USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 192 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 9 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.1) USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.018 (180deg=-0.285) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.494 X(o=-0.49,f=-0.29) USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= -0.0129 (180deg=-0.279) USER MOD Single : A 27 HIS : no HD1:sc= -0.609 K(o=-0.61,f=0.031) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -143:sc= -0.468 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 115 N GLN A 9 -11.375 -11.021 1.977 1.00 0.00 N ATOM 116 CA GLN A 9 -11.105 -9.776 2.676 1.00 0.00 C ATOM 117 C GLN A 9 -9.612 -9.448 2.618 1.00 0.00 C ATOM 118 O GLN A 9 -9.219 -8.295 2.788 1.00 0.00 O ATOM 119 CB GLN A 9 -11.596 -9.842 4.123 1.00 0.00 C ATOM 120 CG GLN A 9 -11.482 -8.477 4.804 1.00 0.00 C ATOM 121 CD GLN A 9 -12.621 -8.266 5.803 1.00 0.00 C ATOM 122 OE1 GLN A 9 -12.412 -8.020 6.980 1.00 0.00 O ATOM 123 NE2 GLN A 9 -13.835 -8.374 5.271 1.00 0.00 N ATOM 0 HA GLN A 9 -11.652 -8.976 2.178 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.633 -10.177 4.144 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.012 -10.578 4.676 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.524 -8.402 5.318 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -11.503 -7.688 4.052 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.940 -8.582 4.278 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.661 -8.249 5.856 1.00 0.00 H new ATOM 132 N VAL A 10 -8.820 -10.483 2.379 1.00 0.00 N ATOM 133 CA VAL A 10 -7.378 -10.320 2.297 1.00 0.00 C ATOM 134 C VAL A 10 -7.021 -9.642 0.972 1.00 0.00 C ATOM 135 O VAL A 10 -5.972 -9.009 0.858 1.00 0.00 O ATOM 136 CB VAL A 10 -6.687 -11.672 2.482 1.00 0.00 C ATOM 137 CG1 VAL A 10 -5.198 -11.579 2.141 1.00 0.00 C ATOM 138 CG2 VAL A 10 -6.892 -12.202 3.902 1.00 0.00 C ATOM 0 H VAL A 10 -9.150 -11.438 2.239 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.020 -9.675 3.100 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.145 -12.379 1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.731 -12.554 2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.081 -11.266 1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.720 -10.850 2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.391 -13.164 4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.474 -11.495 4.618 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.958 -12.325 4.094 1.00 0.00 H new ATOM 148 N ALA A 11 -7.912 -9.798 0.005 1.00 0.00 N ATOM 149 CA ALA A 11 -7.704 -9.209 -1.307 1.00 0.00 C ATOM 150 C ALA A 11 -7.962 -7.703 -1.232 1.00 0.00 C ATOM 151 O ALA A 11 -7.445 -6.940 -2.046 1.00 0.00 O ATOM 152 CB ALA A 11 -8.606 -9.905 -2.329 1.00 0.00 C ATOM 0 H ALA A 11 -8.780 -10.324 0.103 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.673 -9.351 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.450 -9.463 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.363 -10.967 -2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.649 -9.782 -2.037 1.00 0.00 H new ATOM 158 N LEU A 12 -8.762 -7.320 -0.247 1.00 0.00 N ATOM 159 CA LEU A 12 -9.094 -5.919 -0.056 1.00 0.00 C ATOM 160 C LEU A 12 -7.894 -5.194 0.557 1.00 0.00 C ATOM 161 O LEU A 12 -7.753 -3.981 0.406 1.00 0.00 O ATOM 162 CB LEU A 12 -10.380 -5.780 0.763 1.00 0.00 C ATOM 163 CG LEU A 12 -11.066 -4.414 0.708 1.00 0.00 C ATOM 164 CD1 LEU A 12 -10.477 -3.464 1.754 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.002 -3.825 -0.702 1.00 0.00 C ATOM 0 H LEU A 12 -9.189 -7.956 0.427 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.300 -5.442 -1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.089 -6.534 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.151 -6.008 1.804 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.120 -4.550 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.981 -2.500 1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.617 -3.886 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.412 -3.329 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.497 -2.854 -0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.960 -3.705 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.503 -4.496 -1.400 1.00 0.00 H new ATOM 177 N LEU A 13 -7.060 -5.967 1.238 1.00 0.00 N ATOM 178 CA LEU A 13 -5.877 -5.413 1.874 1.00 0.00 C ATOM 179 C LEU A 13 -4.823 -5.112 0.808 1.00 0.00 C ATOM 180 O LEU A 13 -3.953 -4.267 1.010 1.00 0.00 O ATOM 181 CB LEU A 13 -5.381 -6.342 2.984 1.00 0.00 C ATOM 182 CG LEU A 13 -3.969 -6.071 3.505 1.00 0.00 C ATOM 183 CD1 LEU A 13 -3.991 -5.726 4.996 1.00 0.00 C ATOM 184 CD2 LEU A 13 -3.038 -7.246 3.203 1.00 0.00 C ATOM 0 H LEU A 13 -7.180 -6.972 1.363 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.115 -4.468 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.075 -6.277 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.421 -7.368 2.617 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.572 -5.202 2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.974 -5.538 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.599 -4.835 5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.416 -6.559 5.556 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.041 -7.027 3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.421 -8.146 3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.988 -7.403 2.126 1.00 0.00 H new ATOM 196 N LYS A 14 -4.935 -5.822 -0.306 1.00 0.00 N ATOM 197 CA LYS A 14 -4.002 -5.640 -1.406 1.00 0.00 C ATOM 198 C LYS A 14 -4.326 -4.335 -2.135 1.00 0.00 C ATOM 199 O LYS A 14 -3.460 -3.752 -2.785 1.00 0.00 O ATOM 200 CB LYS A 14 -4.003 -6.871 -2.316 1.00 0.00 C ATOM 201 CG LYS A 14 -3.447 -8.095 -1.586 1.00 0.00 C ATOM 202 CD LYS A 14 -1.919 -8.132 -1.665 1.00 0.00 C ATOM 203 CE LYS A 14 -1.453 -8.600 -3.046 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.745 -10.039 -3.231 1.00 0.00 N ATOM 0 H LYS A 14 -5.657 -6.524 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.983 -5.549 -1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.019 -7.076 -2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.405 -6.671 -3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.761 -8.074 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.860 -9.003 -2.025 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.516 -7.140 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.528 -8.801 -0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.953 -8.019 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.383 -8.423 -3.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.146 -10.420 -3.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.549 -10.550 -2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.746 -10.160 -3.486 1.00 0.00 H new ATOM 217 N ALA A 15 -5.576 -3.914 -2.001 1.00 0.00 N ATOM 218 CA ALA A 15 -6.024 -2.689 -2.639 1.00 0.00 C ATOM 219 C ALA A 15 -5.474 -1.487 -1.868 1.00 0.00 C ATOM 220 O ALA A 15 -5.330 -0.399 -2.426 1.00 0.00 O ATOM 221 CB ALA A 15 -7.553 -2.683 -2.715 1.00 0.00 C ATOM 0 H ALA A 15 -6.291 -4.400 -1.460 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.646 -2.627 -3.660 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.890 -1.764 -3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.892 -3.540 -3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.968 -2.741 -1.709 1.00 0.00 H new ATOM 227 N LEU A 16 -5.181 -1.723 -0.598 1.00 0.00 N ATOM 228 CA LEU A 16 -4.650 -0.674 0.255 1.00 0.00 C ATOM 229 C LEU A 16 -3.182 -0.428 -0.099 1.00 0.00 C ATOM 230 O LEU A 16 -2.660 0.664 0.121 1.00 0.00 O ATOM 231 CB LEU A 16 -4.879 -1.014 1.730 1.00 0.00 C ATOM 232 CG LEU A 16 -6.084 -0.345 2.393 1.00 0.00 C ATOM 233 CD1 LEU A 16 -5.939 1.177 2.388 1.00 0.00 C ATOM 234 CD2 LEU A 16 -7.391 -0.799 1.740 1.00 0.00 C ATOM 0 H LEU A 16 -5.301 -2.626 -0.139 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.181 0.262 0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.993 -2.094 1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.984 -0.741 2.289 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.118 -0.661 3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.809 1.627 2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.039 1.459 2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.865 1.532 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.232 -0.309 2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.381 -0.533 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.492 -1.880 1.841 1.00 0.00 H new ATOM 246 N TYR A 17 -2.556 -1.463 -0.641 1.00 0.00 N ATOM 247 CA TYR A 17 -1.159 -1.373 -1.027 1.00 0.00 C ATOM 248 C TYR A 17 -0.997 -0.563 -2.315 1.00 0.00 C ATOM 249 O TYR A 17 0.081 -0.039 -2.592 1.00 0.00 O ATOM 250 CB TYR A 17 -0.699 -2.810 -1.282 1.00 0.00 C ATOM 251 CG TYR A 17 0.358 -2.940 -2.381 1.00 0.00 C ATOM 252 CD1 TYR A 17 -0.029 -3.120 -3.693 1.00 0.00 C ATOM 253 CD2 TYR A 17 1.698 -2.878 -2.060 1.00 0.00 C ATOM 254 CE1 TYR A 17 0.965 -3.241 -4.727 1.00 0.00 C ATOM 255 CE2 TYR A 17 2.694 -3.000 -3.093 1.00 0.00 C ATOM 256 CZ TYR A 17 2.277 -3.176 -4.376 1.00 0.00 C ATOM 257 OH TYR A 17 3.217 -3.291 -5.353 1.00 0.00 O ATOM 0 H TYR A 17 -2.991 -2.368 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.577 -0.879 -0.249 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.298 -3.222 -0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.565 -3.415 -1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.078 -3.170 -3.944 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.001 -2.738 -1.033 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.675 -3.380 -5.758 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.746 -2.953 -2.855 1.00 0.00 H new ATOM 0 HH TYR A 17 4.111 -3.225 -4.956 1.00 0.00 H new ATOM 267 N GLY A 18 -2.084 -0.486 -3.069 1.00 0.00 N ATOM 268 CA GLY A 18 -2.076 0.252 -4.321 1.00 0.00 C ATOM 269 C GLY A 18 -2.064 1.760 -4.068 1.00 0.00 C ATOM 270 O GLY A 18 -1.821 2.545 -4.983 1.00 0.00 O ATOM 0 H GLY A 18 -2.976 -0.923 -2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.201 -0.029 -4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.954 -0.015 -4.910 1.00 0.00 H new ATOM 345 N HIS A 24 4.733 7.181 -6.585 1.00 0.00 N ATOM 346 CA HIS A 24 5.465 7.026 -7.830 1.00 0.00 C ATOM 347 C HIS A 24 5.367 8.315 -8.647 1.00 0.00 C ATOM 348 O HIS A 24 6.103 8.498 -9.615 1.00 0.00 O ATOM 349 CB HIS A 24 4.975 5.797 -8.599 1.00 0.00 C ATOM 350 CG HIS A 24 6.080 4.872 -9.049 1.00 0.00 C ATOM 351 ND1 HIS A 24 5.839 3.693 -9.734 1.00 0.00 N ATOM 352 CD2 HIS A 24 7.433 4.966 -8.907 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.002 3.111 -9.987 1.00 0.00 C ATOM 354 NE2 HIS A 24 7.989 3.901 -9.472 1.00 0.00 N ATOM 0 HA HIS A 24 6.520 6.852 -7.617 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.283 5.239 -7.968 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.414 6.128 -9.473 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.962 5.770 -8.418 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.144 2.176 -10.509 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.989 3.705 -9.514 1.00 0.00 H new ATOM 362 N LYS A 25 4.451 9.176 -8.227 1.00 0.00 N ATOM 363 CA LYS A 25 4.248 10.443 -8.907 1.00 0.00 C ATOM 364 C LYS A 25 5.504 11.303 -8.761 1.00 0.00 C ATOM 365 O LYS A 25 5.699 12.258 -9.512 1.00 0.00 O ATOM 366 CB LYS A 25 2.974 11.124 -8.401 1.00 0.00 C ATOM 367 CG LYS A 25 3.165 11.660 -6.981 1.00 0.00 C ATOM 368 CD LYS A 25 3.281 13.186 -6.982 1.00 0.00 C ATOM 369 CE LYS A 25 4.553 13.640 -6.263 1.00 0.00 C ATOM 370 NZ LYS A 25 4.544 13.181 -4.856 1.00 0.00 N ATOM 0 H LYS A 25 3.841 9.020 -7.424 1.00 0.00 H new ATOM 0 HA LYS A 25 4.094 10.282 -9.974 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.705 11.942 -9.069 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.147 10.414 -8.417 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.324 11.356 -6.358 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.062 11.224 -6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.289 13.553 -8.008 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.409 13.621 -6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.429 13.243 -6.776 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.629 14.727 -6.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.156 13.798 -4.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.573 13.218 -4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.896 12.204 -4.807 1.00 0.00 H new ATOM 383 N ARG A 26 6.326 10.935 -7.788 1.00 0.00 N ATOM 384 CA ARG A 26 7.558 11.662 -7.534 1.00 0.00 C ATOM 385 C ARG A 26 8.513 11.518 -8.721 1.00 0.00 C ATOM 386 O ARG A 26 9.493 12.255 -8.825 1.00 0.00 O ATOM 387 CB ARG A 26 8.248 11.149 -6.268 1.00 0.00 C ATOM 388 CG ARG A 26 8.865 9.768 -6.500 1.00 0.00 C ATOM 389 CD ARG A 26 9.671 9.316 -5.281 1.00 0.00 C ATOM 390 NE ARG A 26 11.090 9.702 -5.441 1.00 0.00 N ATOM 391 CZ ARG A 26 11.898 9.233 -6.415 1.00 0.00 C ATOM 392 NH1 ARG A 26 11.433 8.354 -7.327 1.00 0.00 N ATOM 393 NH2 ARG A 26 13.151 9.648 -6.463 1.00 0.00 N ATOM 0 H ARG A 26 6.162 10.143 -7.167 1.00 0.00 H new ATOM 0 HA ARG A 26 7.302 12.712 -7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.024 11.851 -5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.527 11.097 -5.452 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.077 9.044 -6.708 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.511 9.797 -7.377 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.263 9.768 -4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.591 8.235 -5.162 1.00 0.00 H new ATOM 0 HE ARG A 26 11.483 10.365 -4.773 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.464 8.039 -7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.051 8.005 -8.060 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.495 10.313 -5.770 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.775 9.303 -7.193 1.00 0.00 H new ATOM 406 N HIS A 27 8.194 10.566 -9.584 1.00 0.00 N ATOM 407 CA HIS A 27 9.011 10.317 -10.760 1.00 0.00 C ATOM 408 C HIS A 27 8.779 11.424 -11.790 1.00 0.00 C ATOM 409 O HIS A 27 9.554 11.570 -12.734 1.00 0.00 O ATOM 410 CB HIS A 27 8.743 8.919 -11.321 1.00 0.00 C ATOM 411 CG HIS A 27 7.709 8.886 -12.420 1.00 0.00 C ATOM 412 ND1 HIS A 27 7.998 8.477 -13.710 1.00 0.00 N ATOM 413 CD2 HIS A 27 6.385 9.215 -12.408 1.00 0.00 C ATOM 414 CE1 HIS A 27 6.892 8.560 -14.434 1.00 0.00 C ATOM 415 NE2 HIS A 27 5.893 9.019 -13.626 1.00 0.00 N ATOM 0 H HIS A 27 7.381 9.957 -9.493 1.00 0.00 H new ATOM 0 HA HIS A 27 10.066 10.339 -10.486 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.677 8.507 -11.703 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.416 8.269 -10.509 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.831 9.574 -11.553 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.798 8.309 -15.480 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.928 9.184 -13.910 1.00 0.00 H new ATOM 423 N LYS A 28 7.710 12.176 -11.573 1.00 0.00 N ATOM 424 CA LYS A 28 7.366 13.265 -12.471 1.00 0.00 C ATOM 425 C LYS A 28 8.345 14.422 -12.260 1.00 0.00 C ATOM 426 O LYS A 28 8.557 15.233 -13.160 1.00 0.00 O ATOM 427 CB LYS A 28 5.899 13.662 -12.295 1.00 0.00 C ATOM 428 CG LYS A 28 5.599 14.982 -13.007 1.00 0.00 C ATOM 429 CD LYS A 28 5.854 16.174 -12.082 1.00 0.00 C ATOM 430 CE LYS A 28 4.875 17.314 -12.373 1.00 0.00 C ATOM 431 NZ LYS A 28 5.186 17.942 -13.678 1.00 0.00 N ATOM 0 H LYS A 28 7.071 12.052 -10.788 1.00 0.00 H new ATOM 0 HA LYS A 28 7.464 12.948 -13.509 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.256 12.876 -12.692 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.669 13.757 -11.234 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.221 15.069 -13.898 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.561 14.992 -13.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.754 15.860 -11.043 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.877 16.527 -12.211 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.854 16.932 -12.380 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.930 18.061 -11.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.513 18.714 -13.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.153 18.324 -13.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.110 17.230 -14.433 1.00 0.00 H new ATOM 444 N THR A 29 8.915 14.463 -11.065 1.00 0.00 N ATOM 445 CA THR A 29 9.867 15.507 -10.723 1.00 0.00 C ATOM 446 C THR A 29 11.212 15.246 -11.404 1.00 0.00 C ATOM 447 O THR A 29 11.980 16.176 -11.646 1.00 0.00 O ATOM 448 CB THR A 29 9.960 15.580 -9.198 1.00 0.00 C ATOM 449 OG1 THR A 29 8.800 16.312 -8.813 1.00 0.00 O ATOM 450 CG2 THR A 29 11.125 16.454 -8.724 1.00 0.00 C ATOM 0 H THR A 29 8.736 13.789 -10.320 1.00 0.00 H new ATOM 0 HA THR A 29 9.537 16.479 -11.089 1.00 0.00 H new ATOM 0 HB THR A 29 10.071 14.574 -8.793 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.780 16.404 -7.838 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.146 16.472 -7.634 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.063 16.044 -9.098 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.996 17.468 -9.101 1.00 0.00 H new ATOM 458 N ASP A 30 11.456 13.976 -11.691 1.00 0.00 N ATOM 459 CA ASP A 30 12.695 13.581 -12.339 1.00 0.00 C ATOM 460 C ASP A 30 12.639 13.967 -13.818 1.00 0.00 C ATOM 461 O ASP A 30 13.674 14.094 -14.470 1.00 0.00 O ATOM 462 CB ASP A 30 12.903 12.067 -12.254 1.00 0.00 C ATOM 463 CG ASP A 30 13.900 11.493 -13.262 1.00 0.00 C ATOM 464 OD1 ASP A 30 15.050 11.949 -13.354 1.00 0.00 O ATOM 465 OD2 ASP A 30 13.449 10.524 -13.985 1.00 0.00 O ATOM 0 H ASP A 30 10.817 13.207 -11.487 1.00 0.00 H new ATOM 0 HA ASP A 30 13.516 14.088 -11.832 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.242 11.818 -11.248 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.941 11.575 -12.397 1.00 0.00 H new ATOM 471 N SER A 31 11.419 14.143 -14.305 1.00 0.00 N ATOM 472 CA SER A 31 11.214 14.513 -15.695 1.00 0.00 C ATOM 473 C SER A 31 11.843 15.880 -15.972 1.00 0.00 C ATOM 474 O SER A 31 11.999 16.273 -17.126 1.00 0.00 O ATOM 475 CB SER A 31 9.725 14.533 -16.046 1.00 0.00 C ATOM 476 OG SER A 31 9.417 13.648 -17.120 1.00 0.00 O ATOM 0 H SER A 31 10.563 14.036 -13.761 1.00 0.00 H new ATOM 0 HA SER A 31 11.698 13.764 -16.322 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.142 14.254 -15.168 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.430 15.547 -16.316 1.00 0.00 H new ATOM 0 HG SER A 31 8.457 13.689 -17.312 1.00 0.00 H new ATOM 482 N PHE A 32 12.187 16.566 -14.892 1.00 0.00 N ATOM 483 CA PHE A 32 12.795 17.881 -15.003 1.00 0.00 C ATOM 484 C PHE A 32 14.102 17.815 -15.796 1.00 0.00 C ATOM 485 O PHE A 32 14.624 18.843 -16.226 1.00 0.00 O ATOM 486 CB PHE A 32 13.099 18.355 -13.581 1.00 0.00 C ATOM 487 CG PHE A 32 12.043 19.298 -13.000 1.00 0.00 C ATOM 488 CD1 PHE A 32 10.869 18.796 -12.530 1.00 0.00 C ATOM 489 CD2 PHE A 32 12.278 20.636 -12.953 1.00 0.00 C ATOM 490 CE1 PHE A 32 9.888 19.671 -11.991 1.00 0.00 C ATOM 491 CE2 PHE A 32 11.297 21.511 -12.414 1.00 0.00 C ATOM 492 CZ PHE A 32 10.123 21.009 -11.944 1.00 0.00 C ATOM 0 H PHE A 32 12.056 16.236 -13.936 1.00 0.00 H new ATOM 0 HA PHE A 32 12.119 18.561 -15.523 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.191 17.485 -12.931 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.065 18.860 -13.576 1.00 0.00 H new ATOM 0 HD1 PHE A 32 10.683 17.733 -12.567 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.210 21.034 -13.325 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.956 19.273 -11.619 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.483 22.574 -12.377 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.378 21.674 -11.533 1.00 0.00 H new ATOM 502 N VAL A 33 14.593 16.596 -15.966 1.00 0.00 N ATOM 503 CA VAL A 33 15.829 16.383 -16.699 1.00 0.00 C ATOM 504 C VAL A 33 15.709 17.016 -18.087 1.00 0.00 C ATOM 505 O VAL A 33 16.717 17.329 -18.720 1.00 0.00 O ATOM 506 CB VAL A 33 16.156 14.888 -16.750 1.00 0.00 C ATOM 507 CG1 VAL A 33 16.539 14.364 -15.366 1.00 0.00 C ATOM 508 CG2 VAL A 33 14.989 14.092 -17.335 1.00 0.00 C ATOM 0 H VAL A 33 14.157 15.746 -15.609 1.00 0.00 H new ATOM 0 HA VAL A 33 16.663 16.868 -16.191 1.00 0.00 H new ATOM 0 HB VAL A 33 17.015 14.754 -17.408 1.00 0.00 H new ATOM 0 HG11 VAL A 33 16.766 13.300 -15.430 1.00 0.00 H new ATOM 0 HG12 VAL A 33 17.415 14.901 -15.003 1.00 0.00 H new ATOM 0 HG13 VAL A 33 15.709 14.517 -14.677 1.00 0.00 H new ATOM 0 HG21 VAL A 33 15.247 13.033 -17.360 1.00 0.00 H new ATOM 0 HG22 VAL A 33 14.104 14.235 -16.715 1.00 0.00 H new ATOM 0 HG23 VAL A 33 14.783 14.439 -18.347 1.00 0.00 H new ATOM 518 N GLY A 34 14.468 17.186 -18.519 1.00 0.00 N ATOM 519 CA GLY A 34 14.204 17.776 -19.821 1.00 0.00 C ATOM 520 C GLY A 34 14.627 19.246 -19.853 1.00 0.00 C ATOM 521 O GLY A 34 14.741 19.840 -20.924 1.00 0.00 O ATOM 0 H GLY A 34 13.635 16.926 -17.991 1.00 0.00 H new ATOM 0 HA2 GLY A 34 14.742 17.222 -20.591 1.00 0.00 H new ATOM 0 HA3 GLY A 34 13.142 17.694 -20.053 1.00 0.00 H new ATOM 525 N LEU A 35 14.847 19.791 -18.665 1.00 0.00 N ATOM 526 CA LEU A 35 15.254 21.181 -18.543 1.00 0.00 C ATOM 527 C LEU A 35 16.698 21.327 -19.026 1.00 0.00 C ATOM 528 O LEU A 35 17.159 22.438 -19.290 1.00 0.00 O ATOM 529 CB LEU A 35 15.029 21.681 -17.115 1.00 0.00 C ATOM 530 CG LEU A 35 16.137 21.362 -16.109 1.00 0.00 C ATOM 531 CD1 LEU A 35 17.340 22.284 -16.308 1.00 0.00 C ATOM 532 CD2 LEU A 35 15.606 21.411 -14.675 1.00 0.00 C ATOM 0 H LEU A 35 14.751 19.295 -17.779 1.00 0.00 H new ATOM 0 HA LEU A 35 14.638 21.817 -19.179 1.00 0.00 H new ATOM 0 HB2 LEU A 35 14.895 22.762 -17.147 1.00 0.00 H new ATOM 0 HB3 LEU A 35 14.096 21.255 -16.745 1.00 0.00 H new ATOM 0 HG LEU A 35 16.480 20.343 -16.290 1.00 0.00 H new ATOM 0 HD11 LEU A 35 18.113 22.036 -15.580 1.00 0.00 H new ATOM 0 HD12 LEU A 35 17.735 22.154 -17.316 1.00 0.00 H new ATOM 0 HD13 LEU A 35 17.031 23.320 -16.170 1.00 0.00 H new ATOM 0 HD21 LEU A 35 16.413 21.181 -13.980 1.00 0.00 H new ATOM 0 HD22 LEU A 35 15.219 22.408 -14.464 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.807 20.679 -14.558 1.00 0.00 H new ATOM 544 N MET A 36 17.374 20.193 -19.127 1.00 0.00 N ATOM 545 CA MET A 36 18.756 20.181 -19.573 1.00 0.00 C ATOM 546 C MET A 36 18.853 20.504 -21.065 1.00 0.00 C ATOM 547 O MET A 36 19.884 20.982 -21.535 1.00 0.00 O ATOM 548 CB MET A 36 19.368 18.804 -19.308 1.00 0.00 C ATOM 549 CG MET A 36 20.838 18.766 -19.733 1.00 0.00 C ATOM 550 SD MET A 36 20.960 18.394 -21.474 1.00 0.00 S ATOM 551 CE MET A 36 20.237 16.763 -21.496 1.00 0.00 C ATOM 0 H MET A 36 16.990 19.274 -18.907 1.00 0.00 H new ATOM 0 HA MET A 36 19.303 20.943 -19.018 1.00 0.00 H new ATOM 0 HB2 MET A 36 19.286 18.563 -18.248 1.00 0.00 H new ATOM 0 HB3 MET A 36 18.809 18.043 -19.852 1.00 0.00 H new ATOM 0 HG2 MET A 36 21.311 19.726 -19.524 1.00 0.00 H new ATOM 0 HG3 MET A 36 21.373 18.014 -19.154 1.00 0.00 H new ATOM 0 HE1 MET A 36 20.764 16.141 -22.219 1.00 0.00 H new ATOM 0 HE2 MET A 36 20.318 16.316 -20.505 1.00 0.00 H new ATOM 0 HE3 MET A 36 19.186 16.835 -21.777 1.00 0.00 H new