USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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 X(o=0,f=0) 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 :FLIP no HD1:sc= -0.426 F(o=-1.4!,f=-0.43) 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 -109:sc= -0.346 (180deg=-2.28!) USER MOD ----------------------------------------------------------------- ATOM 115 N GLN A 9 -11.355 -11.040 1.976 1.00 0.00 N ATOM 116 CA GLN A 9 -11.082 -9.798 2.678 1.00 0.00 C ATOM 117 C GLN A 9 -9.590 -9.464 2.605 1.00 0.00 C ATOM 118 O GLN A 9 -9.203 -8.305 2.739 1.00 0.00 O ATOM 119 CB GLN A 9 -11.556 -9.872 4.130 1.00 0.00 C ATOM 120 CG GLN A 9 -10.516 -10.566 5.012 1.00 0.00 C ATOM 121 CD GLN A 9 -11.042 -10.753 6.437 1.00 0.00 C ATOM 122 OE1 GLN A 9 -10.937 -9.881 7.283 1.00 0.00 O ATOM 123 NE2 GLN A 9 -11.612 -11.935 6.653 1.00 0.00 N ATOM 0 HA GLN A 9 -11.639 -8.998 2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.744 -8.867 4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -12.501 -10.414 4.181 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.261 -11.536 4.585 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.600 -9.976 5.033 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.667 -12.620 5.899 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -11.995 -12.156 7.572 1.00 0.00 H new ATOM 132 N VAL A 10 -8.795 -10.501 2.392 1.00 0.00 N ATOM 133 CA VAL A 10 -7.354 -10.333 2.299 1.00 0.00 C ATOM 134 C VAL A 10 -7.009 -9.650 0.974 1.00 0.00 C ATOM 135 O VAL A 10 -5.964 -9.013 0.854 1.00 0.00 O ATOM 136 CB VAL A 10 -6.657 -11.684 2.475 1.00 0.00 C ATOM 137 CG1 VAL A 10 -5.175 -11.588 2.107 1.00 0.00 C ATOM 138 CG2 VAL A 10 -6.836 -12.212 3.899 1.00 0.00 C ATOM 0 H VAL A 10 -9.121 -11.461 2.281 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.992 -9.689 3.100 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.126 -12.394 1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.703 -12.561 2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.078 -11.278 1.067 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.687 -10.857 2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.331 -13.173 3.997 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.407 -11.503 4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.898 -12.337 4.110 1.00 0.00 H new ATOM 148 N ALA A 11 -7.908 -9.806 0.013 1.00 0.00 N ATOM 149 CA ALA A 11 -7.711 -9.212 -1.299 1.00 0.00 C ATOM 150 C ALA A 11 -7.974 -7.707 -1.217 1.00 0.00 C ATOM 151 O ALA A 11 -7.467 -6.939 -2.033 1.00 0.00 O ATOM 152 CB ALA A 11 -8.618 -9.908 -2.315 1.00 0.00 C ATOM 0 H ALA A 11 -8.774 -10.335 0.116 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.682 -9.349 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.471 -9.463 -3.299 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.372 -10.969 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.659 -9.789 -2.015 1.00 0.00 H new ATOM 158 N LEU A 12 -8.766 -7.330 -0.224 1.00 0.00 N ATOM 159 CA LEU A 12 -9.101 -5.931 -0.025 1.00 0.00 C ATOM 160 C LEU A 12 -7.900 -5.203 0.580 1.00 0.00 C ATOM 161 O LEU A 12 -7.764 -3.990 0.430 1.00 0.00 O ATOM 162 CB LEU A 12 -10.380 -5.799 0.805 1.00 0.00 C ATOM 163 CG LEU A 12 -11.459 -4.875 0.235 1.00 0.00 C ATOM 164 CD1 LEU A 12 -10.955 -3.433 0.150 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.961 -5.388 -1.116 1.00 0.00 C ATOM 0 H LEU A 12 -9.185 -7.969 0.451 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.316 -5.453 -0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.811 -6.792 0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.109 -5.439 1.798 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.309 -4.879 0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.740 -2.797 -0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.685 -3.083 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.080 -3.391 -0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.727 -4.714 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.130 -5.431 -1.820 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.384 -6.385 -0.992 1.00 0.00 H new ATOM 177 N LEU A 13 -7.057 -5.975 1.251 1.00 0.00 N ATOM 178 CA LEU A 13 -5.870 -5.418 1.877 1.00 0.00 C ATOM 179 C LEU A 13 -4.826 -5.111 0.802 1.00 0.00 C ATOM 180 O LEU A 13 -3.958 -4.263 0.999 1.00 0.00 O ATOM 181 CB LEU A 13 -5.361 -6.349 2.980 1.00 0.00 C ATOM 182 CG LEU A 13 -5.248 -5.735 4.377 1.00 0.00 C ATOM 183 CD1 LEU A 13 -4.219 -4.602 4.396 1.00 0.00 C ATOM 184 CD2 LEU A 13 -6.615 -5.277 4.888 1.00 0.00 C ATOM 0 H LEU A 13 -7.173 -6.981 1.375 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.106 -4.475 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.026 -7.211 3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.379 -6.723 2.688 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.892 -6.505 5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.158 -4.183 5.400 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.243 -4.992 4.106 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.522 -3.824 3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.505 -4.845 5.883 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.025 -4.528 4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.290 -6.131 4.936 1.00 0.00 H new ATOM 196 N LYS A 14 -4.945 -5.817 -0.312 1.00 0.00 N ATOM 197 CA LYS A 14 -4.023 -5.630 -1.420 1.00 0.00 C ATOM 198 C LYS A 14 -4.358 -4.323 -2.141 1.00 0.00 C ATOM 199 O LYS A 14 -3.500 -3.735 -2.798 1.00 0.00 O ATOM 200 CB LYS A 14 -4.029 -6.857 -2.334 1.00 0.00 C ATOM 201 CG LYS A 14 -3.037 -7.912 -1.842 1.00 0.00 C ATOM 202 CD LYS A 14 -3.638 -9.316 -1.933 1.00 0.00 C ATOM 203 CE LYS A 14 -2.543 -10.384 -1.925 1.00 0.00 C ATOM 204 NZ LYS A 14 -2.938 -11.524 -1.067 1.00 0.00 N ATOM 0 H LYS A 14 -5.666 -6.520 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.000 -5.539 -1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.031 -7.284 -2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.774 -6.559 -3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.125 -7.864 -2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.756 -7.699 -0.811 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.316 -9.480 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.229 -9.404 -2.844 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.359 -10.733 -2.941 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.610 -9.954 -1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.184 -12.240 -1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.091 -11.190 -0.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.817 -11.944 -1.431 1.00 0.00 H new ATOM 217 N ALA A 15 -5.607 -3.907 -1.995 1.00 0.00 N ATOM 218 CA ALA A 15 -6.066 -2.681 -2.625 1.00 0.00 C ATOM 219 C ALA A 15 -5.513 -1.480 -1.855 1.00 0.00 C ATOM 220 O ALA A 15 -5.376 -0.391 -2.412 1.00 0.00 O ATOM 221 CB ALA A 15 -7.595 -2.679 -2.687 1.00 0.00 C ATOM 0 H ALA A 15 -6.316 -4.397 -1.449 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.698 -2.615 -3.649 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.939 -1.759 -3.160 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.937 -3.535 -3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.000 -2.741 -1.677 1.00 0.00 H new ATOM 227 N LEU A 16 -5.209 -1.718 -0.588 1.00 0.00 N ATOM 228 CA LEU A 16 -4.674 -0.669 0.263 1.00 0.00 C ATOM 229 C LEU A 16 -3.209 -0.421 -0.102 1.00 0.00 C ATOM 230 O LEU A 16 -2.687 0.672 0.116 1.00 0.00 O ATOM 231 CB LEU A 16 -4.890 -1.013 1.738 1.00 0.00 C ATOM 232 CG LEU A 16 -6.059 -0.307 2.427 1.00 0.00 C ATOM 233 CD1 LEU A 16 -5.844 1.207 2.457 1.00 0.00 C ATOM 234 CD2 LEU A 16 -7.390 -0.685 1.774 1.00 0.00 C ATOM 0 H LEU A 16 -5.323 -2.622 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.208 0.266 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.041 -2.089 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.976 -0.777 2.283 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.101 -0.646 3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.689 1.685 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.928 1.434 3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.761 1.583 1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.204 -0.169 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.376 -0.393 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.539 -1.762 1.849 1.00 0.00 H new ATOM 246 N TYR A 17 -2.585 -1.452 -0.651 1.00 0.00 N ATOM 247 CA TYR A 17 -1.190 -1.360 -1.048 1.00 0.00 C ATOM 248 C TYR A 17 -1.040 -0.543 -2.333 1.00 0.00 C ATOM 249 O TYR A 17 0.036 -0.016 -2.615 1.00 0.00 O ATOM 250 CB TYR A 17 -0.731 -2.795 -1.313 1.00 0.00 C ATOM 251 CG TYR A 17 -0.073 -3.471 -0.108 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.213 -3.130 0.257 1.00 0.00 C ATOM 253 CD2 TYR A 17 -0.767 -4.422 0.614 1.00 0.00 C ATOM 254 CE1 TYR A 17 1.832 -3.766 1.391 1.00 0.00 C ATOM 255 CE2 TYR A 17 -0.148 -5.057 1.748 1.00 0.00 C ATOM 256 CZ TYR A 17 1.121 -4.699 2.080 1.00 0.00 C ATOM 257 OH TYR A 17 1.705 -5.299 3.151 1.00 0.00 O ATOM 0 H TYR A 17 -3.020 -2.357 -0.831 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.601 -0.870 -0.273 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.590 -3.389 -1.625 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.026 -2.792 -2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.755 -2.386 -0.308 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.774 -4.689 0.328 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.838 -3.508 1.688 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.680 -5.801 2.322 1.00 0.00 H new ATOM 0 HH TYR A 17 1.080 -5.942 3.547 1.00 0.00 H new ATOM 267 N GLY A 18 -2.132 -0.464 -3.077 1.00 0.00 N ATOM 268 CA GLY A 18 -2.135 0.281 -4.325 1.00 0.00 C ATOM 269 C GLY A 18 -1.855 1.765 -4.080 1.00 0.00 C ATOM 270 O GLY A 18 -1.497 2.494 -5.004 1.00 0.00 O ATOM 0 H GLY A 18 -3.022 -0.903 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.382 -0.128 -4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.100 0.166 -4.819 1.00 0.00 H new ATOM 345 N HIS A 24 5.095 7.256 -6.486 1.00 0.00 N ATOM 346 CA HIS A 24 5.740 7.509 -7.763 1.00 0.00 C ATOM 347 C HIS A 24 5.735 9.010 -8.052 1.00 0.00 C ATOM 348 O HIS A 24 6.468 9.482 -8.919 1.00 0.00 O ATOM 349 CB HIS A 24 5.084 6.688 -8.875 1.00 0.00 C ATOM 350 CG HIS A 24 6.013 5.701 -9.540 1.00 0.00 C ATOM 351 ND1 HIS A 24 6.420 4.527 -8.932 1.00 0.00 N ATOM 352 CD2 HIS A 24 6.610 5.727 -10.766 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.226 3.882 -9.763 1.00 0.00 C ATOM 354 NE2 HIS A 24 7.342 4.627 -10.900 1.00 0.00 N ATOM 0 HA HIS A 24 6.780 7.187 -7.719 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.233 6.148 -8.460 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.691 7.368 -9.631 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.505 6.510 -11.503 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.706 2.934 -9.573 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.899 4.380 -11.718 1.00 0.00 H new ATOM 362 N LYS A 25 4.898 9.721 -7.310 1.00 0.00 N ATOM 363 CA LYS A 25 4.788 11.160 -7.476 1.00 0.00 C ATOM 364 C LYS A 25 6.023 11.834 -6.877 1.00 0.00 C ATOM 365 O LYS A 25 6.351 12.966 -7.231 1.00 0.00 O ATOM 366 CB LYS A 25 3.467 11.666 -6.893 1.00 0.00 C ATOM 367 CG LYS A 25 3.598 11.941 -5.394 1.00 0.00 C ATOM 368 CD LYS A 25 2.249 12.333 -4.787 1.00 0.00 C ATOM 369 CE LYS A 25 2.207 13.828 -4.465 1.00 0.00 C ATOM 370 NZ LYS A 25 1.595 14.053 -3.136 1.00 0.00 N ATOM 0 H LYS A 25 4.290 9.327 -6.592 1.00 0.00 H new ATOM 0 HA LYS A 25 4.764 11.421 -8.534 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.164 12.577 -7.408 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.684 10.928 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.983 11.054 -4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.321 12.740 -5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.447 12.084 -5.482 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.073 11.757 -3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.217 14.238 -4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.636 14.355 -5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.574 15.073 -2.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.625 13.679 -3.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.156 13.566 -2.408 1.00 0.00 H new ATOM 383 N ARG A 26 6.675 11.112 -5.978 1.00 0.00 N ATOM 384 CA ARG A 26 7.868 11.626 -5.326 1.00 0.00 C ATOM 385 C ARG A 26 9.026 11.705 -6.322 1.00 0.00 C ATOM 386 O ARG A 26 9.993 12.432 -6.100 1.00 0.00 O ATOM 387 CB ARG A 26 8.277 10.741 -4.148 1.00 0.00 C ATOM 388 CG ARG A 26 7.456 11.074 -2.900 1.00 0.00 C ATOM 389 CD ARG A 26 7.958 12.361 -2.241 1.00 0.00 C ATOM 390 NE ARG A 26 8.163 12.142 -0.792 1.00 0.00 N ATOM 391 CZ ARG A 26 8.423 13.126 0.094 1.00 0.00 C ATOM 392 NH1 ARG A 26 8.514 14.409 -0.316 1.00 0.00 N ATOM 393 NH2 ARG A 26 8.588 12.816 1.365 1.00 0.00 N ATOM 0 H ARG A 26 6.400 10.174 -5.685 1.00 0.00 H new ATOM 0 HA ARG A 26 7.637 12.624 -4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.137 9.692 -4.411 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.338 10.878 -3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.406 11.185 -3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.517 10.250 -2.190 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.893 12.676 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.238 13.164 -2.397 1.00 0.00 H new ATOM 0 HE ARG A 26 8.104 11.186 -0.440 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.386 14.640 -1.301 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.711 15.148 0.359 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.519 11.844 1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.785 13.548 2.047 1.00 0.00 H new ATOM 406 N HIS A 27 8.889 10.948 -7.401 1.00 0.00 N ATOM 407 CA HIS A 27 9.912 10.922 -8.432 1.00 0.00 C ATOM 408 C HIS A 27 9.926 12.260 -9.174 1.00 0.00 C ATOM 409 O HIS A 27 10.936 12.634 -9.768 1.00 0.00 O ATOM 410 CB HIS A 27 9.711 9.728 -9.367 1.00 0.00 C ATOM 411 CG HIS A 27 10.145 9.983 -10.791 1.00 0.00 C ATOM 412 ND1 HIS A 27 9.623 10.804 -11.748 1.00 0.00 N flip ATOM 413 CD2 HIS A 27 11.236 9.355 -11.366 1.00 0.00 C flip ATOM 414 CE1 HIS A 27 10.357 10.684 -12.848 1.00 0.00 C flip ATOM 415 NE2 HIS A 27 11.357 9.786 -12.614 1.00 0.00 N flip ATOM 0 H HIS A 27 8.085 10.348 -7.583 1.00 0.00 H new ATOM 0 HA HIS A 27 10.892 10.789 -7.974 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.267 8.876 -8.976 1.00 0.00 H new ATOM 0 HB3 HIS A 27 8.657 9.450 -9.363 1.00 0.00 H new ATOM 0 HD2 HIS A 27 11.879 8.636 -10.881 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.190 11.211 -13.776 1.00 0.00 H new ATOM 0 HE2 HIS A 27 12.072 9.497 -13.282 1.00 0.00 H new ATOM 423 N LYS A 28 8.793 12.945 -9.114 1.00 0.00 N ATOM 424 CA LYS A 28 8.662 14.233 -9.773 1.00 0.00 C ATOM 425 C LYS A 28 9.594 15.242 -9.099 1.00 0.00 C ATOM 426 O LYS A 28 10.001 16.225 -9.716 1.00 0.00 O ATOM 427 CB LYS A 28 7.197 14.673 -9.803 1.00 0.00 C ATOM 428 CG LYS A 28 6.702 14.836 -11.242 1.00 0.00 C ATOM 429 CD LYS A 28 5.174 14.862 -11.297 1.00 0.00 C ATOM 430 CE LYS A 28 4.636 16.248 -10.940 1.00 0.00 C ATOM 431 NZ LYS A 28 3.271 16.431 -11.485 1.00 0.00 N ATOM 0 H LYS A 28 7.958 12.632 -8.619 1.00 0.00 H new ATOM 0 HA LYS A 28 8.970 14.161 -10.816 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.582 13.937 -9.284 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.086 15.616 -9.268 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.100 15.758 -11.665 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.077 14.016 -11.854 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.838 14.584 -12.296 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.769 14.122 -10.607 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.621 16.371 -9.857 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.299 17.016 -11.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.921 17.377 -11.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.295 16.334 -12.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.638 15.710 -11.085 1.00 0.00 H new ATOM 444 N THR A 29 9.905 14.965 -7.842 1.00 0.00 N ATOM 445 CA THR A 29 10.781 15.837 -7.077 1.00 0.00 C ATOM 446 C THR A 29 12.234 15.654 -7.522 1.00 0.00 C ATOM 447 O THR A 29 13.051 16.562 -7.373 1.00 0.00 O ATOM 448 CB THR A 29 10.559 15.545 -5.592 1.00 0.00 C ATOM 449 OG1 THR A 29 9.232 16.001 -5.343 1.00 0.00 O ATOM 450 CG2 THR A 29 11.428 16.422 -4.687 1.00 0.00 C ATOM 0 H THR A 29 9.566 14.149 -7.333 1.00 0.00 H new ATOM 0 HA THR A 29 10.549 16.887 -7.254 1.00 0.00 H new ATOM 0 HB THR A 29 10.771 14.494 -5.393 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.005 15.848 -4.402 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.232 16.175 -3.644 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.480 16.245 -4.910 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.192 17.472 -4.862 1.00 0.00 H new ATOM 458 N ASP A 30 12.512 14.475 -8.057 1.00 0.00 N ATOM 459 CA ASP A 30 13.852 14.163 -8.524 1.00 0.00 C ATOM 460 C ASP A 30 14.110 14.890 -9.845 1.00 0.00 C ATOM 461 O ASP A 30 15.260 15.101 -10.227 1.00 0.00 O ATOM 462 CB ASP A 30 14.012 12.661 -8.773 1.00 0.00 C ATOM 463 CG ASP A 30 14.775 11.904 -7.683 1.00 0.00 C ATOM 464 OD1 ASP A 30 15.694 12.445 -7.052 1.00 0.00 O ATOM 465 OD2 ASP A 30 14.384 10.690 -7.488 1.00 0.00 O ATOM 0 H ASP A 30 11.832 13.724 -8.178 1.00 0.00 H new ATOM 0 HA ASP A 30 14.559 14.480 -7.757 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.022 12.217 -8.878 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.527 12.518 -9.723 1.00 0.00 H new ATOM 471 N SER A 31 13.021 15.253 -10.507 1.00 0.00 N ATOM 472 CA SER A 31 13.115 15.953 -11.776 1.00 0.00 C ATOM 473 C SER A 31 13.914 17.246 -11.604 1.00 0.00 C ATOM 474 O SER A 31 14.459 17.776 -12.571 1.00 0.00 O ATOM 475 CB SER A 31 11.726 16.259 -12.342 1.00 0.00 C ATOM 476 OG SER A 31 11.665 16.048 -13.749 1.00 0.00 O ATOM 0 H SER A 31 12.069 15.075 -10.188 1.00 0.00 H new ATOM 0 HA SER A 31 13.632 15.306 -12.485 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.986 15.628 -11.848 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.463 17.293 -12.119 1.00 0.00 H new ATOM 0 HG SER A 31 10.762 16.252 -14.072 1.00 0.00 H new ATOM 482 N PHE A 32 13.960 17.714 -10.366 1.00 0.00 N ATOM 483 CA PHE A 32 14.684 18.935 -10.054 1.00 0.00 C ATOM 484 C PHE A 32 16.195 18.691 -10.051 1.00 0.00 C ATOM 485 O PHE A 32 16.979 19.630 -10.180 1.00 0.00 O ATOM 486 CB PHE A 32 14.247 19.370 -8.654 1.00 0.00 C ATOM 487 CG PHE A 32 15.352 20.039 -7.835 1.00 0.00 C ATOM 488 CD1 PHE A 32 15.537 21.384 -7.913 1.00 0.00 C ATOM 489 CD2 PHE A 32 16.152 19.288 -7.032 1.00 0.00 C ATOM 490 CE1 PHE A 32 16.564 22.005 -7.153 1.00 0.00 C ATOM 491 CE2 PHE A 32 17.179 19.909 -6.272 1.00 0.00 C ATOM 492 CZ PHE A 32 17.363 21.254 -6.348 1.00 0.00 C ATOM 0 H PHE A 32 13.508 17.270 -9.567 1.00 0.00 H new ATOM 0 HA PHE A 32 14.467 19.697 -10.803 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.408 20.060 -8.745 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.884 18.497 -8.111 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.903 21.980 -8.553 1.00 0.00 H new ATOM 0 HD2 PHE A 32 16.007 18.220 -6.972 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.710 23.073 -7.214 1.00 0.00 H new ATOM 0 HE2 PHE A 32 17.814 19.313 -5.634 1.00 0.00 H new ATOM 0 HZ PHE A 32 18.143 21.726 -5.769 1.00 0.00 H new ATOM 502 N VAL A 33 16.557 17.426 -9.901 1.00 0.00 N ATOM 503 CA VAL A 33 17.959 17.046 -9.879 1.00 0.00 C ATOM 504 C VAL A 33 18.599 17.397 -11.224 1.00 0.00 C ATOM 505 O VAL A 33 19.821 17.493 -11.328 1.00 0.00 O ATOM 506 CB VAL A 33 18.095 15.565 -9.521 1.00 0.00 C ATOM 507 CG1 VAL A 33 19.567 15.151 -9.450 1.00 0.00 C ATOM 508 CG2 VAL A 33 17.374 15.251 -8.208 1.00 0.00 C ATOM 0 H VAL A 33 15.903 16.650 -9.793 1.00 0.00 H new ATOM 0 HA VAL A 33 18.493 17.603 -9.109 1.00 0.00 H new ATOM 0 HB VAL A 33 17.621 14.984 -10.312 1.00 0.00 H new ATOM 0 HG11 VAL A 33 19.636 14.094 -9.194 1.00 0.00 H new ATOM 0 HG12 VAL A 33 20.040 15.322 -10.417 1.00 0.00 H new ATOM 0 HG13 VAL A 33 20.075 15.743 -8.688 1.00 0.00 H new ATOM 0 HG21 VAL A 33 17.486 14.192 -7.976 1.00 0.00 H new ATOM 0 HG22 VAL A 33 17.807 15.846 -7.404 1.00 0.00 H new ATOM 0 HG23 VAL A 33 16.315 15.491 -8.308 1.00 0.00 H new ATOM 518 N GLY A 34 17.745 17.579 -12.220 1.00 0.00 N ATOM 519 CA GLY A 34 18.211 17.916 -13.554 1.00 0.00 C ATOM 520 C GLY A 34 18.532 19.408 -13.661 1.00 0.00 C ATOM 521 O GLY A 34 19.174 19.842 -14.616 1.00 0.00 O ATOM 0 H GLY A 34 16.732 17.499 -12.130 1.00 0.00 H new ATOM 0 HA2 GLY A 34 19.100 17.331 -13.791 1.00 0.00 H new ATOM 0 HA3 GLY A 34 17.449 17.651 -14.287 1.00 0.00 H new ATOM 525 N LEU A 35 18.070 20.153 -12.668 1.00 0.00 N ATOM 526 CA LEU A 35 18.300 21.588 -12.639 1.00 0.00 C ATOM 527 C LEU A 35 19.664 21.868 -12.005 1.00 0.00 C ATOM 528 O LEU A 35 20.199 22.967 -12.137 1.00 0.00 O ATOM 529 CB LEU A 35 17.141 22.302 -11.942 1.00 0.00 C ATOM 530 CG LEU A 35 16.411 23.362 -12.769 1.00 0.00 C ATOM 531 CD1 LEU A 35 15.028 23.658 -12.185 1.00 0.00 C ATOM 532 CD2 LEU A 35 17.258 24.628 -12.907 1.00 0.00 C ATOM 0 H LEU A 35 17.537 19.790 -11.877 1.00 0.00 H new ATOM 0 HA LEU A 35 18.329 21.990 -13.652 1.00 0.00 H new ATOM 0 HB2 LEU A 35 16.415 21.552 -11.627 1.00 0.00 H new ATOM 0 HB3 LEU A 35 17.523 22.775 -11.038 1.00 0.00 H new ATOM 0 HG LEU A 35 16.258 22.966 -13.773 1.00 0.00 H new ATOM 0 HD11 LEU A 35 14.531 24.415 -12.792 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.431 22.746 -12.182 1.00 0.00 H new ATOM 0 HD13 LEU A 35 15.135 24.025 -11.164 1.00 0.00 H new ATOM 0 HD21 LEU A 35 16.716 25.365 -13.499 1.00 0.00 H new ATOM 0 HD22 LEU A 35 17.464 25.037 -11.918 1.00 0.00 H new ATOM 0 HD23 LEU A 35 18.198 24.385 -13.402 1.00 0.00 H new ATOM 544 N MET A 36 20.188 20.854 -11.331 1.00 0.00 N ATOM 545 CA MET A 36 21.480 20.978 -10.678 1.00 0.00 C ATOM 546 C MET A 36 22.610 21.054 -11.706 1.00 0.00 C ATOM 547 O MET A 36 23.719 20.588 -11.451 1.00 0.00 O ATOM 548 CB MET A 36 21.704 19.775 -9.759 1.00 0.00 C ATOM 549 CG MET A 36 22.643 20.134 -8.605 1.00 0.00 C ATOM 550 SD MET A 36 23.913 18.891 -8.443 1.00 0.00 S ATOM 551 CE MET A 36 25.328 19.816 -9.018 1.00 0.00 C ATOM 0 H MET A 36 19.741 19.943 -11.223 1.00 0.00 H new ATOM 0 HA MET A 36 21.485 21.899 -10.094 1.00 0.00 H new ATOM 0 HB2 MET A 36 20.748 19.433 -9.362 1.00 0.00 H new ATOM 0 HB3 MET A 36 22.125 18.949 -10.332 1.00 0.00 H new ATOM 0 HG2 MET A 36 23.097 21.109 -8.784 1.00 0.00 H new ATOM 0 HG3 MET A 36 22.078 20.212 -7.676 1.00 0.00 H new ATOM 0 HE1 MET A 36 25.636 19.440 -9.994 1.00 0.00 H new ATOM 0 HE2 MET A 36 25.064 20.870 -9.102 1.00 0.00 H new ATOM 0 HE3 MET A 36 26.149 19.703 -8.310 1.00 0.00 H new