USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 497 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 22 GLN : amide:sc= -2.99 X(o=-3.1,f=-2.7!) USER MOD Set 1.2: A 65 GLN : amide:sc= -0.15 X(o=-3.1,f=-2.7) USER MOD Set 2.1: A 29 TYR OH : rot -36:sc= 1.23 USER MOD Set 2.2: A 49 GLN :FLIP amide:sc= 0.871 F(o=-0.25,f=2.1) USER MOD Single : A 15 TYR OH : rot 130:sc= -0.478 USER MOD Single : A 16 GLN : amide:sc= -4! C(o=-4!,f=-8.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -67:sc= -1.62! USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.427 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -40:sc= -3.46 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -159:sc= -5.72! (180deg=-7.32!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 136:sc= -1.41 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -1.541 -9.897 -5.660 1.00 0.00 N ATOM 164 CA CYS A 11 -2.287 -10.222 -4.446 1.00 0.00 C ATOM 165 C CYS A 11 -1.359 -10.193 -3.236 1.00 0.00 C ATOM 166 O CYS A 11 -0.143 -10.058 -3.372 1.00 0.00 O ATOM 167 CB CYS A 11 -2.917 -11.619 -4.548 1.00 0.00 C ATOM 168 SG CYS A 11 -3.828 -11.783 -6.107 1.00 0.00 S ATOM 0 HA CYS A 11 -3.076 -9.478 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.140 -12.381 -4.491 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.589 -11.785 -3.706 1.00 0.00 H new ATOM 173 N CYS A 12 -1.945 -10.327 -2.048 1.00 0.00 N ATOM 174 CA CYS A 12 -1.157 -10.321 -0.817 1.00 0.00 C ATOM 175 C CYS A 12 -2.060 -10.521 0.397 1.00 0.00 C ATOM 176 O CYS A 12 -2.973 -9.734 0.648 1.00 0.00 O ATOM 177 CB CYS A 12 -0.397 -8.999 -0.665 1.00 0.00 C ATOM 178 SG CYS A 12 -1.553 -7.610 -0.770 1.00 0.00 S ATOM 0 H CYS A 12 -2.950 -10.440 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.441 -11.141 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.125 -8.977 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.361 -8.913 -1.444 1.00 0.00 H new ATOM 183 N LEU A 13 -1.790 -11.584 1.149 1.00 0.00 N ATOM 184 CA LEU A 13 -2.579 -11.882 2.340 1.00 0.00 C ATOM 185 C LEU A 13 -2.073 -11.066 3.524 1.00 0.00 C ATOM 186 O LEU A 13 -2.845 -10.653 4.391 1.00 0.00 O ATOM 187 CB LEU A 13 -2.491 -13.370 2.685 1.00 0.00 C ATOM 188 CG LEU A 13 -2.682 -14.322 1.502 1.00 0.00 C ATOM 189 CD1 LEU A 13 -2.210 -15.723 1.894 1.00 0.00 C ATOM 190 CD2 LEU A 13 -4.164 -14.372 1.123 1.00 0.00 C ATOM 0 H LEU A 13 -1.039 -12.247 0.958 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.617 -11.622 2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.518 -13.566 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.244 -13.597 3.440 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.100 -13.967 0.652 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.346 -16.402 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.155 -15.689 2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.792 -16.079 2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.301 -15.050 0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.745 -14.728 1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.502 -13.374 0.845 1.00 0.00 H new ATOM 202 N GLY A 14 -0.763 -10.835 3.549 1.00 0.00 N ATOM 203 CA GLY A 14 -0.154 -10.062 4.626 1.00 0.00 C ATOM 204 C GLY A 14 -0.241 -8.569 4.331 1.00 0.00 C ATOM 205 O GLY A 14 -0.582 -8.161 3.221 1.00 0.00 O ATOM 0 H GLY A 14 -0.108 -11.169 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.657 -10.282 5.568 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.889 -10.354 4.746 1.00 0.00 H new ATOM 209 N TYR A 15 0.069 -7.759 5.338 1.00 0.00 N ATOM 210 CA TYR A 15 0.021 -6.308 5.175 1.00 0.00 C ATOM 211 C TYR A 15 1.121 -5.642 5.994 1.00 0.00 C ATOM 212 O TYR A 15 1.795 -6.287 6.797 1.00 0.00 O ATOM 213 CB TYR A 15 -1.335 -5.766 5.628 1.00 0.00 C ATOM 214 CG TYR A 15 -2.414 -6.267 4.697 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.991 -7.526 4.906 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.836 -5.472 3.629 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.991 -7.988 4.040 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.835 -5.932 2.763 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.413 -7.191 2.969 1.00 0.00 C ATOM 220 OH TYR A 15 -5.397 -7.646 2.116 1.00 0.00 O ATOM 0 H TYR A 15 0.353 -8.076 6.265 1.00 0.00 H new ATOM 0 HA TYR A 15 0.169 -6.082 4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.544 -6.085 6.649 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.320 -4.676 5.632 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.666 -8.140 5.733 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.391 -4.501 3.471 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.436 -8.959 4.199 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.160 -5.317 1.937 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.083 -6.955 2.010 1.00 0.00 H new ATOM 230 N GLN A 16 1.294 -4.340 5.782 1.00 0.00 N ATOM 231 CA GLN A 16 2.318 -3.592 6.508 1.00 0.00 C ATOM 232 C GLN A 16 1.958 -3.498 7.984 1.00 0.00 C ATOM 233 O GLN A 16 0.991 -2.837 8.361 1.00 0.00 O ATOM 234 CB GLN A 16 2.461 -2.173 5.949 1.00 0.00 C ATOM 235 CG GLN A 16 3.885 -1.660 6.196 1.00 0.00 C ATOM 236 CD GLN A 16 4.883 -2.503 5.407 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.124 -2.251 4.227 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.488 -3.498 5.997 1.00 0.00 N ATOM 0 H GLN A 16 0.747 -3.786 5.123 1.00 0.00 H new ATOM 0 HA GLN A 16 3.261 -4.124 6.387 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.243 -2.169 4.881 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.738 -1.510 6.424 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.962 -0.615 5.897 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.118 -1.705 7.260 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.289 -3.708 6.975 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.160 -4.065 5.480 1.00 0.00 H new ATOM 247 N LYS A 17 2.750 -4.158 8.818 1.00 0.00 N ATOM 248 CA LYS A 17 2.506 -4.128 10.257 1.00 0.00 C ATOM 249 C LYS A 17 2.983 -2.807 10.875 1.00 0.00 C ATOM 250 O LYS A 17 2.730 -2.539 12.049 1.00 0.00 O ATOM 251 CB LYS A 17 3.218 -5.296 10.949 1.00 0.00 C ATOM 252 CG LYS A 17 4.731 -5.214 10.697 1.00 0.00 C ATOM 253 CD LYS A 17 5.282 -6.612 10.401 1.00 0.00 C ATOM 254 CE LYS A 17 5.061 -6.948 8.925 1.00 0.00 C ATOM 255 NZ LYS A 17 5.701 -8.256 8.612 1.00 0.00 N ATOM 0 H LYS A 17 3.556 -4.713 8.531 1.00 0.00 H new ATOM 0 HA LYS A 17 1.430 -4.218 10.407 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.018 -5.271 12.020 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.830 -6.243 10.574 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.934 -4.548 9.859 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.232 -4.792 11.568 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.345 -6.653 10.639 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.786 -7.350 11.031 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.994 -6.992 8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.483 -6.165 8.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.551 -8.485 7.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.721 -8.198 8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.278 -9.000 9.203 1.00 0.00 H new ATOM 269 N ARG A 18 3.672 -1.981 10.081 1.00 0.00 N ATOM 270 CA ARG A 18 4.164 -0.700 10.581 1.00 0.00 C ATOM 271 C ARG A 18 3.584 0.450 9.751 1.00 0.00 C ATOM 272 O ARG A 18 3.325 0.286 8.558 1.00 0.00 O ATOM 273 CB ARG A 18 5.692 -0.648 10.507 1.00 0.00 C ATOM 274 CG ARG A 18 6.287 -1.539 11.599 1.00 0.00 C ATOM 275 CD ARG A 18 6.301 -0.781 12.927 1.00 0.00 C ATOM 276 NE ARG A 18 7.543 -0.017 13.072 1.00 0.00 N ATOM 277 CZ ARG A 18 8.701 -0.597 13.420 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.774 -1.887 13.647 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.774 0.136 13.534 1.00 0.00 N ATOM 0 H ARG A 18 3.897 -2.175 9.105 1.00 0.00 H new ATOM 0 HA ARG A 18 3.849 -0.597 11.619 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.031 -0.982 9.526 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.038 0.378 10.632 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.701 -2.453 11.696 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.300 -1.837 11.328 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.446 -0.107 12.976 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.201 -1.484 13.754 1.00 0.00 H new ATOM 0 HE ARG A 18 7.526 0.989 12.903 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.940 -2.468 13.560 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.664 -2.309 13.911 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.727 1.140 13.359 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.660 -0.295 13.798 1.00 0.00 H new ATOM 293 N PRO A 19 3.368 1.627 10.361 1.00 0.00 N ATOM 294 CA PRO A 19 2.811 2.786 9.642 1.00 0.00 C ATOM 295 C PRO A 19 3.869 3.571 8.868 1.00 0.00 C ATOM 296 O PRO A 19 4.926 3.908 9.401 1.00 0.00 O ATOM 297 CB PRO A 19 2.235 3.625 10.774 1.00 0.00 C ATOM 298 CG PRO A 19 2.980 3.237 12.047 1.00 0.00 C ATOM 299 CD PRO A 19 3.657 1.887 11.792 1.00 0.00 C ATOM 0 HA PRO A 19 2.086 2.494 8.882 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.357 4.688 10.566 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.166 3.442 10.883 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.720 3.995 12.304 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.291 3.167 12.888 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.729 1.932 11.985 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.250 1.105 12.433 1.00 0.00 H new ATOM 307 N LEU A 20 3.566 3.858 7.605 1.00 0.00 N ATOM 308 CA LEU A 20 4.494 4.607 6.758 1.00 0.00 C ATOM 309 C LEU A 20 4.065 6.076 6.674 1.00 0.00 C ATOM 310 O LEU A 20 2.873 6.379 6.743 1.00 0.00 O ATOM 311 CB LEU A 20 4.541 4.021 5.338 1.00 0.00 C ATOM 312 CG LEU A 20 4.217 2.526 5.218 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.500 2.055 3.791 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.085 1.731 6.198 1.00 0.00 C ATOM 0 H LEU A 20 2.695 3.588 7.148 1.00 0.00 H new ATOM 0 HA LEU A 20 5.485 4.534 7.206 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.841 4.576 4.714 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.537 4.191 4.929 1.00 0.00 H new ATOM 0 HG LEU A 20 3.165 2.365 5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.270 0.993 3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.881 2.618 3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.552 2.218 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.853 0.670 6.111 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.138 1.893 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.883 2.064 7.216 1.00 0.00 H new ATOM 326 N PRO A 21 5.020 7.010 6.518 1.00 0.00 N ATOM 327 CA PRO A 21 4.693 8.444 6.424 1.00 0.00 C ATOM 328 C PRO A 21 4.278 8.853 5.014 1.00 0.00 C ATOM 329 O PRO A 21 4.860 8.410 4.025 1.00 0.00 O ATOM 330 CB PRO A 21 6.012 9.105 6.812 1.00 0.00 C ATOM 331 CG PRO A 21 7.119 8.096 6.519 1.00 0.00 C ATOM 332 CD PRO A 21 6.468 6.711 6.429 1.00 0.00 C ATOM 0 HA PRO A 21 3.848 8.726 7.053 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.166 10.022 6.244 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.010 9.380 7.867 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.626 8.343 5.586 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.873 8.115 7.306 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.719 6.208 5.495 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.795 6.059 7.239 1.00 0.00 H new ATOM 340 N GLN A 22 3.267 9.712 4.935 1.00 0.00 N ATOM 341 CA GLN A 22 2.779 10.187 3.642 1.00 0.00 C ATOM 342 C GLN A 22 3.794 11.126 2.974 1.00 0.00 C ATOM 343 O GLN A 22 3.640 11.488 1.807 1.00 0.00 O ATOM 344 CB GLN A 22 1.456 10.937 3.820 1.00 0.00 C ATOM 345 CG GLN A 22 0.783 11.131 2.458 1.00 0.00 C ATOM 346 CD GLN A 22 1.104 12.521 1.920 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.149 13.492 2.676 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.330 12.678 0.645 1.00 0.00 N ATOM 0 H GLN A 22 2.772 10.092 5.742 1.00 0.00 H new ATOM 0 HA GLN A 22 2.632 9.314 3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.797 10.379 4.485 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.636 11.905 4.288 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.130 10.371 1.758 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.296 11.008 2.554 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.293 11.874 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.544 13.604 0.275 1.00 0.00 H new ATOM 357 N VAL A 23 4.828 11.528 3.721 1.00 0.00 N ATOM 358 CA VAL A 23 5.848 12.432 3.193 1.00 0.00 C ATOM 359 C VAL A 23 6.447 11.905 1.885 1.00 0.00 C ATOM 360 O VAL A 23 6.636 12.654 0.927 1.00 0.00 O ATOM 361 CB VAL A 23 6.956 12.633 4.242 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.678 11.309 4.511 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.967 13.662 3.740 1.00 0.00 C ATOM 0 H VAL A 23 4.978 11.242 4.688 1.00 0.00 H new ATOM 0 HA VAL A 23 5.373 13.389 2.975 1.00 0.00 H new ATOM 0 HB VAL A 23 6.499 12.988 5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.459 11.465 5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.964 10.574 4.883 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.125 10.944 3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.748 13.799 4.488 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.413 13.310 2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.462 14.612 3.564 1.00 0.00 H new ATOM 373 N LEU A 24 6.736 10.615 1.861 1.00 0.00 N ATOM 374 CA LEU A 24 7.309 9.993 0.672 1.00 0.00 C ATOM 375 C LEU A 24 6.204 9.382 -0.190 1.00 0.00 C ATOM 376 O LEU A 24 6.322 9.288 -1.411 1.00 0.00 O ATOM 377 CB LEU A 24 8.339 8.912 1.077 1.00 0.00 C ATOM 378 CG LEU A 24 7.867 7.442 1.048 1.00 0.00 C ATOM 379 CD1 LEU A 24 9.043 6.524 1.371 1.00 0.00 C ATOM 380 CD2 LEU A 24 6.741 7.226 2.074 1.00 0.00 C ATOM 0 H LEU A 24 6.586 9.979 2.644 1.00 0.00 H new ATOM 0 HA LEU A 24 7.821 10.758 0.088 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.202 9.003 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.685 9.136 2.086 1.00 0.00 H new ATOM 0 HG LEU A 24 7.486 7.209 0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.711 5.486 1.351 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.830 6.667 0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.429 6.762 2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.416 6.186 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.108 7.463 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.900 7.876 1.833 1.00 0.00 H new ATOM 392 N LEU A 25 5.140 8.939 0.475 1.00 0.00 N ATOM 393 CA LEU A 25 4.024 8.302 -0.218 1.00 0.00 C ATOM 394 C LEU A 25 3.459 9.198 -1.315 1.00 0.00 C ATOM 395 O LEU A 25 3.491 10.425 -1.221 1.00 0.00 O ATOM 396 CB LEU A 25 2.908 7.948 0.767 1.00 0.00 C ATOM 397 CG LEU A 25 2.137 6.661 0.447 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.119 5.499 0.275 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.179 6.347 1.597 1.00 0.00 C ATOM 0 H LEU A 25 5.027 9.009 1.486 1.00 0.00 H new ATOM 0 HA LEU A 25 4.409 7.391 -0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.341 7.855 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.201 8.777 0.803 1.00 0.00 H new ATOM 0 HG LEU A 25 1.574 6.797 -0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.567 4.587 0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.806 5.721 -0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.684 5.361 1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.629 5.433 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.747 6.213 2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.477 7.171 1.721 1.00 0.00 H new ATOM 411 N SER A 26 2.945 8.557 -2.359 1.00 0.00 N ATOM 412 CA SER A 26 2.373 9.286 -3.489 1.00 0.00 C ATOM 413 C SER A 26 0.867 9.044 -3.590 1.00 0.00 C ATOM 414 O SER A 26 0.068 9.970 -3.463 1.00 0.00 O ATOM 415 CB SER A 26 3.034 8.849 -4.797 1.00 0.00 C ATOM 416 OG SER A 26 2.930 9.899 -5.748 1.00 0.00 O ATOM 0 H SER A 26 2.912 7.541 -2.448 1.00 0.00 H new ATOM 0 HA SER A 26 2.555 10.348 -3.322 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.081 8.602 -4.624 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.553 7.948 -5.178 1.00 0.00 H new ATOM 0 HG SER A 26 3.354 9.623 -6.587 1.00 0.00 H new ATOM 422 N SER A 27 0.490 7.790 -3.830 1.00 0.00 N ATOM 423 CA SER A 27 -0.924 7.441 -3.956 1.00 0.00 C ATOM 424 C SER A 27 -1.143 5.972 -3.597 1.00 0.00 C ATOM 425 O SER A 27 -0.258 5.313 -3.053 1.00 0.00 O ATOM 426 CB SER A 27 -1.405 7.686 -5.388 1.00 0.00 C ATOM 427 OG SER A 27 -0.851 6.696 -6.245 1.00 0.00 O ATOM 0 H SER A 27 1.134 7.007 -3.940 1.00 0.00 H new ATOM 0 HA SER A 27 -1.493 8.069 -3.270 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.494 7.651 -5.429 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.105 8.680 -5.720 1.00 0.00 H new ATOM 0 HG SER A 27 -1.158 6.849 -7.163 1.00 0.00 H new ATOM 433 N TRP A 28 -2.336 5.468 -3.908 1.00 0.00 N ATOM 434 CA TRP A 28 -2.668 4.074 -3.614 1.00 0.00 C ATOM 435 C TRP A 28 -3.668 3.538 -4.629 1.00 0.00 C ATOM 436 O TRP A 28 -4.619 4.224 -5.004 1.00 0.00 O ATOM 437 CB TRP A 28 -3.277 3.943 -2.214 1.00 0.00 C ATOM 438 CG TRP A 28 -4.401 4.922 -2.059 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.253 6.217 -1.695 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.831 4.712 -2.256 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.498 6.816 -1.656 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.503 5.930 -1.995 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.604 3.597 -2.632 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.890 6.037 -2.105 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -8.000 3.703 -2.742 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.641 4.921 -2.480 1.00 0.00 C ATOM 0 H TRP A 28 -3.082 5.997 -4.359 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.744 3.498 -3.665 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.642 2.928 -2.059 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.515 4.127 -1.457 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.315 6.703 -1.471 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.656 7.793 -1.407 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.120 2.654 -2.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.380 6.978 -1.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.583 2.841 -3.030 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.715 4.997 -2.568 1.00 0.00 H new ATOM 457 N TYR A 29 -3.453 2.298 -5.065 1.00 0.00 N ATOM 458 CA TYR A 29 -4.362 1.682 -6.031 1.00 0.00 C ATOM 459 C TYR A 29 -4.997 0.417 -5.433 1.00 0.00 C ATOM 460 O TYR A 29 -4.377 -0.264 -4.616 1.00 0.00 O ATOM 461 CB TYR A 29 -3.638 1.356 -7.351 1.00 0.00 C ATOM 462 CG TYR A 29 -2.631 0.236 -7.178 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.386 0.487 -6.586 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.941 -1.052 -7.634 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.455 -0.550 -6.452 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.008 -2.086 -7.500 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.765 -1.835 -6.910 1.00 0.00 C ATOM 468 OH TYR A 29 0.155 -2.855 -6.779 1.00 0.00 O ATOM 0 H TYR A 29 -2.673 1.709 -4.772 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.153 2.398 -6.256 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.370 1.073 -8.107 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.130 2.248 -7.717 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.145 1.479 -6.234 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.901 -1.247 -8.089 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.504 -0.358 -5.994 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.248 -3.078 -7.852 1.00 0.00 H new ATOM 0 HH TYR A 29 1.059 -2.500 -6.913 1.00 0.00 H new ATOM 478 N PRO A 30 -6.247 0.095 -5.815 1.00 0.00 N ATOM 479 CA PRO A 30 -6.944 -1.088 -5.274 1.00 0.00 C ATOM 480 C PRO A 30 -6.513 -2.397 -5.931 1.00 0.00 C ATOM 481 O PRO A 30 -6.072 -2.423 -7.080 1.00 0.00 O ATOM 482 CB PRO A 30 -8.403 -0.779 -5.586 1.00 0.00 C ATOM 483 CG PRO A 30 -8.413 0.198 -6.756 1.00 0.00 C ATOM 484 CD PRO A 30 -7.039 0.872 -6.800 1.00 0.00 C ATOM 0 HA PRO A 30 -6.730 -1.243 -4.217 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.944 -1.690 -5.840 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.899 -0.346 -4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.614 -0.325 -7.691 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.201 0.940 -6.630 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.600 0.825 -7.796 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.099 1.926 -6.527 1.00 0.00 H new ATOM 492 N THR A 31 -6.653 -3.483 -5.176 1.00 0.00 N ATOM 493 CA THR A 31 -6.284 -4.808 -5.671 1.00 0.00 C ATOM 494 C THR A 31 -7.452 -5.443 -6.418 1.00 0.00 C ATOM 495 O THR A 31 -8.504 -4.828 -6.596 1.00 0.00 O ATOM 496 CB THR A 31 -5.894 -5.716 -4.501 1.00 0.00 C ATOM 497 OG1 THR A 31 -6.602 -5.313 -3.340 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.391 -5.612 -4.242 1.00 0.00 C ATOM 0 H THR A 31 -7.017 -3.473 -4.223 1.00 0.00 H new ATOM 0 HA THR A 31 -5.438 -4.694 -6.349 1.00 0.00 H new ATOM 0 HB THR A 31 -6.145 -6.748 -4.746 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.294 -4.425 -3.061 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.120 -6.260 -3.409 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.846 -5.921 -5.134 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.134 -4.581 -3.998 1.00 0.00 H new ATOM 506 N SER A 32 -7.257 -6.688 -6.847 1.00 0.00 N ATOM 507 CA SER A 32 -8.300 -7.409 -7.569 1.00 0.00 C ATOM 508 C SER A 32 -9.236 -8.104 -6.584 1.00 0.00 C ATOM 509 O SER A 32 -9.099 -7.959 -5.369 1.00 0.00 O ATOM 510 CB SER A 32 -7.682 -8.455 -8.497 1.00 0.00 C ATOM 511 OG SER A 32 -7.454 -7.872 -9.774 1.00 0.00 O ATOM 0 H SER A 32 -6.394 -7.214 -6.708 1.00 0.00 H new ATOM 0 HA SER A 32 -8.864 -6.690 -8.163 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.744 -8.821 -8.079 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.346 -9.314 -8.590 1.00 0.00 H new ATOM 0 HG SER A 32 -7.056 -8.539 -10.372 1.00 0.00 H new ATOM 517 N GLN A 33 -10.189 -8.862 -7.119 1.00 0.00 N ATOM 518 CA GLN A 33 -11.145 -9.574 -6.275 1.00 0.00 C ATOM 519 C GLN A 33 -10.714 -11.027 -6.077 1.00 0.00 C ATOM 520 O GLN A 33 -11.008 -11.640 -5.052 1.00 0.00 O ATOM 521 CB GLN A 33 -12.540 -9.547 -6.904 1.00 0.00 C ATOM 522 CG GLN A 33 -13.560 -10.101 -5.908 1.00 0.00 C ATOM 523 CD GLN A 33 -14.946 -9.561 -6.246 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.274 -8.424 -5.910 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.787 -10.318 -6.896 1.00 0.00 N ATOM 0 H GLN A 33 -10.320 -8.999 -8.121 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.173 -9.072 -5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.805 -8.527 -7.183 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.550 -10.140 -7.818 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.564 -11.190 -5.943 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.285 -9.816 -4.893 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.515 -11.261 -7.174 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.717 -9.967 -7.126 1.00 0.00 H new ATOM 534 N LEU A 34 -10.013 -11.572 -7.071 1.00 0.00 N ATOM 535 CA LEU A 34 -9.549 -12.954 -6.991 1.00 0.00 C ATOM 536 C LEU A 34 -8.138 -13.010 -6.404 1.00 0.00 C ATOM 537 O LEU A 34 -7.193 -13.468 -7.049 1.00 0.00 O ATOM 538 CB LEU A 34 -9.548 -13.605 -8.381 1.00 0.00 C ATOM 539 CG LEU A 34 -10.893 -13.597 -9.124 1.00 0.00 C ATOM 540 CD1 LEU A 34 -12.006 -14.096 -8.199 1.00 0.00 C ATOM 541 CD2 LEU A 34 -11.214 -12.173 -9.583 1.00 0.00 C ATOM 0 H LEU A 34 -9.757 -11.084 -7.930 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.232 -13.502 -6.341 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.810 -13.095 -9.000 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.218 -14.639 -8.277 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.825 -14.256 -9.990 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.955 -14.087 -8.734 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.782 -15.112 -7.875 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.074 -13.445 -7.328 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -12.168 -12.167 -10.110 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.275 -11.516 -8.715 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.428 -11.820 -10.251 1.00 0.00 H new ATOM 553 N CYS A 35 -8.008 -12.538 -5.168 1.00 0.00 N ATOM 554 CA CYS A 35 -6.708 -12.538 -4.497 1.00 0.00 C ATOM 555 C CYS A 35 -6.796 -13.177 -3.109 1.00 0.00 C ATOM 556 O CYS A 35 -5.895 -13.006 -2.287 1.00 0.00 O ATOM 557 CB CYS A 35 -6.191 -11.109 -4.341 1.00 0.00 C ATOM 558 SG CYS A 35 -5.424 -10.565 -5.888 1.00 0.00 S ATOM 0 H CYS A 35 -8.775 -12.155 -4.615 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.025 -13.120 -5.116 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.012 -10.442 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.466 -11.061 -3.528 1.00 0.00 H new ATOM 563 N SER A 36 -7.882 -13.916 -2.849 1.00 0.00 N ATOM 564 CA SER A 36 -8.068 -14.573 -1.551 1.00 0.00 C ATOM 565 C SER A 36 -8.332 -13.542 -0.456 1.00 0.00 C ATOM 566 O SER A 36 -9.424 -13.482 0.110 1.00 0.00 O ATOM 567 CB SER A 36 -6.838 -15.404 -1.169 1.00 0.00 C ATOM 568 OG SER A 36 -6.165 -15.816 -2.350 1.00 0.00 O ATOM 0 H SER A 36 -8.639 -14.073 -3.515 1.00 0.00 H new ATOM 0 HA SER A 36 -8.929 -15.235 -1.644 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.168 -14.816 -0.541 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.139 -16.274 -0.586 1.00 0.00 H new ATOM 0 HG SER A 36 -5.377 -16.346 -2.109 1.00 0.00 H new ATOM 574 N LYS A 37 -7.320 -12.734 -0.167 1.00 0.00 N ATOM 575 CA LYS A 37 -7.442 -11.704 0.861 1.00 0.00 C ATOM 576 C LYS A 37 -6.702 -10.432 0.424 1.00 0.00 C ATOM 577 O LYS A 37 -5.637 -10.112 0.954 1.00 0.00 O ATOM 578 CB LYS A 37 -6.862 -12.203 2.188 1.00 0.00 C ATOM 579 CG LYS A 37 -7.139 -11.178 3.290 1.00 0.00 C ATOM 580 CD LYS A 37 -7.176 -11.883 4.647 1.00 0.00 C ATOM 581 CE LYS A 37 -5.747 -12.110 5.144 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.685 -13.385 5.912 1.00 0.00 N ATOM 0 H LYS A 37 -6.410 -12.770 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.499 -11.477 0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.305 -13.163 2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.788 -12.364 2.089 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.366 -10.409 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.088 -10.676 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.731 -11.281 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.697 -12.836 4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.059 -12.148 4.300 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.433 -11.278 5.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.714 -13.540 6.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.331 -13.332 6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.967 -14.175 5.297 1.00 0.00 H new ATOM 596 N PRO A 38 -7.248 -9.694 -0.556 1.00 0.00 N ATOM 597 CA PRO A 38 -6.610 -8.462 -1.052 1.00 0.00 C ATOM 598 C PRO A 38 -6.939 -7.233 -0.207 1.00 0.00 C ATOM 599 O PRO A 38 -7.529 -7.334 0.869 1.00 0.00 O ATOM 600 CB PRO A 38 -7.212 -8.325 -2.444 1.00 0.00 C ATOM 601 CG PRO A 38 -8.543 -9.074 -2.433 1.00 0.00 C ATOM 602 CD PRO A 38 -8.523 -10.029 -1.234 1.00 0.00 C ATOM 0 HA PRO A 38 -5.522 -8.523 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.363 -7.276 -2.697 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.542 -8.741 -3.196 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.376 -8.375 -2.353 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.679 -9.627 -3.362 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.380 -9.872 -0.580 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.550 -11.072 -1.549 1.00 0.00 H new ATOM 610 N GLY A 39 -6.549 -6.070 -0.722 1.00 0.00 N ATOM 611 CA GLY A 39 -6.796 -4.805 -0.033 1.00 0.00 C ATOM 612 C GLY A 39 -6.433 -3.641 -0.947 1.00 0.00 C ATOM 613 O GLY A 39 -7.133 -3.356 -1.919 1.00 0.00 O ATOM 0 H GLY A 39 -6.061 -5.977 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.844 -4.738 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.207 -4.758 0.883 1.00 0.00 H new ATOM 617 N VAL A 40 -5.322 -2.979 -0.636 1.00 0.00 N ATOM 618 CA VAL A 40 -4.864 -1.856 -1.453 1.00 0.00 C ATOM 619 C VAL A 40 -3.359 -1.671 -1.295 1.00 0.00 C ATOM 620 O VAL A 40 -2.824 -1.722 -0.189 1.00 0.00 O ATOM 621 CB VAL A 40 -5.562 -0.546 -1.060 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.184 0.550 -2.053 1.00 0.00 C ATOM 623 CG2 VAL A 40 -7.079 -0.734 -1.082 1.00 0.00 C ATOM 0 H VAL A 40 -4.728 -3.196 0.164 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.111 -2.089 -2.489 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.246 -0.264 -0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.679 1.480 -1.774 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.104 0.696 -2.040 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.498 0.258 -3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.566 0.200 -0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.395 -1.022 -2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.359 -1.515 -0.375 1.00 0.00 H new ATOM 633 N ILE A 41 -2.690 -1.443 -2.417 1.00 0.00 N ATOM 634 CA ILE A 41 -1.248 -1.235 -2.406 1.00 0.00 C ATOM 635 C ILE A 41 -0.952 0.263 -2.513 1.00 0.00 C ATOM 636 O ILE A 41 -1.582 0.984 -3.287 1.00 0.00 O ATOM 637 CB ILE A 41 -0.597 -2.010 -3.570 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.588 -3.502 -3.232 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.850 -1.552 -3.809 1.00 0.00 C ATOM 640 CD1 ILE A 41 -2.011 -4.055 -3.307 1.00 0.00 C ATOM 0 H ILE A 41 -3.119 -1.397 -3.341 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.828 -1.609 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.176 -1.818 -4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.058 -4.038 -3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.180 -3.656 -2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.279 -2.118 -4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.860 -0.490 -4.053 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.439 -1.723 -2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.001 -5.118 -3.066 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.645 -3.527 -2.594 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.403 -3.915 -4.314 1.00 0.00 H new ATOM 652 N PHE A 42 0.016 0.715 -1.725 1.00 0.00 N ATOM 653 CA PHE A 42 0.396 2.123 -1.732 1.00 0.00 C ATOM 654 C PHE A 42 1.629 2.334 -2.603 1.00 0.00 C ATOM 655 O PHE A 42 2.687 1.759 -2.351 1.00 0.00 O ATOM 656 CB PHE A 42 0.718 2.599 -0.314 1.00 0.00 C ATOM 657 CG PHE A 42 -0.542 3.069 0.369 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.377 2.146 1.010 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.873 4.428 0.363 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.543 2.585 1.648 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.040 4.866 0.999 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.875 3.944 1.642 1.00 0.00 C ATOM 0 H PHE A 42 0.548 0.133 -1.078 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.443 2.693 -2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.171 1.788 0.257 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.446 3.409 -0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.122 1.097 1.012 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.228 5.139 -0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.187 1.874 2.145 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.297 5.915 0.994 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.775 4.282 2.133 1.00 0.00 H new ATOM 672 N LEU A 43 1.486 3.172 -3.623 1.00 0.00 N ATOM 673 CA LEU A 43 2.603 3.459 -4.517 1.00 0.00 C ATOM 674 C LEU A 43 3.319 4.723 -4.063 1.00 0.00 C ATOM 675 O LEU A 43 2.880 5.835 -4.353 1.00 0.00 O ATOM 676 CB LEU A 43 2.111 3.660 -5.951 1.00 0.00 C ATOM 677 CG LEU A 43 1.247 2.526 -6.510 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.248 3.094 -7.520 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.145 1.501 -7.206 1.00 0.00 C ATOM 0 H LEU A 43 0.620 3.660 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 43 3.287 2.611 -4.487 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.539 4.587 -5.995 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.977 3.789 -6.600 1.00 0.00 H new ATOM 0 HG LEU A 43 0.706 2.046 -5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.367 2.286 -7.917 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.391 3.827 -7.027 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.789 3.574 -8.336 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.533 0.692 -7.605 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.684 1.984 -8.021 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.858 1.096 -6.489 1.00 0.00 H new ATOM 691 N THR A 44 4.425 4.549 -3.342 1.00 0.00 N ATOM 692 CA THR A 44 5.177 5.697 -2.859 1.00 0.00 C ATOM 693 C THR A 44 5.738 6.489 -4.036 1.00 0.00 C ATOM 694 O THR A 44 5.769 6.006 -5.167 1.00 0.00 O ATOM 695 CB THR A 44 6.329 5.241 -1.964 1.00 0.00 C ATOM 696 OG1 THR A 44 7.234 4.467 -2.734 1.00 0.00 O ATOM 697 CG2 THR A 44 5.787 4.395 -0.809 1.00 0.00 C ATOM 0 H THR A 44 4.812 3.641 -3.085 1.00 0.00 H new ATOM 0 HA THR A 44 4.503 6.330 -2.282 1.00 0.00 H new ATOM 0 HB THR A 44 6.841 6.113 -1.556 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.732 3.886 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.613 4.073 -0.175 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.088 4.988 -0.220 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.274 3.520 -1.208 1.00 0.00 H new ATOM 705 N LYS A 45 6.179 7.712 -3.757 1.00 0.00 N ATOM 706 CA LYS A 45 6.736 8.567 -4.804 1.00 0.00 C ATOM 707 C LYS A 45 7.944 7.899 -5.456 1.00 0.00 C ATOM 708 O LYS A 45 7.985 7.709 -6.672 1.00 0.00 O ATOM 709 CB LYS A 45 7.168 9.914 -4.221 1.00 0.00 C ATOM 710 CG LYS A 45 5.928 10.744 -3.881 1.00 0.00 C ATOM 711 CD LYS A 45 6.248 11.695 -2.724 1.00 0.00 C ATOM 712 CE LYS A 45 6.670 13.055 -3.281 1.00 0.00 C ATOM 713 NZ LYS A 45 7.572 13.732 -2.307 1.00 0.00 N ATOM 0 H LYS A 45 6.163 8.131 -2.827 1.00 0.00 H new ATOM 0 HA LYS A 45 5.961 8.726 -5.554 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.771 9.759 -3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.792 10.449 -4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.608 11.312 -4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.102 10.087 -3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.375 11.809 -2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.045 11.279 -2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.179 12.927 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.791 13.672 -3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.859 14.657 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.071 13.867 -1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.416 13.145 -2.149 1.00 0.00 H new ATOM 727 N ARG A 46 8.926 7.549 -4.632 1.00 0.00 N ATOM 728 CA ARG A 46 10.138 6.907 -5.133 1.00 0.00 C ATOM 729 C ARG A 46 10.485 5.640 -4.339 1.00 0.00 C ATOM 730 O ARG A 46 11.496 4.991 -4.611 1.00 0.00 O ATOM 731 CB ARG A 46 11.314 7.872 -5.032 1.00 0.00 C ATOM 732 CG ARG A 46 12.392 7.471 -6.039 1.00 0.00 C ATOM 733 CD ARG A 46 13.719 8.130 -5.655 1.00 0.00 C ATOM 734 NE ARG A 46 14.849 7.321 -6.119 1.00 0.00 N ATOM 735 CZ ARG A 46 16.088 7.481 -5.631 1.00 0.00 C ATOM 736 NH1 ARG A 46 16.345 8.378 -4.707 1.00 0.00 N ATOM 737 NH2 ARG A 46 17.056 6.731 -6.081 1.00 0.00 N ATOM 0 H ARG A 46 8.908 7.697 -3.623 1.00 0.00 H new ATOM 0 HA ARG A 46 9.951 6.630 -6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.980 8.891 -5.228 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.723 7.859 -4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.504 6.387 -6.056 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.099 7.777 -7.043 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.776 9.127 -6.091 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.771 8.251 -4.573 1.00 0.00 H new ATOM 0 HE ARG A 46 14.688 6.614 -6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.595 8.969 -4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 46 17.294 8.484 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.867 6.030 -6.798 1.00 0.00 H new ATOM 0 HH22 ARG A 46 18.002 6.845 -5.716 1.00 0.00 H new ATOM 751 N GLY A 47 9.660 5.295 -3.351 1.00 0.00 N ATOM 752 CA GLY A 47 9.923 4.114 -2.538 1.00 0.00 C ATOM 753 C GLY A 47 9.525 2.837 -3.269 1.00 0.00 C ATOM 754 O GLY A 47 10.157 2.440 -4.247 1.00 0.00 O ATOM 0 H GLY A 47 8.816 5.810 -3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.982 4.074 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.372 4.185 -1.600 1.00 0.00 H new ATOM 758 N ARG A 48 8.472 2.190 -2.771 1.00 0.00 N ATOM 759 CA ARG A 48 7.995 0.942 -3.373 1.00 0.00 C ATOM 760 C ARG A 48 6.495 0.772 -3.125 1.00 0.00 C ATOM 761 O ARG A 48 5.804 1.715 -2.740 1.00 0.00 O ATOM 762 CB ARG A 48 8.747 -0.266 -2.784 1.00 0.00 C ATOM 763 CG ARG A 48 10.253 -0.012 -2.813 1.00 0.00 C ATOM 764 CD ARG A 48 10.993 -1.260 -2.330 1.00 0.00 C ATOM 765 NE ARG A 48 12.358 -0.925 -1.915 1.00 0.00 N ATOM 766 CZ ARG A 48 13.327 -0.661 -2.803 1.00 0.00 C ATOM 767 NH1 ARG A 48 13.096 -0.692 -4.093 1.00 0.00 N ATOM 768 NH2 ARG A 48 14.524 -0.369 -2.374 1.00 0.00 N ATOM 0 H ARG A 48 7.937 2.503 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 48 8.182 0.991 -4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 48 8.420 -0.443 -1.759 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.511 -1.164 -3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.570 0.242 -3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.501 0.839 -2.178 1.00 0.00 H new ATOM 0 HD2 ARG A 48 10.454 -1.708 -1.496 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.022 -2.003 -3.127 1.00 0.00 H new ATOM 0 HE ARG A 48 12.578 -0.892 -0.919 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.164 -0.920 -4.439 1.00 0.00 H new ATOM 0 HH12 ARG A 48 13.848 -0.488 -4.751 1.00 0.00 H new ATOM 0 HH21 ARG A 48 14.715 -0.343 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 48 15.269 -0.166 -3.040 1.00 0.00 H new ATOM 782 N GLN A 49 6.003 -0.449 -3.339 1.00 0.00 N ATOM 783 CA GLN A 49 4.592 -0.748 -3.127 1.00 0.00 C ATOM 784 C GLN A 49 4.398 -1.425 -1.771 1.00 0.00 C ATOM 785 O GLN A 49 5.245 -2.201 -1.327 1.00 0.00 O ATOM 786 CB GLN A 49 4.076 -1.676 -4.227 1.00 0.00 C ATOM 787 CG GLN A 49 3.613 -0.844 -5.425 1.00 0.00 C ATOM 788 CD GLN A 49 3.687 -1.690 -6.691 1.00 0.00 C ATOM 789 OE1 GLN A 49 2.623 -1.825 -7.434 1.00 0.00 O flip ATOM 790 NE2 GLN A 49 4.738 -2.244 -7.015 1.00 0.00 N flip ATOM 0 H GLN A 49 6.560 -1.242 -3.658 1.00 0.00 H new ATOM 0 HA GLN A 49 4.034 0.188 -3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.862 -2.366 -4.533 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.251 -2.280 -3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.592 -0.496 -5.267 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.239 0.042 -5.530 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.570 -2.139 -6.434 1.00 0.00 H new ATOM 0 HE22 GLN A 49 4.776 -2.808 -7.864 1.00 0.00 H new ATOM 799 N VAL A 50 3.280 -1.121 -1.114 1.00 0.00 N ATOM 800 CA VAL A 50 2.998 -1.708 0.195 1.00 0.00 C ATOM 801 C VAL A 50 1.527 -2.105 0.305 1.00 0.00 C ATOM 802 O VAL A 50 0.632 -1.273 0.159 1.00 0.00 O ATOM 803 CB VAL A 50 3.335 -0.708 1.313 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.056 -1.331 2.686 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.814 -0.334 1.231 1.00 0.00 C ATOM 0 H VAL A 50 2.564 -0.482 -1.460 1.00 0.00 H new ATOM 0 HA VAL A 50 3.617 -2.598 0.303 1.00 0.00 H new ATOM 0 HB VAL A 50 2.715 0.180 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.299 -0.612 3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.002 -1.601 2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.668 -2.224 2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.054 0.375 2.023 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.423 -1.230 1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.021 0.120 0.262 1.00 0.00 H new ATOM 815 N CYS A 51 1.293 -3.384 0.589 1.00 0.00 N ATOM 816 CA CYS A 51 -0.070 -3.882 0.746 1.00 0.00 C ATOM 817 C CYS A 51 -0.634 -3.401 2.078 1.00 0.00 C ATOM 818 O CYS A 51 -0.136 -3.764 3.144 1.00 0.00 O ATOM 819 CB CYS A 51 -0.092 -5.413 0.719 1.00 0.00 C ATOM 820 SG CYS A 51 -0.362 -5.991 -0.976 1.00 0.00 S ATOM 0 H CYS A 51 2.021 -4.087 0.714 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.675 -3.504 -0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.850 -5.806 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.882 -5.786 1.371 1.00 0.00 H new ATOM 825 N ALA A 52 -1.670 -2.573 2.010 1.00 0.00 N ATOM 826 CA ALA A 52 -2.278 -2.042 3.225 1.00 0.00 C ATOM 827 C ALA A 52 -3.795 -2.162 3.171 1.00 0.00 C ATOM 828 O ALA A 52 -4.418 -1.934 2.133 1.00 0.00 O ATOM 829 CB ALA A 52 -1.905 -0.571 3.409 1.00 0.00 C ATOM 0 H ALA A 52 -2.102 -2.258 1.141 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.901 -2.625 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.367 -0.190 4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.822 -0.477 3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.260 0.004 2.554 1.00 0.00 H new ATOM 835 N ASP A 53 -4.382 -2.514 4.310 1.00 0.00 N ATOM 836 CA ASP A 53 -5.831 -2.650 4.403 1.00 0.00 C ATOM 837 C ASP A 53 -6.422 -1.388 5.019 1.00 0.00 C ATOM 838 O ASP A 53 -5.694 -0.494 5.450 1.00 0.00 O ATOM 839 CB ASP A 53 -6.208 -3.854 5.272 1.00 0.00 C ATOM 840 CG ASP A 53 -6.373 -5.094 4.398 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.785 -4.946 3.258 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.088 -6.175 4.884 1.00 0.00 O ATOM 0 H ASP A 53 -3.880 -2.709 5.176 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.229 -2.800 3.399 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.437 -4.027 6.023 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.135 -3.650 5.808 1.00 0.00 H new ATOM 847 N LYS A 54 -7.747 -1.321 5.062 1.00 0.00 N ATOM 848 CA LYS A 54 -8.412 -0.157 5.638 1.00 0.00 C ATOM 849 C LYS A 54 -8.870 -0.447 7.064 1.00 0.00 C ATOM 850 O LYS A 54 -9.853 0.117 7.544 1.00 0.00 O ATOM 851 CB LYS A 54 -9.621 0.241 4.792 1.00 0.00 C ATOM 852 CG LYS A 54 -10.578 -0.949 4.661 1.00 0.00 C ATOM 853 CD LYS A 54 -10.328 -1.666 3.333 1.00 0.00 C ATOM 854 CE LYS A 54 -10.571 -3.167 3.508 1.00 0.00 C ATOM 855 NZ LYS A 54 -11.068 -3.744 2.228 1.00 0.00 N ATOM 0 H LYS A 54 -8.374 -2.045 4.712 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.695 0.664 5.653 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.136 1.085 5.252 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.294 0.567 3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.431 -1.639 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.611 -0.605 4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.988 -1.268 2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.306 -1.489 2.999 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.648 -3.663 3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.298 -3.338 4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.233 -4.764 2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.959 -3.278 1.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.360 -3.593 1.481 1.00 0.00 H new ATOM 869 N SER A 55 -8.141 -1.333 7.734 1.00 0.00 N ATOM 870 CA SER A 55 -8.471 -1.694 9.109 1.00 0.00 C ATOM 871 C SER A 55 -7.592 -0.912 10.080 1.00 0.00 C ATOM 872 O SER A 55 -8.022 -0.543 11.172 1.00 0.00 O ATOM 873 CB SER A 55 -8.265 -3.193 9.335 1.00 0.00 C ATOM 874 OG SER A 55 -9.321 -3.695 10.144 1.00 0.00 O ATOM 0 H SER A 55 -7.325 -1.811 7.352 1.00 0.00 H new ATOM 0 HA SER A 55 -9.518 -1.448 9.285 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.243 -3.717 8.379 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.305 -3.371 9.819 1.00 0.00 H new ATOM 0 HG SER A 55 -9.193 -4.656 10.290 1.00 0.00 H new ATOM 880 N LYS A 56 -6.355 -0.659 9.662 1.00 0.00 N ATOM 881 CA LYS A 56 -5.416 0.086 10.494 1.00 0.00 C ATOM 882 C LYS A 56 -5.878 1.532 10.640 1.00 0.00 C ATOM 883 O LYS A 56 -6.975 1.892 10.213 1.00 0.00 O ATOM 884 CB LYS A 56 -4.016 0.067 9.872 1.00 0.00 C ATOM 885 CG LYS A 56 -3.574 -1.381 9.650 1.00 0.00 C ATOM 886 CD LYS A 56 -2.766 -1.859 10.858 1.00 0.00 C ATOM 887 CE LYS A 56 -3.719 -2.313 11.965 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.116 -3.459 12.701 1.00 0.00 N ATOM 0 H LYS A 56 -5.982 -0.956 8.760 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.380 -0.388 11.475 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.020 0.606 8.925 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.309 0.578 10.526 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.445 -2.020 9.506 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.972 -1.454 8.744 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.111 -2.681 10.568 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.126 -1.055 11.222 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.915 -1.489 12.651 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.678 -2.606 11.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.764 -3.768 13.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.951 -4.246 12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.212 -3.164 13.122 1.00 0.00 H new ATOM 902 N ASP A 57 -5.034 2.357 11.250 1.00 0.00 N ATOM 903 CA ASP A 57 -5.372 3.764 11.447 1.00 0.00 C ATOM 904 C ASP A 57 -4.517 4.659 10.553 1.00 0.00 C ATOM 905 O ASP A 57 -4.938 5.749 10.165 1.00 0.00 O ATOM 906 CB ASP A 57 -5.157 4.166 12.907 1.00 0.00 C ATOM 907 CG ASP A 57 -5.997 5.399 13.224 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.200 5.337 13.034 1.00 0.00 O ATOM 909 OD2 ASP A 57 -5.424 6.388 13.652 1.00 0.00 O ATOM 0 H ASP A 57 -4.121 2.082 11.613 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.422 3.893 11.183 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.435 3.344 13.566 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.102 4.375 13.086 1.00 0.00 H new ATOM 914 N TRP A 58 -3.312 4.193 10.231 1.00 0.00 N ATOM 915 CA TRP A 58 -2.418 4.976 9.382 1.00 0.00 C ATOM 916 C TRP A 58 -2.783 4.817 7.908 1.00 0.00 C ATOM 917 O TRP A 58 -2.488 5.688 7.089 1.00 0.00 O ATOM 918 CB TRP A 58 -0.950 4.583 9.600 1.00 0.00 C ATOM 919 CG TRP A 58 -0.735 3.119 9.352 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.869 2.145 10.281 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.315 2.456 8.124 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.562 0.927 9.701 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.215 1.066 8.370 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.016 2.922 6.833 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.170 0.170 7.367 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.371 2.026 5.823 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.464 0.654 6.090 1.00 0.00 C ATOM 0 H TRP A 58 -2.938 3.295 10.538 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.541 6.022 9.664 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.313 5.164 8.934 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.653 4.829 10.620 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.167 2.294 11.308 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.588 0.035 10.195 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.084 3.978 6.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.239 -0.887 7.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.598 2.397 4.835 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.763 -0.029 5.309 1.00 0.00 H new ATOM 938 N VAL A 59 -3.442 3.709 7.573 1.00 0.00 N ATOM 939 CA VAL A 59 -3.850 3.474 6.191 1.00 0.00 C ATOM 940 C VAL A 59 -5.072 4.324 5.858 1.00 0.00 C ATOM 941 O VAL A 59 -5.248 4.766 4.723 1.00 0.00 O ATOM 942 CB VAL A 59 -4.189 1.998 5.971 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.448 1.748 4.483 1.00 0.00 C ATOM 944 CG2 VAL A 59 -3.014 1.136 6.432 1.00 0.00 C ATOM 0 H VAL A 59 -3.701 2.971 8.228 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.021 3.749 5.539 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.081 1.740 6.543 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.689 0.697 4.327 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.283 2.365 4.150 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.557 2.004 3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.252 0.084 6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.125 1.396 5.857 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.826 1.313 7.491 1.00 0.00 H new ATOM 954 N LYS A 60 -5.915 4.547 6.863 1.00 0.00 N ATOM 955 CA LYS A 60 -7.121 5.346 6.673 1.00 0.00 C ATOM 956 C LYS A 60 -6.764 6.806 6.415 1.00 0.00 C ATOM 957 O LYS A 60 -7.333 7.453 5.536 1.00 0.00 O ATOM 958 CB LYS A 60 -8.015 5.260 7.911 1.00 0.00 C ATOM 959 CG LYS A 60 -9.440 5.677 7.542 1.00 0.00 C ATOM 960 CD LYS A 60 -10.429 5.022 8.509 1.00 0.00 C ATOM 961 CE LYS A 60 -11.840 5.097 7.924 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.743 4.185 8.684 1.00 0.00 N ATOM 0 H LYS A 60 -5.787 4.189 7.809 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.655 4.950 5.809 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.013 4.243 8.304 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.628 5.907 8.698 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.536 6.762 7.586 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.664 5.379 6.518 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.150 3.983 8.682 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.397 5.526 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.212 6.120 7.975 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.824 4.816 6.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.703 4.236 8.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.390 3.209 8.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.767 4.473 9.683 1.00 0.00 H new ATOM 976 N LYS A 61 -5.816 7.319 7.195 1.00 0.00 N ATOM 977 CA LYS A 61 -5.391 8.709 7.045 1.00 0.00 C ATOM 978 C LYS A 61 -4.801 8.940 5.658 1.00 0.00 C ATOM 979 O LYS A 61 -5.080 9.947 5.009 1.00 0.00 O ATOM 980 CB LYS A 61 -4.343 9.068 8.100 1.00 0.00 C ATOM 981 CG LYS A 61 -4.479 10.546 8.472 1.00 0.00 C ATOM 982 CD LYS A 61 -3.437 10.902 9.535 1.00 0.00 C ATOM 983 CE LYS A 61 -2.106 11.229 8.856 1.00 0.00 C ATOM 984 NZ LYS A 61 -1.348 12.203 9.690 1.00 0.00 N ATOM 0 H LYS A 61 -5.332 6.801 7.929 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.268 9.343 7.177 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.475 8.446 8.985 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.342 8.869 7.716 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.340 11.169 7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.482 10.746 8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.777 11.755 10.122 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.309 10.070 10.227 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -1.522 10.319 8.720 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.284 11.645 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -0.443 12.425 9.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.905 13.075 9.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -1.166 11.790 10.627 1.00 0.00 H new ATOM 998 N LEU A 62 -3.984 7.991 5.208 1.00 0.00 N ATOM 999 CA LEU A 62 -3.364 8.100 3.890 1.00 0.00 C ATOM 1000 C LEU A 62 -4.431 8.131 2.807 1.00 0.00 C ATOM 1001 O LEU A 62 -4.377 8.938 1.879 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.441 6.914 3.629 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.263 6.781 4.590 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.806 5.323 4.618 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.112 7.669 4.113 1.00 0.00 C ATOM 0 H LEU A 62 -3.738 7.149 5.728 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.785 9.024 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.031 5.999 3.675 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.053 6.993 2.613 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.566 7.091 5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.036 5.219 5.302 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.628 4.691 4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.500 5.018 3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.729 7.574 4.799 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.197 7.359 3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.441 8.708 4.084 1.00 0.00 H new ATOM 1017 N MET A 63 -5.408 7.237 2.941 1.00 0.00 N ATOM 1018 CA MET A 63 -6.506 7.151 1.973 1.00 0.00 C ATOM 1019 C MET A 63 -7.163 8.516 1.777 1.00 0.00 C ATOM 1020 O MET A 63 -7.582 8.870 0.675 1.00 0.00 O ATOM 1021 CB MET A 63 -7.565 6.158 2.453 1.00 0.00 C ATOM 1022 CG MET A 63 -7.109 4.731 2.136 1.00 0.00 C ATOM 1023 SD MET A 63 -8.546 3.701 1.746 1.00 0.00 S ATOM 1024 CE MET A 63 -7.910 3.007 0.201 1.00 0.00 C ATOM 0 H MET A 63 -5.465 6.564 3.705 1.00 0.00 H new ATOM 0 HA MET A 63 -6.087 6.812 1.026 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.724 6.270 3.525 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.518 6.363 1.966 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.417 4.739 1.294 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.571 4.314 2.987 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.741 2.643 -0.403 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.371 3.778 -0.350 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.234 2.181 0.424 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.239 9.280 2.862 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.836 10.610 2.807 1.00 0.00 C ATOM 1036 C GLN A 64 -6.799 11.637 2.356 1.00 0.00 C ATOM 1037 O GLN A 64 -7.128 12.628 1.707 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.376 11.014 4.180 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.628 10.195 4.498 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.167 10.600 5.866 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.794 10.017 6.884 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.031 11.573 5.951 1.00 0.00 N ATOM 0 H GLN A 64 -6.898 9.004 3.783 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.658 10.582 2.091 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -7.617 10.848 4.944 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.612 12.078 4.191 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.387 10.359 3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.391 9.131 4.489 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.340 12.056 5.107 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.398 11.851 6.861 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.541 11.386 2.714 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.457 12.293 2.346 1.00 0.00 C ATOM 1053 C GLN A 65 -4.165 12.209 0.851 1.00 0.00 C ATOM 1054 O GLN A 65 -3.877 13.215 0.204 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.187 11.944 3.123 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.188 12.679 4.469 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.281 13.903 4.388 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.754 15.024 4.208 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -0.991 13.752 4.512 1.00 0.00 N ATOM 0 H GLN A 65 -5.250 10.571 3.253 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.771 13.307 2.593 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.132 10.868 3.285 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.306 12.224 2.545 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.202 12.983 4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.844 12.011 5.259 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -0.598 12.823 4.661 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.375 14.563 4.460 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.249 10.998 0.309 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.995 10.794 -1.113 1.00 0.00 C ATOM 1070 C LEU A 66 -5.295 10.442 -1.833 1.00 0.00 C ATOM 1071 O LEU A 66 -6.176 9.810 -1.249 1.00 0.00 O ATOM 1072 CB LEU A 66 -2.987 9.668 -1.325 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.555 9.983 -0.879 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.117 11.351 -1.412 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.488 9.984 0.650 1.00 0.00 C ATOM 0 H LEU A 66 -4.488 10.152 0.826 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.587 11.719 -1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.333 8.786 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.972 9.409 -2.384 1.00 0.00 H new ATOM 0 HG LEU A 66 -0.885 9.221 -1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.098 11.559 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.156 11.347 -2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.785 12.122 -1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.470 10.208 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.167 10.741 1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.779 9.004 1.028 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.443 10.833 -3.108 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.665 10.521 -3.863 1.00 0.00 C ATOM 1089 C PRO A 67 -6.683 9.061 -4.325 1.00 0.00 C ATOM 1090 O PRO A 67 -7.273 8.206 -3.665 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.594 11.502 -5.030 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.128 11.878 -5.204 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.424 11.590 -3.873 1.00 0.00 C ATOM 0 HA PRO A 67 -7.580 10.625 -3.279 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.987 11.049 -5.940 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.198 12.387 -4.828 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.676 11.301 -6.011 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.030 12.930 -5.471 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.514 11.008 -4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.137 12.509 -3.362 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.017 8.773 -5.448 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.953 7.405 -5.964 1.00 0.00 C ATOM 1103 C VAL A 68 -5.187 7.391 -7.295 1.00 0.00 C ATOM 1104 O VAL A 68 -4.981 8.432 -7.918 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.390 6.798 -6.098 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.867 6.689 -7.559 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.407 5.405 -5.463 1.00 0.00 C ATOM 0 H VAL A 68 -5.520 9.463 -6.011 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.410 6.774 -5.260 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.073 7.476 -5.586 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.869 6.261 -7.584 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.885 7.681 -8.011 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.185 6.048 -8.118 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.405 4.976 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.689 4.763 -5.974 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.139 5.482 -4.409 1.00 0.00 H new ATOM 1117 N THR A 69 -4.775 6.200 -7.718 1.00 0.00 N ATOM 1118 CA THR A 69 -4.039 6.062 -8.972 1.00 0.00 C ATOM 1119 C THR A 69 -4.897 6.525 -10.147 1.00 0.00 C ATOM 1120 O THR A 69 -6.117 6.355 -10.149 1.00 0.00 O ATOM 1121 CB THR A 69 -3.629 4.603 -9.198 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.554 3.748 -8.541 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.227 4.372 -8.634 1.00 0.00 C ATOM 0 H THR A 69 -4.935 5.325 -7.218 1.00 0.00 H new ATOM 0 HA THR A 69 -3.145 6.683 -8.907 1.00 0.00 H new ATOM 0 HB THR A 69 -3.627 4.386 -10.266 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.788 3.003 -9.133 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.936 3.334 -8.795 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.519 5.030 -9.138 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.225 4.588 -7.566 1.00 0.00 H new