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= -0.0838 K(o=-0.084,f=-0.8) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0959 X(o=-0.096,f=-0.48) USER MOD Single : A 37 SER OG : rot 50:sc= 0.781 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.0777 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -1.27! C(o=-1.3!,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -2.906 -19.336 2.481 1.00 0.00 N ATOM 192 CA TYR A 13 -2.907 -17.878 2.515 1.00 0.00 C ATOM 193 C TYR A 13 -2.503 -17.318 1.155 1.00 0.00 C ATOM 194 O TYR A 13 -1.928 -16.235 1.065 1.00 0.00 O ATOM 195 CB TYR A 13 -1.927 -17.382 3.581 1.00 0.00 C ATOM 196 CG TYR A 13 -2.412 -17.789 4.955 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.385 -19.136 5.338 1.00 0.00 C ATOM 198 CD2 TYR A 13 -2.889 -16.818 5.848 1.00 0.00 C ATOM 199 CE1 TYR A 13 -2.834 -19.513 6.609 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.338 -17.197 7.118 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.311 -18.543 7.499 1.00 0.00 C ATOM 202 OH TYR A 13 -3.757 -18.914 8.750 1.00 0.00 O ATOM 0 HA TYR A 13 -3.913 -17.535 2.758 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.936 -17.797 3.398 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.834 -16.297 3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.017 -19.885 4.652 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.910 -15.779 5.556 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.813 -20.552 6.903 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.706 -16.449 7.805 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.053 -18.119 9.241 1.00 0.00 H new ATOM 212 N GLN A 14 -2.795 -18.072 0.102 1.00 0.00 N ATOM 213 CA GLN A 14 -2.443 -17.654 -1.252 1.00 0.00 C ATOM 214 C GLN A 14 -2.932 -16.237 -1.543 1.00 0.00 C ATOM 215 O GLN A 14 -2.167 -15.394 -2.011 1.00 0.00 O ATOM 216 CB GLN A 14 -3.061 -18.618 -2.265 1.00 0.00 C ATOM 217 CG GLN A 14 -2.484 -20.020 -2.061 1.00 0.00 C ATOM 218 CD GLN A 14 -1.036 -20.061 -2.538 1.00 0.00 C ATOM 219 OE1 GLN A 14 -0.712 -19.507 -3.587 1.00 0.00 O ATOM 220 NE2 GLN A 14 -0.141 -20.689 -1.825 1.00 0.00 N ATOM 0 H GLN A 14 -3.272 -18.972 0.157 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.356 -17.667 -1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.144 -18.639 -2.147 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.858 -18.275 -3.279 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.537 -20.294 -1.007 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.078 -20.750 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.412 -21.148 -0.955 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.829 -20.721 -2.138 1.00 0.00 H new ATOM 229 N SER A 15 -4.207 -15.981 -1.276 1.00 0.00 N ATOM 230 CA SER A 15 -4.778 -14.663 -1.531 1.00 0.00 C ATOM 231 C SER A 15 -4.493 -13.702 -0.379 1.00 0.00 C ATOM 232 O SER A 15 -4.348 -12.498 -0.588 1.00 0.00 O ATOM 233 CB SER A 15 -6.289 -14.784 -1.737 1.00 0.00 C ATOM 234 OG SER A 15 -6.906 -15.127 -0.503 1.00 0.00 O ATOM 0 H SER A 15 -4.860 -16.661 -0.887 1.00 0.00 H new ATOM 0 HA SER A 15 -4.313 -14.262 -2.432 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.693 -13.843 -2.110 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.505 -15.543 -2.488 1.00 0.00 H new ATOM 0 HG SER A 15 -7.875 -15.204 -0.632 1.00 0.00 H new ATOM 240 N LEU A 16 -4.425 -14.234 0.836 1.00 0.00 N ATOM 241 CA LEU A 16 -4.169 -13.401 2.008 1.00 0.00 C ATOM 242 C LEU A 16 -2.678 -13.096 2.154 1.00 0.00 C ATOM 243 O LEU A 16 -2.279 -12.312 3.015 1.00 0.00 O ATOM 244 CB LEU A 16 -4.670 -14.111 3.270 1.00 0.00 C ATOM 245 CG LEU A 16 -5.221 -13.078 4.258 1.00 0.00 C ATOM 246 CD1 LEU A 16 -6.664 -12.732 3.885 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.190 -13.659 5.675 1.00 0.00 C ATOM 0 H LEU A 16 -4.542 -15.227 1.036 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.703 -12.460 1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.446 -14.831 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.857 -14.672 3.731 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.608 -12.178 4.218 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.055 -11.997 4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.690 -12.319 2.877 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.276 -13.633 3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.582 -12.924 6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.803 -14.560 5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.163 -13.907 5.944 1.00 0.00 H new ATOM 259 N GLN A 17 -1.860 -13.725 1.317 1.00 0.00 N ATOM 260 CA GLN A 17 -0.414 -13.514 1.378 1.00 0.00 C ATOM 261 C GLN A 17 -0.034 -12.105 0.928 1.00 0.00 C ATOM 262 O GLN A 17 0.716 -11.409 1.613 1.00 0.00 O ATOM 263 CB GLN A 17 0.303 -14.535 0.489 1.00 0.00 C ATOM 264 CG GLN A 17 0.908 -15.641 1.358 1.00 0.00 C ATOM 265 CD GLN A 17 2.144 -15.118 2.083 1.00 0.00 C ATOM 266 OE1 GLN A 17 3.021 -14.519 1.460 1.00 0.00 O ATOM 267 NE2 GLN A 17 2.267 -15.312 3.368 1.00 0.00 N ATOM 0 H GLN A 17 -2.166 -14.378 0.596 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.106 -13.641 2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.398 -14.964 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.086 -14.043 -0.088 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.172 -15.989 2.082 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.175 -16.497 0.738 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.538 -15.809 3.881 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.092 -14.967 3.859 1.00 0.00 H new ATOM 276 N ILE A 18 -0.535 -11.696 -0.233 1.00 0.00 N ATOM 277 CA ILE A 18 -0.218 -10.374 -0.768 1.00 0.00 C ATOM 278 C ILE A 18 -1.309 -9.357 -0.437 1.00 0.00 C ATOM 279 O ILE A 18 -1.169 -8.170 -0.731 1.00 0.00 O ATOM 280 CB ILE A 18 -0.055 -10.458 -2.288 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.566 -11.805 -2.664 1.00 0.00 C ATOM 282 CG2 ILE A 18 0.859 -9.327 -2.765 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.866 -11.827 -4.163 1.00 0.00 C ATOM 0 H ILE A 18 -1.157 -12.254 -0.818 1.00 0.00 H new ATOM 0 HA ILE A 18 0.712 -10.042 -0.306 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.032 -10.364 -2.762 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.483 -11.966 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.115 -12.616 -2.407 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.976 -9.386 -3.847 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.418 -8.366 -2.499 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.835 -9.423 -2.289 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.308 -12.786 -4.431 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.059 -11.685 -4.721 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.563 -11.025 -4.406 1.00 0.00 H new ATOM 295 N GLY A 19 -2.396 -9.827 0.161 1.00 0.00 N ATOM 296 CA GLY A 19 -3.508 -8.947 0.511 1.00 0.00 C ATOM 297 C GLY A 19 -3.053 -7.781 1.388 1.00 0.00 C ATOM 298 O GLY A 19 -2.843 -6.668 0.903 1.00 0.00 O ATOM 0 H GLY A 19 -2.533 -10.806 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.966 -8.560 -0.399 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.274 -9.519 1.035 1.00 0.00 H new ATOM 302 N GLY A 20 -2.925 -8.044 2.684 1.00 0.00 N ATOM 303 CA GLY A 20 -2.520 -7.016 3.639 1.00 0.00 C ATOM 304 C GLY A 20 -1.353 -6.177 3.123 1.00 0.00 C ATOM 305 O GLY A 20 -1.242 -4.994 3.447 1.00 0.00 O ATOM 0 H GLY A 20 -3.096 -8.960 3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.368 -6.365 3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.238 -7.488 4.580 1.00 0.00 H new ATOM 309 N LEU A 21 -0.474 -6.793 2.339 1.00 0.00 N ATOM 310 CA LEU A 21 0.692 -6.088 1.811 1.00 0.00 C ATOM 311 C LEU A 21 0.304 -5.035 0.774 1.00 0.00 C ATOM 312 O LEU A 21 0.806 -3.910 0.805 1.00 0.00 O ATOM 313 CB LEU A 21 1.655 -7.092 1.169 1.00 0.00 C ATOM 314 CG LEU A 21 1.862 -8.281 2.110 1.00 0.00 C ATOM 315 CD1 LEU A 21 2.908 -9.228 1.516 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.348 -7.780 3.472 1.00 0.00 C ATOM 0 H LEU A 21 -0.544 -7.771 2.056 1.00 0.00 H new ATOM 0 HA LEU A 21 1.172 -5.579 2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.255 -7.436 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.610 -6.611 0.959 1.00 0.00 H new ATOM 0 HG LEU A 21 0.918 -8.811 2.233 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.055 -10.075 2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.564 -9.588 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.851 -8.696 1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.495 -8.628 4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.291 -7.248 3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.605 -7.106 3.898 1.00 0.00 H new ATOM 328 N VAL A 22 -0.563 -5.408 -0.157 1.00 0.00 N ATOM 329 CA VAL A 22 -0.970 -4.483 -1.213 1.00 0.00 C ATOM 330 C VAL A 22 -1.812 -3.324 -0.677 1.00 0.00 C ATOM 331 O VAL A 22 -1.548 -2.162 -0.993 1.00 0.00 O ATOM 332 CB VAL A 22 -1.763 -5.233 -2.284 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.407 -4.225 -3.236 1.00 0.00 C ATOM 334 CG2 VAL A 22 -0.817 -6.142 -3.075 1.00 0.00 C ATOM 0 H VAL A 22 -0.995 -6.331 -0.206 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.060 -4.062 -1.642 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.537 -5.836 -1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.973 -4.757 -4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.077 -3.573 -2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.630 -3.625 -3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.381 -6.677 -3.839 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.045 -5.538 -3.551 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.351 -6.859 -2.399 1.00 0.00 H new ATOM 344 N ILE A 23 -2.830 -3.636 0.115 1.00 0.00 N ATOM 345 CA ILE A 23 -3.703 -2.596 0.657 1.00 0.00 C ATOM 346 C ILE A 23 -2.940 -1.657 1.589 1.00 0.00 C ATOM 347 O ILE A 23 -3.140 -0.442 1.557 1.00 0.00 O ATOM 348 CB ILE A 23 -4.872 -3.233 1.413 1.00 0.00 C ATOM 349 CG1 ILE A 23 -4.327 -4.088 2.558 1.00 0.00 C ATOM 350 CG2 ILE A 23 -5.682 -4.113 0.459 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.448 -4.969 3.119 1.00 0.00 C ATOM 0 H ILE A 23 -3.072 -4.587 0.395 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.083 -2.011 -0.180 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.515 -2.450 1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.505 -4.710 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.925 -3.448 3.344 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.514 -4.566 0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.068 -3.504 -0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.042 -4.897 0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.058 -5.578 3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.255 -4.338 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.829 -5.619 2.331 1.00 0.00 H new ATOM 363 N ALA A 24 -2.070 -2.220 2.419 1.00 0.00 N ATOM 364 CA ALA A 24 -1.297 -1.411 3.354 1.00 0.00 C ATOM 365 C ALA A 24 -0.430 -0.402 2.606 1.00 0.00 C ATOM 366 O ALA A 24 -0.349 0.767 2.987 1.00 0.00 O ATOM 367 CB ALA A 24 -0.410 -2.312 4.217 1.00 0.00 C ATOM 0 H ALA A 24 -1.883 -3.222 2.464 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.993 -0.868 3.993 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.164 -1.699 4.912 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.034 -3.008 4.777 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.273 -2.871 3.577 1.00 0.00 H new ATOM 373 N GLY A 25 0.214 -0.860 1.539 1.00 0.00 N ATOM 374 CA GLY A 25 1.068 0.014 0.748 1.00 0.00 C ATOM 375 C GLY A 25 0.267 1.161 0.142 1.00 0.00 C ATOM 376 O GLY A 25 0.753 2.284 0.051 1.00 0.00 O ATOM 0 H GLY A 25 0.162 -1.822 1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.865 0.414 1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.545 -0.560 -0.046 1.00 0.00 H new ATOM 380 N ILE A 26 -0.962 0.871 -0.276 1.00 0.00 N ATOM 381 CA ILE A 26 -1.813 1.893 -0.878 1.00 0.00 C ATOM 382 C ILE A 26 -2.105 3.024 0.109 1.00 0.00 C ATOM 383 O ILE A 26 -2.065 4.201 -0.255 1.00 0.00 O ATOM 384 CB ILE A 26 -3.124 1.270 -1.356 1.00 0.00 C ATOM 385 CG1 ILE A 26 -2.839 0.373 -2.564 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.098 2.380 -1.759 1.00 0.00 C ATOM 387 CD1 ILE A 26 -4.074 -0.468 -2.891 1.00 0.00 C ATOM 0 H ILE A 26 -1.388 -0.054 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.280 2.314 -1.730 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.566 0.677 -0.555 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.566 0.983 -3.425 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.991 -0.278 -2.353 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.034 1.937 -2.100 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.293 3.023 -0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.662 2.972 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.864 -1.104 -3.751 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.328 -1.091 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.912 0.190 -3.122 1.00 0.00 H new ATOM 399 N LEU A 27 -2.400 2.666 1.356 1.00 0.00 N ATOM 400 CA LEU A 27 -2.699 3.669 2.377 1.00 0.00 C ATOM 401 C LEU A 27 -1.503 4.600 2.599 1.00 0.00 C ATOM 402 O LEU A 27 -1.656 5.820 2.637 1.00 0.00 O ATOM 403 CB LEU A 27 -3.068 2.971 3.689 1.00 0.00 C ATOM 404 CG LEU A 27 -3.462 4.013 4.737 1.00 0.00 C ATOM 405 CD1 LEU A 27 -4.853 3.686 5.285 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.445 3.987 5.881 1.00 0.00 C ATOM 0 H LEU A 27 -2.439 1.700 1.683 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.540 4.272 2.034 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.893 2.278 3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.224 2.382 4.048 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.476 5.003 4.281 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.134 4.429 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.577 3.699 4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.840 2.697 5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.722 4.728 6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.435 2.997 6.336 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.453 4.217 5.492 1.00 0.00 H new ATOM 418 N PHE A 28 -0.320 4.012 2.742 1.00 0.00 N ATOM 419 CA PHE A 28 0.907 4.781 2.957 1.00 0.00 C ATOM 420 C PHE A 28 1.307 5.541 1.692 1.00 0.00 C ATOM 421 O PHE A 28 1.759 6.679 1.765 1.00 0.00 O ATOM 422 CB PHE A 28 2.046 3.840 3.356 1.00 0.00 C ATOM 423 CG PHE A 28 1.996 3.580 4.842 1.00 0.00 C ATOM 424 CD1 PHE A 28 1.020 2.730 5.372 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.929 4.188 5.689 1.00 0.00 C ATOM 426 CE1 PHE A 28 0.976 2.487 6.750 1.00 0.00 C ATOM 427 CE2 PHE A 28 2.886 3.946 7.067 1.00 0.00 C ATOM 428 CZ PHE A 28 1.909 3.095 7.598 1.00 0.00 C ATOM 0 H PHE A 28 -0.182 3.002 2.713 1.00 0.00 H new ATOM 0 HA PHE A 28 0.720 5.500 3.755 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.962 2.900 2.810 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.006 4.281 3.087 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.300 2.261 4.718 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.683 4.844 5.279 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.222 1.830 7.159 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.606 4.416 7.721 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.875 2.908 8.661 1.00 0.00 H new ATOM 438 N ILE A 29 1.129 4.906 0.538 1.00 0.00 N ATOM 439 CA ILE A 29 1.465 5.540 -0.737 1.00 0.00 C ATOM 440 C ILE A 29 0.638 6.799 -0.870 1.00 0.00 C ATOM 441 O ILE A 29 1.154 7.878 -1.163 1.00 0.00 O ATOM 442 CB ILE A 29 1.171 4.593 -1.900 1.00 0.00 C ATOM 443 CG1 ILE A 29 2.339 3.615 -2.059 1.00 0.00 C ATOM 444 CG2 ILE A 29 1.000 5.399 -3.189 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.937 2.480 -3.003 1.00 0.00 C ATOM 0 H ILE A 29 0.757 3.960 0.457 1.00 0.00 H new ATOM 0 HA ILE A 29 2.528 5.782 -0.762 1.00 0.00 H new ATOM 0 HB ILE A 29 0.253 4.040 -1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.211 4.137 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.621 3.210 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.790 4.721 -4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.172 6.098 -3.074 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.916 5.953 -3.396 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.770 1.786 -3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.077 1.951 -2.591 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.676 2.892 -3.978 1.00 0.00 H new ATOM 457 N LEU A 30 -0.637 6.655 -0.555 1.00 0.00 N ATOM 458 CA LEU A 30 -1.534 7.770 -0.531 1.00 0.00 C ATOM 459 C LEU A 30 -1.005 8.650 0.562 1.00 0.00 C ATOM 460 O LEU A 30 -1.096 9.867 0.514 1.00 0.00 O ATOM 461 CB LEU A 30 -2.970 7.322 -0.225 1.00 0.00 C ATOM 462 CG LEU A 30 -3.771 7.215 -1.527 1.00 0.00 C ATOM 463 CD1 LEU A 30 -4.942 6.248 -1.331 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.317 8.592 -1.908 1.00 0.00 C ATOM 0 H LEU A 30 -1.067 5.763 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.580 8.281 -1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.959 6.359 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.447 8.034 0.448 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.119 6.847 -2.319 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.511 6.173 -2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.560 5.264 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.590 6.618 -0.536 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.886 8.514 -2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.966 8.959 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.488 9.286 -2.049 1.00 0.00 H new ATOM 476 N GLY A 31 -0.449 7.982 1.568 1.00 0.00 N ATOM 477 CA GLY A 31 0.107 8.686 2.718 1.00 0.00 C ATOM 478 C GLY A 31 1.164 9.716 2.299 1.00 0.00 C ATOM 479 O GLY A 31 1.085 10.881 2.692 1.00 0.00 O ATOM 0 H GLY A 31 -0.372 6.966 1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.695 9.188 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.553 7.966 3.404 1.00 0.00 H new ATOM 483 N ILE A 32 2.155 9.290 1.515 1.00 0.00 N ATOM 484 CA ILE A 32 3.212 10.205 1.081 1.00 0.00 C ATOM 485 C ILE A 32 2.690 11.227 0.072 1.00 0.00 C ATOM 486 O ILE A 32 2.990 12.416 0.173 1.00 0.00 O ATOM 487 CB ILE A 32 4.363 9.424 0.444 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.709 8.202 1.303 1.00 0.00 C ATOM 489 CG2 ILE A 32 5.591 10.331 0.333 1.00 0.00 C ATOM 490 CD1 ILE A 32 4.879 8.619 2.767 1.00 0.00 C ATOM 0 H ILE A 32 2.248 8.334 1.172 1.00 0.00 H new ATOM 0 HA ILE A 32 3.565 10.734 1.966 1.00 0.00 H new ATOM 0 HB ILE A 32 4.061 9.088 -0.548 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.921 7.454 1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.627 7.740 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.413 9.777 -0.121 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.350 11.195 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.886 10.668 1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.125 7.744 3.368 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.683 9.351 2.846 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.950 9.060 3.130 1.00 0.00 H new ATOM 502 N LEU A 33 1.913 10.761 -0.903 1.00 0.00 N ATOM 503 CA LEU A 33 1.369 11.659 -1.918 1.00 0.00 C ATOM 504 C LEU A 33 0.498 12.724 -1.263 1.00 0.00 C ATOM 505 O LEU A 33 0.616 13.911 -1.565 1.00 0.00 O ATOM 506 CB LEU A 33 0.535 10.869 -2.935 1.00 0.00 C ATOM 507 CG LEU A 33 1.424 9.869 -3.690 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.552 9.027 -4.622 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.477 10.612 -4.522 1.00 0.00 C ATOM 0 H LEU A 33 1.649 9.782 -1.011 1.00 0.00 H new ATOM 0 HA LEU A 33 2.199 12.141 -2.435 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.268 10.338 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.065 11.554 -3.641 1.00 0.00 H new ATOM 0 HG LEU A 33 1.930 9.229 -2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.177 8.315 -5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.191 8.486 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.047 9.679 -5.335 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.099 9.890 -5.051 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.980 11.260 -5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.102 11.215 -3.863 1.00 0.00 H new ATOM 521 N ILE A 34 -0.378 12.284 -0.370 1.00 0.00 N ATOM 522 CA ILE A 34 -1.280 13.204 0.328 1.00 0.00 C ATOM 523 C ILE A 34 -0.506 14.240 1.144 1.00 0.00 C ATOM 524 O ILE A 34 -0.816 15.429 1.100 1.00 0.00 O ATOM 525 CB ILE A 34 -2.211 12.432 1.265 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.266 11.688 0.441 1.00 0.00 C ATOM 527 CG2 ILE A 34 -2.905 13.410 2.213 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.943 10.624 1.307 1.00 0.00 C ATOM 0 H ILE A 34 -0.487 11.304 -0.110 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.864 13.721 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.629 11.714 1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.009 12.391 0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.800 11.221 -0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.568 12.861 2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.156 13.940 2.801 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.486 14.128 1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.693 10.097 0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.196 9.914 1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.423 11.102 2.161 1.00 0.00 H new ATOM 540 N VAL A 35 0.491 13.787 1.897 1.00 0.00 N ATOM 541 CA VAL A 35 1.277 14.702 2.725 1.00 0.00 C ATOM 542 C VAL A 35 1.898 15.810 1.878 1.00 0.00 C ATOM 543 O VAL A 35 1.745 16.994 2.183 1.00 0.00 O ATOM 544 CB VAL A 35 2.380 13.934 3.456 1.00 0.00 C ATOM 545 CG1 VAL A 35 3.253 14.917 4.240 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.746 12.935 4.426 1.00 0.00 C ATOM 0 H VAL A 35 0.773 12.808 1.953 1.00 0.00 H new ATOM 0 HA VAL A 35 0.607 15.158 3.454 1.00 0.00 H new ATOM 0 HB VAL A 35 2.994 13.401 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.039 14.370 4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.704 15.632 3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.639 15.450 4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.530 12.387 4.948 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.134 13.471 5.151 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.122 12.235 3.871 1.00 0.00 H new ATOM 556 N LEU A 36 2.594 15.424 0.814 1.00 0.00 N ATOM 557 CA LEU A 36 3.228 16.400 -0.065 1.00 0.00 C ATOM 558 C LEU A 36 2.173 17.248 -0.770 1.00 0.00 C ATOM 559 O LEU A 36 2.392 18.428 -1.043 1.00 0.00 O ATOM 560 CB LEU A 36 4.093 15.683 -1.108 1.00 0.00 C ATOM 561 CG LEU A 36 5.499 15.456 -0.547 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.411 14.755 0.810 1.00 0.00 C ATOM 563 CD2 LEU A 36 6.297 14.581 -1.515 1.00 0.00 C ATOM 0 H LEU A 36 2.733 14.451 0.541 1.00 0.00 H new ATOM 0 HA LEU A 36 3.858 17.052 0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.640 14.729 -1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.147 16.277 -2.020 1.00 0.00 H new ATOM 0 HG LEU A 36 5.995 16.419 -0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.415 14.597 1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.843 15.375 1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.912 13.793 0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.299 14.418 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.795 13.621 -1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.367 15.079 -2.482 1.00 0.00 H new ATOM 575 N SER A 37 1.031 16.635 -1.064 1.00 0.00 N ATOM 576 CA SER A 37 -0.055 17.335 -1.742 1.00 0.00 C ATOM 577 C SER A 37 -0.564 18.508 -0.910 1.00 0.00 C ATOM 578 O SER A 37 -0.943 19.545 -1.452 1.00 0.00 O ATOM 579 CB SER A 37 -1.207 16.369 -2.014 1.00 0.00 C ATOM 580 OG SER A 37 -0.757 15.333 -2.876 1.00 0.00 O ATOM 0 H SER A 37 0.834 15.659 -0.845 1.00 0.00 H new ATOM 0 HA SER A 37 0.334 17.723 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.571 15.946 -1.078 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.042 16.900 -2.470 1.00 0.00 H new ATOM 0 HG SER A 37 0.078 14.957 -2.527 1.00 0.00 H new ATOM 586 N ARG A 38 -0.584 18.336 0.407 1.00 0.00 N ATOM 587 CA ARG A 38 -1.063 19.390 1.294 1.00 0.00 C ATOM 588 C ARG A 38 -0.258 20.673 1.102 1.00 0.00 C ATOM 589 O ARG A 38 -0.794 21.776 1.219 1.00 0.00 O ATOM 590 CB ARG A 38 -0.962 18.932 2.752 1.00 0.00 C ATOM 591 CG ARG A 38 -2.152 18.020 3.098 1.00 0.00 C ATOM 592 CD ARG A 38 -3.451 18.832 3.232 1.00 0.00 C ATOM 593 NE ARG A 38 -4.020 18.652 4.562 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.290 18.949 4.811 1.00 0.00 C ATOM 595 NH1 ARG A 38 -6.052 19.406 3.855 1.00 0.00 N ATOM 596 NH2 ARG A 38 -5.776 18.784 6.011 1.00 0.00 N ATOM 0 H ARG A 38 -0.278 17.486 0.880 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.105 19.595 1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.025 18.398 2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.951 19.798 3.414 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.271 17.263 2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.951 17.493 4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.249 19.888 3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.168 18.513 2.475 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.433 18.292 5.314 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.672 19.535 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.028 19.634 4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.180 18.427 6.758 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.752 19.012 6.202 1.00 0.00 H new ATOM 610 N ARG A 39 1.029 20.524 0.811 1.00 0.00 N ATOM 611 CA ARG A 39 1.894 21.683 0.610 1.00 0.00 C ATOM 612 C ARG A 39 1.437 22.497 -0.598 1.00 0.00 C ATOM 613 O ARG A 39 1.627 23.712 -0.646 1.00 0.00 O ATOM 614 CB ARG A 39 3.340 21.229 0.400 1.00 0.00 C ATOM 615 CG ARG A 39 3.847 20.538 1.667 1.00 0.00 C ATOM 616 CD ARG A 39 5.305 20.118 1.470 1.00 0.00 C ATOM 617 NE ARG A 39 6.176 21.288 1.487 1.00 0.00 N ATOM 618 CZ ARG A 39 6.635 21.787 2.631 1.00 0.00 C ATOM 619 NH1 ARG A 39 6.299 21.238 3.766 1.00 0.00 N ATOM 620 NH2 ARG A 39 7.421 22.829 2.617 1.00 0.00 N ATOM 0 H ARG A 39 1.494 19.622 0.709 1.00 0.00 H new ATOM 0 HA ARG A 39 1.834 22.310 1.500 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.399 20.546 -0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.971 22.086 0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.763 21.212 2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.233 19.665 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.600 19.425 2.258 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.413 19.589 0.523 1.00 0.00 H new ATOM 0 HE ARG A 39 6.437 21.731 0.606 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.683 20.425 3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.652 21.622 4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.682 23.259 1.730 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.774 23.213 3.493 1.00 0.00 H new ATOM 634 N CYS A 40 0.842 21.819 -1.573 1.00 0.00 N ATOM 635 CA CYS A 40 0.369 22.488 -2.781 1.00 0.00 C ATOM 636 C CYS A 40 -0.657 23.570 -2.448 1.00 0.00 C ATOM 637 O CYS A 40 -0.594 24.680 -2.978 1.00 0.00 O ATOM 638 CB CYS A 40 -0.257 21.465 -3.731 1.00 0.00 C ATOM 639 SG CYS A 40 0.942 20.155 -4.083 1.00 0.00 S ATOM 0 H CYS A 40 0.676 20.813 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 40 1.225 22.962 -3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.155 21.040 -3.284 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.562 21.952 -4.657 1.00 0.00 H new ATOM 0 HG CYS A 40 0.410 19.284 -4.888 1.00 0.00 H new ATOM 645 N ARG A 41 -1.607 23.242 -1.574 1.00 0.00 N ATOM 646 CA ARG A 41 -2.640 24.201 -1.192 1.00 0.00 C ATOM 647 C ARG A 41 -2.018 25.461 -0.600 1.00 0.00 C ATOM 648 O ARG A 41 -2.442 26.577 -0.902 1.00 0.00 O ATOM 649 CB ARG A 41 -3.589 23.573 -0.170 1.00 0.00 C ATOM 650 CG ARG A 41 -4.612 24.617 0.282 1.00 0.00 C ATOM 651 CD ARG A 41 -5.783 23.919 0.974 1.00 0.00 C ATOM 652 NE ARG A 41 -5.317 23.204 2.156 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.175 22.678 3.021 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.459 22.801 2.823 1.00 0.00 N ATOM 655 NH2 ARG A 41 -5.735 22.039 4.070 1.00 0.00 N ATOM 0 H ARG A 41 -1.683 22.331 -1.122 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.198 24.473 -2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.098 22.715 -0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.026 23.205 0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.145 25.328 0.963 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.970 25.186 -0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.537 24.653 1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.260 23.223 0.284 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.315 23.106 2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.803 23.301 2.003 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.119 22.397 3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.731 21.944 4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.395 21.635 4.735 1.00 0.00 H new ATOM 669 N CYS A 42 -1.015 25.274 0.246 1.00 0.00 N ATOM 670 CA CYS A 42 -0.344 26.403 0.877 1.00 0.00 C ATOM 671 C CYS A 42 0.592 27.096 -0.112 1.00 0.00 C ATOM 672 O CYS A 42 0.761 28.314 -0.071 1.00 0.00 O ATOM 673 CB CYS A 42 0.451 25.918 2.092 1.00 0.00 C ATOM 674 SG CYS A 42 -0.587 26.018 3.574 1.00 0.00 S ATOM 0 H CYS A 42 -0.650 24.359 0.510 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.099 27.120 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.783 24.892 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.346 26.526 2.221 1.00 0.00 H new ATOM 0 HG CYS A 42 0.088 25.604 4.605 1.00 0.00 H new ATOM 680 N LYS A 43 1.203 26.311 -0.994 1.00 0.00 N ATOM 681 CA LYS A 43 2.128 26.859 -1.983 1.00 0.00 C ATOM 682 C LYS A 43 1.384 27.520 -3.144 1.00 0.00 C ATOM 683 O LYS A 43 1.902 28.440 -3.776 1.00 0.00 O ATOM 684 CB LYS A 43 3.029 25.748 -2.530 1.00 0.00 C ATOM 685 CG LYS A 43 4.095 25.385 -1.494 1.00 0.00 C ATOM 686 CD LYS A 43 5.022 24.313 -2.071 1.00 0.00 C ATOM 687 CE LYS A 43 6.109 23.973 -1.048 1.00 0.00 C ATOM 688 NZ LYS A 43 7.448 24.061 -1.696 1.00 0.00 N ATOM 0 H LYS A 43 1.076 25.300 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 43 2.731 27.618 -1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.431 24.869 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.504 26.075 -3.455 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.670 26.270 -1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.622 25.020 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.450 23.419 -2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.476 24.669 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.056 24.660 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.950 22.970 -0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.186 23.830 -1.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.495 23.388 -2.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.598 25.026 -2.053 1.00 0.00 H new ATOM 702 N PHE A 44 0.179 27.037 -3.433 1.00 0.00 N ATOM 703 CA PHE A 44 -0.608 27.583 -4.539 1.00 0.00 C ATOM 704 C PHE A 44 -1.020 29.027 -4.276 1.00 0.00 C ATOM 705 O PHE A 44 -0.878 29.887 -5.144 1.00 0.00 O ATOM 706 CB PHE A 44 -1.864 26.735 -4.749 1.00 0.00 C ATOM 707 CG PHE A 44 -2.820 27.460 -5.667 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.738 28.374 -5.135 1.00 0.00 C ATOM 709 CD2 PHE A 44 -2.795 27.216 -7.046 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.633 29.042 -5.980 1.00 0.00 C ATOM 711 CE2 PHE A 44 -3.688 27.885 -7.892 1.00 0.00 C ATOM 712 CZ PHE A 44 -4.608 28.798 -7.358 1.00 0.00 C ATOM 0 H PHE A 44 -0.272 26.277 -2.924 1.00 0.00 H new ATOM 0 HA PHE A 44 0.017 27.561 -5.432 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.595 25.769 -5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.345 26.536 -3.791 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.756 28.564 -4.072 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.087 26.512 -7.457 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.342 29.745 -5.569 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.668 27.698 -8.955 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.298 29.313 -8.010 1.00 0.00 H new ATOM 722 N ASN A 45 -1.536 29.287 -3.081 1.00 0.00 N ATOM 723 CA ASN A 45 -1.969 30.632 -2.731 1.00 0.00 C ATOM 724 C ASN A 45 -0.906 31.345 -1.906 1.00 0.00 C ATOM 725 O ASN A 45 -0.008 30.711 -1.351 1.00 0.00 O ATOM 726 CB ASN A 45 -3.283 30.569 -1.947 1.00 0.00 C ATOM 727 CG ASN A 45 -3.241 29.426 -0.939 1.00 0.00 C ATOM 728 OD1 ASN A 45 -2.166 28.921 -0.615 1.00 0.00 O ATOM 729 ND2 ASN A 45 -4.355 28.987 -0.420 1.00 0.00 N ATOM 0 H ASN A 45 -1.664 28.592 -2.346 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.125 31.194 -3.652 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.452 31.514 -1.430 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.118 30.428 -2.633 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.337 28.223 0.256 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.244 29.407 -0.690 1.00 0.00 H new