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 K(o=0,f=-1.7!) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00596 USER MOD Single : A 17 GLN : amide:sc= -0.022 K(o=-0.022,f=-1.5!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -1.05 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 :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -1.925 -18.401 3.632 1.00 0.00 N ATOM 192 CA TYR A 13 -1.981 -16.943 3.672 1.00 0.00 C ATOM 193 C TYR A 13 -1.604 -16.356 2.316 1.00 0.00 C ATOM 194 O TYR A 13 -1.009 -15.283 2.239 1.00 0.00 O ATOM 195 CB TYR A 13 -1.016 -16.417 4.737 1.00 0.00 C ATOM 196 CG TYR A 13 -1.284 -17.110 6.050 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.364 -16.712 6.845 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.449 -18.150 6.474 1.00 0.00 C ATOM 199 CE1 TYR A 13 -2.612 -17.357 8.063 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.695 -18.794 7.690 1.00 0.00 C ATOM 201 CZ TYR A 13 -1.776 -18.397 8.486 1.00 0.00 C ATOM 202 OH TYR A 13 -2.019 -19.033 9.686 1.00 0.00 O ATOM 0 HA TYR A 13 -3.000 -16.643 3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.014 -16.591 4.426 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.137 -15.340 4.852 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.007 -15.907 6.519 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.386 -18.455 5.861 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.448 -17.052 8.676 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.051 -19.598 8.015 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.346 -19.731 9.828 1.00 0.00 H new ATOM 212 N GLN A 14 -1.942 -17.070 1.251 1.00 0.00 N ATOM 213 CA GLN A 14 -1.615 -16.611 -0.096 1.00 0.00 C ATOM 214 C GLN A 14 -2.086 -15.176 -0.322 1.00 0.00 C ATOM 215 O GLN A 14 -1.321 -14.333 -0.788 1.00 0.00 O ATOM 216 CB GLN A 14 -2.275 -17.527 -1.127 1.00 0.00 C ATOM 217 CG GLN A 14 -1.752 -18.955 -0.958 1.00 0.00 C ATOM 218 CD GLN A 14 -2.514 -19.898 -1.884 1.00 0.00 C ATOM 219 OE1 GLN A 14 -3.566 -19.536 -2.410 1.00 0.00 O ATOM 220 NE2 GLN A 14 -2.044 -21.093 -2.114 1.00 0.00 N ATOM 0 H GLN A 14 -2.437 -17.961 1.290 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.531 -16.640 -0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.358 -17.509 -1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.063 -17.169 -2.134 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.686 -18.991 -1.184 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.869 -19.275 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.172 -21.391 -1.677 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.549 -21.729 -2.731 1.00 0.00 H new ATOM 229 N SER A 15 -3.346 -14.907 -0.004 1.00 0.00 N ATOM 230 CA SER A 15 -3.902 -13.569 -0.193 1.00 0.00 C ATOM 231 C SER A 15 -3.586 -12.657 0.991 1.00 0.00 C ATOM 232 O SER A 15 -3.393 -11.452 0.822 1.00 0.00 O ATOM 233 CB SER A 15 -5.417 -13.659 -0.372 1.00 0.00 C ATOM 234 OG SER A 15 -6.012 -14.050 0.859 1.00 0.00 O ATOM 0 H SER A 15 -3.999 -15.589 0.383 1.00 0.00 H new ATOM 0 HA SER A 15 -3.444 -13.141 -1.085 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.815 -12.696 -0.692 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.661 -14.380 -1.152 1.00 0.00 H new ATOM 0 HG SER A 15 -6.984 -14.107 0.749 1.00 0.00 H new ATOM 240 N LEU A 16 -3.555 -13.230 2.189 1.00 0.00 N ATOM 241 CA LEU A 16 -3.283 -12.451 3.394 1.00 0.00 C ATOM 242 C LEU A 16 -1.795 -12.138 3.538 1.00 0.00 C ATOM 243 O LEU A 16 -1.408 -11.292 4.343 1.00 0.00 O ATOM 244 CB LEU A 16 -3.764 -13.220 4.625 1.00 0.00 C ATOM 245 CG LEU A 16 -4.031 -12.241 5.769 1.00 0.00 C ATOM 246 CD1 LEU A 16 -5.479 -11.755 5.700 1.00 0.00 C ATOM 247 CD2 LEU A 16 -3.797 -12.948 7.107 1.00 0.00 C ATOM 0 H LEU A 16 -3.714 -14.224 2.353 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.821 -11.507 3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.672 -13.775 4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.013 -13.951 4.926 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.357 -11.389 5.681 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.668 -11.057 6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.650 -11.254 4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.153 -12.607 5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.987 -12.252 7.924 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.472 -13.800 7.191 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.765 -13.296 7.159 1.00 0.00 H new ATOM 259 N GLN A 17 -0.962 -12.828 2.765 1.00 0.00 N ATOM 260 CA GLN A 17 0.483 -12.611 2.836 1.00 0.00 C ATOM 261 C GLN A 17 0.861 -11.211 2.354 1.00 0.00 C ATOM 262 O GLN A 17 1.607 -10.499 3.025 1.00 0.00 O ATOM 263 CB GLN A 17 1.211 -13.658 1.988 1.00 0.00 C ATOM 264 CG GLN A 17 2.648 -13.202 1.732 1.00 0.00 C ATOM 265 CD GLN A 17 3.508 -14.398 1.339 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.988 -15.492 1.119 1.00 0.00 O ATOM 267 NE2 GLN A 17 4.800 -14.256 1.237 1.00 0.00 N ATOM 0 H GLN A 17 -1.255 -13.534 2.090 1.00 0.00 H new ATOM 0 HA GLN A 17 0.784 -12.707 3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.210 -14.620 2.500 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.690 -13.800 1.041 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.666 -12.454 0.940 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.054 -12.729 2.626 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.229 -13.349 1.420 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.381 -15.052 0.975 1.00 0.00 H new ATOM 276 N ILE A 18 0.355 -10.827 1.185 1.00 0.00 N ATOM 277 CA ILE A 18 0.664 -9.515 0.619 1.00 0.00 C ATOM 278 C ILE A 18 -0.401 -8.485 0.999 1.00 0.00 C ATOM 279 O ILE A 18 -0.213 -7.283 0.810 1.00 0.00 O ATOM 280 CB ILE A 18 0.748 -9.620 -0.908 1.00 0.00 C ATOM 281 CG1 ILE A 18 1.487 -10.907 -1.293 1.00 0.00 C ATOM 282 CG2 ILE A 18 1.503 -8.415 -1.476 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.648 -10.969 -2.810 1.00 0.00 C ATOM 0 H ILE A 18 -0.266 -11.400 0.614 1.00 0.00 H new ATOM 0 HA ILE A 18 1.621 -9.187 1.024 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.262 -9.638 -1.318 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.465 -10.935 -0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.933 -11.777 -0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.558 -8.498 -2.561 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.978 -7.498 -1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.511 -8.390 -1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.173 -11.884 -3.083 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.665 -10.961 -3.281 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.221 -10.106 -3.151 1.00 0.00 H new ATOM 295 N GLY A 19 -1.520 -8.964 1.523 1.00 0.00 N ATOM 296 CA GLY A 19 -2.613 -8.079 1.911 1.00 0.00 C ATOM 297 C GLY A 19 -2.111 -6.849 2.665 1.00 0.00 C ATOM 298 O GLY A 19 -1.713 -5.854 2.060 1.00 0.00 O ATOM 0 H GLY A 19 -1.696 -9.955 1.689 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.157 -7.762 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.318 -8.626 2.537 1.00 0.00 H new ATOM 302 N GLY A 20 -2.156 -6.924 3.990 1.00 0.00 N ATOM 303 CA GLY A 20 -1.730 -5.815 4.840 1.00 0.00 C ATOM 304 C GLY A 20 -0.519 -5.081 4.265 1.00 0.00 C ATOM 305 O GLY A 20 -0.400 -3.864 4.408 1.00 0.00 O ATOM 0 H GLY A 20 -2.484 -7.743 4.502 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.555 -5.113 4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.486 -6.193 5.833 1.00 0.00 H new ATOM 309 N LEU A 21 0.387 -5.820 3.633 1.00 0.00 N ATOM 310 CA LEU A 21 1.590 -5.210 3.066 1.00 0.00 C ATOM 311 C LEU A 21 1.244 -4.135 2.035 1.00 0.00 C ATOM 312 O LEU A 21 1.764 -3.020 2.094 1.00 0.00 O ATOM 313 CB LEU A 21 2.462 -6.285 2.408 1.00 0.00 C ATOM 314 CG LEU A 21 3.502 -6.790 3.412 1.00 0.00 C ATOM 315 CD1 LEU A 21 3.997 -8.171 2.979 1.00 0.00 C ATOM 316 CD2 LEU A 21 4.689 -5.822 3.458 1.00 0.00 C ATOM 0 H LEU A 21 0.316 -6.829 3.500 1.00 0.00 H new ATOM 0 HA LEU A 21 2.136 -4.737 3.882 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.840 -7.113 2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.960 -5.876 1.529 1.00 0.00 H new ATOM 0 HG LEU A 21 3.046 -6.854 4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.738 -8.532 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.157 -8.865 2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.450 -8.102 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.427 -6.185 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.144 -5.757 2.470 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.342 -4.835 3.764 1.00 0.00 H new ATOM 328 N VAL A 22 0.378 -4.476 1.086 1.00 0.00 N ATOM 329 CA VAL A 22 -0.008 -3.531 0.040 1.00 0.00 C ATOM 330 C VAL A 22 -0.855 -2.388 0.599 1.00 0.00 C ATOM 331 O VAL A 22 -0.617 -1.219 0.289 1.00 0.00 O ATOM 332 CB VAL A 22 -0.799 -4.258 -1.048 1.00 0.00 C ATOM 333 CG1 VAL A 22 -1.329 -3.242 -2.060 1.00 0.00 C ATOM 334 CG2 VAL A 22 0.118 -5.255 -1.761 1.00 0.00 C ATOM 0 H VAL A 22 -0.067 -5.391 1.018 1.00 0.00 H new ATOM 0 HA VAL A 22 0.905 -3.108 -0.378 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.636 -4.790 -0.595 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.893 -3.761 -2.835 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.980 -2.529 -1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.493 -2.710 -2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.443 -5.775 -2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.954 -4.721 -2.213 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.497 -5.980 -1.041 1.00 0.00 H new ATOM 344 N ILE A 23 -1.852 -2.732 1.404 1.00 0.00 N ATOM 345 CA ILE A 23 -2.742 -1.727 1.980 1.00 0.00 C ATOM 346 C ILE A 23 -1.985 -0.759 2.886 1.00 0.00 C ATOM 347 O ILE A 23 -2.173 0.457 2.806 1.00 0.00 O ATOM 348 CB ILE A 23 -3.846 -2.416 2.784 1.00 0.00 C ATOM 349 CG1 ILE A 23 -4.642 -3.338 1.857 1.00 0.00 C ATOM 350 CG2 ILE A 23 -4.779 -1.363 3.387 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.536 -4.255 2.693 1.00 0.00 C ATOM 0 H ILE A 23 -2.066 -3.692 1.673 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.176 -1.156 1.159 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.401 -3.001 3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.249 -2.746 1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.962 -3.933 1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.564 -1.857 3.959 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.210 -0.706 4.045 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.229 -0.774 2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.103 -4.911 2.033 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.918 -4.857 3.360 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.225 -3.651 3.283 1.00 0.00 H new ATOM 363 N ALA A 24 -1.137 -1.302 3.754 1.00 0.00 N ATOM 364 CA ALA A 24 -0.369 -0.474 4.677 1.00 0.00 C ATOM 365 C ALA A 24 0.519 0.506 3.921 1.00 0.00 C ATOM 366 O ALA A 24 0.603 1.683 4.274 1.00 0.00 O ATOM 367 CB ALA A 24 0.495 -1.364 5.572 1.00 0.00 C ATOM 0 H ALA A 24 -0.965 -2.304 3.838 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.068 0.096 5.289 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.067 -0.742 6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.145 -2.039 6.140 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.179 -1.946 4.955 1.00 0.00 H new ATOM 373 N GLY A 25 1.182 0.014 2.881 1.00 0.00 N ATOM 374 CA GLY A 25 2.061 0.861 2.085 1.00 0.00 C ATOM 375 C GLY A 25 1.285 2.010 1.453 1.00 0.00 C ATOM 376 O GLY A 25 1.796 3.123 1.330 1.00 0.00 O ATOM 0 H GLY A 25 1.129 -0.957 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.858 1.258 2.714 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.537 0.266 1.305 1.00 0.00 H new ATOM 380 N ILE A 26 0.049 1.734 1.049 1.00 0.00 N ATOM 381 CA ILE A 26 -0.781 2.754 0.426 1.00 0.00 C ATOM 382 C ILE A 26 -1.081 3.898 1.397 1.00 0.00 C ATOM 383 O ILE A 26 -1.011 5.066 1.024 1.00 0.00 O ATOM 384 CB ILE A 26 -2.089 2.135 -0.065 1.00 0.00 C ATOM 385 CG1 ILE A 26 -1.804 1.286 -1.307 1.00 0.00 C ATOM 386 CG2 ILE A 26 -3.073 3.248 -0.424 1.00 0.00 C ATOM 387 CD1 ILE A 26 -3.026 0.427 -1.636 1.00 0.00 C ATOM 0 H ILE A 26 -0.395 0.820 1.141 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.231 3.164 -0.421 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.519 1.510 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.562 1.930 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.936 0.650 -1.133 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.007 2.809 -0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.268 3.860 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.647 3.871 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.820 -0.176 -2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.247 -0.228 -0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.883 1.072 -1.829 1.00 0.00 H new ATOM 399 N LEU A 27 -1.419 3.558 2.642 1.00 0.00 N ATOM 400 CA LEU A 27 -1.734 4.578 3.645 1.00 0.00 C ATOM 401 C LEU A 27 -0.537 5.501 3.878 1.00 0.00 C ATOM 402 O LEU A 27 -0.682 6.720 3.903 1.00 0.00 O ATOM 403 CB LEU A 27 -2.136 3.906 4.964 1.00 0.00 C ATOM 404 CG LEU A 27 -2.676 4.951 5.955 1.00 0.00 C ATOM 405 CD1 LEU A 27 -3.981 5.568 5.433 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.946 4.277 7.302 1.00 0.00 C ATOM 0 H LEU A 27 -1.481 2.597 2.978 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.565 5.178 3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.895 3.147 4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.275 3.396 5.397 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.933 5.740 6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.347 6.305 6.148 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.796 6.053 4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.728 4.785 5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.329 5.014 8.008 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.682 3.484 7.171 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.020 3.852 7.688 1.00 0.00 H new ATOM 418 N PHE A 28 0.640 4.908 4.047 1.00 0.00 N ATOM 419 CA PHE A 28 1.860 5.674 4.272 1.00 0.00 C ATOM 420 C PHE A 28 2.254 6.446 3.013 1.00 0.00 C ATOM 421 O PHE A 28 2.737 7.570 3.097 1.00 0.00 O ATOM 422 CB PHE A 28 3.000 4.736 4.682 1.00 0.00 C ATOM 423 CG PHE A 28 3.035 4.614 6.185 1.00 0.00 C ATOM 424 CD1 PHE A 28 2.079 3.836 6.848 1.00 0.00 C ATOM 425 CD2 PHE A 28 4.021 5.284 6.919 1.00 0.00 C ATOM 426 CE1 PHE A 28 2.110 3.726 8.243 1.00 0.00 C ATOM 427 CE2 PHE A 28 4.053 5.176 8.314 1.00 0.00 C ATOM 428 CZ PHE A 28 3.096 4.398 8.976 1.00 0.00 C ATOM 0 H PHE A 28 0.775 3.897 4.032 1.00 0.00 H new ATOM 0 HA PHE A 28 1.674 6.388 5.074 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.858 3.754 4.230 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.952 5.121 4.315 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.317 3.320 6.283 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.758 5.885 6.408 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.374 3.123 8.754 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.815 5.692 8.879 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.118 4.316 10.053 1.00 0.00 H new ATOM 438 N ILE A 29 2.035 5.837 1.849 1.00 0.00 N ATOM 439 CA ILE A 29 2.361 6.488 0.577 1.00 0.00 C ATOM 440 C ILE A 29 1.484 7.716 0.408 1.00 0.00 C ATOM 441 O ILE A 29 1.963 8.801 0.076 1.00 0.00 O ATOM 442 CB ILE A 29 2.140 5.527 -0.592 1.00 0.00 C ATOM 443 CG1 ILE A 29 3.358 4.607 -0.726 1.00 0.00 C ATOM 444 CG2 ILE A 29 1.951 6.325 -1.885 1.00 0.00 C ATOM 445 CD1 ILE A 29 3.040 3.465 -1.694 1.00 0.00 C ATOM 0 H ILE A 29 1.637 4.902 1.758 1.00 0.00 H new ATOM 0 HA ILE A 29 3.411 6.781 0.586 1.00 0.00 H new ATOM 0 HB ILE A 29 1.249 4.927 -0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.216 5.174 -1.087 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.630 4.204 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.794 5.638 -2.717 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.085 6.979 -1.786 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.840 6.927 -2.074 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.909 2.813 -1.786 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.195 2.891 -1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.789 3.876 -2.672 1.00 0.00 H new ATOM 457 N LEU A 30 0.205 7.547 0.716 1.00 0.00 N ATOM 458 CA LEU A 30 -0.729 8.639 0.684 1.00 0.00 C ATOM 459 C LEU A 30 -0.258 9.575 1.753 1.00 0.00 C ATOM 460 O LEU A 30 -0.368 10.788 1.656 1.00 0.00 O ATOM 461 CB LEU A 30 -2.154 8.156 0.983 1.00 0.00 C ATOM 462 CG LEU A 30 -3.144 8.830 0.029 1.00 0.00 C ATOM 463 CD1 LEU A 30 -3.013 8.220 -1.367 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.573 8.613 0.537 1.00 0.00 C ATOM 0 H LEU A 30 -0.201 6.653 0.991 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.766 9.112 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.211 7.073 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.416 8.387 2.016 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.926 9.897 -0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.719 8.702 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.998 8.370 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.228 7.152 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.277 9.093 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.784 7.545 0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.675 9.047 1.532 1.00 0.00 H new ATOM 476 N GLY A 31 0.268 8.948 2.796 1.00 0.00 N ATOM 477 CA GLY A 31 0.780 9.682 3.947 1.00 0.00 C ATOM 478 C GLY A 31 1.873 10.677 3.544 1.00 0.00 C ATOM 479 O GLY A 31 1.812 11.855 3.899 1.00 0.00 O ATOM 0 H GLY A 31 0.352 7.934 2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.038 10.216 4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.179 8.979 4.678 1.00 0.00 H new ATOM 483 N ILE A 32 2.880 10.195 2.815 1.00 0.00 N ATOM 484 CA ILE A 32 3.986 11.048 2.387 1.00 0.00 C ATOM 485 C ILE A 32 3.519 12.098 1.386 1.00 0.00 C ATOM 486 O ILE A 32 3.881 13.269 1.490 1.00 0.00 O ATOM 487 CB ILE A 32 5.076 10.193 1.742 1.00 0.00 C ATOM 488 CG1 ILE A 32 5.621 9.198 2.767 1.00 0.00 C ATOM 489 CG2 ILE A 32 6.210 11.095 1.250 1.00 0.00 C ATOM 490 CD1 ILE A 32 6.424 8.116 2.044 1.00 0.00 C ATOM 0 H ILE A 32 2.952 9.224 2.511 1.00 0.00 H new ATOM 0 HA ILE A 32 4.378 11.557 3.267 1.00 0.00 H new ATOM 0 HB ILE A 32 4.655 9.647 0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.253 9.713 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.800 8.747 3.325 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.987 10.484 0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.821 11.801 0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.631 11.643 2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.814 7.405 2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.778 7.595 1.337 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.253 8.576 1.506 1.00 0.00 H new ATOM 502 N LEU A 33 2.712 11.675 0.419 1.00 0.00 N ATOM 503 CA LEU A 33 2.207 12.601 -0.588 1.00 0.00 C ATOM 504 C LEU A 33 1.331 13.656 0.070 1.00 0.00 C ATOM 505 O LEU A 33 1.444 14.841 -0.228 1.00 0.00 O ATOM 506 CB LEU A 33 1.399 11.841 -1.647 1.00 0.00 C ATOM 507 CG LEU A 33 2.308 10.864 -2.406 1.00 0.00 C ATOM 508 CD1 LEU A 33 1.469 10.046 -3.388 1.00 0.00 C ATOM 509 CD2 LEU A 33 3.386 11.630 -3.185 1.00 0.00 C ATOM 0 H LEU A 33 2.397 10.711 0.311 1.00 0.00 H new ATOM 0 HA LEU A 33 3.053 13.090 -1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.584 11.296 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.947 12.546 -2.345 1.00 0.00 H new ATOM 0 HG LEU A 33 2.790 10.204 -1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.114 9.352 -3.927 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.711 9.486 -2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.983 10.716 -4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.022 10.923 -3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.910 12.300 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.992 12.212 -2.491 1.00 0.00 H new ATOM 521 N ILE A 34 0.461 13.208 0.966 1.00 0.00 N ATOM 522 CA ILE A 34 -0.445 14.119 1.672 1.00 0.00 C ATOM 523 C ILE A 34 0.328 15.158 2.478 1.00 0.00 C ATOM 524 O ILE A 34 0.013 16.347 2.433 1.00 0.00 O ATOM 525 CB ILE A 34 -1.348 13.336 2.630 1.00 0.00 C ATOM 526 CG1 ILE A 34 -2.484 12.677 1.849 1.00 0.00 C ATOM 527 CG2 ILE A 34 -1.944 14.293 3.666 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.133 11.599 2.720 1.00 0.00 C ATOM 0 H ILE A 34 0.360 12.226 1.223 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.046 14.626 0.917 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.757 12.569 3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.224 13.423 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.101 12.236 0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.587 13.736 4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.140 14.766 4.230 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.530 15.059 3.159 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.945 11.125 2.168 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.388 10.849 2.986 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.529 12.054 3.628 1.00 0.00 H new ATOM 540 N VAL A 35 1.327 14.706 3.228 1.00 0.00 N ATOM 541 CA VAL A 35 2.120 15.612 4.052 1.00 0.00 C ATOM 542 C VAL A 35 2.744 16.719 3.206 1.00 0.00 C ATOM 543 O VAL A 35 2.620 17.901 3.527 1.00 0.00 O ATOM 544 CB VAL A 35 3.225 14.834 4.766 1.00 0.00 C ATOM 545 CG1 VAL A 35 4.247 15.815 5.341 1.00 0.00 C ATOM 546 CG2 VAL A 35 2.616 14.010 5.903 1.00 0.00 C ATOM 0 H VAL A 35 1.606 13.726 3.283 1.00 0.00 H new ATOM 0 HA VAL A 35 1.457 16.068 4.787 1.00 0.00 H new ATOM 0 HB VAL A 35 3.717 14.168 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.036 15.262 5.851 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.681 16.404 4.533 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.754 16.480 6.050 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.404 13.455 6.412 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.124 14.676 6.612 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.885 13.311 5.495 1.00 0.00 H new ATOM 556 N LEU A 36 3.418 16.332 2.129 1.00 0.00 N ATOM 557 CA LEU A 36 4.062 17.304 1.251 1.00 0.00 C ATOM 558 C LEU A 36 3.027 18.178 0.545 1.00 0.00 C ATOM 559 O LEU A 36 3.263 19.360 0.303 1.00 0.00 O ATOM 560 CB LEU A 36 4.912 16.582 0.206 1.00 0.00 C ATOM 561 CG LEU A 36 5.858 17.583 -0.465 1.00 0.00 C ATOM 562 CD1 LEU A 36 7.183 17.637 0.301 1.00 0.00 C ATOM 563 CD2 LEU A 36 6.120 17.146 -1.907 1.00 0.00 C ATOM 0 H LEU A 36 3.533 15.360 1.843 1.00 0.00 H new ATOM 0 HA LEU A 36 4.697 17.943 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.485 15.783 0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.270 16.116 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 36 5.400 18.572 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.852 18.350 -0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.997 17.950 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.644 16.649 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.793 17.857 -2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.576 16.156 -1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.178 17.113 -2.454 1.00 0.00 H new ATOM 575 N SER A 37 1.887 17.585 0.208 1.00 0.00 N ATOM 576 CA SER A 37 0.830 18.318 -0.485 1.00 0.00 C ATOM 577 C SER A 37 0.332 19.490 0.351 1.00 0.00 C ATOM 578 O SER A 37 -0.024 20.539 -0.187 1.00 0.00 O ATOM 579 CB SER A 37 -0.340 17.389 -0.793 1.00 0.00 C ATOM 580 OG SER A 37 -1.557 18.038 -0.454 1.00 0.00 O ATOM 0 H SER A 37 1.671 16.607 0.401 1.00 0.00 H new ATOM 0 HA SER A 37 1.249 18.704 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.339 17.122 -1.850 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.240 16.461 -0.230 1.00 0.00 H new ATOM 0 HG SER A 37 -2.311 17.444 -0.652 1.00 0.00 H new ATOM 586 N ARG A 38 0.294 19.304 1.664 1.00 0.00 N ATOM 587 CA ARG A 38 -0.181 20.355 2.555 1.00 0.00 C ATOM 588 C ARG A 38 0.634 21.630 2.371 1.00 0.00 C ATOM 589 O ARG A 38 0.098 22.735 2.454 1.00 0.00 O ATOM 590 CB ARG A 38 -0.072 19.892 4.006 1.00 0.00 C ATOM 591 CG ARG A 38 -1.471 19.694 4.590 1.00 0.00 C ATOM 592 CD ARG A 38 -2.206 18.617 3.790 1.00 0.00 C ATOM 593 NE ARG A 38 -3.323 19.202 3.057 1.00 0.00 N ATOM 594 CZ ARG A 38 -4.344 19.765 3.693 1.00 0.00 C ATOM 595 NH1 ARG A 38 -4.362 19.796 4.998 1.00 0.00 N ATOM 596 NH2 ARG A 38 -5.329 20.284 3.013 1.00 0.00 N ATOM 0 H ARG A 38 0.583 18.445 2.132 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.222 20.565 2.311 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.490 18.960 4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.477 20.629 4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.402 19.401 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.027 20.631 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.517 18.138 3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.571 17.841 4.463 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.320 19.178 2.037 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.592 19.388 5.528 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.146 20.228 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.315 20.257 1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.113 20.716 3.501 1.00 0.00 H new ATOM 610 N ARG A 39 1.928 21.472 2.119 1.00 0.00 N ATOM 611 CA ARG A 39 2.799 22.624 1.924 1.00 0.00 C ATOM 612 C ARG A 39 2.344 23.444 0.722 1.00 0.00 C ATOM 613 O ARG A 39 2.570 24.653 0.661 1.00 0.00 O ATOM 614 CB ARG A 39 4.243 22.158 1.713 1.00 0.00 C ATOM 615 CG ARG A 39 4.752 21.475 2.983 1.00 0.00 C ATOM 616 CD ARG A 39 5.417 22.512 3.890 1.00 0.00 C ATOM 617 NE ARG A 39 6.600 23.064 3.240 1.00 0.00 N ATOM 618 CZ ARG A 39 7.725 22.363 3.154 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.786 21.162 3.663 1.00 0.00 N ATOM 620 NH2 ARG A 39 8.770 22.874 2.563 1.00 0.00 N ATOM 0 H ARG A 39 2.393 20.567 2.045 1.00 0.00 H new ATOM 0 HA ARG A 39 2.747 23.250 2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.294 21.467 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.878 23.009 1.466 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.925 20.995 3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.464 20.691 2.726 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.712 23.311 4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.695 22.052 4.838 1.00 0.00 H new ATOM 0 HE ARG A 39 6.563 24.004 2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.970 20.762 4.126 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.650 20.623 3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.724 23.813 2.166 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.633 22.335 2.498 1.00 0.00 H new ATOM 634 N CYS A 40 1.705 22.778 -0.234 1.00 0.00 N ATOM 635 CA CYS A 40 1.227 23.454 -1.435 1.00 0.00 C ATOM 636 C CYS A 40 0.226 24.550 -1.083 1.00 0.00 C ATOM 637 O CYS A 40 0.326 25.675 -1.574 1.00 0.00 O ATOM 638 CB CYS A 40 0.565 22.445 -2.375 1.00 0.00 C ATOM 639 SG CYS A 40 1.685 21.050 -2.648 1.00 0.00 S ATOM 0 H CYS A 40 1.507 21.778 -0.202 1.00 0.00 H new ATOM 0 HA CYS A 40 2.084 23.910 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.373 22.093 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.322 22.922 -3.325 1.00 0.00 H new ATOM 0 HG CYS A 40 1.122 20.191 -3.445 1.00 0.00 H new ATOM 645 N ARG A 41 -0.739 24.216 -0.231 1.00 0.00 N ATOM 646 CA ARG A 41 -1.755 25.181 0.176 1.00 0.00 C ATOM 647 C ARG A 41 -1.101 26.434 0.744 1.00 0.00 C ATOM 648 O ARG A 41 -1.547 27.553 0.488 1.00 0.00 O ATOM 649 CB ARG A 41 -2.667 24.563 1.237 1.00 0.00 C ATOM 650 CG ARG A 41 -3.867 25.483 1.478 1.00 0.00 C ATOM 651 CD ARG A 41 -4.719 24.926 2.621 1.00 0.00 C ATOM 652 NE ARG A 41 -5.810 25.844 2.925 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.579 25.672 3.996 1.00 0.00 C ATOM 654 NH1 ARG A 41 -6.367 24.667 4.801 1.00 0.00 N ATOM 655 NH2 ARG A 41 -7.547 26.511 4.242 1.00 0.00 N ATOM 0 H ARG A 41 -0.839 23.292 0.188 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.344 25.451 -0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.008 23.581 0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.115 24.417 2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.524 26.488 1.723 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.465 25.563 0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.120 23.951 2.344 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.101 24.777 3.507 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.987 26.634 2.304 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.610 24.011 4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.958 24.538 5.622 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.713 27.297 3.613 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.138 26.381 5.063 1.00 0.00 H new ATOM 669 N CYS A 42 -0.044 26.235 1.520 1.00 0.00 N ATOM 670 CA CYS A 42 0.668 27.350 2.126 1.00 0.00 C ATOM 671 C CYS A 42 1.538 28.057 1.088 1.00 0.00 C ATOM 672 O CYS A 42 1.673 29.281 1.108 1.00 0.00 O ATOM 673 CB CYS A 42 1.537 26.842 3.280 1.00 0.00 C ATOM 674 SG CYS A 42 0.567 26.838 4.812 1.00 0.00 S ATOM 0 H CYS A 42 0.337 25.316 1.744 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.060 28.064 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.897 25.836 3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.415 27.477 3.395 1.00 0.00 H new ATOM 0 HG CYS A 42 1.304 26.405 5.791 1.00 0.00 H new ATOM 680 N LYS A 43 2.126 27.277 0.183 1.00 0.00 N ATOM 681 CA LYS A 43 2.983 27.838 -0.859 1.00 0.00 C ATOM 682 C LYS A 43 2.162 28.456 -1.991 1.00 0.00 C ATOM 683 O LYS A 43 2.633 29.360 -2.681 1.00 0.00 O ATOM 684 CB LYS A 43 3.894 26.747 -1.427 1.00 0.00 C ATOM 685 CG LYS A 43 4.996 26.424 -0.416 1.00 0.00 C ATOM 686 CD LYS A 43 5.946 25.383 -1.010 1.00 0.00 C ATOM 687 CE LYS A 43 7.018 25.025 0.020 1.00 0.00 C ATOM 688 NZ LYS A 43 8.295 24.719 -0.683 1.00 0.00 N ATOM 0 H LYS A 43 2.026 26.262 0.150 1.00 0.00 H new ATOM 0 HA LYS A 43 3.584 28.626 -0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.313 25.851 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.334 27.079 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.546 27.330 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.557 26.046 0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.391 24.490 -1.298 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.412 25.774 -1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.162 25.852 0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.699 24.165 0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.026 24.475 0.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.152 23.917 -1.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.600 25.551 -1.227 1.00 0.00 H new ATOM 702 N PHE A 44 0.942 27.961 -2.189 1.00 0.00 N ATOM 703 CA PHE A 44 0.083 28.478 -3.255 1.00 0.00 C ATOM 704 C PHE A 44 -0.328 29.923 -2.983 1.00 0.00 C ATOM 705 O PHE A 44 -0.252 30.771 -3.874 1.00 0.00 O ATOM 706 CB PHE A 44 -1.169 27.608 -3.392 1.00 0.00 C ATOM 707 CG PHE A 44 -0.974 26.619 -4.518 1.00 0.00 C ATOM 708 CD1 PHE A 44 0.207 25.871 -4.595 1.00 0.00 C ATOM 709 CD2 PHE A 44 -1.973 26.451 -5.486 1.00 0.00 C ATOM 710 CE1 PHE A 44 0.389 24.956 -5.637 1.00 0.00 C ATOM 711 CE2 PHE A 44 -1.792 25.534 -6.528 1.00 0.00 C ATOM 712 CZ PHE A 44 -0.610 24.787 -6.604 1.00 0.00 C ATOM 0 H PHE A 44 0.529 27.212 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 44 0.652 28.450 -4.184 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.361 27.079 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.040 28.233 -3.590 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.978 26.001 -3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.883 27.029 -5.428 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.300 24.379 -5.696 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.563 25.403 -7.273 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.469 24.080 -7.408 1.00 0.00 H new ATOM 722 N ASN A 45 -0.764 30.190 -1.754 1.00 0.00 N ATOM 723 CA ASN A 45 -1.193 31.535 -1.368 1.00 0.00 C ATOM 724 C ASN A 45 -0.346 32.057 -0.215 1.00 0.00 C ATOM 725 O ASN A 45 -0.864 32.349 0.864 1.00 0.00 O ATOM 726 CB ASN A 45 -2.664 31.512 -0.949 1.00 0.00 C ATOM 727 CG ASN A 45 -3.521 30.973 -2.089 1.00 0.00 C ATOM 728 OD1 ASN A 45 -3.173 31.215 -3.323 1.00 0.00 O flip ATOM 729 ND2 ASN A 45 -4.533 30.316 -1.848 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.830 29.496 -1.009 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.067 32.196 -2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.789 30.889 -0.063 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -2.990 32.517 -0.681 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.802 30.129 -0.882 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.103 29.958 -2.614 1.00 0.00 H new