USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 482 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 40 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.175) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.652 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -177:sc= -3.56 (180deg=-3.6) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS :FLIP no HE2:sc= -6.47! C(o=-10!,f=-6.5!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 15:sc= 0.00463 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN :FLIP amide:sc= -3.46! C(o=-4!,f=-3.5!) USER MOD Single : A 42 MET CE :methyl -120:sc= -1.43 (180deg=-4.38!) USER MOD Single : A 44 SER OG : rot 112:sc= 1.1 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -150:sc= -0.105 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.431 F(o=-1.6,f=-0.43) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.917 X(o=-0.92,f=-0.72) USER MOD Single : A 60 ASN : amide:sc= -0.0378 X(o=-0.038,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 177 N LEU A 14 -10.158 -5.993 3.083 1.00 0.00 N ATOM 178 CA LEU A 14 -9.107 -6.394 4.012 1.00 0.00 C ATOM 179 C LEU A 14 -9.088 -5.486 5.237 1.00 0.00 C ATOM 180 O LEU A 14 -9.462 -4.315 5.178 1.00 0.00 O ATOM 181 CB LEU A 14 -7.745 -6.363 3.318 1.00 0.00 C ATOM 182 CG LEU A 14 -7.701 -6.932 1.899 1.00 0.00 C ATOM 183 CD1 LEU A 14 -6.510 -6.373 1.136 1.00 0.00 C ATOM 184 CD2 LEU A 14 -7.647 -8.453 1.937 1.00 0.00 C ATOM 0 HA LEU A 14 -9.316 -7.412 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.400 -5.329 3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.034 -6.916 3.932 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.611 -6.633 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.495 -6.789 0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.591 -5.288 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.588 -6.641 1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.616 -8.842 0.919 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.754 -8.772 2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.532 -8.836 2.445 1.00 0.00 H new ATOM 196 N PRO A 15 -8.639 -6.036 6.375 1.00 0.00 N ATOM 197 CA PRO A 15 -8.556 -5.292 7.635 1.00 0.00 C ATOM 198 C PRO A 15 -7.469 -4.224 7.608 1.00 0.00 C ATOM 199 O PRO A 15 -6.345 -4.479 7.176 1.00 0.00 O ATOM 200 CB PRO A 15 -8.217 -6.374 8.664 1.00 0.00 C ATOM 201 CG PRO A 15 -7.538 -7.443 7.880 1.00 0.00 C ATOM 202 CD PRO A 15 -8.176 -7.427 6.518 1.00 0.00 C ATOM 0 HA PRO A 15 -9.478 -4.753 7.851 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.567 -5.985 9.448 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.115 -6.751 9.152 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.466 -7.255 7.811 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.661 -8.415 8.357 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.464 -7.696 5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.003 -8.134 6.453 1.00 0.00 H new ATOM 210 N ALA A 16 -7.811 -3.026 8.072 1.00 0.00 N ATOM 211 CA ALA A 16 -6.863 -1.919 8.103 1.00 0.00 C ATOM 212 C ALA A 16 -5.452 -2.414 8.404 1.00 0.00 C ATOM 213 O ALA A 16 -4.552 -2.293 7.573 1.00 0.00 O ATOM 214 CB ALA A 16 -7.293 -0.884 9.132 1.00 0.00 C ATOM 0 H ALA A 16 -8.738 -2.798 8.432 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.854 -1.453 7.118 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.576 -0.063 9.144 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -8.279 -0.500 8.872 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.332 -1.346 10.118 1.00 0.00 H new ATOM 220 N GLU A 17 -5.267 -2.969 9.597 1.00 0.00 N ATOM 221 CA GLU A 17 -3.964 -3.480 10.008 1.00 0.00 C ATOM 222 C GLU A 17 -3.238 -4.126 8.831 1.00 0.00 C ATOM 223 O GLU A 17 -2.094 -3.785 8.531 1.00 0.00 O ATOM 224 CB GLU A 17 -4.123 -4.494 11.142 1.00 0.00 C ATOM 225 CG GLU A 17 -2.908 -4.589 12.049 1.00 0.00 C ATOM 226 CD GLU A 17 -3.023 -5.709 13.065 1.00 0.00 C ATOM 227 OE1 GLU A 17 -3.249 -6.865 12.651 1.00 0.00 O ATOM 228 OE2 GLU A 17 -2.887 -5.428 14.274 1.00 0.00 O ATOM 0 H GLU A 17 -6.002 -3.076 10.296 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.368 -2.639 10.364 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.993 -4.223 11.741 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.324 -5.476 10.714 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.017 -4.746 11.441 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.775 -3.642 12.572 1.00 0.00 H new ATOM 235 N SER A 18 -3.911 -5.061 8.169 1.00 0.00 N ATOM 236 CA SER A 18 -3.329 -5.759 7.028 1.00 0.00 C ATOM 237 C SER A 18 -3.151 -4.811 5.845 1.00 0.00 C ATOM 238 O SER A 18 -2.190 -4.924 5.084 1.00 0.00 O ATOM 239 CB SER A 18 -4.213 -6.940 6.621 1.00 0.00 C ATOM 240 OG SER A 18 -4.289 -7.901 7.660 1.00 0.00 O ATOM 0 H SER A 18 -4.860 -5.353 8.403 1.00 0.00 H new ATOM 0 HA SER A 18 -2.349 -6.133 7.323 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.214 -6.583 6.378 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.813 -7.405 5.720 1.00 0.00 H new ATOM 0 HG SER A 18 -4.861 -8.645 7.376 1.00 0.00 H new ATOM 246 N VAL A 19 -4.085 -3.876 5.698 1.00 0.00 N ATOM 247 CA VAL A 19 -4.032 -2.908 4.609 1.00 0.00 C ATOM 248 C VAL A 19 -2.747 -2.089 4.665 1.00 0.00 C ATOM 249 O VAL A 19 -2.030 -1.970 3.671 1.00 0.00 O ATOM 250 CB VAL A 19 -5.238 -1.952 4.649 1.00 0.00 C ATOM 251 CG1 VAL A 19 -5.130 -0.909 3.548 1.00 0.00 C ATOM 252 CG2 VAL A 19 -6.539 -2.731 4.531 1.00 0.00 C ATOM 0 H VAL A 19 -4.887 -3.769 6.319 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.058 -3.476 3.679 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.237 -1.434 5.608 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.991 -0.243 3.592 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.216 -0.330 3.683 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.105 -1.405 2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.381 -2.040 4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.552 -3.277 3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.618 -3.435 5.359 1.00 0.00 H new ATOM 262 N LYS A 20 -2.460 -1.526 5.834 1.00 0.00 N ATOM 263 CA LYS A 20 -1.260 -0.720 6.021 1.00 0.00 C ATOM 264 C LYS A 20 -0.062 -1.355 5.323 1.00 0.00 C ATOM 265 O LYS A 20 0.711 -0.672 4.651 1.00 0.00 O ATOM 266 CB LYS A 20 -0.963 -0.549 7.513 1.00 0.00 C ATOM 267 CG LYS A 20 0.352 0.158 7.794 1.00 0.00 C ATOM 268 CD LYS A 20 0.758 0.020 9.252 1.00 0.00 C ATOM 269 CE LYS A 20 1.323 -1.361 9.545 1.00 0.00 C ATOM 270 NZ LYS A 20 1.176 -1.727 10.981 1.00 0.00 N ATOM 0 H LYS A 20 -3.043 -1.613 6.667 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.439 0.259 5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.774 0.014 7.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.947 -1.531 7.987 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.133 -0.257 7.157 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.260 1.214 7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.502 0.778 9.497 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.106 0.204 9.890 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.813 -2.101 8.928 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.377 -1.388 9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.573 -2.675 11.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.684 -1.036 11.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.168 -1.726 11.238 1.00 0.00 H new ATOM 284 N ILE A 21 0.084 -2.666 5.484 1.00 0.00 N ATOM 285 CA ILE A 21 1.186 -3.393 4.867 1.00 0.00 C ATOM 286 C ILE A 21 1.164 -3.241 3.350 1.00 0.00 C ATOM 287 O ILE A 21 2.197 -3.001 2.724 1.00 0.00 O ATOM 288 CB ILE A 21 1.141 -4.891 5.221 1.00 0.00 C ATOM 289 CG1 ILE A 21 1.320 -5.087 6.728 1.00 0.00 C ATOM 290 CG2 ILE A 21 2.212 -5.650 4.452 1.00 0.00 C ATOM 291 CD1 ILE A 21 0.018 -5.075 7.498 1.00 0.00 C ATOM 0 H ILE A 21 -0.547 -3.246 6.037 1.00 0.00 H new ATOM 0 HA ILE A 21 2.107 -2.962 5.260 1.00 0.00 H new ATOM 0 HB ILE A 21 0.167 -5.287 4.935 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.829 -6.035 6.905 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.968 -4.300 7.114 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.167 -6.707 4.713 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.043 -5.533 3.382 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.194 -5.254 4.710 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.221 -5.219 8.559 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.483 -4.118 7.351 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.624 -5.879 7.139 1.00 0.00 H new ATOM 303 N LEU A 22 -0.020 -3.379 2.764 1.00 0.00 N ATOM 304 CA LEU A 22 -0.179 -3.255 1.319 1.00 0.00 C ATOM 305 C LEU A 22 -0.018 -1.804 0.877 1.00 0.00 C ATOM 306 O LEU A 22 0.815 -1.492 0.026 1.00 0.00 O ATOM 307 CB LEU A 22 -1.548 -3.782 0.889 1.00 0.00 C ATOM 308 CG LEU A 22 -1.819 -5.260 1.175 1.00 0.00 C ATOM 309 CD1 LEU A 22 -3.173 -5.672 0.621 1.00 0.00 C ATOM 310 CD2 LEU A 22 -0.714 -6.127 0.590 1.00 0.00 C ATOM 0 H LEU A 22 -0.885 -3.577 3.267 1.00 0.00 H new ATOM 0 HA LEU A 22 0.598 -3.850 0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.316 -3.190 1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.660 -3.613 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.833 -5.405 2.255 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.348 -6.727 0.834 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.955 -5.073 1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.189 -5.512 -0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.923 -7.175 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.667 -5.978 -0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.241 -5.850 1.036 1.00 0.00 H new ATOM 322 N ARG A 23 -0.820 -0.920 1.462 1.00 0.00 N ATOM 323 CA ARG A 23 -0.766 0.498 1.128 1.00 0.00 C ATOM 324 C ARG A 23 0.671 1.009 1.156 1.00 0.00 C ATOM 325 O ARG A 23 1.184 1.503 0.152 1.00 0.00 O ATOM 326 CB ARG A 23 -1.625 1.306 2.104 1.00 0.00 C ATOM 327 CG ARG A 23 -3.090 1.380 1.708 1.00 0.00 C ATOM 328 CD ARG A 23 -3.825 2.458 2.490 1.00 0.00 C ATOM 329 NE ARG A 23 -3.590 3.790 1.939 1.00 0.00 N ATOM 330 CZ ARG A 23 -3.789 4.913 2.621 1.00 0.00 C ATOM 331 NH1 ARG A 23 -4.224 4.864 3.872 1.00 0.00 N ATOM 332 NH2 ARG A 23 -3.552 6.087 2.050 1.00 0.00 N ATOM 0 H ARG A 23 -1.514 -1.161 2.169 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.158 0.623 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.548 0.862 3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.225 2.317 2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.170 1.585 0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.565 0.414 1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.894 2.246 2.482 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.503 2.434 3.531 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.255 3.862 0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.407 3.963 4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.376 5.727 4.393 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.217 6.128 1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.705 6.949 2.574 1.00 0.00 H new ATOM 346 N ASP A 24 1.315 0.887 2.311 1.00 0.00 N ATOM 347 CA ASP A 24 2.694 1.335 2.470 1.00 0.00 C ATOM 348 C ASP A 24 3.506 1.050 1.210 1.00 0.00 C ATOM 349 O ASP A 24 4.234 1.914 0.721 1.00 0.00 O ATOM 350 CB ASP A 24 3.340 0.650 3.675 1.00 0.00 C ATOM 351 CG ASP A 24 4.433 1.493 4.303 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.035 2.315 3.582 1.00 0.00 O ATOM 353 OD2 ASP A 24 4.686 1.329 5.514 1.00 0.00 O ATOM 0 H ASP A 24 0.904 0.481 3.152 1.00 0.00 H new ATOM 0 HA ASP A 24 2.683 2.412 2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.575 0.437 4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.757 -0.308 3.364 1.00 0.00 H new ATOM 358 N TRP A 25 3.376 -0.165 0.692 1.00 0.00 N ATOM 359 CA TRP A 25 4.099 -0.564 -0.510 1.00 0.00 C ATOM 360 C TRP A 25 3.495 0.085 -1.750 1.00 0.00 C ATOM 361 O TRP A 25 4.215 0.508 -2.654 1.00 0.00 O ATOM 362 CB TRP A 25 4.084 -2.087 -0.658 1.00 0.00 C ATOM 363 CG TRP A 25 4.699 -2.566 -1.938 1.00 0.00 C ATOM 364 CD1 TRP A 25 5.940 -3.112 -2.097 1.00 0.00 C ATOM 365 CD2 TRP A 25 4.101 -2.539 -3.238 1.00 0.00 C ATOM 366 NE1 TRP A 25 6.150 -3.427 -3.418 1.00 0.00 N ATOM 367 CE2 TRP A 25 5.036 -3.086 -4.139 1.00 0.00 C ATOM 368 CE3 TRP A 25 2.866 -2.108 -3.730 1.00 0.00 C ATOM 369 CZ2 TRP A 25 4.774 -3.211 -5.500 1.00 0.00 C ATOM 370 CZ3 TRP A 25 2.607 -2.233 -5.082 1.00 0.00 C ATOM 371 CH2 TRP A 25 3.556 -2.781 -5.954 1.00 0.00 C ATOM 0 H TRP A 25 2.777 -0.891 1.085 1.00 0.00 H new ATOM 0 HA TRP A 25 5.130 -0.226 -0.412 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.618 -2.532 0.182 1.00 0.00 H new ATOM 0 HB3 TRP A 25 3.054 -2.440 -0.604 1.00 0.00 H new ATOM 0 HD1 TRP A 25 6.652 -3.273 -1.301 1.00 0.00 H new ATOM 0 HE1 TRP A 25 6.998 -3.847 -3.800 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.127 -1.685 -3.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.505 -3.632 -6.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.656 -1.902 -5.473 1.00 0.00 H new ATOM 0 HH2 TRP A 25 3.323 -2.866 -7.005 1.00 0.00 H new ATOM 382 N MET A 26 2.168 0.160 -1.786 1.00 0.00 N ATOM 383 CA MET A 26 1.468 0.760 -2.916 1.00 0.00 C ATOM 384 C MET A 26 1.863 2.223 -3.086 1.00 0.00 C ATOM 385 O MET A 26 1.796 2.770 -4.187 1.00 0.00 O ATOM 386 CB MET A 26 -0.046 0.647 -2.723 1.00 0.00 C ATOM 387 CG MET A 26 -0.848 1.470 -3.719 1.00 0.00 C ATOM 388 SD MET A 26 -2.534 1.782 -3.162 1.00 0.00 S ATOM 389 CE MET A 26 -3.463 0.769 -4.311 1.00 0.00 C ATOM 0 H MET A 26 1.557 -0.187 -1.047 1.00 0.00 H new ATOM 0 HA MET A 26 1.754 0.218 -3.818 1.00 0.00 H new ATOM 0 HB2 MET A 26 -0.338 -0.400 -2.810 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.300 0.966 -1.712 1.00 0.00 H new ATOM 0 HG2 MET A 26 -0.343 2.421 -3.888 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.876 0.949 -4.676 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.530 0.897 -4.129 1.00 0.00 H new ATOM 0 HE2 MET A 26 -3.230 1.071 -5.332 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.195 -0.278 -4.172 1.00 0.00 H new ATOM 399 N TYR A 27 2.275 2.851 -1.991 1.00 0.00 N ATOM 400 CA TYR A 27 2.678 4.252 -2.019 1.00 0.00 C ATOM 401 C TYR A 27 4.009 4.421 -2.746 1.00 0.00 C ATOM 402 O TYR A 27 4.121 5.212 -3.684 1.00 0.00 O ATOM 403 CB TYR A 27 2.790 4.801 -0.595 1.00 0.00 C ATOM 404 CG TYR A 27 3.060 6.287 -0.539 1.00 0.00 C ATOM 405 CD1 TYR A 27 2.101 7.204 -0.950 1.00 0.00 C ATOM 406 CD2 TYR A 27 4.276 6.775 -0.073 1.00 0.00 C ATOM 407 CE1 TYR A 27 2.345 8.563 -0.901 1.00 0.00 C ATOM 408 CE2 TYR A 27 4.527 8.132 -0.019 1.00 0.00 C ATOM 409 CZ TYR A 27 3.559 9.022 -0.435 1.00 0.00 C ATOM 410 OH TYR A 27 3.805 10.375 -0.383 1.00 0.00 O ATOM 0 H TYR A 27 2.339 2.412 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 27 1.915 4.812 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.865 4.588 -0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.590 4.275 -0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.148 6.849 -1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.037 6.081 0.252 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.589 9.262 -1.226 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.476 8.494 0.347 1.00 0.00 H new ATOM 0 HH TYR A 27 4.706 10.530 -0.030 1.00 0.00 H new ATOM 420 N LYS A 28 5.015 3.672 -2.308 1.00 0.00 N ATOM 421 CA LYS A 28 6.338 3.736 -2.917 1.00 0.00 C ATOM 422 C LYS A 28 6.280 3.337 -4.388 1.00 0.00 C ATOM 423 O LYS A 28 6.930 3.951 -5.234 1.00 0.00 O ATOM 424 CB LYS A 28 7.311 2.822 -2.168 1.00 0.00 C ATOM 425 CG LYS A 28 7.701 3.344 -0.796 1.00 0.00 C ATOM 426 CD LYS A 28 8.768 2.475 -0.151 1.00 0.00 C ATOM 427 CE LYS A 28 8.753 2.606 1.364 1.00 0.00 C ATOM 428 NZ LYS A 28 9.344 3.895 1.816 1.00 0.00 N ATOM 0 H LYS A 28 4.939 3.013 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 28 6.691 4.765 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.859 1.836 -2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.212 2.694 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.068 4.366 -0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.820 3.377 -0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.607 1.433 -0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.749 2.759 -0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.727 2.531 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.308 1.778 1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.315 3.945 2.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.331 3.956 1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.800 4.686 1.416 1.00 0.00 H new ATOM 442 N HIS A 29 5.497 2.305 -4.686 1.00 0.00 N ATOM 443 CA HIS A 29 5.352 1.825 -6.056 1.00 0.00 C ATOM 444 C HIS A 29 4.106 2.415 -6.709 1.00 0.00 C ATOM 445 O HIS A 29 3.775 2.084 -7.848 1.00 0.00 O ATOM 446 CB HIS A 29 5.281 0.298 -6.079 1.00 0.00 C ATOM 447 CG HIS A 29 6.444 -0.366 -5.409 1.00 0.00 C ATOM 448 ND1 HIS A 29 6.595 -0.820 -4.143 1.00 0.00 N flip ATOM 449 CD2 HIS A 29 7.635 -0.629 -6.053 1.00 0.00 C flip ATOM 450 CE1 HIS A 29 7.860 -1.345 -4.046 1.00 0.00 C flip ATOM 451 NE2 HIS A 29 8.467 -1.217 -5.213 1.00 0.00 N flip ATOM 0 H HIS A 29 4.953 1.785 -3.997 1.00 0.00 H new ATOM 0 HA HIS A 29 6.225 2.148 -6.623 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.360 -0.022 -5.591 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.227 -0.039 -7.114 1.00 0.00 H new ATOM 0 HD1 HIS A 29 5.898 -0.780 -3.399 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.853 -0.391 -7.084 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.289 -1.790 -3.160 1.00 0.00 H new ATOM 460 N ARG A 30 3.419 3.289 -5.981 1.00 0.00 N ATOM 461 CA ARG A 30 2.208 3.922 -6.489 1.00 0.00 C ATOM 462 C ARG A 30 2.361 4.283 -7.964 1.00 0.00 C ATOM 463 O ARG A 30 1.412 4.177 -8.741 1.00 0.00 O ATOM 464 CB ARG A 30 1.884 5.177 -5.677 1.00 0.00 C ATOM 465 CG ARG A 30 2.661 6.407 -6.120 1.00 0.00 C ATOM 466 CD ARG A 30 2.635 7.495 -5.059 1.00 0.00 C ATOM 467 NE ARG A 30 3.252 8.732 -5.528 1.00 0.00 N ATOM 468 CZ ARG A 30 3.631 9.717 -4.721 1.00 0.00 C ATOM 469 NH1 ARG A 30 3.458 9.608 -3.411 1.00 0.00 N ATOM 470 NH2 ARG A 30 4.185 10.812 -5.224 1.00 0.00 N ATOM 0 H ARG A 30 3.680 3.575 -5.037 1.00 0.00 H new ATOM 0 HA ARG A 30 1.388 3.211 -6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.817 5.384 -5.755 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.095 4.984 -4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.693 6.129 -6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.237 6.792 -7.048 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.603 7.692 -4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.156 7.145 -4.168 1.00 0.00 H new ATOM 0 HE ARG A 30 3.400 8.846 -6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.033 8.767 -3.021 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.750 10.365 -2.793 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.320 10.898 -6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.476 11.568 -4.604 1.00 0.00 H new ATOM 484 N PHE A 31 3.562 4.709 -8.342 1.00 0.00 N ATOM 485 CA PHE A 31 3.839 5.087 -9.723 1.00 0.00 C ATOM 486 C PHE A 31 3.057 4.208 -10.695 1.00 0.00 C ATOM 487 O PHE A 31 2.540 4.686 -11.704 1.00 0.00 O ATOM 488 CB PHE A 31 5.337 4.979 -10.012 1.00 0.00 C ATOM 489 CG PHE A 31 6.174 5.928 -9.202 1.00 0.00 C ATOM 490 CD1 PHE A 31 5.768 7.238 -9.007 1.00 0.00 C ATOM 491 CD2 PHE A 31 7.367 5.509 -8.636 1.00 0.00 C ATOM 492 CE1 PHE A 31 6.536 8.113 -8.262 1.00 0.00 C ATOM 493 CE2 PHE A 31 8.139 6.379 -7.889 1.00 0.00 C ATOM 494 CZ PHE A 31 7.723 7.683 -7.703 1.00 0.00 C ATOM 0 H PHE A 31 4.359 4.801 -7.712 1.00 0.00 H new ATOM 0 HA PHE A 31 3.523 6.121 -9.861 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.664 3.958 -9.814 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.509 5.169 -11.071 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.840 7.580 -9.442 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.698 4.491 -8.780 1.00 0.00 H new ATOM 0 HE1 PHE A 31 6.208 9.132 -8.117 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.066 6.040 -7.451 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.325 8.365 -7.121 1.00 0.00 H new ATOM 504 N LYS A 32 2.976 2.919 -10.383 1.00 0.00 N ATOM 505 CA LYS A 32 2.258 1.971 -11.226 1.00 0.00 C ATOM 506 C LYS A 32 1.127 1.301 -10.451 1.00 0.00 C ATOM 507 O LYS A 32 0.124 0.887 -11.032 1.00 0.00 O ATOM 508 CB LYS A 32 3.217 0.909 -11.768 1.00 0.00 C ATOM 509 CG LYS A 32 3.666 -0.096 -10.721 1.00 0.00 C ATOM 510 CD LYS A 32 4.941 0.352 -10.027 1.00 0.00 C ATOM 511 CE LYS A 32 6.162 0.129 -10.906 1.00 0.00 C ATOM 512 NZ LYS A 32 7.403 0.657 -10.276 1.00 0.00 N ATOM 0 H LYS A 32 3.399 2.507 -9.552 1.00 0.00 H new ATOM 0 HA LYS A 32 1.826 2.522 -12.062 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.732 0.377 -12.586 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.094 1.403 -12.185 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.876 -0.230 -9.982 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.829 -1.065 -11.192 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.865 1.408 -9.770 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.059 -0.196 -9.092 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.279 -0.937 -11.101 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.009 0.615 -11.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.212 0.486 -10.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.302 1.679 -10.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.563 0.176 -9.368 1.00 0.00 H new ATOM 526 N ALA A 33 1.295 1.201 -9.137 1.00 0.00 N ATOM 527 CA ALA A 33 0.287 0.585 -8.283 1.00 0.00 C ATOM 528 C ALA A 33 0.018 -0.856 -8.702 1.00 0.00 C ATOM 529 O ALA A 33 -1.132 -1.253 -8.890 1.00 0.00 O ATOM 530 CB ALA A 33 -1.000 1.396 -8.317 1.00 0.00 C ATOM 0 H ALA A 33 2.120 1.539 -8.640 1.00 0.00 H new ATOM 0 HA ALA A 33 0.669 0.573 -7.262 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.744 0.925 -7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.802 2.407 -7.962 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.377 1.438 -9.339 1.00 0.00 H new ATOM 536 N TYR A 34 1.085 -1.633 -8.849 1.00 0.00 N ATOM 537 CA TYR A 34 0.963 -3.030 -9.249 1.00 0.00 C ATOM 538 C TYR A 34 2.195 -3.826 -8.830 1.00 0.00 C ATOM 539 O TYR A 34 3.266 -3.724 -9.430 1.00 0.00 O ATOM 540 CB TYR A 34 0.767 -3.133 -10.763 1.00 0.00 C ATOM 541 CG TYR A 34 -0.647 -2.840 -11.211 1.00 0.00 C ATOM 542 CD1 TYR A 34 -1.692 -3.695 -10.883 1.00 0.00 C ATOM 543 CD2 TYR A 34 -0.939 -1.708 -11.963 1.00 0.00 C ATOM 544 CE1 TYR A 34 -2.986 -3.432 -11.291 1.00 0.00 C ATOM 545 CE2 TYR A 34 -2.229 -1.436 -12.374 1.00 0.00 C ATOM 546 CZ TYR A 34 -3.249 -2.301 -12.035 1.00 0.00 C ATOM 547 OH TYR A 34 -4.536 -2.034 -12.444 1.00 0.00 O ATOM 0 H TYR A 34 2.044 -1.320 -8.697 1.00 0.00 H new ATOM 0 HA TYR A 34 0.092 -3.451 -8.746 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.447 -2.439 -11.257 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.042 -4.136 -11.089 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.490 -4.581 -10.299 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.143 -1.029 -12.231 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.786 -4.108 -11.029 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.438 -0.551 -12.957 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.163 -2.592 -11.938 1.00 0.00 H new ATOM 557 N PRO A 35 2.042 -4.639 -7.775 1.00 0.00 N ATOM 558 CA PRO A 35 3.130 -5.471 -7.251 1.00 0.00 C ATOM 559 C PRO A 35 3.498 -6.608 -8.198 1.00 0.00 C ATOM 560 O PRO A 35 2.815 -6.844 -9.194 1.00 0.00 O ATOM 561 CB PRO A 35 2.555 -6.027 -5.946 1.00 0.00 C ATOM 562 CG PRO A 35 1.078 -6.005 -6.143 1.00 0.00 C ATOM 563 CD PRO A 35 0.794 -4.811 -7.012 1.00 0.00 C ATOM 0 HA PRO A 35 4.050 -4.902 -7.119 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.914 -7.038 -5.754 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.850 -5.417 -5.092 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.734 -6.924 -6.618 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.558 -5.925 -5.188 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.058 -4.986 -7.669 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.562 -3.928 -6.417 1.00 0.00 H new ATOM 571 N SER A 36 4.582 -7.309 -7.880 1.00 0.00 N ATOM 572 CA SER A 36 5.043 -8.419 -8.705 1.00 0.00 C ATOM 573 C SER A 36 4.840 -9.750 -7.987 1.00 0.00 C ATOM 574 O SER A 36 4.825 -9.808 -6.758 1.00 0.00 O ATOM 575 CB SER A 36 6.520 -8.239 -9.062 1.00 0.00 C ATOM 576 OG SER A 36 6.898 -9.104 -10.118 1.00 0.00 O ATOM 0 H SER A 36 5.157 -7.128 -7.057 1.00 0.00 H new ATOM 0 HA SER A 36 4.454 -8.427 -9.622 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.704 -7.204 -9.352 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.136 -8.439 -8.185 1.00 0.00 H new ATOM 0 HG SER A 36 7.845 -8.969 -10.329 1.00 0.00 H new ATOM 582 N GLU A 37 4.684 -10.817 -8.764 1.00 0.00 N ATOM 583 CA GLU A 37 4.482 -12.148 -8.202 1.00 0.00 C ATOM 584 C GLU A 37 5.293 -12.327 -6.923 1.00 0.00 C ATOM 585 O GLU A 37 4.894 -13.063 -6.021 1.00 0.00 O ATOM 586 CB GLU A 37 4.871 -13.221 -9.222 1.00 0.00 C ATOM 587 CG GLU A 37 3.963 -13.262 -10.439 1.00 0.00 C ATOM 588 CD GLU A 37 4.328 -14.375 -11.402 1.00 0.00 C ATOM 589 OE1 GLU A 37 5.527 -14.512 -11.724 1.00 0.00 O ATOM 590 OE2 GLU A 37 3.415 -15.109 -11.833 1.00 0.00 O ATOM 0 H GLU A 37 4.694 -10.786 -9.783 1.00 0.00 H new ATOM 0 HA GLU A 37 3.425 -12.255 -7.959 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.896 -13.044 -9.549 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.856 -14.196 -8.735 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.931 -13.392 -10.113 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.015 -12.305 -10.959 1.00 0.00 H new ATOM 597 N GLU A 38 6.435 -11.650 -6.853 1.00 0.00 N ATOM 598 CA GLU A 38 7.304 -11.737 -5.685 1.00 0.00 C ATOM 599 C GLU A 38 6.793 -10.842 -4.560 1.00 0.00 C ATOM 600 O GLU A 38 6.672 -11.276 -3.415 1.00 0.00 O ATOM 601 CB GLU A 38 8.735 -11.342 -6.056 1.00 0.00 C ATOM 602 CG GLU A 38 9.432 -12.350 -6.953 1.00 0.00 C ATOM 603 CD GLU A 38 10.941 -12.202 -6.935 1.00 0.00 C ATOM 604 OE1 GLU A 38 11.431 -11.082 -7.192 1.00 0.00 O ATOM 605 OE2 GLU A 38 11.633 -13.206 -6.664 1.00 0.00 O ATOM 0 H GLU A 38 6.780 -11.036 -7.591 1.00 0.00 H new ATOM 0 HA GLU A 38 7.299 -12.770 -5.336 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.717 -10.374 -6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.317 -11.218 -5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.166 -13.358 -6.636 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.071 -12.232 -7.975 1.00 0.00 H new ATOM 612 N GLU A 39 6.494 -9.591 -4.896 1.00 0.00 N ATOM 613 CA GLU A 39 5.997 -8.635 -3.913 1.00 0.00 C ATOM 614 C GLU A 39 4.767 -9.182 -3.195 1.00 0.00 C ATOM 615 O GLU A 39 4.695 -9.171 -1.966 1.00 0.00 O ATOM 616 CB GLU A 39 5.656 -7.305 -4.589 1.00 0.00 C ATOM 617 CG GLU A 39 6.783 -6.752 -5.445 1.00 0.00 C ATOM 618 CD GLU A 39 8.096 -6.657 -4.692 1.00 0.00 C ATOM 619 OE1 GLU A 39 8.122 -6.009 -3.625 1.00 0.00 O ATOM 620 OE2 GLU A 39 9.097 -7.231 -5.169 1.00 0.00 O ATOM 0 H GLU A 39 6.587 -9.216 -5.840 1.00 0.00 H new ATOM 0 HA GLU A 39 6.783 -8.469 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.771 -7.439 -5.211 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.400 -6.573 -3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.916 -7.389 -6.320 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.505 -5.763 -5.810 1.00 0.00 H new ATOM 627 N LYS A 40 3.801 -9.661 -3.970 1.00 0.00 N ATOM 628 CA LYS A 40 2.573 -10.214 -3.411 1.00 0.00 C ATOM 629 C LYS A 40 2.880 -11.361 -2.453 1.00 0.00 C ATOM 630 O LYS A 40 2.607 -11.272 -1.257 1.00 0.00 O ATOM 631 CB LYS A 40 1.652 -10.703 -4.531 1.00 0.00 C ATOM 632 CG LYS A 40 1.840 -9.959 -5.841 1.00 0.00 C ATOM 633 CD LYS A 40 0.631 -10.112 -6.749 1.00 0.00 C ATOM 634 CE LYS A 40 0.901 -9.551 -8.136 1.00 0.00 C ATOM 635 NZ LYS A 40 -0.213 -9.846 -9.080 1.00 0.00 N ATOM 0 H LYS A 40 3.844 -9.678 -4.989 1.00 0.00 H new ATOM 0 HA LYS A 40 2.069 -9.424 -2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.829 -11.766 -4.698 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.616 -10.599 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.012 -8.902 -5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.728 -10.335 -6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.365 -11.166 -6.827 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.224 -9.599 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.045 -8.473 -8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.828 -9.973 -8.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.090 -9.632 -10.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.470 -10.851 -9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.038 -9.261 -8.837 1.00 0.00 H new ATOM 649 N GLN A 41 3.450 -12.436 -2.988 1.00 0.00 N ATOM 650 CA GLN A 41 3.794 -13.600 -2.180 1.00 0.00 C ATOM 651 C GLN A 41 4.467 -13.178 -0.878 1.00 0.00 C ATOM 652 O GLN A 41 4.390 -13.883 0.128 1.00 0.00 O ATOM 653 CB GLN A 41 4.715 -14.537 -2.963 1.00 0.00 C ATOM 654 CG GLN A 41 4.725 -15.962 -2.434 1.00 0.00 C ATOM 655 CD GLN A 41 3.352 -16.604 -2.461 1.00 0.00 C ATOM 656 OE1 GLN A 41 2.593 -16.425 -1.386 1.00 0.00 O flip ATOM 657 NE2 GLN A 41 2.977 -17.255 -3.437 1.00 0.00 N flip ATOM 0 H GLN A 41 3.683 -12.525 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 41 2.872 -14.128 -1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 41 4.405 -14.548 -4.008 1.00 0.00 H new ATOM 0 HB3 GLN A 41 5.730 -14.141 -2.936 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.414 -16.562 -3.029 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.102 -15.963 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 41 3.593 -17.367 -4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 41 2.051 -17.682 -3.440 1.00 0.00 H new ATOM 666 N MET A 42 5.127 -12.025 -0.905 1.00 0.00 N ATOM 667 CA MET A 42 5.813 -11.509 0.274 1.00 0.00 C ATOM 668 C MET A 42 4.826 -10.850 1.232 1.00 0.00 C ATOM 669 O MET A 42 4.825 -11.134 2.431 1.00 0.00 O ATOM 670 CB MET A 42 6.892 -10.505 -0.135 1.00 0.00 C ATOM 671 CG MET A 42 7.267 -9.531 0.970 1.00 0.00 C ATOM 672 SD MET A 42 6.249 -8.043 0.958 1.00 0.00 S ATOM 673 CE MET A 42 6.726 -7.318 -0.609 1.00 0.00 C ATOM 0 H MET A 42 5.201 -11.430 -1.730 1.00 0.00 H new ATOM 0 HA MET A 42 6.284 -12.348 0.786 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.784 -11.049 -0.446 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.543 -9.942 -1.001 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.168 -10.027 1.936 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.315 -9.251 0.862 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.153 -6.330 -0.438 1.00 0.00 H new ATOM 0 HE2 MET A 42 7.466 -7.954 -1.094 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.849 -7.228 -1.250 1.00 0.00 H new ATOM 683 N LEU A 43 3.988 -9.969 0.698 1.00 0.00 N ATOM 684 CA LEU A 43 2.995 -9.269 1.506 1.00 0.00 C ATOM 685 C LEU A 43 2.004 -10.251 2.122 1.00 0.00 C ATOM 686 O LEU A 43 1.676 -10.157 3.305 1.00 0.00 O ATOM 687 CB LEU A 43 2.249 -8.240 0.654 1.00 0.00 C ATOM 688 CG LEU A 43 3.121 -7.246 -0.114 1.00 0.00 C ATOM 689 CD1 LEU A 43 2.396 -6.748 -1.355 1.00 0.00 C ATOM 690 CD2 LEU A 43 3.514 -6.079 0.780 1.00 0.00 C ATOM 0 H LEU A 43 3.976 -9.722 -0.292 1.00 0.00 H new ATOM 0 HA LEU A 43 3.516 -8.754 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.625 -8.775 -0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.578 -7.678 1.304 1.00 0.00 H new ATOM 0 HG LEU A 43 4.030 -7.758 -0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.032 -6.042 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.166 -7.592 -2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.470 -6.253 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.134 -5.382 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.616 -5.567 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.074 -6.451 1.638 1.00 0.00 H new ATOM 702 N SER A 44 1.532 -11.194 1.313 1.00 0.00 N ATOM 703 CA SER A 44 0.577 -12.192 1.778 1.00 0.00 C ATOM 704 C SER A 44 0.992 -12.750 3.136 1.00 0.00 C ATOM 705 O SER A 44 0.151 -13.175 3.927 1.00 0.00 O ATOM 706 CB SER A 44 0.460 -13.329 0.761 1.00 0.00 C ATOM 707 OG SER A 44 0.146 -14.555 1.400 1.00 0.00 O ATOM 0 H SER A 44 1.796 -11.288 0.332 1.00 0.00 H new ATOM 0 HA SER A 44 -0.394 -11.708 1.885 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.311 -13.089 0.029 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.398 -13.430 0.214 1.00 0.00 H new ATOM 0 HG SER A 44 -0.762 -14.829 1.154 1.00 0.00 H new ATOM 713 N GLU A 45 2.295 -12.744 3.398 1.00 0.00 N ATOM 714 CA GLU A 45 2.822 -13.250 4.660 1.00 0.00 C ATOM 715 C GLU A 45 2.574 -12.256 5.791 1.00 0.00 C ATOM 716 O GLU A 45 2.260 -12.644 6.916 1.00 0.00 O ATOM 717 CB GLU A 45 4.321 -13.534 4.535 1.00 0.00 C ATOM 718 CG GLU A 45 4.659 -14.564 3.470 1.00 0.00 C ATOM 719 CD GLU A 45 5.984 -15.254 3.726 1.00 0.00 C ATOM 720 OE1 GLU A 45 6.206 -15.708 4.868 1.00 0.00 O ATOM 721 OE2 GLU A 45 6.799 -15.341 2.783 1.00 0.00 O ATOM 0 H GLU A 45 3.005 -12.395 2.754 1.00 0.00 H new ATOM 0 HA GLU A 45 2.302 -14.179 4.895 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.841 -12.604 4.306 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.698 -13.881 5.497 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.867 -15.311 3.428 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.690 -14.077 2.495 1.00 0.00 H new ATOM 728 N LYS A 46 2.718 -10.972 5.483 1.00 0.00 N ATOM 729 CA LYS A 46 2.510 -9.920 6.472 1.00 0.00 C ATOM 730 C LYS A 46 1.021 -9.675 6.699 1.00 0.00 C ATOM 731 O LYS A 46 0.592 -9.387 7.817 1.00 0.00 O ATOM 732 CB LYS A 46 3.187 -8.625 6.019 1.00 0.00 C ATOM 733 CG LYS A 46 4.678 -8.585 6.309 1.00 0.00 C ATOM 734 CD LYS A 46 5.476 -9.287 5.223 1.00 0.00 C ATOM 735 CE LYS A 46 6.973 -9.126 5.439 1.00 0.00 C ATOM 736 NZ LYS A 46 7.503 -10.121 6.412 1.00 0.00 N ATOM 0 H LYS A 46 2.978 -10.634 4.556 1.00 0.00 H new ATOM 0 HA LYS A 46 2.955 -10.246 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.030 -8.498 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.706 -7.781 6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.006 -7.549 6.391 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.875 -9.059 7.271 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.221 -10.347 5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.202 -8.881 4.249 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.491 -9.238 4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.182 -8.119 5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.526 -9.978 6.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.027 -9.998 7.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.327 -11.082 6.056 1.00 0.00 H new ATOM 750 N THR A 47 0.237 -9.792 5.633 1.00 0.00 N ATOM 751 CA THR A 47 -1.203 -9.583 5.716 1.00 0.00 C ATOM 752 C THR A 47 -1.938 -10.901 5.932 1.00 0.00 C ATOM 753 O THR A 47 -3.076 -10.919 6.399 1.00 0.00 O ATOM 754 CB THR A 47 -1.748 -8.907 4.444 1.00 0.00 C ATOM 755 OG1 THR A 47 -1.475 -9.725 3.300 1.00 0.00 O ATOM 756 CG2 THR A 47 -1.124 -7.533 4.252 1.00 0.00 C ATOM 0 H THR A 47 0.575 -10.031 4.701 1.00 0.00 H new ATOM 0 HA THR A 47 -1.378 -8.928 6.569 1.00 0.00 H new ATOM 0 HB THR A 47 -2.826 -8.787 4.556 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.367 -9.156 2.509 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.524 -7.075 3.347 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.357 -6.904 5.111 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.043 -7.634 4.160 1.00 0.00 H new ATOM 764 N ASN A 48 -1.280 -12.004 5.589 1.00 0.00 N ATOM 765 CA ASN A 48 -1.871 -13.327 5.746 1.00 0.00 C ATOM 766 C ASN A 48 -3.015 -13.532 4.757 1.00 0.00 C ATOM 767 O ASN A 48 -4.014 -14.180 5.072 1.00 0.00 O ATOM 768 CB ASN A 48 -2.379 -13.516 7.177 1.00 0.00 C ATOM 769 CG ASN A 48 -1.352 -13.105 8.214 1.00 0.00 C ATOM 770 OD1 ASN A 48 -1.410 -11.848 8.638 1.00 0.00 O flip ATOM 771 ND2 ASN A 48 -0.516 -13.908 8.628 1.00 0.00 N flip ATOM 0 H ASN A 48 -0.337 -12.007 5.200 1.00 0.00 H new ATOM 0 HA ASN A 48 -1.099 -14.069 5.541 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -3.288 -12.930 7.317 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.647 -14.562 7.329 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.509 -14.865 8.274 1.00 0.00 H new ATOM 0 HD22 ASN A 48 0.169 -13.617 9.325 1.00 0.00 H new ATOM 778 N LEU A 49 -2.862 -12.977 3.560 1.00 0.00 N ATOM 779 CA LEU A 49 -3.882 -13.099 2.524 1.00 0.00 C ATOM 780 C LEU A 49 -3.390 -13.975 1.377 1.00 0.00 C ATOM 781 O LEU A 49 -2.303 -14.549 1.443 1.00 0.00 O ATOM 782 CB LEU A 49 -4.268 -11.716 1.996 1.00 0.00 C ATOM 783 CG LEU A 49 -4.586 -10.658 3.053 1.00 0.00 C ATOM 784 CD1 LEU A 49 -4.512 -9.263 2.452 1.00 0.00 C ATOM 785 CD2 LEU A 49 -5.959 -10.907 3.660 1.00 0.00 C ATOM 0 H LEU A 49 -2.042 -12.438 3.283 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.760 -13.570 2.966 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.453 -11.346 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -5.138 -11.826 1.348 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.841 -10.729 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.741 -8.524 3.219 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.508 -9.086 2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.233 -9.178 1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -6.169 -10.145 4.410 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.716 -10.864 2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.977 -11.891 4.128 1.00 0.00 H new ATOM 797 N SER A 50 -4.196 -14.071 0.324 1.00 0.00 N ATOM 798 CA SER A 50 -3.843 -14.879 -0.838 1.00 0.00 C ATOM 799 C SER A 50 -3.590 -13.996 -2.056 1.00 0.00 C ATOM 800 O SER A 50 -4.344 -13.060 -2.327 1.00 0.00 O ATOM 801 CB SER A 50 -4.956 -15.882 -1.144 1.00 0.00 C ATOM 802 OG SER A 50 -5.283 -16.648 0.003 1.00 0.00 O ATOM 0 H SER A 50 -5.098 -13.599 0.252 1.00 0.00 H new ATOM 0 HA SER A 50 -2.927 -15.422 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.841 -15.352 -1.495 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.641 -16.545 -1.950 1.00 0.00 H new ATOM 0 HG SER A 50 -5.998 -17.280 -0.219 1.00 0.00 H new ATOM 808 N LEU A 51 -2.523 -14.299 -2.787 1.00 0.00 N ATOM 809 CA LEU A 51 -2.168 -13.534 -3.977 1.00 0.00 C ATOM 810 C LEU A 51 -3.417 -13.037 -4.697 1.00 0.00 C ATOM 811 O LEU A 51 -3.472 -11.892 -5.149 1.00 0.00 O ATOM 812 CB LEU A 51 -1.325 -14.390 -4.924 1.00 0.00 C ATOM 813 CG LEU A 51 0.114 -14.661 -4.484 1.00 0.00 C ATOM 814 CD1 LEU A 51 0.139 -15.624 -3.307 1.00 0.00 C ATOM 815 CD2 LEU A 51 0.931 -15.211 -5.643 1.00 0.00 C ATOM 0 H LEU A 51 -1.888 -15.069 -2.576 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.584 -12.669 -3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.828 -15.347 -5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.300 -13.901 -5.898 1.00 0.00 H new ATOM 0 HG LEU A 51 0.561 -13.719 -4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.171 -15.805 -3.007 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.411 -15.191 -2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.325 -16.566 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.952 -15.398 -5.312 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.486 -16.143 -5.992 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.941 -14.487 -6.457 1.00 0.00 H new ATOM 827 N LEU A 52 -4.419 -13.903 -4.800 1.00 0.00 N ATOM 828 CA LEU A 52 -5.669 -13.552 -5.463 1.00 0.00 C ATOM 829 C LEU A 52 -6.290 -12.309 -4.833 1.00 0.00 C ATOM 830 O LEU A 52 -6.618 -11.348 -5.527 1.00 0.00 O ATOM 831 CB LEU A 52 -6.654 -14.720 -5.391 1.00 0.00 C ATOM 832 CG LEU A 52 -8.080 -14.426 -5.858 1.00 0.00 C ATOM 833 CD1 LEU A 52 -8.095 -14.076 -7.338 1.00 0.00 C ATOM 834 CD2 LEU A 52 -8.988 -15.615 -5.580 1.00 0.00 C ATOM 0 H LEU A 52 -4.390 -14.854 -4.432 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.448 -13.335 -6.508 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -6.259 -15.540 -5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.696 -15.071 -4.360 1.00 0.00 H new ATOM 0 HG LEU A 52 -8.456 -13.569 -5.299 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -9.118 -13.870 -7.653 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.478 -13.194 -7.510 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -7.700 -14.913 -7.914 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -9.999 -15.388 -5.919 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -8.615 -16.490 -6.112 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -9.002 -15.820 -4.510 1.00 0.00 H new ATOM 846 N GLN A 53 -6.445 -12.336 -3.513 1.00 0.00 N ATOM 847 CA GLN A 53 -7.024 -11.211 -2.789 1.00 0.00 C ATOM 848 C GLN A 53 -6.092 -10.005 -2.821 1.00 0.00 C ATOM 849 O GLN A 53 -6.543 -8.859 -2.823 1.00 0.00 O ATOM 850 CB GLN A 53 -7.318 -11.606 -1.340 1.00 0.00 C ATOM 851 CG GLN A 53 -8.590 -12.422 -1.178 1.00 0.00 C ATOM 852 CD GLN A 53 -8.581 -13.274 0.077 1.00 0.00 C ATOM 853 OE1 GLN A 53 -8.630 -14.502 0.007 1.00 0.00 O ATOM 854 NE2 GLN A 53 -8.518 -12.624 1.233 1.00 0.00 N ATOM 0 H GLN A 53 -6.178 -13.124 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.958 -10.938 -3.280 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.477 -12.179 -0.951 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.396 -10.703 -0.735 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -9.447 -11.750 -1.150 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.718 -13.065 -2.049 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.479 -11.605 1.244 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.509 -13.144 2.111 1.00 0.00 H new ATOM 863 N ILE A 54 -4.790 -10.270 -2.845 1.00 0.00 N ATOM 864 CA ILE A 54 -3.794 -9.206 -2.877 1.00 0.00 C ATOM 865 C ILE A 54 -3.960 -8.337 -4.119 1.00 0.00 C ATOM 866 O ILE A 54 -4.313 -7.161 -4.023 1.00 0.00 O ATOM 867 CB ILE A 54 -2.363 -9.774 -2.848 1.00 0.00 C ATOM 868 CG1 ILE A 54 -2.126 -10.554 -1.554 1.00 0.00 C ATOM 869 CG2 ILE A 54 -1.346 -8.651 -2.990 1.00 0.00 C ATOM 870 CD1 ILE A 54 -2.173 -9.692 -0.311 1.00 0.00 C ATOM 0 H ILE A 54 -4.400 -11.213 -2.843 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.952 -8.597 -1.987 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.242 -10.457 -3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.877 -11.340 -1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.155 -11.046 -1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.339 -9.067 -2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.504 -8.134 -3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.465 -7.946 -2.167 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.997 -10.312 0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.404 -8.922 -0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.153 -9.220 -0.232 1.00 0.00 H new ATOM 882 N SER A 55 -3.703 -8.923 -5.284 1.00 0.00 N ATOM 883 CA SER A 55 -3.822 -8.201 -6.545 1.00 0.00 C ATOM 884 C SER A 55 -5.204 -7.571 -6.683 1.00 0.00 C ATOM 885 O SER A 55 -5.330 -6.369 -6.913 1.00 0.00 O ATOM 886 CB SER A 55 -3.559 -9.142 -7.722 1.00 0.00 C ATOM 887 OG SER A 55 -3.368 -8.416 -8.924 1.00 0.00 O ATOM 0 H SER A 55 -3.411 -9.896 -5.381 1.00 0.00 H new ATOM 0 HA SER A 55 -3.077 -7.405 -6.551 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.677 -9.749 -7.516 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.398 -9.828 -7.837 1.00 0.00 H new ATOM 0 HG SER A 55 -3.200 -9.041 -9.660 1.00 0.00 H new ATOM 893 N ASN A 56 -6.239 -8.392 -6.539 1.00 0.00 N ATOM 894 CA ASN A 56 -7.613 -7.916 -6.648 1.00 0.00 C ATOM 895 C ASN A 56 -7.816 -6.647 -5.826 1.00 0.00 C ATOM 896 O ASN A 56 -8.533 -5.736 -6.239 1.00 0.00 O ATOM 897 CB ASN A 56 -8.589 -9.000 -6.184 1.00 0.00 C ATOM 898 CG ASN A 56 -9.029 -9.906 -7.317 1.00 0.00 C ATOM 899 OD1 ASN A 56 -9.664 -9.459 -8.273 1.00 0.00 O ATOM 900 ND2 ASN A 56 -8.694 -11.187 -7.215 1.00 0.00 N ATOM 0 H ASN A 56 -6.152 -9.390 -6.347 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.809 -7.684 -7.695 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -8.118 -9.600 -5.405 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.465 -8.529 -5.738 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.963 -11.844 -7.947 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.167 -11.513 -6.405 1.00 0.00 H new ATOM 907 N TRP A 57 -7.180 -6.596 -4.661 1.00 0.00 N ATOM 908 CA TRP A 57 -7.290 -5.438 -3.781 1.00 0.00 C ATOM 909 C TRP A 57 -6.634 -4.213 -4.408 1.00 0.00 C ATOM 910 O TRP A 57 -7.250 -3.152 -4.513 1.00 0.00 O ATOM 911 CB TRP A 57 -6.647 -5.739 -2.426 1.00 0.00 C ATOM 912 CG TRP A 57 -6.415 -4.514 -1.594 1.00 0.00 C ATOM 913 CD1 TRP A 57 -7.289 -3.945 -0.712 1.00 0.00 C ATOM 914 CD2 TRP A 57 -5.232 -3.707 -1.568 1.00 0.00 C ATOM 915 NE1 TRP A 57 -6.720 -2.833 -0.139 1.00 0.00 N ATOM 916 CE2 TRP A 57 -5.459 -2.666 -0.646 1.00 0.00 C ATOM 917 CE3 TRP A 57 -4.004 -3.764 -2.231 1.00 0.00 C ATOM 918 CZ2 TRP A 57 -4.503 -1.692 -0.375 1.00 0.00 C ATOM 919 CZ3 TRP A 57 -3.055 -2.796 -1.960 1.00 0.00 C ATOM 920 CH2 TRP A 57 -3.309 -1.771 -1.038 1.00 0.00 C ATOM 0 H TRP A 57 -6.583 -7.342 -4.304 1.00 0.00 H new ATOM 0 HA TRP A 57 -8.349 -5.224 -3.634 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -7.285 -6.429 -1.874 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -5.695 -6.245 -2.588 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.281 -4.314 -0.497 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.165 -2.229 0.552 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -3.800 -4.550 -2.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -4.697 -0.901 0.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.102 -2.830 -2.467 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -2.547 -1.029 -0.847 1.00 0.00 H new ATOM 931 N PHE A 58 -5.381 -4.366 -4.825 1.00 0.00 N ATOM 932 CA PHE A 58 -4.642 -3.271 -5.441 1.00 0.00 C ATOM 933 C PHE A 58 -5.486 -2.574 -6.504 1.00 0.00 C ATOM 934 O PHE A 58 -5.364 -1.368 -6.717 1.00 0.00 O ATOM 935 CB PHE A 58 -3.344 -3.790 -6.064 1.00 0.00 C ATOM 936 CG PHE A 58 -2.192 -3.832 -5.102 1.00 0.00 C ATOM 937 CD1 PHE A 58 -1.364 -2.733 -4.944 1.00 0.00 C ATOM 938 CD2 PHE A 58 -1.937 -4.971 -4.355 1.00 0.00 C ATOM 939 CE1 PHE A 58 -0.302 -2.769 -4.060 1.00 0.00 C ATOM 940 CE2 PHE A 58 -0.877 -5.013 -3.469 1.00 0.00 C ATOM 941 CZ PHE A 58 -0.059 -3.910 -3.320 1.00 0.00 C ATOM 0 H PHE A 58 -4.857 -5.238 -4.747 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.400 -2.547 -4.663 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.515 -4.792 -6.458 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.078 -3.156 -6.910 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.550 -1.837 -5.518 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -2.574 -5.836 -4.466 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.337 -1.906 -3.948 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.688 -5.907 -2.894 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.769 -3.940 -2.627 1.00 0.00 H new ATOM 951 N ILE A 59 -6.342 -3.344 -7.169 1.00 0.00 N ATOM 952 CA ILE A 59 -7.207 -2.802 -8.209 1.00 0.00 C ATOM 953 C ILE A 59 -8.233 -1.837 -7.623 1.00 0.00 C ATOM 954 O ILE A 59 -8.152 -0.627 -7.833 1.00 0.00 O ATOM 955 CB ILE A 59 -7.946 -3.921 -8.966 1.00 0.00 C ATOM 956 CG1 ILE A 59 -6.949 -4.796 -9.728 1.00 0.00 C ATOM 957 CG2 ILE A 59 -8.973 -3.327 -9.919 1.00 0.00 C ATOM 958 CD1 ILE A 59 -7.497 -6.156 -10.098 1.00 0.00 C ATOM 0 H ILE A 59 -6.454 -4.345 -7.006 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.564 -2.266 -8.907 1.00 0.00 H new ATOM 0 HB ILE A 59 -8.469 -4.545 -8.241 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.643 -4.277 -10.637 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.054 -4.927 -9.119 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -9.487 -4.130 -10.447 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.698 -2.742 -9.354 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -8.470 -2.683 -10.640 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -6.736 -6.721 -10.636 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.776 -6.694 -9.192 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.375 -6.034 -10.733 1.00 0.00 H new ATOM 970 N ASN A 60 -9.196 -2.381 -6.887 1.00 0.00 N ATOM 971 CA ASN A 60 -10.238 -1.568 -6.269 1.00 0.00 C ATOM 972 C ASN A 60 -9.640 -0.594 -5.258 1.00 0.00 C ATOM 973 O ASN A 60 -10.284 0.375 -4.858 1.00 0.00 O ATOM 974 CB ASN A 60 -11.272 -2.462 -5.583 1.00 0.00 C ATOM 975 CG ASN A 60 -12.456 -1.676 -5.053 1.00 0.00 C ATOM 976 OD1 ASN A 60 -12.684 -1.614 -3.845 1.00 0.00 O ATOM 977 ND2 ASN A 60 -13.216 -1.070 -5.958 1.00 0.00 N ATOM 0 H ASN A 60 -9.277 -3.381 -6.704 1.00 0.00 H new ATOM 0 HA ASN A 60 -10.729 -0.993 -7.054 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -11.625 -3.213 -6.290 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -10.797 -2.997 -4.761 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -14.026 -0.526 -5.662 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -12.989 -1.149 -6.949 1.00 0.00 H new ATOM 984 N ALA A 61 -8.403 -0.859 -4.850 1.00 0.00 N ATOM 985 CA ALA A 61 -7.717 -0.005 -3.888 1.00 0.00 C ATOM 986 C ALA A 61 -7.110 1.215 -4.572 1.00 0.00 C ATOM 987 O ALA A 61 -7.335 2.350 -4.152 1.00 0.00 O ATOM 988 CB ALA A 61 -6.640 -0.793 -3.157 1.00 0.00 C ATOM 0 H ALA A 61 -7.856 -1.658 -5.171 1.00 0.00 H new ATOM 0 HA ALA A 61 -8.451 0.346 -3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.136 -0.143 -2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -7.097 -1.629 -2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.915 -1.172 -3.877 1.00 0.00 H new ATOM 994 N ARG A 62 -6.339 0.973 -5.628 1.00 0.00 N ATOM 995 CA ARG A 62 -5.698 2.053 -6.369 1.00 0.00 C ATOM 996 C ARG A 62 -6.731 2.877 -7.132 1.00 0.00 C ATOM 997 O ARG A 62 -6.390 3.850 -7.804 1.00 0.00 O ATOM 998 CB ARG A 62 -4.662 1.488 -7.341 1.00 0.00 C ATOM 999 CG ARG A 62 -5.204 1.257 -8.742 1.00 0.00 C ATOM 1000 CD ARG A 62 -4.498 0.098 -9.429 1.00 0.00 C ATOM 1001 NE ARG A 62 -4.662 0.139 -10.879 1.00 0.00 N ATOM 1002 CZ ARG A 62 -4.094 1.053 -11.658 1.00 0.00 C ATOM 1003 NH1 ARG A 62 -3.328 1.997 -11.128 1.00 0.00 N ATOM 1004 NH2 ARG A 62 -4.291 1.024 -12.970 1.00 0.00 N ATOM 0 H ARG A 62 -6.143 0.039 -5.989 1.00 0.00 H new ATOM 0 HA ARG A 62 -5.197 2.704 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.816 2.173 -7.396 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.283 0.545 -6.947 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -6.274 1.054 -8.690 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -5.080 2.163 -9.335 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.436 0.124 -9.184 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.891 -0.844 -9.046 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.245 -0.573 -11.318 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.174 2.022 -10.120 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.893 2.698 -11.728 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.879 0.299 -13.382 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.854 1.726 -13.567 1.00 0.00 H new ATOM 1018 N ARG A 63 -7.995 2.480 -7.023 1.00 0.00 N ATOM 1019 CA ARG A 63 -9.077 3.180 -7.704 1.00 0.00 C ATOM 1020 C ARG A 63 -9.673 4.262 -6.808 1.00 0.00 C ATOM 1021 O ARG A 63 -10.206 5.260 -7.294 1.00 0.00 O ATOM 1022 CB ARG A 63 -10.168 2.193 -8.123 1.00 0.00 C ATOM 1023 CG ARG A 63 -9.884 1.496 -9.444 1.00 0.00 C ATOM 1024 CD ARG A 63 -11.038 0.597 -9.859 1.00 0.00 C ATOM 1025 NE ARG A 63 -12.230 1.364 -10.210 1.00 0.00 N ATOM 1026 CZ ARG A 63 -13.141 1.752 -9.324 1.00 0.00 C ATOM 1027 NH1 ARG A 63 -12.997 1.447 -8.042 1.00 0.00 N ATOM 1028 NH2 ARG A 63 -14.199 2.448 -9.721 1.00 0.00 N ATOM 0 H ARG A 63 -8.294 1.677 -6.469 1.00 0.00 H new ATOM 0 HA ARG A 63 -8.665 3.655 -8.594 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.285 1.441 -7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -11.117 2.724 -8.199 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -9.705 2.241 -10.219 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.973 0.904 -9.356 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -10.735 -0.012 -10.711 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -11.275 -0.088 -9.045 1.00 0.00 H new ATOM 0 HE ARG A 63 -12.371 1.616 -11.188 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -12.185 0.913 -7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -13.698 1.747 -7.365 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -14.313 2.685 -10.706 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -14.898 2.746 -9.041 1.00 0.00 H new ATOM 1042 N ARG A 64 -9.579 4.057 -5.498 1.00 0.00 N ATOM 1043 CA ARG A 64 -10.110 5.014 -4.535 1.00 0.00 C ATOM 1044 C ARG A 64 -9.032 5.442 -3.544 1.00 0.00 C ATOM 1045 O ARG A 64 -9.246 6.339 -2.728 1.00 0.00 O ATOM 1046 CB ARG A 64 -11.297 4.408 -3.784 1.00 0.00 C ATOM 1047 CG ARG A 64 -12.355 5.427 -3.394 1.00 0.00 C ATOM 1048 CD ARG A 64 -12.095 5.997 -2.008 1.00 0.00 C ATOM 1049 NE ARG A 64 -13.281 6.642 -1.450 1.00 0.00 N ATOM 1050 CZ ARG A 64 -13.620 7.901 -1.701 1.00 0.00 C ATOM 1051 NH1 ARG A 64 -12.867 8.648 -2.497 1.00 0.00 N ATOM 1052 NH2 ARG A 64 -14.715 8.416 -1.156 1.00 0.00 N ATOM 0 H ARG A 64 -9.140 3.237 -5.080 1.00 0.00 H new ATOM 0 HA ARG A 64 -10.446 5.895 -5.082 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -11.756 3.640 -4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.932 3.913 -2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.369 6.236 -4.124 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.339 4.959 -3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -11.770 5.197 -1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -11.280 6.719 -2.060 1.00 0.00 H new ATOM 0 HE ARG A 64 -13.882 6.095 -0.833 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -12.025 8.256 -2.918 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -13.130 9.615 -2.688 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.297 7.845 -0.544 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -14.974 9.383 -1.349 1.00 0.00 H new ATOM 1066 N ILE A 65 -7.874 4.795 -3.620 1.00 0.00 N ATOM 1067 CA ILE A 65 -6.763 5.109 -2.730 1.00 0.00 C ATOM 1068 C ILE A 65 -5.622 5.778 -3.490 1.00 0.00 C ATOM 1069 O ILE A 65 -4.996 6.715 -2.994 1.00 0.00 O ATOM 1070 CB ILE A 65 -6.228 3.846 -2.030 1.00 0.00 C ATOM 1071 CG1 ILE A 65 -7.377 3.069 -1.385 1.00 0.00 C ATOM 1072 CG2 ILE A 65 -5.184 4.221 -0.989 1.00 0.00 C ATOM 1073 CD1 ILE A 65 -6.948 1.753 -0.774 1.00 0.00 C ATOM 0 H ILE A 65 -7.681 4.050 -4.289 1.00 0.00 H new ATOM 0 HA ILE A 65 -7.147 5.797 -1.976 1.00 0.00 H new ATOM 0 HB ILE A 65 -5.756 3.206 -2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -7.834 3.687 -0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -8.143 2.879 -2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -4.815 3.318 -0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -4.355 4.737 -1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -5.633 4.877 -0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -7.813 1.256 -0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -6.517 1.116 -1.547 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.204 1.937 0.001 1.00 0.00 H new ATOM 1085 N LEU A 66 -5.358 5.291 -4.697 1.00 0.00 N ATOM 1086 CA LEU A 66 -4.293 5.842 -5.528 1.00 0.00 C ATOM 1087 C LEU A 66 -4.417 7.359 -5.637 1.00 0.00 C ATOM 1088 O LEU A 66 -3.448 8.099 -5.468 1.00 0.00 O ATOM 1089 CB LEU A 66 -4.331 5.215 -6.923 1.00 0.00 C ATOM 1090 CG LEU A 66 -3.084 5.418 -7.785 1.00 0.00 C ATOM 1091 CD1 LEU A 66 -1.827 5.330 -6.933 1.00 0.00 C ATOM 1092 CD2 LEU A 66 -3.041 4.396 -8.910 1.00 0.00 C ATOM 0 H LEU A 66 -5.866 4.516 -5.122 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.339 5.606 -5.056 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.502 4.144 -6.813 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.189 5.622 -7.459 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.129 6.413 -8.228 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.950 5.477 -7.563 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.854 6.101 -6.163 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.775 4.349 -6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -2.147 4.556 -9.513 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.019 3.391 -8.488 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.926 4.507 -9.537 1.00 0.00 H new ATOM 1104 N PRO A 67 -5.638 7.834 -5.923 1.00 0.00 N ATOM 1105 CA PRO A 67 -5.918 9.266 -6.058 1.00 0.00 C ATOM 1106 C PRO A 67 -5.839 10.001 -4.724 1.00 0.00 C ATOM 1107 O PRO A 67 -5.709 11.224 -4.685 1.00 0.00 O ATOM 1108 CB PRO A 67 -7.349 9.298 -6.601 1.00 0.00 C ATOM 1109 CG PRO A 67 -7.956 8.016 -6.146 1.00 0.00 C ATOM 1110 CD PRO A 67 -6.839 7.009 -6.138 1.00 0.00 C ATOM 0 HA PRO A 67 -5.192 9.764 -6.700 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.900 10.156 -6.215 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.358 9.376 -7.688 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.393 8.122 -5.153 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.758 7.704 -6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.968 6.272 -5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.786 6.460 -7.078 1.00 0.00 H new ATOM 1118 N ASP A 68 -5.916 9.246 -3.633 1.00 0.00 N ATOM 1119 CA ASP A 68 -5.851 9.825 -2.296 1.00 0.00 C ATOM 1120 C ASP A 68 -4.405 10.094 -1.891 1.00 0.00 C ATOM 1121 O ASP A 68 -4.069 11.190 -1.443 1.00 0.00 O ATOM 1122 CB ASP A 68 -6.514 8.894 -1.281 1.00 0.00 C ATOM 1123 CG ASP A 68 -8.027 8.979 -1.319 1.00 0.00 C ATOM 1124 OD1 ASP A 68 -8.587 9.113 -2.428 1.00 0.00 O ATOM 1125 OD2 ASP A 68 -8.652 8.912 -0.240 1.00 0.00 O ATOM 0 H ASP A 68 -6.023 8.232 -3.648 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.388 10.774 -2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.206 7.867 -1.479 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -6.164 9.145 -0.280 1.00 0.00 H new