USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 288 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.25) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -3.86! C(o=-3.9!,f=-3.4!) USER MOD Single : A 37 SER OG : rot 64:sc= 0.914 USER MOD Single : A 40 CYS SG : rot 180:sc= -1.15 USER MOD Single : A 42 CYS SG : rot 180:sc= 0.00582 USER MOD Single : A 43 LYS NZ :NH3+ -167:sc= -3.57! (180deg=-3.87!) USER MOD Single : A 45 ASN : amide:sc= -6.89! C(o=-6.9!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.569 -19.253 3.249 1.00 0.00 N ATOM 192 CA TYR A 13 -3.592 -17.794 3.280 1.00 0.00 C ATOM 193 C TYR A 13 -3.205 -17.217 1.921 1.00 0.00 C ATOM 194 O TYR A 13 -2.596 -16.152 1.844 1.00 0.00 O ATOM 195 CB TYR A 13 -2.616 -17.285 4.343 1.00 0.00 C ATOM 196 CG TYR A 13 -2.947 -17.911 5.676 1.00 0.00 C ATOM 197 CD1 TYR A 13 -4.091 -17.506 6.374 1.00 0.00 C ATOM 198 CD2 TYR A 13 -2.108 -18.895 6.215 1.00 0.00 C ATOM 199 CE1 TYR A 13 -4.396 -18.084 7.611 1.00 0.00 C ATOM 200 CE2 TYR A 13 -2.414 -19.472 7.452 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.558 -19.068 8.151 1.00 0.00 C ATOM 202 OH TYR A 13 -3.857 -19.635 9.371 1.00 0.00 O ATOM 0 HA TYR A 13 -4.605 -17.471 3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.593 -17.530 4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.675 -16.199 4.415 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.738 -16.748 5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.226 -19.208 5.676 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.278 -17.771 8.150 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.767 -20.230 7.868 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.174 -20.300 9.599 1.00 0.00 H new ATOM 212 N GLN A 14 -3.556 -17.926 0.856 1.00 0.00 N ATOM 213 CA GLN A 14 -3.227 -17.474 -0.493 1.00 0.00 C ATOM 214 C GLN A 14 -3.675 -16.030 -0.712 1.00 0.00 C ATOM 215 O GLN A 14 -2.888 -15.186 -1.142 1.00 0.00 O ATOM 216 CB GLN A 14 -3.913 -18.380 -1.522 1.00 0.00 C ATOM 217 CG GLN A 14 -3.387 -18.073 -2.927 1.00 0.00 C ATOM 218 CD GLN A 14 -1.930 -18.504 -3.049 1.00 0.00 C ATOM 219 OE1 GLN A 14 -1.593 -19.650 -2.752 1.00 0.00 O ATOM 220 NE2 GLN A 14 -1.040 -17.647 -3.471 1.00 0.00 N ATOM 0 H GLN A 14 -4.064 -18.809 0.897 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.145 -17.524 -0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.729 -19.426 -1.277 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.992 -18.230 -1.488 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.991 -18.592 -3.671 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.477 -17.006 -3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.322 -16.698 -3.716 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.063 -17.927 -3.555 1.00 0.00 H new ATOM 229 N SER A 15 -4.940 -15.753 -0.420 1.00 0.00 N ATOM 230 CA SER A 15 -5.476 -14.407 -0.600 1.00 0.00 C ATOM 231 C SER A 15 -5.167 -13.518 0.604 1.00 0.00 C ATOM 232 O SER A 15 -5.021 -12.303 0.466 1.00 0.00 O ATOM 233 CB SER A 15 -6.990 -14.476 -0.802 1.00 0.00 C ATOM 234 OG SER A 15 -7.608 -14.882 0.412 1.00 0.00 O ATOM 0 H SER A 15 -5.609 -16.434 -0.061 1.00 0.00 H new ATOM 0 HA SER A 15 -5.001 -13.972 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.372 -13.503 -1.110 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.230 -15.180 -1.599 1.00 0.00 H new ATOM 0 HG SER A 15 -8.579 -14.926 0.286 1.00 0.00 H new ATOM 240 N LEU A 16 -5.084 -14.123 1.780 1.00 0.00 N ATOM 241 CA LEU A 16 -4.809 -13.368 3.000 1.00 0.00 C ATOM 242 C LEU A 16 -3.314 -13.104 3.168 1.00 0.00 C ATOM 243 O LEU A 16 -2.900 -12.432 4.113 1.00 0.00 O ATOM 244 CB LEU A 16 -5.338 -14.133 4.218 1.00 0.00 C ATOM 245 CG LEU A 16 -5.627 -13.150 5.355 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.058 -12.626 5.225 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.469 -13.866 6.697 1.00 0.00 C ATOM 0 H LEU A 16 -5.202 -15.127 1.918 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.317 -12.407 2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.245 -14.676 3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.606 -14.874 4.541 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.928 -12.316 5.301 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.264 -11.926 6.035 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.174 -12.118 4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.757 -13.460 5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.674 -13.168 7.508 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.170 -14.699 6.749 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.450 -14.242 6.791 1.00 0.00 H new ATOM 259 N GLN A 17 -2.505 -13.636 2.259 1.00 0.00 N ATOM 260 CA GLN A 17 -1.060 -13.445 2.343 1.00 0.00 C ATOM 261 C GLN A 17 -0.656 -12.049 1.860 1.00 0.00 C ATOM 262 O GLN A 17 0.157 -11.377 2.498 1.00 0.00 O ATOM 263 CB GLN A 17 -0.338 -14.514 1.513 1.00 0.00 C ATOM 264 CG GLN A 17 1.117 -14.101 1.280 1.00 0.00 C ATOM 265 CD GLN A 17 1.716 -13.539 2.564 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.598 -14.151 3.625 1.00 0.00 O ATOM 267 NE2 GLN A 17 2.354 -12.402 2.532 1.00 0.00 N ATOM 0 H GLN A 17 -2.818 -14.195 1.466 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.768 -13.541 3.389 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.374 -15.473 2.030 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.844 -14.647 0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.698 -14.961 0.945 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.168 -13.353 0.488 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.451 -11.896 1.652 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.756 -12.019 3.387 1.00 0.00 H new ATOM 276 N ILE A 18 -1.216 -11.621 0.731 1.00 0.00 N ATOM 277 CA ILE A 18 -0.890 -10.306 0.178 1.00 0.00 C ATOM 278 C ILE A 18 -1.977 -9.283 0.512 1.00 0.00 C ATOM 279 O ILE A 18 -1.842 -8.100 0.202 1.00 0.00 O ATOM 280 CB ILE A 18 -0.738 -10.392 -1.347 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.442 -11.309 -1.735 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.525 -8.991 -1.928 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.774 -10.827 -1.127 1.00 0.00 C ATOM 0 H ILE A 18 -1.890 -12.157 0.185 1.00 0.00 H new ATOM 0 HA ILE A 18 0.050 -9.984 0.626 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.652 -10.820 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.237 -12.325 -1.398 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.531 -11.345 -2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.418 -9.059 -3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.382 -8.363 -1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.377 -8.553 -1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.576 -11.502 -1.426 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.994 -9.821 -1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.695 -10.817 -0.040 1.00 0.00 H new ATOM 295 N GLY A 19 -3.057 -9.745 1.134 1.00 0.00 N ATOM 296 CA GLY A 19 -4.164 -8.858 1.490 1.00 0.00 C ATOM 297 C GLY A 19 -3.681 -7.608 2.225 1.00 0.00 C ATOM 298 O GLY A 19 -3.233 -6.642 1.602 1.00 0.00 O ATOM 0 H GLY A 19 -3.191 -10.720 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.698 -8.564 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.873 -9.397 2.118 1.00 0.00 H new ATOM 302 N GLY A 20 -3.801 -7.632 3.550 1.00 0.00 N ATOM 303 CA GLY A 20 -3.398 -6.500 4.382 1.00 0.00 C ATOM 304 C GLY A 20 -2.154 -5.807 3.838 1.00 0.00 C ATOM 305 O GLY A 20 -1.969 -4.607 4.038 1.00 0.00 O ATOM 0 H GLY A 20 -4.175 -8.425 4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.217 -5.783 4.440 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.205 -6.847 5.397 1.00 0.00 H new ATOM 309 N LEU A 21 -1.300 -6.562 3.159 1.00 0.00 N ATOM 310 CA LEU A 21 -0.076 -5.994 2.604 1.00 0.00 C ATOM 311 C LEU A 21 -0.391 -4.915 1.570 1.00 0.00 C ATOM 312 O LEU A 21 0.130 -3.801 1.643 1.00 0.00 O ATOM 313 CB LEU A 21 0.750 -7.101 1.949 1.00 0.00 C ATOM 314 CG LEU A 21 1.952 -7.436 2.834 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.465 -7.884 4.212 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.758 -8.567 2.191 1.00 0.00 C ATOM 0 H LEU A 21 -1.429 -7.558 2.980 1.00 0.00 H new ATOM 0 HA LEU A 21 0.490 -5.538 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.135 -7.989 1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.089 -6.781 0.964 1.00 0.00 H new ATOM 0 HG LEU A 21 2.580 -6.552 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.323 -8.122 4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.889 -7.082 4.673 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.836 -8.768 4.106 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.615 -8.807 2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.127 -9.449 2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.107 -8.252 1.208 1.00 0.00 H new ATOM 328 N VAL A 22 -1.244 -5.248 0.607 1.00 0.00 N ATOM 329 CA VAL A 22 -1.610 -4.294 -0.434 1.00 0.00 C ATOM 330 C VAL A 22 -2.461 -3.162 0.134 1.00 0.00 C ATOM 331 O VAL A 22 -2.185 -1.986 -0.105 1.00 0.00 O ATOM 332 CB VAL A 22 -2.388 -5.005 -1.542 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.183 -3.980 -2.351 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.409 -5.728 -2.468 1.00 0.00 C ATOM 0 H VAL A 22 -1.691 -6.161 0.525 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.692 -3.870 -0.841 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.073 -5.726 -1.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.736 -4.489 -3.140 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.882 -3.461 -1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.499 -3.258 -2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.963 -6.235 -3.258 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.725 -5.004 -2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.840 -6.461 -1.896 1.00 0.00 H new ATOM 344 N ILE A 23 -3.498 -3.521 0.883 1.00 0.00 N ATOM 345 CA ILE A 23 -4.383 -2.518 1.470 1.00 0.00 C ATOM 346 C ILE A 23 -3.604 -1.563 2.370 1.00 0.00 C ATOM 347 O ILE A 23 -3.776 -0.345 2.297 1.00 0.00 O ATOM 348 CB ILE A 23 -5.475 -3.210 2.291 1.00 0.00 C ATOM 349 CG1 ILE A 23 -6.276 -4.147 1.383 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.410 -2.160 2.898 1.00 0.00 C ATOM 351 CD1 ILE A 23 -7.156 -5.064 2.238 1.00 0.00 C ATOM 0 H ILE A 23 -3.746 -4.487 1.097 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.834 -1.945 0.660 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.014 -3.786 3.094 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.895 -3.566 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.599 -4.743 0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.185 -2.657 3.481 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.839 -1.495 3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.872 -1.580 2.100 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.725 -5.730 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.527 -5.655 2.903 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.843 -4.460 2.831 1.00 0.00 H new ATOM 363 N ALA A 24 -2.751 -2.124 3.220 1.00 0.00 N ATOM 364 CA ALA A 24 -1.955 -1.317 4.139 1.00 0.00 C ATOM 365 C ALA A 24 -1.120 -0.289 3.381 1.00 0.00 C ATOM 366 O ALA A 24 -1.062 0.881 3.763 1.00 0.00 O ATOM 367 CB ALA A 24 -1.029 -2.224 4.955 1.00 0.00 C ATOM 0 H ALA A 24 -2.593 -3.129 3.292 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.636 -0.788 4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.436 -1.617 5.640 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.626 -2.936 5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.364 -2.765 4.282 1.00 0.00 H new ATOM 373 N GLY A 25 -0.475 -0.733 2.311 1.00 0.00 N ATOM 374 CA GLY A 25 0.356 0.156 1.509 1.00 0.00 C ATOM 375 C GLY A 25 -0.463 1.293 0.904 1.00 0.00 C ATOM 376 O GLY A 25 0.028 2.410 0.759 1.00 0.00 O ATOM 0 H GLY A 25 -0.510 -1.697 1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.152 0.569 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.835 -0.413 0.712 1.00 0.00 H new ATOM 380 N ILE A 26 -1.706 1.000 0.532 1.00 0.00 N ATOM 381 CA ILE A 26 -2.565 2.010 -0.078 1.00 0.00 C ATOM 382 C ILE A 26 -2.875 3.156 0.887 1.00 0.00 C ATOM 383 O ILE A 26 -2.823 4.324 0.503 1.00 0.00 O ATOM 384 CB ILE A 26 -3.872 1.368 -0.543 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.589 0.457 -1.740 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.860 2.460 -0.956 1.00 0.00 C ATOM 387 CD1 ILE A 26 -4.816 -0.412 -2.023 1.00 0.00 C ATOM 0 H ILE A 26 -2.137 0.082 0.641 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.028 2.426 -0.931 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.300 0.782 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.345 1.057 -2.617 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.724 -0.173 -1.534 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.792 2.001 -1.287 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.059 3.111 -0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.435 3.047 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.614 -1.060 -2.875 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.039 -1.022 -1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.670 0.227 -2.248 1.00 0.00 H new ATOM 399 N LEU A 27 -3.201 2.826 2.135 1.00 0.00 N ATOM 400 CA LEU A 27 -3.521 3.859 3.122 1.00 0.00 C ATOM 401 C LEU A 27 -2.309 4.750 3.388 1.00 0.00 C ATOM 402 O LEU A 27 -2.417 5.975 3.391 1.00 0.00 O ATOM 403 CB LEU A 27 -3.977 3.209 4.432 1.00 0.00 C ATOM 404 CG LEU A 27 -5.106 2.209 4.151 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.565 1.564 5.462 1.00 0.00 C ATOM 406 CD2 LEU A 27 -6.288 2.933 3.504 1.00 0.00 C ATOM 0 H LEU A 27 -3.251 1.869 2.484 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.326 4.475 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.138 2.700 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.321 3.974 5.128 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.737 1.437 3.475 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.367 0.855 5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.727 1.041 5.923 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.928 2.336 6.140 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.088 2.219 3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.652 3.709 4.178 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.967 3.388 2.567 1.00 0.00 H new ATOM 418 N PHE A 28 -1.162 4.122 3.609 1.00 0.00 N ATOM 419 CA PHE A 28 0.079 4.840 3.874 1.00 0.00 C ATOM 420 C PHE A 28 0.528 5.622 2.641 1.00 0.00 C ATOM 421 O PHE A 28 1.010 6.749 2.751 1.00 0.00 O ATOM 422 CB PHE A 28 1.163 3.835 4.267 1.00 0.00 C ATOM 423 CG PHE A 28 2.413 4.568 4.678 1.00 0.00 C ATOM 424 CD1 PHE A 28 3.374 4.901 3.717 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.618 4.907 6.021 1.00 0.00 C ATOM 426 CE1 PHE A 28 4.538 5.576 4.097 1.00 0.00 C ATOM 427 CE2 PHE A 28 3.783 5.584 6.402 1.00 0.00 C ATOM 428 CZ PHE A 28 4.744 5.917 5.440 1.00 0.00 C ATOM 0 H PHE A 28 -1.065 3.107 3.610 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.089 5.547 4.686 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.811 3.209 5.087 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.378 3.172 3.429 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.217 4.637 2.682 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.878 4.646 6.763 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.279 5.835 3.355 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.940 5.849 7.437 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.644 6.437 5.733 1.00 0.00 H new ATOM 438 N ILE A 29 0.357 5.018 1.468 1.00 0.00 N ATOM 439 CA ILE A 29 0.736 5.668 0.218 1.00 0.00 C ATOM 440 C ILE A 29 -0.122 6.903 0.030 1.00 0.00 C ATOM 441 O ILE A 29 0.369 7.974 -0.324 1.00 0.00 O ATOM 442 CB ILE A 29 0.554 4.717 -0.966 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.770 3.792 -1.063 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.426 5.530 -2.256 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.463 2.636 -2.018 1.00 0.00 C ATOM 0 H ILE A 29 -0.039 4.085 1.357 1.00 0.00 H new ATOM 0 HA ILE A 29 1.788 5.949 0.264 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.347 4.121 -0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.636 4.350 -1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.024 3.404 -0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.296 4.854 -3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.437 6.192 -2.185 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.328 6.125 -2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.330 1.979 -2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.609 2.072 -1.644 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.231 3.032 -3.006 1.00 0.00 H new ATOM 457 N LEU A 30 -1.397 6.758 0.352 1.00 0.00 N ATOM 458 CA LEU A 30 -2.308 7.866 0.309 1.00 0.00 C ATOM 459 C LEU A 30 -1.811 8.814 1.356 1.00 0.00 C ATOM 460 O LEU A 30 -1.906 10.027 1.235 1.00 0.00 O ATOM 461 CB LEU A 30 -3.741 7.419 0.619 1.00 0.00 C ATOM 462 CG LEU A 30 -4.562 7.369 -0.674 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.809 6.511 -0.458 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.986 8.787 -1.066 1.00 0.00 C ATOM 0 H LEU A 30 -1.816 5.876 0.646 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.342 8.323 -0.680 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.731 6.437 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.202 8.109 1.326 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.955 6.935 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.391 6.477 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.511 5.500 -0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.415 6.943 0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.570 8.751 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.591 9.219 -0.269 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.100 9.402 -1.223 1.00 0.00 H new ATOM 476 N GLY A 31 -1.278 8.201 2.405 1.00 0.00 N ATOM 477 CA GLY A 31 -0.740 8.955 3.535 1.00 0.00 C ATOM 478 C GLY A 31 0.347 9.939 3.093 1.00 0.00 C ATOM 479 O GLY A 31 0.290 11.124 3.419 1.00 0.00 O ATOM 0 H GLY A 31 -1.206 7.188 2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.546 9.500 4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.328 8.264 4.271 1.00 0.00 H new ATOM 483 N ILE A 32 1.345 9.443 2.360 1.00 0.00 N ATOM 484 CA ILE A 32 2.439 10.301 1.903 1.00 0.00 C ATOM 485 C ILE A 32 1.945 11.348 0.907 1.00 0.00 C ATOM 486 O ILE A 32 2.306 12.520 1.003 1.00 0.00 O ATOM 487 CB ILE A 32 3.537 9.456 1.240 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.968 8.308 2.170 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.747 10.338 0.922 1.00 0.00 C ATOM 490 CD1 ILE A 32 4.342 8.841 3.561 1.00 0.00 C ATOM 0 H ILE A 32 1.419 8.467 2.074 1.00 0.00 H new ATOM 0 HA ILE A 32 2.843 10.812 2.777 1.00 0.00 H new ATOM 0 HB ILE A 32 3.141 9.032 0.317 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.159 7.583 2.259 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.819 7.783 1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.524 9.735 0.452 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.447 11.136 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.133 10.772 1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.643 8.011 4.200 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.168 9.547 3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.481 9.344 4.001 1.00 0.00 H new ATOM 502 N LEU A 33 1.121 10.928 -0.047 1.00 0.00 N ATOM 503 CA LEU A 33 0.596 11.859 -1.041 1.00 0.00 C ATOM 504 C LEU A 33 -0.271 12.910 -0.366 1.00 0.00 C ATOM 505 O LEU A 33 -0.174 14.099 -0.664 1.00 0.00 O ATOM 506 CB LEU A 33 -0.232 11.104 -2.085 1.00 0.00 C ATOM 507 CG LEU A 33 0.643 10.066 -2.797 1.00 0.00 C ATOM 508 CD1 LEU A 33 -0.217 9.260 -3.773 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.768 10.764 -3.573 1.00 0.00 C ATOM 0 H LEU A 33 0.805 9.964 -0.154 1.00 0.00 H new ATOM 0 HA LEU A 33 1.434 12.350 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.077 10.611 -1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.643 11.805 -2.811 1.00 0.00 H new ATOM 0 HG LEU A 33 1.081 9.402 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.404 8.521 -4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.011 8.752 -3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.657 9.932 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.383 10.016 -4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.336 11.435 -4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.386 11.337 -2.882 1.00 0.00 H new ATOM 521 N ILE A 34 -1.118 12.455 0.546 1.00 0.00 N ATOM 522 CA ILE A 34 -2.014 13.354 1.274 1.00 0.00 C ATOM 523 C ILE A 34 -1.230 14.390 2.079 1.00 0.00 C ATOM 524 O ILE A 34 -1.540 15.580 2.041 1.00 0.00 O ATOM 525 CB ILE A 34 -2.903 12.556 2.230 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.033 11.888 1.442 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.502 13.497 3.278 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.655 10.774 2.287 1.00 0.00 C ATOM 0 H ILE A 34 -1.207 11.472 0.802 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.628 13.871 0.536 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.305 11.792 2.726 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.791 12.625 1.178 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.647 11.479 0.508 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.135 12.928 3.959 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.699 13.972 3.841 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.099 14.262 2.781 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.460 10.298 1.726 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.894 10.033 2.529 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.056 11.197 3.208 1.00 0.00 H new ATOM 540 N VAL A 35 -0.225 13.929 2.820 1.00 0.00 N ATOM 541 CA VAL A 35 0.578 14.831 3.643 1.00 0.00 C ATOM 542 C VAL A 35 1.201 15.939 2.799 1.00 0.00 C ATOM 543 O VAL A 35 1.057 17.122 3.110 1.00 0.00 O ATOM 544 CB VAL A 35 1.689 14.047 4.341 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.711 15.023 4.928 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.089 13.202 5.466 1.00 0.00 C ATOM 0 H VAL A 35 0.051 12.948 2.868 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.080 15.285 4.384 1.00 0.00 H new ATOM 0 HB VAL A 35 2.181 13.395 3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.503 14.464 5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.140 15.626 4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.219 15.675 5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.882 12.643 5.964 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.597 13.854 6.188 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.361 12.506 5.050 1.00 0.00 H new ATOM 556 N LEU A 36 1.891 15.549 1.735 1.00 0.00 N ATOM 557 CA LEU A 36 2.532 16.522 0.857 1.00 0.00 C ATOM 558 C LEU A 36 1.487 17.370 0.135 1.00 0.00 C ATOM 559 O LEU A 36 1.710 18.550 -0.134 1.00 0.00 O ATOM 560 CB LEU A 36 3.409 15.797 -0.170 1.00 0.00 C ATOM 561 CG LEU A 36 4.443 14.924 0.551 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.276 14.162 -0.481 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.374 15.801 1.398 1.00 0.00 C ATOM 0 H LEU A 36 2.021 14.575 1.460 1.00 0.00 H new ATOM 0 HA LEU A 36 3.152 17.180 1.466 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.789 15.180 -0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.914 16.523 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 36 3.921 14.221 1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.011 13.541 0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.622 13.529 -1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.789 14.872 -1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.105 15.171 1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.892 16.510 0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.787 16.345 2.138 1.00 0.00 H new ATOM 575 N SER A 37 0.351 16.758 -0.179 1.00 0.00 N ATOM 576 CA SER A 37 -0.723 17.459 -0.877 1.00 0.00 C ATOM 577 C SER A 37 -1.245 18.634 -0.054 1.00 0.00 C ATOM 578 O SER A 37 -1.604 19.674 -0.604 1.00 0.00 O ATOM 579 CB SER A 37 -1.871 16.493 -1.163 1.00 0.00 C ATOM 580 OG SER A 37 -1.436 15.506 -2.088 1.00 0.00 O ATOM 0 H SER A 37 0.149 15.782 0.037 1.00 0.00 H new ATOM 0 HA SER A 37 -0.319 17.846 -1.813 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.202 16.020 -0.238 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.725 17.035 -1.568 1.00 0.00 H new ATOM 0 HG SER A 37 -0.717 14.975 -1.686 1.00 0.00 H new ATOM 586 N ARG A 38 -1.299 18.459 1.261 1.00 0.00 N ATOM 587 CA ARG A 38 -1.794 19.513 2.140 1.00 0.00 C ATOM 588 C ARG A 38 -0.983 20.792 1.963 1.00 0.00 C ATOM 589 O ARG A 38 -1.526 21.896 2.010 1.00 0.00 O ATOM 590 CB ARG A 38 -1.715 19.057 3.599 1.00 0.00 C ATOM 591 CG ARG A 38 -2.610 17.832 3.807 1.00 0.00 C ATOM 592 CD ARG A 38 -3.589 18.105 4.949 1.00 0.00 C ATOM 593 NE ARG A 38 -4.351 16.902 5.265 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.290 16.912 6.205 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.543 18.009 6.865 1.00 0.00 N ATOM 596 NH2 ARG A 38 -5.960 15.822 6.470 1.00 0.00 N ATOM 0 H ARG A 38 -1.009 17.606 1.739 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.832 19.717 1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.685 18.815 3.859 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.029 19.865 4.260 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.156 17.608 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.001 16.958 4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.044 18.440 5.831 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.268 18.910 4.669 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.160 16.039 4.756 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.020 18.860 6.659 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.264 18.015 7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.762 14.964 5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.681 15.829 7.192 1.00 0.00 H new ATOM 610 N ARG A 39 0.319 20.636 1.758 1.00 0.00 N ATOM 611 CA ARG A 39 1.195 21.787 1.576 1.00 0.00 C ATOM 612 C ARG A 39 0.755 22.611 0.369 1.00 0.00 C ATOM 613 O ARG A 39 0.989 23.818 0.311 1.00 0.00 O ATOM 614 CB ARG A 39 2.637 21.319 1.382 1.00 0.00 C ATOM 615 CG ARG A 39 3.592 22.484 1.652 1.00 0.00 C ATOM 616 CD ARG A 39 5.032 22.025 1.434 1.00 0.00 C ATOM 617 NE ARG A 39 5.964 23.035 1.923 1.00 0.00 N ATOM 618 CZ ARG A 39 7.276 22.835 1.886 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.752 21.720 1.404 1.00 0.00 N ATOM 620 NH2 ARG A 39 8.090 23.755 2.329 1.00 0.00 N ATOM 0 H ARG A 39 0.789 19.732 1.714 1.00 0.00 H new ATOM 0 HA ARG A 39 1.134 22.412 2.467 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.856 20.491 2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.777 20.948 0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.361 23.318 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.464 22.843 2.673 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.203 21.081 1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.206 21.842 0.374 1.00 0.00 H new ATOM 0 HE ARG A 39 5.601 23.911 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.116 21.002 1.056 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.760 21.566 1.375 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.718 24.628 2.704 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.098 23.601 2.300 1.00 0.00 H new ATOM 634 N CYS A 40 0.121 21.949 -0.595 1.00 0.00 N ATOM 635 CA CYS A 40 -0.343 22.627 -1.800 1.00 0.00 C ATOM 636 C CYS A 40 -1.344 23.728 -1.457 1.00 0.00 C ATOM 637 O CYS A 40 -1.265 24.836 -1.987 1.00 0.00 O ATOM 638 CB CYS A 40 -0.997 21.619 -2.746 1.00 0.00 C ATOM 639 SG CYS A 40 0.122 20.219 -3.003 1.00 0.00 S ATOM 0 H CYS A 40 -0.082 20.950 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 40 0.520 23.081 -2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.942 21.271 -2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.227 22.095 -3.699 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.434 19.361 -3.805 1.00 0.00 H new ATOM 645 N ARG A 41 -2.284 23.417 -0.570 1.00 0.00 N ATOM 646 CA ARG A 41 -3.295 24.393 -0.172 1.00 0.00 C ATOM 647 C ARG A 41 -2.636 25.651 0.381 1.00 0.00 C ATOM 648 O ARG A 41 -3.068 26.768 0.092 1.00 0.00 O ATOM 649 CB ARG A 41 -4.219 23.793 0.892 1.00 0.00 C ATOM 650 CG ARG A 41 -5.361 24.770 1.187 1.00 0.00 C ATOM 651 CD ARG A 41 -6.317 24.149 2.207 1.00 0.00 C ATOM 652 NE ARG A 41 -7.416 25.065 2.491 1.00 0.00 N ATOM 653 CZ ARG A 41 -8.400 24.726 3.319 1.00 0.00 C ATOM 654 NH1 ARG A 41 -8.396 23.553 3.892 1.00 0.00 N ATOM 655 NH2 ARG A 41 -9.370 25.566 3.558 1.00 0.00 N ATOM 0 H ARG A 41 -2.368 22.507 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.880 24.656 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.621 22.841 0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.657 23.588 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.960 25.708 1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.897 25.007 0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.709 23.207 1.822 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.779 23.918 3.127 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.430 25.983 2.046 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.638 22.896 3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.151 23.293 4.527 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.373 26.482 3.110 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.125 25.306 4.193 1.00 0.00 H new ATOM 669 N CYS A 42 -1.592 25.463 1.180 1.00 0.00 N ATOM 670 CA CYS A 42 -0.884 26.591 1.771 1.00 0.00 C ATOM 671 C CYS A 42 0.021 27.264 0.741 1.00 0.00 C ATOM 672 O CYS A 42 0.175 28.486 0.743 1.00 0.00 O ATOM 673 CB CYS A 42 -0.047 26.114 2.962 1.00 0.00 C ATOM 674 SG CYS A 42 -0.602 24.466 3.474 1.00 0.00 S ATOM 0 H CYS A 42 -1.220 24.547 1.432 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.621 27.318 2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.008 26.085 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.143 26.815 3.791 1.00 0.00 H new ATOM 0 HG CYS A 42 0.111 24.062 4.483 1.00 0.00 H new ATOM 680 N LYS A 43 0.619 26.460 -0.136 1.00 0.00 N ATOM 681 CA LYS A 43 1.512 26.990 -1.165 1.00 0.00 C ATOM 682 C LYS A 43 0.731 27.634 -2.306 1.00 0.00 C ATOM 683 O LYS A 43 1.221 28.558 -2.956 1.00 0.00 O ATOM 684 CB LYS A 43 2.376 25.865 -1.738 1.00 0.00 C ATOM 685 CG LYS A 43 3.657 25.719 -0.915 1.00 0.00 C ATOM 686 CD LYS A 43 4.496 24.576 -1.490 1.00 0.00 C ATOM 687 CE LYS A 43 5.881 24.577 -0.840 1.00 0.00 C ATOM 688 NZ LYS A 43 6.546 23.266 -1.092 1.00 0.00 N ATOM 0 H LYS A 43 0.503 25.447 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 43 2.138 27.748 -0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.820 24.928 -1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.624 26.079 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.225 26.649 -0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.413 25.518 0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.000 23.622 -1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.590 24.689 -2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.485 25.388 -1.246 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.792 24.752 0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.380 23.176 -0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.880 22.494 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.842 23.212 -2.088 1.00 0.00 H new ATOM 702 N PHE A 44 -0.471 27.132 -2.566 1.00 0.00 N ATOM 703 CA PHE A 44 -1.283 27.665 -3.656 1.00 0.00 C ATOM 704 C PHE A 44 -1.697 29.110 -3.394 1.00 0.00 C ATOM 705 O PHE A 44 -1.548 29.969 -4.261 1.00 0.00 O ATOM 706 CB PHE A 44 -2.535 26.806 -3.829 1.00 0.00 C ATOM 707 CG PHE A 44 -3.528 27.542 -4.698 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.261 27.731 -6.060 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.711 28.045 -4.140 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.179 28.419 -6.864 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.625 28.734 -4.943 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.359 28.921 -6.305 1.00 0.00 C ATOM 0 H PHE A 44 -0.901 26.367 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.680 27.643 -4.564 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.274 25.850 -4.284 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.977 26.587 -2.857 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.348 27.347 -6.490 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.917 27.900 -3.090 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.976 28.562 -7.915 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.536 29.122 -4.513 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.066 29.453 -6.925 1.00 0.00 H new ATOM 722 N ASN A 45 -2.208 29.376 -2.198 1.00 0.00 N ATOM 723 CA ASN A 45 -2.635 30.729 -1.847 1.00 0.00 C ATOM 724 C ASN A 45 -2.387 31.004 -0.369 1.00 0.00 C ATOM 725 O ASN A 45 -3.272 30.811 0.464 1.00 0.00 O ATOM 726 CB ASN A 45 -4.128 30.908 -2.149 1.00 0.00 C ATOM 727 CG ASN A 45 -4.350 31.235 -3.626 1.00 0.00 C ATOM 728 OD1 ASN A 45 -3.395 31.446 -4.374 1.00 0.00 O ATOM 729 ND2 ASN A 45 -5.567 31.292 -4.092 1.00 0.00 N ATOM 0 H ASN A 45 -2.337 28.683 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.054 31.433 -2.444 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.668 29.997 -1.889 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.535 31.708 -1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.727 31.511 -5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.359 31.117 -3.473 1.00 0.00 H new