USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 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= -0.329 X(o=-0.33,f=-0.33) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.13) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N GLN A 9 -11.261 -11.129 1.999 1.00 0.00 N ATOM 116 CA GLN A 9 -11.005 -9.882 2.698 1.00 0.00 C ATOM 117 C GLN A 9 -9.520 -9.520 2.612 1.00 0.00 C ATOM 118 O GLN A 9 -9.150 -8.358 2.774 1.00 0.00 O ATOM 119 CB GLN A 9 -11.466 -9.964 4.154 1.00 0.00 C ATOM 120 CG GLN A 9 -12.964 -10.264 4.239 1.00 0.00 C ATOM 121 CD GLN A 9 -13.765 -9.311 3.350 1.00 0.00 C ATOM 122 OE1 GLN A 9 -14.415 -9.709 2.397 1.00 0.00 O ATOM 123 NE2 GLN A 9 -13.682 -8.034 3.713 1.00 0.00 N ATOM 0 HA GLN A 9 -11.580 -9.093 2.214 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.906 -10.742 4.673 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.251 -9.023 4.661 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.150 -11.294 3.935 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.299 -10.171 5.272 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.120 -7.769 4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.181 -7.320 3.183 1.00 0.00 H new ATOM 132 N VAL A 10 -8.710 -10.537 2.358 1.00 0.00 N ATOM 133 CA VAL A 10 -7.274 -10.341 2.250 1.00 0.00 C ATOM 134 C VAL A 10 -6.960 -9.633 0.931 1.00 0.00 C ATOM 135 O VAL A 10 -5.927 -8.977 0.806 1.00 0.00 O ATOM 136 CB VAL A 10 -6.551 -11.682 2.397 1.00 0.00 C ATOM 137 CG1 VAL A 10 -5.033 -11.488 2.405 1.00 0.00 C ATOM 138 CG2 VAL A 10 -7.016 -12.422 3.653 1.00 0.00 C ATOM 0 H VAL A 10 -9.021 -11.499 2.224 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.912 -9.703 3.056 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.806 -12.296 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.543 -12.456 2.511 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.721 -11.023 1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.753 -10.846 3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.486 -13.371 3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.805 -11.814 4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.088 -12.609 3.589 1.00 0.00 H new ATOM 148 N ALA A 11 -7.868 -9.790 -0.020 1.00 0.00 N ATOM 149 CA ALA A 11 -7.700 -9.174 -1.325 1.00 0.00 C ATOM 150 C ALA A 11 -7.987 -7.675 -1.217 1.00 0.00 C ATOM 151 O ALA A 11 -7.504 -6.888 -2.030 1.00 0.00 O ATOM 152 CB ALA A 11 -8.610 -9.870 -2.340 1.00 0.00 C ATOM 0 H ALA A 11 -8.723 -10.335 0.087 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.674 -9.289 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.484 -9.408 -3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.347 -10.926 -2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.649 -9.773 -2.024 1.00 0.00 H new ATOM 158 N LEU A 12 -8.771 -7.327 -0.208 1.00 0.00 N ATOM 159 CA LEU A 12 -9.128 -5.936 0.016 1.00 0.00 C ATOM 160 C LEU A 12 -7.929 -5.196 0.615 1.00 0.00 C ATOM 161 O LEU A 12 -7.814 -3.980 0.478 1.00 0.00 O ATOM 162 CB LEU A 12 -10.397 -5.839 0.866 1.00 0.00 C ATOM 163 CG LEU A 12 -11.379 -4.731 0.479 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.824 -5.226 0.566 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.152 -3.476 1.324 1.00 0.00 C ATOM 0 H LEU A 12 -9.169 -7.983 0.464 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.366 -5.447 -0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.919 -6.794 0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.104 -5.691 1.905 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.193 -4.457 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.502 -4.420 0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.962 -6.068 -0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -13.039 -5.543 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.863 -2.705 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.294 -3.716 2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.136 -3.112 1.169 1.00 0.00 H new ATOM 177 N LEU A 13 -7.067 -5.964 1.266 1.00 0.00 N ATOM 178 CA LEU A 13 -5.882 -5.396 1.886 1.00 0.00 C ATOM 179 C LEU A 13 -4.855 -5.062 0.803 1.00 0.00 C ATOM 180 O LEU A 13 -4.016 -4.181 0.988 1.00 0.00 O ATOM 181 CB LEU A 13 -5.345 -6.332 2.973 1.00 0.00 C ATOM 182 CG LEU A 13 -6.192 -6.439 4.243 1.00 0.00 C ATOM 183 CD1 LEU A 13 -5.921 -7.756 4.973 1.00 0.00 C ATOM 184 CD2 LEU A 13 -5.976 -5.226 5.150 1.00 0.00 C ATOM 0 H LEU A 13 -7.166 -6.973 1.377 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.128 -4.463 2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.238 -7.329 2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.346 -5.997 3.253 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.243 -6.441 3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.535 -7.807 5.872 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.166 -8.592 4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.868 -7.809 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.590 -5.327 6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.926 -5.167 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.259 -4.318 4.617 1.00 0.00 H new ATOM 196 N LYS A 14 -4.956 -5.781 -0.305 1.00 0.00 N ATOM 197 CA LYS A 14 -4.047 -5.570 -1.419 1.00 0.00 C ATOM 198 C LYS A 14 -4.433 -4.284 -2.151 1.00 0.00 C ATOM 199 O LYS A 14 -3.623 -3.712 -2.880 1.00 0.00 O ATOM 200 CB LYS A 14 -4.011 -6.805 -2.322 1.00 0.00 C ATOM 201 CG LYS A 14 -2.753 -7.637 -2.066 1.00 0.00 C ATOM 202 CD LYS A 14 -2.948 -9.084 -2.524 1.00 0.00 C ATOM 203 CE LYS A 14 -1.602 -9.787 -2.708 1.00 0.00 C ATOM 204 NZ LYS A 14 -1.243 -9.850 -4.142 1.00 0.00 N ATOM 0 H LYS A 14 -5.653 -6.510 -0.455 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.027 -5.437 -1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.897 -7.415 -2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.040 -6.496 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.908 -7.196 -2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.510 -7.618 -1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.547 -9.624 -1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.502 -9.101 -3.462 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.828 -9.254 -2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.651 -10.794 -2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.327 -10.330 -4.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.974 -10.378 -4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.176 -8.886 -4.526 1.00 0.00 H new ATOM 217 N ALA A 15 -5.671 -3.866 -1.933 1.00 0.00 N ATOM 218 CA ALA A 15 -6.174 -2.657 -2.563 1.00 0.00 C ATOM 219 C ALA A 15 -5.575 -1.435 -1.863 1.00 0.00 C ATOM 220 O ALA A 15 -5.366 -0.397 -2.491 1.00 0.00 O ATOM 221 CB ALA A 15 -7.704 -2.660 -2.524 1.00 0.00 C ATOM 0 H ALA A 15 -6.341 -4.343 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.874 -2.616 -3.610 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.082 -1.753 -2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.080 -3.532 -3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.041 -2.697 -1.488 1.00 0.00 H new ATOM 227 N LEU A 16 -5.317 -1.598 -0.575 1.00 0.00 N ATOM 228 CA LEU A 16 -4.746 -0.521 0.216 1.00 0.00 C ATOM 229 C LEU A 16 -3.262 -0.377 -0.121 1.00 0.00 C ATOM 230 O LEU A 16 -2.668 0.676 0.107 1.00 0.00 O ATOM 231 CB LEU A 16 -5.019 -0.746 1.705 1.00 0.00 C ATOM 232 CG LEU A 16 -3.996 -1.603 2.452 1.00 0.00 C ATOM 233 CD1 LEU A 16 -2.979 -0.727 3.187 1.00 0.00 C ATOM 234 CD2 LEU A 16 -4.689 -2.589 3.394 1.00 0.00 C ATOM 0 H LEU A 16 -5.493 -2.460 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.223 0.427 -0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.076 0.226 2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.999 -1.212 1.808 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.444 -2.192 1.719 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.263 -1.361 3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.451 -0.101 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.497 -0.094 3.908 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.938 -3.186 3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.283 -2.039 4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.340 -3.246 2.818 1.00 0.00 H new ATOM 246 N TYR A 17 -2.703 -1.452 -0.660 1.00 0.00 N ATOM 247 CA TYR A 17 -1.299 -1.459 -1.031 1.00 0.00 C ATOM 248 C TYR A 17 -1.066 -0.657 -2.314 1.00 0.00 C ATOM 249 O TYR A 17 0.052 -0.226 -2.587 1.00 0.00 O ATOM 250 CB TYR A 17 -0.937 -2.924 -1.288 1.00 0.00 C ATOM 251 CG TYR A 17 0.344 -3.380 -0.588 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.495 -2.627 -0.696 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.349 -4.545 0.151 1.00 0.00 C ATOM 254 CE1 TYR A 17 2.702 -3.056 -0.038 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.556 -4.976 0.810 1.00 0.00 C ATOM 256 CZ TYR A 17 2.672 -4.210 0.682 1.00 0.00 C ATOM 257 OH TYR A 17 3.812 -4.616 1.305 1.00 0.00 O ATOM 0 H TYR A 17 -3.198 -2.324 -0.848 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.693 -1.010 -0.244 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.763 -3.555 -0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.827 -3.077 -2.361 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.491 -1.715 -1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.552 -5.134 0.236 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.609 -2.475 -0.114 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.574 -5.886 1.392 1.00 0.00 H new ATOM 0 HH TYR A 17 3.643 -5.455 1.783 1.00 0.00 H new ATOM 267 N GLY A 18 -2.143 -0.481 -3.066 1.00 0.00 N ATOM 268 CA GLY A 18 -2.071 0.262 -4.313 1.00 0.00 C ATOM 269 C GLY A 18 -1.626 1.705 -4.067 1.00 0.00 C ATOM 270 O GLY A 18 -1.198 2.393 -4.992 1.00 0.00 O ATOM 0 H GLY A 18 -3.070 -0.840 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.372 -0.227 -4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.046 0.256 -4.800 1.00 0.00 H new ATOM 345 N HIS A 24 5.619 6.024 -6.851 1.00 0.00 N ATOM 346 CA HIS A 24 6.562 6.156 -7.949 1.00 0.00 C ATOM 347 C HIS A 24 6.145 7.322 -8.847 1.00 0.00 C ATOM 348 O HIS A 24 6.944 7.819 -9.638 1.00 0.00 O ATOM 349 CB HIS A 24 6.695 4.837 -8.712 1.00 0.00 C ATOM 350 CG HIS A 24 8.119 4.462 -9.048 1.00 0.00 C ATOM 351 ND1 HIS A 24 8.801 3.448 -8.397 1.00 0.00 N ATOM 352 CD2 HIS A 24 8.981 4.974 -9.973 1.00 0.00 C ATOM 353 CE1 HIS A 24 10.018 3.364 -8.914 1.00 0.00 C ATOM 354 NE2 HIS A 24 10.128 4.311 -9.890 1.00 0.00 N ATOM 0 HA HIS A 24 7.553 6.383 -7.557 1.00 0.00 H new ATOM 0 HB2 HIS A 24 6.251 4.039 -8.117 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.120 4.904 -9.636 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.767 5.782 -10.657 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.788 2.668 -8.615 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.955 4.481 -10.462 1.00 0.00 H new ATOM 362 N LYS A 25 4.891 7.724 -8.696 1.00 0.00 N ATOM 363 CA LYS A 25 4.357 8.822 -9.483 1.00 0.00 C ATOM 364 C LYS A 25 5.076 10.116 -9.099 1.00 0.00 C ATOM 365 O LYS A 25 5.081 11.079 -9.865 1.00 0.00 O ATOM 366 CB LYS A 25 2.836 8.896 -9.336 1.00 0.00 C ATOM 367 CG LYS A 25 2.137 8.219 -10.518 1.00 0.00 C ATOM 368 CD LYS A 25 0.626 8.452 -10.467 1.00 0.00 C ATOM 369 CE LYS A 25 0.054 8.642 -11.874 1.00 0.00 C ATOM 370 NZ LYS A 25 -1.143 7.794 -12.066 1.00 0.00 N ATOM 0 H LYS A 25 4.230 7.308 -8.040 1.00 0.00 H new ATOM 0 HA LYS A 25 4.544 8.657 -10.544 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.533 8.415 -8.406 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.523 9.938 -9.272 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.537 8.609 -11.454 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.344 7.149 -10.504 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.140 7.605 -9.984 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.410 9.332 -9.861 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.206 9.689 -12.029 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.810 8.388 -12.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.518 7.935 -13.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.885 6.795 -11.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.869 8.055 -11.369 1.00 0.00 H new ATOM 383 N ARG A 26 5.665 10.099 -7.913 1.00 0.00 N ATOM 384 CA ARG A 26 6.385 11.259 -7.418 1.00 0.00 C ATOM 385 C ARG A 26 7.670 11.469 -8.221 1.00 0.00 C ATOM 386 O ARG A 26 8.210 12.575 -8.257 1.00 0.00 O ATOM 387 CB ARG A 26 6.739 11.098 -5.938 1.00 0.00 C ATOM 388 CG ARG A 26 7.803 10.015 -5.743 1.00 0.00 C ATOM 389 CD ARG A 26 9.200 10.633 -5.643 1.00 0.00 C ATOM 390 NE ARG A 26 10.198 9.580 -5.349 1.00 0.00 N ATOM 391 CZ ARG A 26 11.468 9.828 -4.961 1.00 0.00 C ATOM 392 NH1 ARG A 26 11.904 11.097 -4.817 1.00 0.00 N ATOM 393 NH2 ARG A 26 12.274 8.811 -4.725 1.00 0.00 N ATOM 0 H ARG A 26 5.658 9.299 -7.280 1.00 0.00 H new ATOM 0 HA ARG A 26 5.734 12.126 -7.533 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.103 12.046 -5.542 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.844 10.839 -5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.587 9.446 -4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.770 9.313 -6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.453 11.135 -6.577 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.217 11.391 -4.860 1.00 0.00 H new ATOM 0 HE ARG A 26 9.909 8.607 -5.445 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.273 11.877 -5.001 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.864 11.276 -4.524 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.935 7.855 -4.836 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.236 8.980 -4.431 1.00 0.00 H new ATOM 406 N HIS A 27 8.122 10.393 -8.846 1.00 0.00 N ATOM 407 CA HIS A 27 9.333 10.445 -9.648 1.00 0.00 C ATOM 408 C HIS A 27 9.060 11.216 -10.941 1.00 0.00 C ATOM 409 O HIS A 27 9.987 11.712 -11.581 1.00 0.00 O ATOM 410 CB HIS A 27 9.878 9.039 -9.902 1.00 0.00 C ATOM 411 CG HIS A 27 11.347 8.883 -9.584 1.00 0.00 C ATOM 412 ND1 HIS A 27 11.826 8.763 -8.292 1.00 0.00 N ATOM 413 CD2 HIS A 27 12.435 8.829 -10.406 1.00 0.00 C ATOM 414 CE1 HIS A 27 13.145 8.643 -8.345 1.00 0.00 C ATOM 415 NE2 HIS A 27 13.520 8.685 -9.655 1.00 0.00 N ATOM 0 H HIS A 27 7.671 9.479 -8.814 1.00 0.00 H new ATOM 0 HA HIS A 27 10.110 10.980 -9.103 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.310 8.327 -9.304 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.714 8.780 -10.948 1.00 0.00 H new ATOM 0 HD2 HIS A 27 12.416 8.893 -11.484 1.00 0.00 H new ATOM 0 HE1 HIS A 27 13.807 8.531 -7.499 1.00 0.00 H new ATOM 0 HE2 HIS A 27 14.477 8.617 -10.001 1.00 0.00 H new ATOM 423 N LYS A 28 7.783 11.295 -11.287 1.00 0.00 N ATOM 424 CA LYS A 28 7.377 11.998 -12.492 1.00 0.00 C ATOM 425 C LYS A 28 7.638 13.495 -12.317 1.00 0.00 C ATOM 426 O LYS A 28 7.809 14.219 -13.297 1.00 0.00 O ATOM 427 CB LYS A 28 5.926 11.665 -12.843 1.00 0.00 C ATOM 428 CG LYS A 28 5.679 11.802 -14.346 1.00 0.00 C ATOM 429 CD LYS A 28 4.246 11.403 -14.706 1.00 0.00 C ATOM 430 CE LYS A 28 3.396 12.638 -15.016 1.00 0.00 C ATOM 431 NZ LYS A 28 2.733 12.493 -16.331 1.00 0.00 N ATOM 0 H LYS A 28 7.017 10.884 -10.754 1.00 0.00 H new ATOM 0 HA LYS A 28 7.972 11.668 -13.344 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.695 10.648 -12.524 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.255 12.330 -12.299 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.862 12.831 -14.656 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.383 11.174 -14.892 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.256 10.737 -15.569 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.801 10.848 -13.880 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.646 12.776 -14.237 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.024 13.529 -15.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.160 13.339 -16.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.454 12.384 -17.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.118 11.654 -16.319 1.00 0.00 H new ATOM 444 N THR A 29 7.661 13.916 -11.060 1.00 0.00 N ATOM 445 CA THR A 29 7.898 15.315 -10.744 1.00 0.00 C ATOM 446 C THR A 29 9.377 15.660 -10.931 1.00 0.00 C ATOM 447 O THR A 29 9.723 16.814 -11.176 1.00 0.00 O ATOM 448 CB THR A 29 7.390 15.571 -9.325 1.00 0.00 C ATOM 449 OG1 THR A 29 5.973 15.473 -9.440 1.00 0.00 O ATOM 450 CG2 THR A 29 7.627 17.013 -8.869 1.00 0.00 C ATOM 0 H THR A 29 7.520 13.313 -10.249 1.00 0.00 H new ATOM 0 HA THR A 29 7.354 15.972 -11.423 1.00 0.00 H new ATOM 0 HB THR A 29 7.882 14.886 -8.635 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.562 15.624 -8.563 1.00 0.00 H new ATOM 0 HG21 THR A 29 7.248 17.141 -7.855 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.695 17.229 -8.887 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.107 17.697 -9.540 1.00 0.00 H new ATOM 458 N ASP A 30 10.211 14.637 -10.810 1.00 0.00 N ATOM 459 CA ASP A 30 11.644 14.817 -10.963 1.00 0.00 C ATOM 460 C ASP A 30 11.977 14.990 -12.447 1.00 0.00 C ATOM 461 O ASP A 30 13.024 15.533 -12.792 1.00 0.00 O ATOM 462 CB ASP A 30 12.411 13.599 -10.446 1.00 0.00 C ATOM 463 CG ASP A 30 12.279 13.343 -8.943 1.00 0.00 C ATOM 464 OD1 ASP A 30 12.228 14.284 -8.136 1.00 0.00 O ATOM 465 OD2 ASP A 30 12.226 12.099 -8.604 1.00 0.00 O ATOM 0 H ASP A 30 9.921 13.680 -10.608 1.00 0.00 H new ATOM 0 HA ASP A 30 11.936 15.697 -10.390 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.064 12.715 -10.982 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.467 13.724 -10.687 1.00 0.00 H new ATOM 471 N SER A 31 11.065 14.515 -13.284 1.00 0.00 N ATOM 472 CA SER A 31 11.248 14.610 -14.722 1.00 0.00 C ATOM 473 C SER A 31 11.017 16.050 -15.185 1.00 0.00 C ATOM 474 O SER A 31 11.499 16.451 -16.243 1.00 0.00 O ATOM 475 CB SER A 31 10.308 13.657 -15.461 1.00 0.00 C ATOM 476 OG SER A 31 11.021 12.725 -16.270 1.00 0.00 O ATOM 0 H SER A 31 10.198 14.064 -12.993 1.00 0.00 H new ATOM 0 HA SER A 31 12.272 14.320 -14.956 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.697 13.117 -14.738 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.626 14.233 -16.087 1.00 0.00 H new ATOM 0 HG SER A 31 10.386 12.133 -16.724 1.00 0.00 H new ATOM 482 N PHE A 32 10.277 16.788 -14.371 1.00 0.00 N ATOM 483 CA PHE A 32 9.974 18.174 -14.684 1.00 0.00 C ATOM 484 C PHE A 32 11.193 19.068 -14.449 1.00 0.00 C ATOM 485 O PHE A 32 11.196 20.236 -14.837 1.00 0.00 O ATOM 486 CB PHE A 32 8.848 18.609 -13.745 1.00 0.00 C ATOM 487 CG PHE A 32 7.453 18.535 -14.369 1.00 0.00 C ATOM 488 CD1 PHE A 32 7.041 19.502 -15.231 1.00 0.00 C ATOM 489 CD2 PHE A 32 6.625 17.500 -14.061 1.00 0.00 C ATOM 490 CE1 PHE A 32 5.746 19.432 -15.810 1.00 0.00 C ATOM 491 CE2 PHE A 32 5.331 17.431 -14.640 1.00 0.00 C ATOM 492 CZ PHE A 32 4.918 18.398 -15.503 1.00 0.00 C ATOM 0 H PHE A 32 9.878 16.452 -13.494 1.00 0.00 H new ATOM 0 HA PHE A 32 9.687 18.265 -15.732 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.870 17.982 -12.854 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.035 19.632 -13.420 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.698 20.323 -15.476 1.00 0.00 H new ATOM 0 HD2 PHE A 32 6.952 16.732 -13.376 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.419 20.201 -16.495 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.674 16.610 -14.395 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.934 18.345 -15.944 1.00 0.00 H new ATOM 502 N VAL A 33 12.200 18.486 -13.814 1.00 0.00 N ATOM 503 CA VAL A 33 13.423 19.215 -13.522 1.00 0.00 C ATOM 504 C VAL A 33 14.227 19.391 -14.812 1.00 0.00 C ATOM 505 O VAL A 33 15.109 20.245 -14.886 1.00 0.00 O ATOM 506 CB VAL A 33 14.208 18.500 -12.421 1.00 0.00 C ATOM 507 CG1 VAL A 33 15.634 19.049 -12.320 1.00 0.00 C ATOM 508 CG2 VAL A 33 13.485 18.601 -11.078 1.00 0.00 C ATOM 0 H VAL A 33 12.194 17.518 -13.493 1.00 0.00 H new ATOM 0 HA VAL A 33 13.193 20.211 -13.144 1.00 0.00 H new ATOM 0 HB VAL A 33 14.273 17.445 -12.687 1.00 0.00 H new ATOM 0 HG11 VAL A 33 16.171 18.524 -11.530 1.00 0.00 H new ATOM 0 HG12 VAL A 33 16.149 18.901 -13.269 1.00 0.00 H new ATOM 0 HG13 VAL A 33 15.598 20.114 -12.089 1.00 0.00 H new ATOM 0 HG21 VAL A 33 14.065 18.084 -10.313 1.00 0.00 H new ATOM 0 HG22 VAL A 33 13.374 19.650 -10.803 1.00 0.00 H new ATOM 0 HG23 VAL A 33 12.500 18.141 -11.159 1.00 0.00 H new ATOM 518 N GLY A 34 13.892 18.571 -15.798 1.00 0.00 N ATOM 519 CA GLY A 34 14.571 18.626 -17.081 1.00 0.00 C ATOM 520 C GLY A 34 14.000 19.743 -17.957 1.00 0.00 C ATOM 521 O GLY A 34 14.609 20.129 -18.952 1.00 0.00 O ATOM 0 H GLY A 34 13.159 17.865 -15.734 1.00 0.00 H new ATOM 0 HA2 GLY A 34 15.637 18.790 -16.925 1.00 0.00 H new ATOM 0 HA3 GLY A 34 14.467 17.669 -17.592 1.00 0.00 H new ATOM 525 N LEU A 35 12.836 20.230 -17.553 1.00 0.00 N ATOM 526 CA LEU A 35 12.175 21.295 -18.289 1.00 0.00 C ATOM 527 C LEU A 35 12.950 22.601 -18.093 1.00 0.00 C ATOM 528 O LEU A 35 12.825 23.526 -18.893 1.00 0.00 O ATOM 529 CB LEU A 35 10.702 21.389 -17.889 1.00 0.00 C ATOM 530 CG LEU A 35 9.728 21.778 -19.002 1.00 0.00 C ATOM 531 CD1 LEU A 35 10.035 23.179 -19.535 1.00 0.00 C ATOM 532 CD2 LEU A 35 9.722 20.729 -20.117 1.00 0.00 C ATOM 0 H LEU A 35 12.334 19.907 -16.726 1.00 0.00 H new ATOM 0 HA LEU A 35 12.178 21.078 -19.357 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.394 20.425 -17.484 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.611 22.117 -17.083 1.00 0.00 H new ATOM 0 HG LEU A 35 8.723 21.807 -18.581 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.328 23.431 -20.325 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.947 23.904 -18.725 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.049 23.202 -19.935 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.021 21.030 -20.896 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.722 20.644 -20.542 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.418 19.765 -19.708 1.00 0.00 H new ATOM 544 N MET A 36 13.732 22.634 -17.024 1.00 0.00 N ATOM 545 CA MET A 36 14.526 23.810 -16.714 1.00 0.00 C ATOM 546 C MET A 36 15.883 23.757 -17.418 1.00 0.00 C ATOM 547 O MET A 36 16.139 22.853 -18.212 1.00 0.00 O ATOM 548 CB MET A 36 14.739 23.897 -15.201 1.00 0.00 C ATOM 549 CG MET A 36 13.665 24.768 -14.546 1.00 0.00 C ATOM 550 SD MET A 36 14.212 26.465 -14.479 1.00 0.00 S ATOM 551 CE MET A 36 14.850 26.521 -12.813 1.00 0.00 C ATOM 0 H MET A 36 13.832 21.865 -16.362 1.00 0.00 H new ATOM 0 HA MET A 36 13.989 24.691 -17.066 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.715 22.897 -14.769 1.00 0.00 H new ATOM 0 HB3 MET A 36 15.725 24.311 -14.992 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.735 24.699 -15.111 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.455 24.405 -13.540 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.235 27.519 -12.604 1.00 0.00 H new ATOM 0 HE2 MET A 36 14.051 26.285 -12.109 1.00 0.00 H new ATOM 0 HE3 MET A 36 15.654 25.793 -12.707 1.00 0.00 H new