USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 ASN : amide:sc= -1.83 K(o=-1.9,f=-8.3!) USER MOD Set 1.2: A 32 SER OG : rot 180:sc= -0.032 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -136:sc= -0.949 (180deg=-2.86!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.784! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 165:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 145:sc= -2.49 (180deg=-4.14!) USER MOD Single : A 27 ASN : amide:sc= -1.79 K(o=-1.8,f=-3.4) USER MOD Single : A 28 MET CE :methyl -125:sc= -0.0452 (180deg=-1.09) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -55:sc= 0.477 USER MOD Single : A 46 GLN : amide:sc= -2.21 K(o=-2.2,f=-4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.668 -12.519 6.408 1.00 0.00 N ATOM 194 CA HIS A 16 -5.717 -12.802 5.339 1.00 0.00 C ATOM 195 C HIS A 16 -4.937 -11.546 4.959 1.00 0.00 C ATOM 196 O HIS A 16 -3.733 -11.603 4.713 1.00 0.00 O ATOM 197 CB HIS A 16 -6.444 -13.355 4.113 1.00 0.00 C ATOM 198 CG HIS A 16 -6.835 -14.794 4.248 1.00 0.00 C ATOM 199 ND1 HIS A 16 -7.887 -15.218 5.032 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.309 -15.910 3.692 1.00 0.00 C ATOM 201 CE1 HIS A 16 -7.991 -16.533 4.954 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.045 -16.977 4.146 1.00 0.00 N ATOM 0 HA HIS A 16 -5.013 -13.550 5.702 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.339 -12.759 3.932 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.803 -13.242 3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.467 -15.954 3.017 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.724 -17.141 5.464 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.887 -17.954 3.899 1.00 0.00 H new ATOM 211 N MET A 17 -5.633 -10.415 4.913 1.00 0.00 N ATOM 212 CA MET A 17 -5.006 -9.146 4.563 1.00 0.00 C ATOM 213 C MET A 17 -4.075 -8.674 5.677 1.00 0.00 C ATOM 214 O MET A 17 -2.985 -8.167 5.414 1.00 0.00 O ATOM 215 CB MET A 17 -6.072 -8.083 4.290 1.00 0.00 C ATOM 216 CG MET A 17 -6.521 -8.033 2.839 1.00 0.00 C ATOM 217 SD MET A 17 -6.930 -9.661 2.181 1.00 0.00 S ATOM 218 CE MET A 17 -5.378 -10.115 1.410 1.00 0.00 C ATOM 0 H MET A 17 -6.631 -10.351 5.114 1.00 0.00 H new ATOM 0 HA MET A 17 -4.416 -9.299 3.659 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.938 -8.277 4.923 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.681 -7.106 4.575 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.391 -7.382 2.754 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.731 -7.589 2.234 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.572 -10.550 0.430 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.755 -9.228 1.296 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.861 -10.844 2.034 1.00 0.00 H new ATOM 228 N SER A 18 -4.513 -8.845 6.920 1.00 0.00 N ATOM 229 CA SER A 18 -3.721 -8.433 8.073 1.00 0.00 C ATOM 230 C SER A 18 -2.366 -9.134 8.079 1.00 0.00 C ATOM 231 O SER A 18 -1.321 -8.491 7.982 1.00 0.00 O ATOM 232 CB SER A 18 -4.473 -8.738 9.370 1.00 0.00 C ATOM 233 OG SER A 18 -4.101 -10.004 9.889 1.00 0.00 O ATOM 0 H SER A 18 -5.412 -9.266 7.155 1.00 0.00 H new ATOM 0 HA SER A 18 -3.554 -7.358 8.003 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.263 -7.963 10.107 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.547 -8.719 9.185 1.00 0.00 H new ATOM 0 HG SER A 18 -4.594 -10.175 10.719 1.00 0.00 H new ATOM 239 N VAL A 19 -2.393 -10.458 8.195 1.00 0.00 N ATOM 240 CA VAL A 19 -1.168 -11.248 8.214 1.00 0.00 C ATOM 241 C VAL A 19 -0.134 -10.683 7.246 1.00 0.00 C ATOM 242 O VAL A 19 1.002 -10.402 7.629 1.00 0.00 O ATOM 243 CB VAL A 19 -1.443 -12.719 7.851 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.425 -12.809 6.693 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.145 -13.438 7.517 1.00 0.00 C ATOM 0 H VAL A 19 -3.250 -11.006 8.277 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.776 -11.199 9.230 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.891 -13.210 8.715 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.607 -13.856 6.451 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.364 -12.333 6.975 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.008 -12.302 5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.359 -14.476 7.263 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.334 -12.948 6.669 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.521 -13.405 8.379 1.00 0.00 H new ATOM 255 N LEU A 20 -0.536 -10.518 5.991 1.00 0.00 N ATOM 256 CA LEU A 20 0.356 -9.984 4.966 1.00 0.00 C ATOM 257 C LEU A 20 0.882 -8.609 5.364 1.00 0.00 C ATOM 258 O LEU A 20 2.026 -8.262 5.073 1.00 0.00 O ATOM 259 CB LEU A 20 -0.373 -9.896 3.624 1.00 0.00 C ATOM 260 CG LEU A 20 -0.951 -11.205 3.087 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.483 -11.014 1.675 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.100 -12.305 3.119 1.00 0.00 C ATOM 0 H LEU A 20 -1.473 -10.746 5.658 1.00 0.00 H new ATOM 0 HA LEU A 20 1.204 -10.662 4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.186 -9.176 3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.319 -9.497 2.883 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.780 -11.504 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.891 -11.956 1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.268 -10.257 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.673 -10.691 1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.329 -13.230 2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.950 -12.014 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.433 -12.460 4.145 1.00 0.00 H new ATOM 274 N LYS A 21 0.039 -7.830 6.034 1.00 0.00 N ATOM 275 CA LYS A 21 0.418 -6.493 6.476 1.00 0.00 C ATOM 276 C LYS A 21 1.420 -6.564 7.624 1.00 0.00 C ATOM 277 O LYS A 21 2.301 -5.713 7.745 1.00 0.00 O ATOM 278 CB LYS A 21 -0.820 -5.708 6.913 1.00 0.00 C ATOM 279 CG LYS A 21 -1.536 -5.014 5.767 1.00 0.00 C ATOM 280 CD LYS A 21 -3.038 -4.973 5.991 1.00 0.00 C ATOM 281 CE LYS A 21 -3.781 -4.588 4.721 1.00 0.00 C ATOM 282 NZ LYS A 21 -3.604 -3.146 4.391 1.00 0.00 N ATOM 0 H LYS A 21 -0.912 -8.102 6.283 1.00 0.00 H new ATOM 0 HA LYS A 21 0.888 -5.979 5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.515 -6.387 7.406 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.525 -4.962 7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.155 -3.998 5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.320 -5.534 4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.383 -5.949 6.334 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.270 -4.258 6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.422 -5.197 3.891 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.842 -4.806 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.125 -2.923 3.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.969 -2.564 5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.594 -2.943 4.252 1.00 0.00 H new ATOM 296 N ALA A 22 1.280 -7.585 8.464 1.00 0.00 N ATOM 297 CA ALA A 22 2.174 -7.768 9.600 1.00 0.00 C ATOM 298 C ALA A 22 3.596 -8.068 9.136 1.00 0.00 C ATOM 299 O ALA A 22 4.560 -7.505 9.655 1.00 0.00 O ATOM 300 CB ALA A 22 1.664 -8.884 10.499 1.00 0.00 C ATOM 0 H ALA A 22 0.555 -8.298 8.379 1.00 0.00 H new ATOM 0 HA ALA A 22 2.193 -6.839 10.169 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.342 -9.009 11.343 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.670 -8.630 10.866 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.614 -9.814 9.932 1.00 0.00 H new ATOM 306 N TYR A 23 3.718 -8.959 8.159 1.00 0.00 N ATOM 307 CA TYR A 23 5.023 -9.337 7.628 1.00 0.00 C ATOM 308 C TYR A 23 5.716 -8.139 6.985 1.00 0.00 C ATOM 309 O TYR A 23 6.922 -7.948 7.143 1.00 0.00 O ATOM 310 CB TYR A 23 4.873 -10.463 6.604 1.00 0.00 C ATOM 311 CG TYR A 23 4.608 -11.816 7.226 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.440 -12.320 8.218 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.527 -12.589 6.822 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.203 -13.556 8.789 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.281 -13.825 7.389 1.00 0.00 C ATOM 316 CZ TYR A 23 4.122 -14.304 8.372 1.00 0.00 C ATOM 317 OH TYR A 23 3.881 -15.535 8.937 1.00 0.00 O ATOM 0 H TYR A 23 2.930 -9.433 7.718 1.00 0.00 H new ATOM 0 HA TYR A 23 5.637 -9.688 8.457 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.056 -10.219 5.925 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.781 -10.520 6.004 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.286 -11.736 8.548 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.867 -12.218 6.052 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.861 -13.934 9.558 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.435 -14.413 7.064 1.00 0.00 H new ATOM 0 HH TYR A 23 2.971 -15.824 8.716 1.00 0.00 H new ATOM 327 N TYR A 24 4.945 -7.336 6.261 1.00 0.00 N ATOM 328 CA TYR A 24 5.485 -6.158 5.592 1.00 0.00 C ATOM 329 C TYR A 24 5.950 -5.120 6.609 1.00 0.00 C ATOM 330 O TYR A 24 7.074 -4.624 6.536 1.00 0.00 O ATOM 331 CB TYR A 24 4.433 -5.545 4.666 1.00 0.00 C ATOM 332 CG TYR A 24 5.012 -4.620 3.620 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.773 -3.516 3.985 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.799 -4.849 2.266 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.304 -2.667 3.033 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.327 -4.007 1.307 1.00 0.00 C ATOM 337 CZ TYR A 24 6.078 -2.917 1.695 1.00 0.00 C ATOM 338 OH TYR A 24 6.605 -2.075 0.743 1.00 0.00 O ATOM 0 H TYR A 24 3.945 -7.479 6.122 1.00 0.00 H new ATOM 0 HA TYR A 24 6.345 -6.470 4.999 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.888 -6.347 4.168 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.710 -4.993 5.267 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.953 -3.318 5.031 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.210 -5.700 1.958 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.892 -1.813 3.334 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.153 -4.201 0.259 1.00 0.00 H new ATOM 0 HH TYR A 24 6.354 -2.393 -0.150 1.00 0.00 H new ATOM 348 N ALA A 25 5.076 -4.796 7.556 1.00 0.00 N ATOM 349 CA ALA A 25 5.397 -3.820 8.590 1.00 0.00 C ATOM 350 C ALA A 25 6.786 -4.068 9.167 1.00 0.00 C ATOM 351 O ALA A 25 7.590 -3.144 9.293 1.00 0.00 O ATOM 352 CB ALA A 25 4.350 -3.856 9.693 1.00 0.00 C ATOM 0 H ALA A 25 4.140 -5.195 7.629 1.00 0.00 H new ATOM 0 HA ALA A 25 5.394 -2.830 8.134 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.602 -3.122 10.458 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.372 -3.621 9.274 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.325 -4.851 10.138 1.00 0.00 H new ATOM 358 N MET A 26 7.061 -5.320 9.518 1.00 0.00 N ATOM 359 CA MET A 26 8.354 -5.688 10.083 1.00 0.00 C ATOM 360 C MET A 26 9.437 -5.682 9.009 1.00 0.00 C ATOM 361 O MET A 26 10.528 -5.152 9.217 1.00 0.00 O ATOM 362 CB MET A 26 8.275 -7.069 10.736 1.00 0.00 C ATOM 363 CG MET A 26 7.286 -7.140 11.888 1.00 0.00 C ATOM 364 SD MET A 26 7.014 -8.826 12.467 1.00 0.00 S ATOM 365 CE MET A 26 6.101 -9.514 11.088 1.00 0.00 C ATOM 0 H MET A 26 6.406 -6.096 9.421 1.00 0.00 H new ATOM 0 HA MET A 26 8.615 -4.950 10.842 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.994 -7.803 9.981 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.264 -7.347 11.099 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.652 -6.531 12.714 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.335 -6.710 11.572 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.375 -10.561 10.956 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.032 -9.441 11.287 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.340 -8.960 10.180 1.00 0.00 H new ATOM 375 N ASN A 27 9.129 -6.276 7.860 1.00 0.00 N ATOM 376 CA ASN A 27 10.078 -6.339 6.754 1.00 0.00 C ATOM 377 C ASN A 27 9.529 -5.620 5.525 1.00 0.00 C ATOM 378 O ASN A 27 8.477 -5.982 5.000 1.00 0.00 O ATOM 379 CB ASN A 27 10.392 -7.796 6.408 1.00 0.00 C ATOM 380 CG ASN A 27 11.502 -7.920 5.381 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.109 -6.925 4.985 1.00 0.00 O ATOM 382 ND2 ASN A 27 11.770 -9.145 4.945 1.00 0.00 N ATOM 0 H ASN A 27 8.230 -6.720 7.671 1.00 0.00 H new ATOM 0 HA ASN A 27 10.996 -5.840 7.065 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.679 -8.328 7.315 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.492 -8.278 6.026 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.505 -9.291 4.253 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.241 -9.941 5.302 1.00 0.00 H new ATOM 389 N MET A 28 10.251 -4.600 5.072 1.00 0.00 N ATOM 390 CA MET A 28 9.837 -3.831 3.904 1.00 0.00 C ATOM 391 C MET A 28 9.706 -4.731 2.679 1.00 0.00 C ATOM 392 O MET A 28 8.613 -4.910 2.145 1.00 0.00 O ATOM 393 CB MET A 28 10.841 -2.711 3.623 1.00 0.00 C ATOM 394 CG MET A 28 11.117 -1.826 4.828 1.00 0.00 C ATOM 395 SD MET A 28 9.936 -0.472 4.980 1.00 0.00 S ATOM 396 CE MET A 28 8.677 -1.234 6.001 1.00 0.00 C ATOM 0 H MET A 28 11.125 -4.287 5.495 1.00 0.00 H new ATOM 0 HA MET A 28 8.862 -3.391 4.116 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.779 -3.151 3.284 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.465 -2.093 2.807 1.00 0.00 H new ATOM 0 HG2 MET A 28 11.088 -2.432 5.733 1.00 0.00 H new ATOM 0 HG3 MET A 28 12.125 -1.417 4.751 1.00 0.00 H new ATOM 0 HE1 MET A 28 7.710 -1.159 5.503 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.923 -2.284 6.159 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.630 -0.723 6.963 1.00 0.00 H new ATOM 406 N GLU A 29 10.828 -5.294 2.241 1.00 0.00 N ATOM 407 CA GLU A 29 10.836 -6.175 1.079 1.00 0.00 C ATOM 408 C GLU A 29 11.350 -7.562 1.451 1.00 0.00 C ATOM 409 O GLU A 29 12.552 -7.788 1.598 1.00 0.00 O ATOM 410 CB GLU A 29 11.702 -5.579 -0.033 1.00 0.00 C ATOM 411 CG GLU A 29 11.164 -4.272 -0.591 1.00 0.00 C ATOM 412 CD GLU A 29 10.087 -4.485 -1.637 1.00 0.00 C ATOM 413 OE1 GLU A 29 10.396 -5.066 -2.698 1.00 0.00 O ATOM 414 OE2 GLU A 29 8.934 -4.069 -1.394 1.00 0.00 O ATOM 0 H GLU A 29 11.742 -5.156 2.673 1.00 0.00 H new ATOM 0 HA GLU A 29 9.811 -6.271 0.720 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.708 -5.413 0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.786 -6.303 -0.844 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.760 -3.672 0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.984 -3.703 -1.029 1.00 0.00 H new ATOM 421 N PRO A 30 10.420 -8.515 1.608 1.00 0.00 N ATOM 422 CA PRO A 30 10.754 -9.897 1.965 1.00 0.00 C ATOM 423 C PRO A 30 11.458 -10.635 0.831 1.00 0.00 C ATOM 424 O PRO A 30 11.137 -10.442 -0.341 1.00 0.00 O ATOM 425 CB PRO A 30 9.389 -10.530 2.248 1.00 0.00 C ATOM 426 CG PRO A 30 8.423 -9.718 1.456 1.00 0.00 C ATOM 427 CD PRO A 30 8.969 -8.317 1.448 1.00 0.00 C ATOM 0 HA PRO A 30 11.445 -9.945 2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.368 -11.577 1.945 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.152 -10.501 3.312 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.327 -10.105 0.442 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.430 -9.747 1.904 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.734 -7.800 0.518 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.553 -7.719 2.259 1.00 0.00 H new ATOM 435 N ASN A 31 12.420 -11.480 1.188 1.00 0.00 N ATOM 436 CA ASN A 31 13.170 -12.246 0.200 1.00 0.00 C ATOM 437 C ASN A 31 12.452 -13.550 -0.136 1.00 0.00 C ATOM 438 O ASN A 31 11.532 -13.964 0.570 1.00 0.00 O ATOM 439 CB ASN A 31 14.578 -12.545 0.717 1.00 0.00 C ATOM 440 CG ASN A 31 14.630 -13.804 1.560 1.00 0.00 C ATOM 441 OD1 ASN A 31 14.978 -14.879 1.069 1.00 0.00 O ATOM 442 ND2 ASN A 31 14.284 -13.677 2.835 1.00 0.00 N ATOM 0 H ASN A 31 12.698 -11.651 2.154 1.00 0.00 H new ATOM 0 HA ASN A 31 13.243 -11.647 -0.708 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.258 -12.649 -0.129 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.932 -11.700 1.308 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.300 -14.490 3.451 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.002 -12.767 3.199 1.00 0.00 H new ATOM 449 N SER A 32 12.881 -14.194 -1.217 1.00 0.00 N ATOM 450 CA SER A 32 12.278 -15.450 -1.648 1.00 0.00 C ATOM 451 C SER A 32 11.839 -16.282 -0.447 1.00 0.00 C ATOM 452 O SER A 32 10.720 -16.795 -0.409 1.00 0.00 O ATOM 453 CB SER A 32 13.266 -16.247 -2.502 1.00 0.00 C ATOM 454 OG SER A 32 14.461 -16.510 -1.788 1.00 0.00 O ATOM 0 H SER A 32 13.644 -13.867 -1.810 1.00 0.00 H new ATOM 0 HA SER A 32 11.398 -15.216 -2.247 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.809 -17.187 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.497 -15.691 -3.411 1.00 0.00 H new ATOM 0 HG SER A 32 15.075 -17.022 -2.355 1.00 0.00 H new ATOM 460 N ASP A 33 12.728 -16.413 0.531 1.00 0.00 N ATOM 461 CA ASP A 33 12.434 -17.182 1.734 1.00 0.00 C ATOM 462 C ASP A 33 11.198 -16.633 2.441 1.00 0.00 C ATOM 463 O ASP A 33 10.245 -17.366 2.702 1.00 0.00 O ATOM 464 CB ASP A 33 13.632 -17.161 2.685 1.00 0.00 C ATOM 465 CG ASP A 33 14.639 -18.251 2.372 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.210 -19.380 2.057 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.855 -17.974 2.443 1.00 0.00 O ATOM 0 H ASP A 33 13.659 -15.996 0.514 1.00 0.00 H new ATOM 0 HA ASP A 33 12.234 -18.212 1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.122 -16.189 2.626 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.281 -17.278 3.710 1.00 0.00 H new ATOM 472 N GLU A 34 11.224 -15.340 2.748 1.00 0.00 N ATOM 473 CA GLU A 34 10.106 -14.695 3.427 1.00 0.00 C ATOM 474 C GLU A 34 8.840 -14.767 2.579 1.00 0.00 C ATOM 475 O GLU A 34 7.812 -15.283 3.020 1.00 0.00 O ATOM 476 CB GLU A 34 10.443 -13.235 3.737 1.00 0.00 C ATOM 477 CG GLU A 34 11.511 -13.070 4.804 1.00 0.00 C ATOM 478 CD GLU A 34 11.187 -13.829 6.076 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.012 -13.805 6.498 1.00 0.00 O ATOM 480 OE2 GLU A 34 12.108 -14.447 6.650 1.00 0.00 O ATOM 0 H GLU A 34 12.006 -14.719 2.538 1.00 0.00 H new ATOM 0 HA GLU A 34 9.927 -15.226 4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.777 -12.746 2.822 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.537 -12.722 4.060 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.467 -13.417 4.412 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.627 -12.011 5.036 1.00 0.00 H new ATOM 487 N LEU A 35 8.921 -14.247 1.359 1.00 0.00 N ATOM 488 CA LEU A 35 7.782 -14.251 0.448 1.00 0.00 C ATOM 489 C LEU A 35 7.034 -15.579 0.518 1.00 0.00 C ATOM 490 O LEU A 35 5.812 -15.607 0.672 1.00 0.00 O ATOM 491 CB LEU A 35 8.250 -13.992 -0.986 1.00 0.00 C ATOM 492 CG LEU A 35 8.273 -12.529 -1.430 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.752 -12.416 -2.869 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.896 -11.902 -1.273 1.00 0.00 C ATOM 0 H LEU A 35 9.764 -13.817 0.978 1.00 0.00 H new ATOM 0 HA LEU A 35 7.102 -13.455 0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.254 -14.401 -1.099 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.602 -14.547 -1.664 1.00 0.00 H new ATOM 0 HG LEU A 35 8.971 -11.987 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.762 -11.368 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.759 -12.826 -2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.079 -12.973 -3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.932 -10.861 -1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.177 -12.446 -1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.592 -11.949 -0.227 1.00 0.00 H new ATOM 506 N LEU A 36 7.774 -16.676 0.407 1.00 0.00 N ATOM 507 CA LEU A 36 7.181 -18.008 0.460 1.00 0.00 C ATOM 508 C LEU A 36 6.354 -18.185 1.730 1.00 0.00 C ATOM 509 O LEU A 36 5.134 -18.341 1.674 1.00 0.00 O ATOM 510 CB LEU A 36 8.273 -19.077 0.395 1.00 0.00 C ATOM 511 CG LEU A 36 7.794 -20.528 0.446 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.704 -20.767 -0.587 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.960 -21.482 0.224 1.00 0.00 C ATOM 0 H LEU A 36 8.786 -16.670 0.280 1.00 0.00 H new ATOM 0 HA LEU A 36 6.521 -18.120 -0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.839 -18.934 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.963 -18.914 1.223 1.00 0.00 H new ATOM 0 HG LEU A 36 7.377 -20.719 1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.376 -21.805 -0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.859 -20.109 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.095 -20.559 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.601 -22.510 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.406 -21.291 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.709 -21.329 1.001 1.00 0.00 H new ATOM 525 N LYS A 37 7.027 -18.158 2.876 1.00 0.00 N ATOM 526 CA LYS A 37 6.356 -18.313 4.161 1.00 0.00 C ATOM 527 C LYS A 37 5.077 -17.482 4.210 1.00 0.00 C ATOM 528 O LYS A 37 3.996 -18.006 4.481 1.00 0.00 O ATOM 529 CB LYS A 37 7.290 -17.898 5.300 1.00 0.00 C ATOM 530 CG LYS A 37 8.051 -19.060 5.916 1.00 0.00 C ATOM 531 CD LYS A 37 7.298 -19.660 7.091 1.00 0.00 C ATOM 532 CE LYS A 37 6.098 -20.471 6.627 1.00 0.00 C ATOM 533 NZ LYS A 37 5.796 -21.595 7.557 1.00 0.00 N ATOM 0 H LYS A 37 8.037 -18.030 2.941 1.00 0.00 H new ATOM 0 HA LYS A 37 6.091 -19.364 4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.004 -17.165 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.706 -17.405 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.219 -19.827 5.160 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.032 -18.719 6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.969 -20.297 7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.965 -18.863 7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.227 -19.820 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.290 -20.866 5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.972 -22.124 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.617 -22.230 7.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.587 -21.216 8.503 1.00 0.00 H new ATOM 547 N ILE A 38 5.208 -16.187 3.947 1.00 0.00 N ATOM 548 CA ILE A 38 4.062 -15.286 3.959 1.00 0.00 C ATOM 549 C ILE A 38 2.840 -15.943 3.327 1.00 0.00 C ATOM 550 O ILE A 38 1.759 -15.964 3.916 1.00 0.00 O ATOM 551 CB ILE A 38 4.369 -13.974 3.213 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.550 -13.254 3.867 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.141 -13.077 3.191 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.212 -12.235 2.966 1.00 0.00 C ATOM 0 H ILE A 38 6.096 -15.738 3.723 1.00 0.00 H new ATOM 0 HA ILE A 38 3.850 -15.059 5.004 1.00 0.00 H new ATOM 0 HB ILE A 38 4.638 -14.213 2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.205 -12.756 4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.291 -13.993 4.172 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.374 -12.154 2.660 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.324 -13.591 2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.843 -12.843 4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.040 -11.765 3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.588 -12.731 2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.485 -11.475 2.681 1.00 0.00 H new ATOM 566 N SER A 39 3.019 -16.480 2.124 1.00 0.00 N ATOM 567 CA SER A 39 1.930 -17.136 1.410 1.00 0.00 C ATOM 568 C SER A 39 1.609 -18.491 2.035 1.00 0.00 C ATOM 569 O SER A 39 0.506 -19.014 1.877 1.00 0.00 O ATOM 570 CB SER A 39 2.294 -17.316 -0.065 1.00 0.00 C ATOM 571 OG SER A 39 2.911 -18.571 -0.289 1.00 0.00 O ATOM 0 H SER A 39 3.908 -16.474 1.624 1.00 0.00 H new ATOM 0 HA SER A 39 1.046 -16.502 1.484 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.396 -17.235 -0.677 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.966 -16.516 -0.377 1.00 0.00 H new ATOM 0 HG SER A 39 3.691 -18.661 0.298 1.00 0.00 H new ATOM 577 N ILE A 40 2.582 -19.053 2.745 1.00 0.00 N ATOM 578 CA ILE A 40 2.404 -20.345 3.395 1.00 0.00 C ATOM 579 C ILE A 40 1.505 -20.225 4.620 1.00 0.00 C ATOM 580 O ILE A 40 0.476 -20.894 4.716 1.00 0.00 O ATOM 581 CB ILE A 40 3.754 -20.952 3.820 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.525 -21.445 2.594 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.536 -22.089 4.807 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.923 -21.926 2.913 1.00 0.00 C ATOM 0 H ILE A 40 3.501 -18.634 2.884 1.00 0.00 H new ATOM 0 HA ILE A 40 1.933 -21.003 2.665 1.00 0.00 H new ATOM 0 HB ILE A 40 4.345 -20.179 4.311 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.968 -22.257 2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.585 -20.638 1.864 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.499 -22.508 5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.023 -21.710 5.691 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.929 -22.865 4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.410 -22.261 1.997 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.497 -21.110 3.352 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.870 -22.754 3.619 1.00 0.00 H new ATOM 596 N ALA A 41 1.899 -19.366 5.555 1.00 0.00 N ATOM 597 CA ALA A 41 1.127 -19.155 6.773 1.00 0.00 C ATOM 598 C ALA A 41 -0.356 -18.984 6.460 1.00 0.00 C ATOM 599 O ALA A 41 -1.214 -19.527 7.157 1.00 0.00 O ATOM 600 CB ALA A 41 1.652 -17.942 7.527 1.00 0.00 C ATOM 0 H ALA A 41 2.749 -18.805 5.492 1.00 0.00 H new ATOM 0 HA ALA A 41 1.240 -20.038 7.403 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.066 -17.796 8.435 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.697 -18.102 7.792 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.569 -17.057 6.896 1.00 0.00 H new ATOM 606 N VAL A 42 -0.651 -18.226 5.409 1.00 0.00 N ATOM 607 CA VAL A 42 -2.031 -17.985 5.004 1.00 0.00 C ATOM 608 C VAL A 42 -2.546 -19.108 4.111 1.00 0.00 C ATOM 609 O VAL A 42 -3.735 -19.426 4.120 1.00 0.00 O ATOM 610 CB VAL A 42 -2.170 -16.645 4.257 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.003 -15.478 5.218 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.160 -16.561 3.122 1.00 0.00 C ATOM 0 H VAL A 42 0.047 -17.768 4.823 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.627 -17.948 5.916 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.170 -16.590 3.828 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.104 -14.540 4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.768 -15.532 5.992 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.016 -15.525 5.679 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.272 -15.608 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.151 -16.638 3.527 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.333 -17.377 2.420 1.00 0.00 H new ATOM 622 N GLY A 43 -1.643 -19.705 3.340 1.00 0.00 N ATOM 623 CA GLY A 43 -2.026 -20.787 2.452 1.00 0.00 C ATOM 624 C GLY A 43 -2.169 -20.333 1.013 1.00 0.00 C ATOM 625 O GLY A 43 -2.440 -21.140 0.123 1.00 0.00 O ATOM 0 H GLY A 43 -0.653 -19.459 3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.280 -21.580 2.507 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.970 -21.214 2.791 1.00 0.00 H new ATOM 629 N LEU A 44 -1.989 -19.037 0.783 1.00 0.00 N ATOM 630 CA LEU A 44 -2.101 -18.475 -0.559 1.00 0.00 C ATOM 631 C LEU A 44 -0.869 -18.809 -1.394 1.00 0.00 C ATOM 632 O LEU A 44 0.209 -19.090 -0.870 1.00 0.00 O ATOM 633 CB LEU A 44 -2.285 -16.959 -0.484 1.00 0.00 C ATOM 634 CG LEU A 44 -3.693 -16.469 -0.141 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.652 -15.034 0.359 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.609 -16.589 -1.350 1.00 0.00 C ATOM 0 H LEU A 44 -1.765 -18.356 1.508 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.973 -18.917 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.594 -16.566 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.997 -16.530 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.092 -17.098 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.663 -14.703 0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.031 -14.978 1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.233 -14.391 -0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.606 -16.236 -1.087 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.214 -15.985 -2.167 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.664 -17.632 -1.663 1.00 0.00 H new ATOM 648 N PRO A 45 -1.029 -18.776 -2.725 1.00 0.00 N ATOM 649 CA PRO A 45 0.060 -19.069 -3.661 1.00 0.00 C ATOM 650 C PRO A 45 1.130 -17.983 -3.665 1.00 0.00 C ATOM 651 O PRO A 45 0.864 -16.840 -4.038 1.00 0.00 O ATOM 652 CB PRO A 45 -0.646 -19.130 -5.018 1.00 0.00 C ATOM 653 CG PRO A 45 -1.861 -18.285 -4.852 1.00 0.00 C ATOM 654 CD PRO A 45 -2.286 -18.449 -3.419 1.00 0.00 C ATOM 0 HA PRO A 45 0.588 -19.986 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.006 -18.751 -5.815 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.909 -20.154 -5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.644 -17.241 -5.078 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.652 -18.601 -5.532 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.736 -17.537 -3.027 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.025 -19.243 -3.307 1.00 0.00 H new ATOM 662 N GLN A 46 2.338 -18.347 -3.248 1.00 0.00 N ATOM 663 CA GLN A 46 3.447 -17.402 -3.204 1.00 0.00 C ATOM 664 C GLN A 46 3.399 -16.450 -4.395 1.00 0.00 C ATOM 665 O GLN A 46 3.659 -15.255 -4.256 1.00 0.00 O ATOM 666 CB GLN A 46 4.782 -18.149 -3.187 1.00 0.00 C ATOM 667 CG GLN A 46 5.968 -17.267 -2.833 1.00 0.00 C ATOM 668 CD GLN A 46 7.288 -18.011 -2.897 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.332 -19.192 -3.244 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.373 -17.323 -2.562 1.00 0.00 N ATOM 0 H GLN A 46 2.574 -19.289 -2.936 1.00 0.00 H new ATOM 0 HA GLN A 46 3.355 -16.816 -2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.722 -18.968 -2.470 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.952 -18.596 -4.167 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.001 -16.417 -3.515 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.830 -16.865 -1.829 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.291 -16.346 -2.280 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.289 -17.771 -2.586 1.00 0.00 H new ATOM 679 N GLU A 47 3.066 -16.989 -5.564 1.00 0.00 N ATOM 680 CA GLU A 47 2.986 -16.186 -6.778 1.00 0.00 C ATOM 681 C GLU A 47 2.110 -14.956 -6.561 1.00 0.00 C ATOM 682 O GLU A 47 2.474 -13.845 -6.946 1.00 0.00 O ATOM 683 CB GLU A 47 2.431 -17.023 -7.933 1.00 0.00 C ATOM 684 CG GLU A 47 3.286 -18.232 -8.274 1.00 0.00 C ATOM 685 CD GLU A 47 4.769 -17.915 -8.279 1.00 0.00 C ATOM 686 OE1 GLU A 47 5.381 -17.924 -7.190 1.00 0.00 O ATOM 687 OE2 GLU A 47 5.318 -17.658 -9.371 1.00 0.00 O ATOM 0 H GLU A 47 2.848 -17.977 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 47 3.993 -15.853 -7.030 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.426 -17.360 -7.677 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.340 -16.392 -8.817 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.090 -19.026 -7.553 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.996 -18.613 -9.253 1.00 0.00 H new ATOM 694 N PHE A 48 0.952 -15.163 -5.942 1.00 0.00 N ATOM 695 CA PHE A 48 0.022 -14.072 -5.675 1.00 0.00 C ATOM 696 C PHE A 48 0.632 -13.063 -4.706 1.00 0.00 C ATOM 697 O PHE A 48 0.738 -11.875 -5.014 1.00 0.00 O ATOM 698 CB PHE A 48 -1.287 -14.619 -5.101 1.00 0.00 C ATOM 699 CG PHE A 48 -2.274 -13.548 -4.734 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.863 -12.765 -5.714 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.613 -13.324 -3.409 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.771 -11.778 -5.379 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.521 -12.339 -3.068 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.101 -11.566 -4.054 1.00 0.00 C ATOM 0 H PHE A 48 0.635 -16.076 -5.616 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.186 -13.565 -6.618 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.743 -15.288 -5.831 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.065 -15.216 -4.217 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.610 -12.928 -6.751 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.163 -13.926 -2.634 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.222 -11.173 -6.152 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.776 -12.174 -2.032 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.812 -10.797 -3.790 1.00 0.00 H new ATOM 714 N VAL A 49 1.032 -13.544 -3.533 1.00 0.00 N ATOM 715 CA VAL A 49 1.632 -12.685 -2.519 1.00 0.00 C ATOM 716 C VAL A 49 2.708 -11.789 -3.124 1.00 0.00 C ATOM 717 O VAL A 49 2.762 -10.591 -2.846 1.00 0.00 O ATOM 718 CB VAL A 49 2.251 -13.513 -1.378 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.202 -12.659 -0.553 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.161 -14.110 -0.501 1.00 0.00 C ATOM 0 H VAL A 49 0.951 -14.524 -3.262 1.00 0.00 H new ATOM 0 HA VAL A 49 0.832 -12.065 -2.115 1.00 0.00 H new ATOM 0 HB VAL A 49 2.823 -14.331 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.630 -13.261 0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.002 -12.284 -1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.657 -11.818 -0.124 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.617 -14.692 0.300 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.560 -13.309 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.524 -14.758 -1.103 1.00 0.00 H new ATOM 730 N LYS A 50 3.562 -12.378 -3.954 1.00 0.00 N ATOM 731 CA LYS A 50 4.637 -11.635 -4.601 1.00 0.00 C ATOM 732 C LYS A 50 4.124 -10.311 -5.157 1.00 0.00 C ATOM 733 O LYS A 50 4.642 -9.245 -4.826 1.00 0.00 O ATOM 734 CB LYS A 50 5.256 -12.468 -5.726 1.00 0.00 C ATOM 735 CG LYS A 50 6.231 -11.690 -6.592 1.00 0.00 C ATOM 736 CD LYS A 50 7.525 -11.397 -5.851 1.00 0.00 C ATOM 737 CE LYS A 50 8.461 -10.534 -6.682 1.00 0.00 C ATOM 738 NZ LYS A 50 9.675 -10.136 -5.917 1.00 0.00 N ATOM 0 H LYS A 50 3.530 -13.369 -4.195 1.00 0.00 H new ATOM 0 HA LYS A 50 5.401 -11.423 -3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.772 -13.324 -5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.459 -12.863 -6.356 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.449 -12.258 -7.496 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.771 -10.753 -6.907 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.301 -10.892 -4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.021 -12.334 -5.598 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.759 -11.080 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.932 -9.641 -7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.287 -9.549 -6.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.393 -9.593 -5.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.194 -10.988 -5.622 1.00 0.00 H new ATOM 752 N GLU A 51 3.101 -10.386 -6.004 1.00 0.00 N ATOM 753 CA GLU A 51 2.519 -9.193 -6.605 1.00 0.00 C ATOM 754 C GLU A 51 1.992 -8.244 -5.532 1.00 0.00 C ATOM 755 O GLU A 51 2.181 -7.031 -5.615 1.00 0.00 O ATOM 756 CB GLU A 51 1.387 -9.577 -7.562 1.00 0.00 C ATOM 757 CG GLU A 51 1.874 -10.074 -8.912 1.00 0.00 C ATOM 758 CD GLU A 51 0.750 -10.613 -9.775 1.00 0.00 C ATOM 759 OE1 GLU A 51 -0.111 -11.341 -9.240 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.731 -10.306 -10.986 1.00 0.00 O ATOM 0 H GLU A 51 2.659 -11.260 -6.289 1.00 0.00 H new ATOM 0 HA GLU A 51 3.302 -8.681 -7.165 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.777 -10.352 -7.098 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.742 -8.712 -7.714 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.371 -9.259 -9.437 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.618 -10.856 -8.760 1.00 0.00 H new ATOM 767 N TRP A 52 1.332 -8.807 -4.527 1.00 0.00 N ATOM 768 CA TRP A 52 0.777 -8.012 -3.437 1.00 0.00 C ATOM 769 C TRP A 52 1.842 -7.107 -2.827 1.00 0.00 C ATOM 770 O TRP A 52 1.582 -5.941 -2.527 1.00 0.00 O ATOM 771 CB TRP A 52 0.188 -8.925 -2.360 1.00 0.00 C ATOM 772 CG TRP A 52 -0.576 -8.184 -1.306 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.900 -7.850 -1.335 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.061 -7.682 -0.067 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.240 -7.172 -0.189 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.130 -7.056 0.605 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.197 -7.702 0.540 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.975 -6.457 1.852 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.349 -7.107 1.778 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.268 -6.492 2.423 1.00 0.00 C ATOM 0 H TRP A 52 1.168 -9.810 -4.444 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.016 -7.385 -3.845 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.471 -9.653 -2.832 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.995 -9.485 -1.887 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.580 -8.084 -2.141 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -3.168 -6.813 0.034 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.036 -8.174 0.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.806 -5.981 2.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.317 -7.116 2.256 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.419 -6.036 3.390 1.00 0.00 H new ATOM 791 N PHE A 53 3.041 -7.650 -2.646 1.00 0.00 N ATOM 792 CA PHE A 53 4.145 -6.890 -2.071 1.00 0.00 C ATOM 793 C PHE A 53 4.683 -5.871 -3.070 1.00 0.00 C ATOM 794 O PHE A 53 4.975 -4.730 -2.712 1.00 0.00 O ATOM 795 CB PHE A 53 5.267 -7.834 -1.633 1.00 0.00 C ATOM 796 CG PHE A 53 5.149 -8.284 -0.205 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.729 -7.550 0.817 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.460 -9.443 0.115 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.622 -7.962 2.132 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.349 -9.859 1.428 1.00 0.00 C ATOM 801 CZ PHE A 53 4.932 -9.118 2.438 1.00 0.00 C ATOM 0 H PHE A 53 3.273 -8.613 -2.889 1.00 0.00 H new ATOM 0 HA PHE A 53 3.769 -6.354 -1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.269 -8.709 -2.282 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.226 -7.334 -1.770 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.271 -6.645 0.583 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.005 -10.028 -0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.078 -7.380 2.919 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.807 -10.763 1.665 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.848 -9.442 3.465 1.00 0.00 H new