.907 -4.359 -1.050 1.00 0.00 H new ATOM 0 HG LEU A 70 4.489 -4.965 0.769 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.085 -5.425 0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.483 -3.734 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.185 -4.898 -1.206 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.737 -7.216 0.102 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.903 -6.759 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.341 -6.832 -0.565 1.00 0.00 H new ATOM 1021 N GLY A 71 4.809 -1.400 0.908 1.00 0.00 N ATOM 1022 CA GLY A 71 5.566 -0.748 1.961 1.00 0.00 C ATOM 1023 C GLY A 71 4.752 -0.550 3.224 1.00 0.00 C ATOM 1024 O GLY A 71 3.778 -1.266 3.462 1.00 0.00 O ATOM 0 H GLY A 71 3.797 -1.292 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.449 -1.344 2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.919 0.220 1.605 1.00 0.00 H new ATOM 1028 N LEU A 72 5.151 0.421 4.037 1.00 0.00 N ATOM 1029 CA LEU A 72 4.452 0.710 5.285 1.00 0.00 C ATOM 1030 C LEU A 72 3.670 2.016 5.181 1.00 0.00 C ATOM 1031 O LEU A 72 4.039 2.913 4.423 1.00 0.00 O ATOM 1032 CB LEU A 72 5.447 0.789 6.443 1.00 0.00 C ATOM 1033 CG LEU A 72 6.258 -0.478 6.720 1.00 0.00 C ATOM 1034 CD1 LEU A 72 7.304 -0.219 7.792 1.00 0.00 C ATOM 1035 CD2 LEU A 72 5.339 -1.619 7.132 1.00 0.00 C ATOM 0 H LEU A 72 5.955 1.022 3.855 1.00 0.00 H new ATOM 0 HA LEU A 72 3.747 -0.100 5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.142 1.605 6.243 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.900 1.051 7.349 1.00 0.00 H new ATOM 0 HG LEU A 72 6.772 -0.765 5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 72 7.871 -1.132 7.975 1.00 0.00 H new ATOM 0 HD12 LEU A 72 7.981 0.567 7.458 1.00 0.00 H new ATOM 0 HD13 LEU A 72 6.812 0.093 8.713 1.00 0.00 H new ATOM 0 HD21 LEU A 72 5.933 -2.513 7.325 1.00 0.00 H new ATOM 0 HD22 LEU A 72 4.797 -1.341 8.036 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.629 -1.822 6.330 1.00 0.00 H new ATOM 1047 N ILE A 73 2.591 2.115 5.950 1.00 0.00 N ATOM 1048 CA ILE A 73 1.759 3.312 5.946 1.00 0.00 C ATOM 1049 C ILE A 73 1.484 3.794 7.367 1.00 0.00 C ATOM 1050 O ILE A 73 1.084 3.027 8.243 1.00 0.00 O ATOM 1051 CB ILE A 73 0.418 3.064 5.232 1.00 0.00 C ATOM 1052 CG1 ILE A 73 0.656 2.702 3.764 1.00 0.00 C ATOM 1053 CG2 ILE A 73 -0.476 4.291 5.341 1.00 0.00 C ATOM 1054 CD1 ILE A 73 0.953 1.235 3.545 1.00 0.00 C ATOM 0 H ILE A 73 2.273 1.381 6.583 1.00 0.00 H new ATOM 0 HA ILE A 73 2.312 4.079 5.404 1.00 0.00 H new ATOM 0 HB ILE A 73 -0.085 2.227 5.717 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.224 2.977 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.488 3.294 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.420 4.100 4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.668 4.509 6.392 1.00 0.00 H new ATOM 0 HG23 ILE A 73 0.020 5.145 4.878 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.111 1.050 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.850 0.959 4.099 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.112 0.637 3.896 1.00 0.00 H new ATOM 1066 N PRO A 74 1.700 5.097 7.602 1.00 0.00 N ATOM 1067 CA PRO A 74 1.480 5.711 8.915 1.00 0.00 C ATOM 1068 C PRO A 74 0.000 5.791 9.276 1.00 0.00 C ATOM 1069 O PRO A 74 -0.709 6.694 8.829 1.00 0.00 O ATOM 1070 CB PRO A 74 2.067 7.115 8.752 1.00 0.00 C ATOM 1071 CG PRO A 74 1.984 7.394 7.291 1.00 0.00 C ATOM 1072 CD PRO A 74 2.177 6.070 6.605 1.00 0.00 C ATOM 0 HA PRO A 74 1.938 5.133 9.718 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.503 7.849 9.328 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.097 7.157 9.105 1.00 0.00 H new ATOM 0 HG2 PRO A 74 1.020 7.831 7.031 1.00 0.00 H new ATOM 0 HG3 PRO A 74 2.750 8.107 6.986 1.00 0.00 H new ATOM 0 HD2 PRO A 74 1.605 6.010 5.679 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.222 5.900 6.346 1.00 0.00 H new ATOM 1080 N CYS A 75 -0.458 4.844 10.086 1.00 0.00 N ATOM 1081 CA CYS A 75 -1.854 4.808 10.507 1.00 0.00 C ATOM 1082 C CYS A 75 -2.343 6.201 10.890 1.00 0.00 C ATOM 1083 O CYS A 75 -3.520 6.522 10.730 1.00 0.00 O ATOM 1084 CB CYS A 75 -2.027 3.851 11.688 1.00 0.00 C ATOM 1085 SG CYS A 75 -3.646 3.950 12.487 1.00 0.00 S ATOM 0 H CYS A 75 0.116 4.091 10.465 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.452 4.451 9.668 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.867 2.830 11.341 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.255 4.061 12.428 1.00 0.00 H new ATOM 0 HG CYS A 75 -4.329 4.924 11.963 1.00 0.00 H new ATOM 1091 N ASN A 76 -1.431 7.024 11.398 1.00 0.00 N ATOM 1092 CA ASN A 76 -1.770 8.382 11.806 1.00 0.00 C ATOM 1093 C ASN A 76 -2.313 9.185 10.628 1.00 0.00 C ATOM 1094 O ASN A 76 -3.358 9.826 10.730 1.00 0.00 O ATOM 1095 CB ASN A 76 -0.542 9.082 12.392 1.00 0.00 C ATOM 1096 CG ASN A 76 -0.642 10.593 12.306 1.00 0.00 C ATOM 1097 OD1 ASN A 76 -1.699 11.171 12.560 1.00 0.00 O ATOM 1098 ND2 ASN A 76 0.461 11.240 11.948 1.00 0.00 N ATOM 0 H ASN A 76 -0.452 6.774 11.537 1.00 0.00 H new ATOM 0 HA ASN A 76 -2.545 8.322 12.570 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -0.422 8.787 13.435 1.00 0.00 H new ATOM 0 HB3 ASN A 76 0.350 8.749 11.862 1.00 0.00 H new ATOM 0 HD21 ASN A 76 0.454 12.257 11.874 1.00 0.00 H new ATOM 0 HD22 ASN A 76 1.315 10.720 11.747 1.00 0.00 H new ATOM 1105 N MET A 77 -1.596 9.142 9.510 1.00 0.00 N ATOM 1106 CA MET A 77 -2.007 9.864 8.311 1.00 0.00 C ATOM 1107 C MET A 77 -3.250 9.231 7.695 1.00 0.00 C ATOM 1108 O MET A 77 -4.317 9.844 7.654 1.00 0.00 O ATOM 1109 CB MET A 77 -0.870 9.885 7.287 1.00 0.00 C ATOM 1110 CG MET A 77 0.423 10.475 7.826 1.00 0.00 C ATOM 1111 SD MET A 77 0.436 12.278 7.778 1.00 0.00 S ATOM 1112 CE MET A 77 0.886 12.567 6.069 1.00 0.00 C ATOM 0 H MET A 77 -0.728 8.615 9.409 1.00 0.00 H new ATOM 0 HA MET A 77 -2.246 10.888 8.598 1.00 0.00 H new ATOM 0 HB2 MET A 77 -0.681 8.867 6.946 1.00 0.00 H new ATOM 0 HB3 MET A 77 -1.187 10.459 6.416 1.00 0.00 H new ATOM 0 HG2 MET A 77 0.570 10.142 8.853 1.00 0.00 H new ATOM 0 HG3 MET A 77 1.262 10.094 7.244 1.00 0.00 H new ATOM 0 HE1 MET A 77 0.713 13.614 5.819 1.00 0.00 H new ATOM 0 HE2 MET A 77 1.940 12.329 5.925 1.00 0.00 H new ATOM 0 HE3 MET A 77 0.279 11.934 5.421 1.00 0.00 H new ATOM 1122 N VAL A 78 -3.106 7.999 7.215 1.00 0.00 N ATOM 1123 CA VAL A 78 -4.218 7.283 6.601 1.00 0.00 C ATOM 1124 C VAL A 78 -5.377 7.126 7.579 1.00 0.00 C ATOM 1125 O VAL A 78 -5.277 7.513 8.743 1.00 0.00 O ATOM 1126 CB VAL A 78 -3.784 5.890 6.108 1.00 0.00 C ATOM 1127 CG1 VAL A 78 -2.883 6.011 4.889 1.00 0.00 C ATOM 1128 CG2 VAL A 78 -3.086 5.125 7.223 1.00 0.00 C ATOM 0 H VAL A 78 -2.230 7.477 7.240 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.545 7.877 5.747 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.675 5.333 5.817 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.587 5.017 4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.421 6.517 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.994 6.586 5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.786 4.143 6.858 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.204 5.677 7.546 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.768 5.006 8.065 1.00 0.00 H new ATOM 1138 N SER A 79 -6.477 6.556 7.097 1.00 0.00 N ATOM 1139 CA SER A 79 -7.658 6.350 7.928 1.00 0.00 C ATOM 1140 C SER A 79 -8.554 5.266 7.338 1.00 0.00 C ATOM 1141 O SER A 79 -8.574 5.053 6.126 1.00 0.00 O ATOM 1142 CB SER A 79 -8.442 7.656 8.068 1.00 0.00 C ATOM 1143 OG SER A 79 -9.189 7.676 9.272 1.00 0.00 O ATOM 0 H SER A 79 -6.575 6.229 6.136 1.00 0.00 H new ATOM 0 HA SER A 79 -7.327 6.026 8.915 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.754 8.501 8.049 1.00 0.00 H new ATOM 0 HB3 SER A 79 -9.114 7.774 7.218 1.00 0.00 H new ATOM 0 HG SER A 79 -9.680 8.522 9.339 1.00 0.00 H new ATOM 1149 N GLU A 80 -9.296 4.584 8.206 1.00 0.00 N ATOM 1150 CA GLU A 80 -10.194 3.521 7.771 1.00 0.00 C ATOM 1151 C GLU A 80 -11.359 4.088 6.965 1.00 0.00 C ATOM 1152 O GLU A 80 -11.805 5.211 7.205 1.00 0.00 O ATOM 1153 CB GLU A 80 -10.725 2.746 8.979 1.00 0.00 C ATOM 1154 CG GLU A 80 -11.602 1.562 8.606 1.00 0.00 C ATOM 1155 CD GLU A 80 -10.806 0.286 8.409 1.00 0.00 C ATOM 1156 OE1 GLU A 80 -10.188 -0.185 9.386 1.00 0.00 O ATOM 1157 OE2 GLU A 80 -10.802 -0.241 7.277 1.00 0.00 O ATOM 0 H GLU A 80 -9.293 4.749 9.213 1.00 0.00 H new ATOM 0 HA GLU A 80 -9.629 2.842 7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.882 2.390 9.571 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -11.296 3.425 9.613 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -12.346 1.405 9.387 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -12.146 1.792 7.690 1.00 0.00 H new ATOM 1164 N ILE A 81 -11.846 3.305 6.008 1.00 0.00 N ATOM 1165 CA ILE A 81 -12.958 3.729 5.167 1.00 0.00 C ATOM 1166 C ILE A 81 -14.247 3.016 5.561 1.00 0.00 C ATOM 1167 O ILE A 81 -14.229 1.845 5.941 1.00 0.00 O ATOM 1168 CB ILE A 81 -12.671 3.462 3.678 1.00 0.00 C ATOM 1169 CG1 ILE A 81 -11.332 4.084 3.275 1.00 0.00 C ATOM 1170 CG2 ILE A 81 -13.797 4.011 2.815 1.00 0.00 C ATOM 1171 CD1 ILE A 81 -10.985 3.878 1.817 1.00 0.00 C ATOM 0 H ILE A 81 -11.488 2.374 5.796 1.00 0.00 H new ATOM 0 HA ILE A 81 -13.078 4.802 5.318 1.00 0.00 H new ATOM 0 HB ILE A 81 -12.612 2.385 3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -11.359 5.153 3.486 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -10.542 3.657 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -13.580 3.815 1.765 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -14.734 3.526 3.088 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -13.885 5.086 2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -10.024 4.345 1.602 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -10.926 2.811 1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -11.755 4.330 1.192 1.00 0.00 H new