USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=5 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= -0.0995 K(o=-0.1,f=-0.66) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0554 X(o=-0.055,f=-0.47) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot -92:sc= -1.37! USER MOD Single : A 42 CYS SG : rot 180:sc= 0.0579 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -4.044 -18.444 4.026 1.00 0.00 N ATOM 192 CA TYR A 13 -4.037 -16.984 4.054 1.00 0.00 C ATOM 193 C TYR A 13 -3.605 -16.425 2.699 1.00 0.00 C ATOM 194 O TYR A 13 -3.010 -15.350 2.621 1.00 0.00 O ATOM 195 CB TYR A 13 -3.075 -16.491 5.139 1.00 0.00 C ATOM 196 CG TYR A 13 -3.557 -16.953 6.497 1.00 0.00 C ATOM 197 CD1 TYR A 13 -3.450 -18.301 6.858 1.00 0.00 C ATOM 198 CD2 TYR A 13 -4.110 -16.032 7.395 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.896 -18.728 8.116 1.00 0.00 C ATOM 200 CE2 TYR A 13 -4.557 -16.459 8.652 1.00 0.00 C ATOM 201 CZ TYR A 13 -4.451 -17.806 9.012 1.00 0.00 C ATOM 202 OH TYR A 13 -4.888 -18.228 10.252 1.00 0.00 O ATOM 0 HA TYR A 13 -5.046 -16.636 4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.072 -16.873 4.950 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.012 -15.403 5.116 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.023 -19.013 6.167 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.192 -14.991 7.118 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.812 -19.768 8.394 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.984 -15.747 9.343 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.245 -17.464 10.751 1.00 0.00 H new ATOM 212 N GLN A 14 -3.899 -17.165 1.638 1.00 0.00 N ATOM 213 CA GLN A 14 -3.525 -16.743 0.291 1.00 0.00 C ATOM 214 C GLN A 14 -3.991 -15.317 0.002 1.00 0.00 C ATOM 215 O GLN A 14 -3.209 -14.483 -0.455 1.00 0.00 O ATOM 216 CB GLN A 14 -4.143 -17.692 -0.737 1.00 0.00 C ATOM 217 CG GLN A 14 -3.613 -19.109 -0.509 1.00 0.00 C ATOM 218 CD GLN A 14 -2.145 -19.187 -0.910 1.00 0.00 C ATOM 219 OE1 GLN A 14 -1.758 -18.664 -1.956 1.00 0.00 O ATOM 220 NE2 GLN A 14 -1.299 -19.812 -0.138 1.00 0.00 N ATOM 0 H GLN A 14 -4.393 -18.056 1.681 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.438 -16.770 0.222 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.230 -17.681 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.900 -17.360 -1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.727 -19.385 0.539 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.196 -19.822 -1.091 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.622 -20.244 0.728 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.315 -19.868 -0.400 1.00 0.00 H new ATOM 229 N SER A 15 -5.265 -15.044 0.256 1.00 0.00 N ATOM 230 CA SER A 15 -5.812 -13.715 0.002 1.00 0.00 C ATOM 231 C SER A 15 -5.535 -12.764 1.164 1.00 0.00 C ATOM 232 O SER A 15 -5.404 -11.556 0.968 1.00 0.00 O ATOM 233 CB SER A 15 -7.320 -13.809 -0.233 1.00 0.00 C ATOM 234 OG SER A 15 -7.966 -14.170 0.983 1.00 0.00 O ATOM 0 H SER A 15 -5.933 -15.716 0.633 1.00 0.00 H new ATOM 0 HA SER A 15 -5.323 -13.318 -0.887 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.704 -12.854 -0.592 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.534 -14.549 -1.005 1.00 0.00 H new ATOM 0 HG SER A 15 -8.933 -14.229 0.835 1.00 0.00 H new ATOM 240 N LEU A 16 -5.460 -13.308 2.372 1.00 0.00 N ATOM 241 CA LEU A 16 -5.214 -12.484 3.551 1.00 0.00 C ATOM 242 C LEU A 16 -3.727 -12.181 3.715 1.00 0.00 C ATOM 243 O LEU A 16 -3.342 -11.369 4.556 1.00 0.00 O ATOM 244 CB LEU A 16 -5.728 -13.196 4.804 1.00 0.00 C ATOM 245 CG LEU A 16 -6.153 -12.155 5.841 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.607 -11.751 5.591 1.00 0.00 C ATOM 247 CD2 LEU A 16 -6.030 -12.755 7.243 1.00 0.00 C ATOM 0 H LEU A 16 -5.564 -14.305 2.562 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.746 -11.542 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.571 -13.838 4.551 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.950 -13.839 5.216 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.511 -11.278 5.760 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.911 -11.009 6.330 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.700 -11.327 4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.248 -12.629 5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.332 -12.015 7.983 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.674 -13.631 7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.996 -13.048 7.424 1.00 0.00 H new ATOM 259 N GLN A 17 -2.896 -12.839 2.919 1.00 0.00 N ATOM 260 CA GLN A 17 -1.453 -12.630 2.999 1.00 0.00 C ATOM 261 C GLN A 17 -1.065 -11.236 2.507 1.00 0.00 C ATOM 262 O GLN A 17 -0.314 -10.522 3.173 1.00 0.00 O ATOM 263 CB GLN A 17 -0.729 -13.690 2.164 1.00 0.00 C ATOM 264 CG GLN A 17 -0.232 -14.820 3.074 1.00 0.00 C ATOM 265 CD GLN A 17 1.035 -14.382 3.800 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.959 -13.859 3.177 1.00 0.00 O ATOM 267 NE2 GLN A 17 1.133 -14.566 5.088 1.00 0.00 N ATOM 0 H GLN A 17 -3.190 -13.517 2.216 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.156 -12.717 4.044 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.402 -14.091 1.406 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.112 -13.239 1.637 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.004 -15.082 3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.032 -15.714 2.483 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.365 -15.000 5.601 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.977 -14.276 5.582 1.00 0.00 H new ATOM 276 N ILE A 18 -1.567 -10.858 1.336 1.00 0.00 N ATOM 277 CA ILE A 18 -1.248 -9.550 0.762 1.00 0.00 C ATOM 278 C ILE A 18 -2.340 -8.526 1.083 1.00 0.00 C ATOM 279 O ILE A 18 -2.186 -7.334 0.819 1.00 0.00 O ATOM 280 CB ILE A 18 -1.097 -9.684 -0.761 1.00 0.00 C ATOM 281 CG1 ILE A 18 -0.252 -10.922 -1.086 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.418 -8.440 -1.348 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.049 -10.898 -0.278 1.00 0.00 C ATOM 0 H ILE A 18 -2.191 -11.431 0.768 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.313 -9.200 1.199 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.089 -9.785 -1.201 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.815 -11.827 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.027 -10.949 -2.152 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.320 -8.554 -2.428 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.021 -7.559 -1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.571 -8.322 -0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.642 -11.781 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.617 -10.002 -0.529 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.816 -10.894 0.787 1.00 0.00 H new ATOM 295 N GLY A 19 -3.445 -9.000 1.644 1.00 0.00 N ATOM 296 CA GLY A 19 -4.559 -8.119 1.981 1.00 0.00 C ATOM 297 C GLY A 19 -4.120 -6.962 2.878 1.00 0.00 C ATOM 298 O GLY A 19 -3.843 -5.862 2.400 1.00 0.00 O ATOM 0 H GLY A 19 -3.595 -9.982 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.998 -7.722 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.337 -8.694 2.484 1.00 0.00 H new ATOM 302 N GLY A 20 -4.080 -7.221 4.180 1.00 0.00 N ATOM 303 CA GLY A 20 -3.700 -6.202 5.156 1.00 0.00 C ATOM 304 C GLY A 20 -2.527 -5.350 4.676 1.00 0.00 C ATOM 305 O GLY A 20 -2.427 -4.172 5.022 1.00 0.00 O ATOM 0 H GLY A 20 -4.306 -8.129 4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.556 -5.558 5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.435 -6.684 6.097 1.00 0.00 H new ATOM 309 N LEU A 21 -1.629 -5.947 3.904 1.00 0.00 N ATOM 310 CA LEU A 21 -0.458 -5.222 3.417 1.00 0.00 C ATOM 311 C LEU A 21 -0.830 -4.148 2.396 1.00 0.00 C ATOM 312 O LEU A 21 -0.407 -2.996 2.514 1.00 0.00 O ATOM 313 CB LEU A 21 0.529 -6.204 2.781 1.00 0.00 C ATOM 314 CG LEU A 21 1.522 -6.688 3.835 1.00 0.00 C ATOM 315 CD1 LEU A 21 0.760 -7.334 4.995 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.468 -7.715 3.207 1.00 0.00 C ATOM 0 H LEU A 21 -1.685 -6.920 3.603 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.001 -4.726 4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.009 -7.052 2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.060 -5.721 1.961 1.00 0.00 H new ATOM 0 HG LEU A 21 2.100 -5.843 4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.468 -7.680 5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.086 -6.602 5.440 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.182 -8.181 4.624 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.178 -8.062 3.958 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.891 -8.561 2.835 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.010 -7.254 2.381 1.00 0.00 H new ATOM 328 N VAL A 22 -1.595 -4.530 1.380 1.00 0.00 N ATOM 329 CA VAL A 22 -1.975 -3.583 0.334 1.00 0.00 C ATOM 330 C VAL A 22 -2.823 -2.433 0.874 1.00 0.00 C ATOM 331 O VAL A 22 -2.533 -1.269 0.603 1.00 0.00 O ATOM 332 CB VAL A 22 -2.751 -4.309 -0.766 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.167 -3.306 -1.843 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.864 -5.385 -1.394 1.00 0.00 C ATOM 0 H VAL A 22 -1.961 -5.474 1.257 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.055 -3.159 -0.068 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.638 -4.774 -0.336 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.720 -3.823 -2.627 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.799 -2.537 -1.399 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.278 -2.842 -2.271 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.418 -5.902 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.977 -4.920 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.564 -6.101 -0.629 1.00 0.00 H new ATOM 344 N ILE A 23 -3.873 -2.755 1.629 1.00 0.00 N ATOM 345 CA ILE A 23 -4.749 -1.715 2.169 1.00 0.00 C ATOM 346 C ILE A 23 -3.978 -0.759 3.072 1.00 0.00 C ATOM 347 O ILE A 23 -4.169 0.459 3.005 1.00 0.00 O ATOM 348 CB ILE A 23 -5.917 -2.341 2.941 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.380 -3.222 4.071 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.765 -3.196 1.993 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.540 -3.995 4.702 1.00 0.00 C ATOM 0 H ILE A 23 -4.135 -3.709 1.877 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.146 -1.146 1.328 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.531 -1.545 3.362 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.633 -3.915 3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.885 -2.608 4.823 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.594 -3.639 2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.157 -2.570 1.191 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.148 -3.988 1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.162 -4.624 5.508 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.270 -3.292 5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.015 -4.620 3.946 1.00 0.00 H new ATOM 363 N ALA A 24 -3.102 -1.302 3.908 1.00 0.00 N ATOM 364 CA ALA A 24 -2.314 -0.463 4.801 1.00 0.00 C ATOM 365 C ALA A 24 -1.485 0.523 3.986 1.00 0.00 C ATOM 366 O ALA A 24 -1.263 1.662 4.402 1.00 0.00 O ATOM 367 CB ALA A 24 -1.388 -1.329 5.658 1.00 0.00 C ATOM 0 H ALA A 24 -2.921 -2.303 3.986 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.990 0.088 5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.804 -0.691 6.321 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.984 -2.021 6.252 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.715 -1.892 5.011 1.00 0.00 H new ATOM 373 N GLY A 25 -1.031 0.070 2.824 1.00 0.00 N ATOM 374 CA GLY A 25 -0.223 0.907 1.949 1.00 0.00 C ATOM 375 C GLY A 25 -1.017 2.096 1.410 1.00 0.00 C ATOM 376 O GLY A 25 -0.487 3.199 1.301 1.00 0.00 O ATOM 0 H GLY A 25 -1.208 -0.869 2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.648 1.269 2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.148 0.310 1.116 1.00 0.00 H new ATOM 380 N ILE A 26 -2.280 1.874 1.058 1.00 0.00 N ATOM 381 CA ILE A 26 -3.097 2.961 0.515 1.00 0.00 C ATOM 382 C ILE A 26 -3.327 4.059 1.550 1.00 0.00 C ATOM 383 O ILE A 26 -3.238 5.243 1.231 1.00 0.00 O ATOM 384 CB ILE A 26 -4.463 2.441 0.047 1.00 0.00 C ATOM 385 CG1 ILE A 26 -4.301 1.188 -0.816 1.00 0.00 C ATOM 386 CG2 ILE A 26 -5.172 3.519 -0.771 1.00 0.00 C ATOM 387 CD1 ILE A 26 -3.230 1.411 -1.884 1.00 0.00 C ATOM 0 H ILE A 26 -2.754 0.974 1.135 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.548 3.373 -0.332 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.053 2.191 0.929 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.027 0.340 -0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.251 0.940 -1.290 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.141 3.146 -1.102 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.315 4.407 -0.156 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.566 3.774 -1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.127 0.510 -2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.520 2.246 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.278 1.636 -1.403 1.00 0.00 H new ATOM 399 N LEU A 27 -3.646 3.665 2.779 1.00 0.00 N ATOM 400 CA LEU A 27 -3.915 4.640 3.836 1.00 0.00 C ATOM 401 C LEU A 27 -2.692 5.518 4.104 1.00 0.00 C ATOM 402 O LEU A 27 -2.797 6.740 4.184 1.00 0.00 O ATOM 403 CB LEU A 27 -4.303 3.900 5.121 1.00 0.00 C ATOM 404 CG LEU A 27 -4.782 4.897 6.189 1.00 0.00 C ATOM 405 CD1 LEU A 27 -6.080 5.580 5.744 1.00 0.00 C ATOM 406 CD2 LEU A 27 -5.034 4.151 7.501 1.00 0.00 C ATOM 0 H LEU A 27 -3.725 2.690 3.068 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.732 5.283 3.510 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.091 3.178 4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.448 3.337 5.497 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.012 5.656 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.404 6.282 6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.907 6.117 4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.853 4.827 5.591 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.374 4.855 8.260 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.797 3.389 7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.110 3.677 7.833 1.00 0.00 H new ATOM 418 N PHE A 28 -1.540 4.877 4.245 1.00 0.00 N ATOM 419 CA PHE A 28 -0.291 5.580 4.508 1.00 0.00 C ATOM 420 C PHE A 28 0.172 6.355 3.275 1.00 0.00 C ATOM 421 O PHE A 28 0.691 7.463 3.391 1.00 0.00 O ATOM 422 CB PHE A 28 0.784 4.571 4.921 1.00 0.00 C ATOM 423 CG PHE A 28 2.025 5.306 5.364 1.00 0.00 C ATOM 424 CD1 PHE A 28 3.016 5.630 4.432 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.184 5.662 6.710 1.00 0.00 C ATOM 426 CE1 PHE A 28 4.167 6.309 4.843 1.00 0.00 C ATOM 427 CE2 PHE A 28 3.336 6.343 7.122 1.00 0.00 C ATOM 428 CZ PHE A 28 4.328 6.667 6.188 1.00 0.00 C ATOM 0 H PHE A 28 -1.444 3.864 4.181 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.457 6.293 5.315 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.414 3.941 5.730 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.018 3.912 4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.892 5.356 3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.418 5.411 7.429 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.933 6.558 4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.459 6.618 8.159 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.217 7.193 6.504 1.00 0.00 H new ATOM 438 N ILE A 29 -0.033 5.772 2.093 1.00 0.00 N ATOM 439 CA ILE A 29 0.354 6.433 0.846 1.00 0.00 C ATOM 440 C ILE A 29 -0.461 7.698 0.701 1.00 0.00 C ATOM 441 O ILE A 29 0.068 8.773 0.416 1.00 0.00 O ATOM 442 CB ILE A 29 0.110 5.517 -0.355 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.267 4.523 -0.482 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.029 6.360 -1.631 1.00 0.00 C ATOM 445 CD1 ILE A 29 0.851 3.377 -1.407 1.00 0.00 C ATOM 0 H ILE A 29 -0.460 4.854 1.973 1.00 0.00 H new ATOM 0 HA ILE A 29 1.418 6.669 0.878 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.825 4.975 -0.213 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.150 5.024 -0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.536 4.134 0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.145 5.708 -2.487 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.791 7.073 -1.545 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.965 6.900 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.673 2.667 -1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.020 2.871 -0.990 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.603 3.775 -2.391 1.00 0.00 H new ATOM 457 N LEU A 30 -1.745 7.570 0.988 1.00 0.00 N ATOM 458 CA LEU A 30 -2.626 8.699 0.987 1.00 0.00 C ATOM 459 C LEU A 30 -2.114 9.577 2.087 1.00 0.00 C ATOM 460 O LEU A 30 -2.191 10.797 2.039 1.00 0.00 O ATOM 461 CB LEU A 30 -4.074 8.283 1.257 1.00 0.00 C ATOM 462 CG LEU A 30 -4.811 8.074 -0.070 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.994 7.130 0.149 1.00 0.00 C ATOM 464 CD2 LEU A 30 -5.337 9.416 -0.586 1.00 0.00 C ATOM 0 H LEU A 30 -2.192 6.684 1.225 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.638 9.202 0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.095 7.364 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.578 9.049 1.847 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.122 7.646 -0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.519 6.980 -0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.631 6.171 0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.676 7.565 0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.860 9.263 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.024 9.843 0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.502 10.099 -0.741 1.00 0.00 H new ATOM 476 N GLY A 31 -1.590 8.901 3.103 1.00 0.00 N ATOM 477 CA GLY A 31 -1.049 9.599 4.263 1.00 0.00 C ATOM 478 C GLY A 31 0.031 10.602 3.850 1.00 0.00 C ATOM 479 O GLY A 31 -0.019 11.768 4.241 1.00 0.00 O ATOM 0 H GLY A 31 -1.528 7.884 3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.852 10.119 4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.630 8.876 4.963 1.00 0.00 H new ATOM 483 N ILE A 32 1.007 10.149 3.062 1.00 0.00 N ATOM 484 CA ILE A 32 2.085 11.034 2.618 1.00 0.00 C ATOM 485 C ILE A 32 1.578 12.064 1.607 1.00 0.00 C ATOM 486 O ILE A 32 1.911 13.246 1.697 1.00 0.00 O ATOM 487 CB ILE A 32 3.211 10.218 1.972 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.642 9.067 2.897 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.410 11.130 1.692 1.00 0.00 C ATOM 490 CD1 ILE A 32 3.965 9.594 4.302 1.00 0.00 C ATOM 0 H ILE A 32 1.074 9.190 2.722 1.00 0.00 H new ATOM 0 HA ILE A 32 2.461 11.557 3.497 1.00 0.00 H new ATOM 0 HB ILE A 32 2.845 9.796 1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.847 8.323 2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.516 8.567 2.481 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.210 10.549 1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.109 11.930 1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.766 11.561 2.628 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.268 8.764 4.941 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.776 10.320 4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.081 10.073 4.723 1.00 0.00 H new ATOM 502 N LEU A 33 0.779 11.612 0.644 1.00 0.00 N ATOM 503 CA LEU A 33 0.250 12.512 -0.380 1.00 0.00 C ATOM 504 C LEU A 33 -0.604 13.605 0.250 1.00 0.00 C ATOM 505 O LEU A 33 -0.450 14.788 -0.054 1.00 0.00 O ATOM 506 CB LEU A 33 -0.593 11.718 -1.378 1.00 0.00 C ATOM 507 CG LEU A 33 0.269 11.324 -2.578 1.00 0.00 C ATOM 508 CD1 LEU A 33 1.496 10.551 -2.093 1.00 0.00 C ATOM 509 CD2 LEU A 33 -0.550 10.441 -3.524 1.00 0.00 C ATOM 0 H LEU A 33 0.486 10.640 0.550 1.00 0.00 H new ATOM 0 HA LEU A 33 1.089 12.979 -0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.997 10.826 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.443 12.316 -1.708 1.00 0.00 H new ATOM 0 HG LEU A 33 0.591 12.222 -3.105 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.111 10.270 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.078 11.179 -1.418 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.175 9.652 -1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.063 10.159 -4.380 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.872 9.543 -2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.425 10.992 -3.870 1.00 0.00 H new ATOM 521 N ILE A 34 -1.507 13.193 1.126 1.00 0.00 N ATOM 522 CA ILE A 34 -2.399 14.133 1.803 1.00 0.00 C ATOM 523 C ILE A 34 -1.613 15.149 2.629 1.00 0.00 C ATOM 524 O ILE A 34 -1.913 16.342 2.605 1.00 0.00 O ATOM 525 CB ILE A 34 -3.352 13.378 2.731 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.391 12.621 1.904 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.065 14.369 3.651 1.00 0.00 C ATOM 528 CD1 ILE A 34 -5.095 11.603 2.801 1.00 0.00 C ATOM 0 H ILE A 34 -1.645 12.217 1.387 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.962 14.662 1.034 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.779 12.670 3.329 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.117 13.317 1.483 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.910 12.116 1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.744 13.829 4.311 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.328 14.906 4.248 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.632 15.080 3.050 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.838 11.058 2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.362 10.902 3.201 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.587 12.122 3.624 1.00 0.00 H new ATOM 540 N VAL A 35 -0.614 14.672 3.368 1.00 0.00 N ATOM 541 CA VAL A 35 0.191 15.561 4.203 1.00 0.00 C ATOM 542 C VAL A 35 0.810 16.670 3.359 1.00 0.00 C ATOM 543 O VAL A 35 0.690 17.851 3.684 1.00 0.00 O ATOM 544 CB VAL A 35 1.296 14.769 4.905 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.322 15.736 5.498 1.00 0.00 C ATOM 546 CG2 VAL A 35 0.684 13.928 6.028 1.00 0.00 C ATOM 0 H VAL A 35 -0.345 13.689 3.406 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.459 16.010 4.953 1.00 0.00 H new ATOM 0 HB VAL A 35 1.787 14.116 4.184 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.109 15.171 5.998 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.758 16.338 4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.831 16.390 6.219 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.470 13.363 6.529 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.193 14.584 6.747 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.048 13.238 5.608 1.00 0.00 H new ATOM 556 N LEU A 36 1.466 16.284 2.270 1.00 0.00 N ATOM 557 CA LEU A 36 2.093 17.260 1.385 1.00 0.00 C ATOM 558 C LEU A 36 1.033 18.125 0.708 1.00 0.00 C ATOM 559 O LEU A 36 1.265 19.299 0.419 1.00 0.00 O ATOM 560 CB LEU A 36 2.923 16.538 0.320 1.00 0.00 C ATOM 561 CG LEU A 36 3.869 17.533 -0.356 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.202 17.563 0.394 1.00 0.00 C ATOM 563 CD2 LEU A 36 4.112 17.101 -1.805 1.00 0.00 C ATOM 0 H LEU A 36 1.577 15.312 1.980 1.00 0.00 H new ATOM 0 HA LEU A 36 2.743 17.901 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.495 15.730 0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.266 16.084 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 36 3.421 18.526 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.875 18.272 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.032 17.869 1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.650 16.570 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.786 17.809 -2.288 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.560 16.107 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.164 17.079 -2.342 1.00 0.00 H new ATOM 575 N SER A 37 -0.125 17.529 0.453 1.00 0.00 N ATOM 576 CA SER A 37 -1.222 18.238 -0.198 1.00 0.00 C ATOM 577 C SER A 37 -1.710 19.412 0.649 1.00 0.00 C ATOM 578 O SER A 37 -2.099 20.449 0.117 1.00 0.00 O ATOM 579 CB SER A 37 -2.382 17.275 -0.447 1.00 0.00 C ATOM 580 OG SER A 37 -3.330 17.891 -1.308 1.00 0.00 O ATOM 0 H SER A 37 -0.330 16.557 0.686 1.00 0.00 H new ATOM 0 HA SER A 37 -0.852 18.631 -1.145 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.013 16.352 -0.895 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.854 17.005 0.498 1.00 0.00 H new ATOM 0 HG SER A 37 -4.074 17.274 -1.470 1.00 0.00 H new ATOM 586 N ARG A 38 -1.701 19.237 1.966 1.00 0.00 N ATOM 587 CA ARG A 38 -2.163 20.291 2.868 1.00 0.00 C ATOM 588 C ARG A 38 -1.372 21.581 2.661 1.00 0.00 C ATOM 589 O ARG A 38 -1.921 22.678 2.767 1.00 0.00 O ATOM 590 CB ARG A 38 -2.022 19.833 4.321 1.00 0.00 C ATOM 591 CG ARG A 38 -2.971 18.660 4.581 1.00 0.00 C ATOM 592 CD ARG A 38 -4.130 19.126 5.464 1.00 0.00 C ATOM 593 NE ARG A 38 -5.091 18.043 5.643 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.944 18.044 6.663 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.930 19.021 7.528 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.796 17.064 6.801 1.00 0.00 N ATOM 0 H ARG A 38 -1.383 18.386 2.431 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.211 20.490 2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.993 19.533 4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.251 20.657 4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.353 18.271 3.637 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.434 17.845 5.067 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.751 19.450 6.433 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.621 19.987 5.009 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.109 17.273 4.975 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.264 19.786 7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.585 19.020 8.310 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.807 16.299 6.127 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.451 17.064 7.583 1.00 0.00 H new ATOM 610 N ARG A 39 -0.083 21.445 2.371 1.00 0.00 N ATOM 611 CA ARG A 39 0.767 22.612 2.157 1.00 0.00 C ATOM 612 C ARG A 39 0.298 23.408 0.943 1.00 0.00 C ATOM 613 O ARG A 39 0.461 24.628 0.888 1.00 0.00 O ATOM 614 CB ARG A 39 2.217 22.172 1.945 1.00 0.00 C ATOM 615 CG ARG A 39 2.655 21.259 3.095 1.00 0.00 C ATOM 616 CD ARG A 39 2.570 22.019 4.421 1.00 0.00 C ATOM 617 NE ARG A 39 3.486 21.434 5.393 1.00 0.00 N ATOM 618 CZ ARG A 39 4.800 21.599 5.285 1.00 0.00 C ATOM 619 NH1 ARG A 39 5.292 22.294 4.298 1.00 0.00 N ATOM 620 NH2 ARG A 39 5.599 21.064 6.168 1.00 0.00 N ATOM 0 H ARG A 39 0.394 20.548 2.279 1.00 0.00 H new ATOM 0 HA ARG A 39 0.702 23.246 3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.312 21.647 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.868 23.045 1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.020 20.374 3.131 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.675 20.913 2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.816 23.069 4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.550 21.985 4.804 1.00 0.00 H new ATOM 0 HE ARG A 39 3.112 20.889 6.169 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.668 22.712 3.608 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.301 22.420 4.216 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.214 20.520 6.940 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.608 21.190 6.086 1.00 0.00 H new ATOM 634 N CYS A 40 -0.274 22.711 -0.031 1.00 0.00 N ATOM 635 CA CYS A 40 -0.751 23.362 -1.245 1.00 0.00 C ATOM 636 C CYS A 40 -1.784 24.441 -0.927 1.00 0.00 C ATOM 637 O CYS A 40 -1.782 25.510 -1.536 1.00 0.00 O ATOM 638 CB CYS A 40 -1.369 22.323 -2.182 1.00 0.00 C ATOM 639 SG CYS A 40 -3.117 22.099 -1.768 1.00 0.00 S ATOM 0 H CYS A 40 -0.418 21.702 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 40 0.102 23.837 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.268 22.647 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.839 21.375 -2.091 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.239 21.134 -0.906 1.00 0.00 H new ATOM 645 N ARG A 41 -2.672 24.153 0.019 1.00 0.00 N ATOM 646 CA ARG A 41 -3.713 25.108 0.393 1.00 0.00 C ATOM 647 C ARG A 41 -3.110 26.397 0.948 1.00 0.00 C ATOM 648 O ARG A 41 -3.533 27.495 0.585 1.00 0.00 O ATOM 649 CB ARG A 41 -4.640 24.487 1.441 1.00 0.00 C ATOM 650 CG ARG A 41 -5.839 25.408 1.672 1.00 0.00 C ATOM 651 CD ARG A 41 -6.768 24.786 2.717 1.00 0.00 C ATOM 652 NE ARG A 41 -6.234 25.005 4.057 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.466 26.137 4.713 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.181 27.077 4.157 1.00 0.00 N ATOM 655 NH2 ARG A 41 -5.978 26.310 5.910 1.00 0.00 N ATOM 0 H ARG A 41 -2.694 23.275 0.537 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.281 25.352 -0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.980 23.507 1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.100 24.335 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.499 26.387 2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.378 25.562 0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.763 25.225 2.637 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.875 23.718 2.530 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.673 24.276 4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.561 26.942 3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.360 27.946 4.660 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.418 25.576 6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.157 27.179 6.413 1.00 0.00 H new ATOM 669 N CYS A 42 -2.133 26.258 1.837 1.00 0.00 N ATOM 670 CA CYS A 42 -1.494 27.422 2.443 1.00 0.00 C ATOM 671 C CYS A 42 -0.498 28.074 1.484 1.00 0.00 C ATOM 672 O CYS A 42 -0.309 29.290 1.506 1.00 0.00 O ATOM 673 CB CYS A 42 -0.774 27.005 3.731 1.00 0.00 C ATOM 674 SG CYS A 42 -1.328 25.352 4.225 1.00 0.00 S ATOM 0 H CYS A 42 -1.768 25.359 2.153 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.270 28.152 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.305 27.007 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.982 27.722 4.525 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.716 24.997 5.316 1.00 0.00 H new ATOM 680 N LYS A 43 0.141 27.259 0.650 1.00 0.00 N ATOM 681 CA LYS A 43 1.126 27.767 -0.303 1.00 0.00 C ATOM 682 C LYS A 43 0.456 28.476 -1.482 1.00 0.00 C ATOM 683 O LYS A 43 1.006 29.432 -2.029 1.00 0.00 O ATOM 684 CB LYS A 43 1.986 26.612 -0.831 1.00 0.00 C ATOM 685 CG LYS A 43 3.083 26.269 0.184 1.00 0.00 C ATOM 686 CD LYS A 43 4.388 26.966 -0.215 1.00 0.00 C ATOM 687 CE LYS A 43 5.078 26.177 -1.331 1.00 0.00 C ATOM 688 NZ LYS A 43 5.670 27.125 -2.316 1.00 0.00 N ATOM 0 H LYS A 43 -0.003 26.250 0.613 1.00 0.00 H new ATOM 0 HA LYS A 43 1.751 28.490 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.362 25.737 -1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.435 26.889 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.781 26.585 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.232 25.190 0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.180 27.982 -0.551 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.048 27.044 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.856 25.538 -0.912 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.360 25.523 -1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.139 26.590 -3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.918 27.717 -2.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.367 27.731 -1.838 1.00 0.00 H new ATOM 702 N PHE A 44 -0.721 28.000 -1.882 1.00 0.00 N ATOM 703 CA PHE A 44 -1.430 28.603 -3.011 1.00 0.00 C ATOM 704 C PHE A 44 -1.886 30.022 -2.694 1.00 0.00 C ATOM 705 O PHE A 44 -1.705 30.935 -3.499 1.00 0.00 O ATOM 706 CB PHE A 44 -2.647 27.761 -3.387 1.00 0.00 C ATOM 707 CG PHE A 44 -3.719 28.665 -3.947 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.617 29.143 -5.259 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.812 29.032 -3.153 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.607 29.987 -5.777 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.801 29.878 -3.669 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.698 30.355 -4.981 1.00 0.00 C ATOM 0 H PHE A 44 -1.200 27.210 -1.449 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.732 28.640 -3.848 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.369 27.006 -4.123 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.022 27.230 -2.512 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.774 28.860 -5.872 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.892 28.662 -2.141 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.529 30.354 -6.790 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.643 30.162 -3.055 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.461 31.007 -5.379 1.00 0.00 H new ATOM 722 N ASN A 45 -2.488 30.203 -1.526 1.00 0.00 N ATOM 723 CA ASN A 45 -2.975 31.519 -1.129 1.00 0.00 C ATOM 724 C ASN A 45 -1.810 32.452 -0.814 1.00 0.00 C ATOM 725 O ASN A 45 -1.141 32.302 0.208 1.00 0.00 O ATOM 726 CB ASN A 45 -3.879 31.390 0.097 1.00 0.00 C ATOM 727 CG ASN A 45 -5.109 32.277 -0.064 1.00 0.00 C ATOM 728 OD1 ASN A 45 -6.235 31.780 -0.094 1.00 0.00 O ATOM 729 ND2 ASN A 45 -4.961 33.569 -0.170 1.00 0.00 N ATOM 0 H ASN A 45 -2.650 29.464 -0.842 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.544 31.941 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.184 30.352 0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.330 31.675 0.995 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.779 34.169 -0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.027 33.979 -0.145 1.00 0.00 H new