USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 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= -5.1! C(o=-5.1!,f=-3.2!) 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 HE2:sc= 0.5 K(o=0.5,f=-1.7!) 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=-0.00073) 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 -11.205 -11.231 2.205 1.00 0.00 N ATOM 116 CA GLN A 9 -10.985 -9.842 2.570 1.00 0.00 C ATOM 117 C GLN A 9 -9.503 -9.486 2.432 1.00 0.00 C ATOM 118 O GLN A 9 -9.147 -8.310 2.373 1.00 0.00 O ATOM 119 CB GLN A 9 -11.487 -9.561 3.988 1.00 0.00 C ATOM 120 CG GLN A 9 -10.457 -9.999 5.031 1.00 0.00 C ATOM 121 CD GLN A 9 -9.396 -8.917 5.243 1.00 0.00 C ATOM 122 OE1 GLN A 9 -9.686 -7.791 5.614 1.00 0.00 O ATOM 123 NE2 GLN A 9 -8.155 -9.318 4.987 1.00 0.00 N ATOM 0 HA GLN A 9 -11.555 -9.212 1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.694 -8.497 4.100 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -12.427 -10.087 4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.958 -10.212 5.975 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.979 -10.924 4.709 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.981 -10.275 4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.376 -8.669 5.098 1.00 0.00 H new ATOM 132 N VAL A 10 -8.680 -10.523 2.386 1.00 0.00 N ATOM 133 CA VAL A 10 -7.246 -10.334 2.256 1.00 0.00 C ATOM 134 C VAL A 10 -6.946 -9.623 0.934 1.00 0.00 C ATOM 135 O VAL A 10 -5.915 -8.968 0.798 1.00 0.00 O ATOM 136 CB VAL A 10 -6.527 -11.680 2.387 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.859 -12.595 1.208 1.00 0.00 C ATOM 138 CG2 VAL A 10 -5.016 -11.483 2.520 1.00 0.00 C ATOM 0 H VAL A 10 -8.979 -11.497 2.436 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.871 -9.699 3.059 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.883 -12.164 3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.336 -13.544 1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.934 -12.774 1.178 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.544 -12.120 0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.529 -12.454 2.612 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.637 -10.969 1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.804 -10.886 3.407 1.00 0.00 H new ATOM 148 N ALA A 11 -7.867 -9.777 -0.005 1.00 0.00 N ATOM 149 CA ALA A 11 -7.715 -9.158 -1.311 1.00 0.00 C ATOM 150 C ALA A 11 -7.998 -7.658 -1.195 1.00 0.00 C ATOM 151 O ALA A 11 -7.519 -6.868 -2.007 1.00 0.00 O ATOM 152 CB ALA A 11 -8.638 -9.850 -2.316 1.00 0.00 C ATOM 0 H ALA A 11 -8.722 -10.321 0.112 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.694 -9.274 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.523 -9.385 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.377 -10.906 -2.383 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.673 -9.752 -1.987 1.00 0.00 H new ATOM 158 N LEU A 12 -8.777 -7.313 -0.180 1.00 0.00 N ATOM 159 CA LEU A 12 -9.130 -5.922 0.052 1.00 0.00 C ATOM 160 C LEU A 12 -7.927 -5.187 0.646 1.00 0.00 C ATOM 161 O LEU A 12 -7.811 -3.970 0.514 1.00 0.00 O ATOM 162 CB LEU A 12 -10.394 -5.825 0.908 1.00 0.00 C ATOM 163 CG LEU A 12 -11.458 -4.839 0.425 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.791 -5.078 1.137 1.00 0.00 C ATOM 165 CD2 LEU A 12 -10.977 -3.395 0.578 1.00 0.00 C ATOM 0 H LEU A 12 -9.173 -7.972 0.490 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.372 -5.429 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.845 -6.815 0.967 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.102 -5.547 1.921 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.626 -5.011 -0.638 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.530 -4.363 0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.136 -6.092 0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.658 -4.950 2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.753 -2.714 0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.763 -3.192 1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.072 -3.249 -0.011 1.00 0.00 H new ATOM 177 N LEU A 13 -7.061 -5.958 1.289 1.00 0.00 N ATOM 178 CA LEU A 13 -5.871 -5.395 1.903 1.00 0.00 C ATOM 179 C LEU A 13 -4.851 -5.056 0.814 1.00 0.00 C ATOM 180 O LEU A 13 -4.012 -4.176 0.998 1.00 0.00 O ATOM 181 CB LEU A 13 -5.329 -6.336 2.982 1.00 0.00 C ATOM 182 CG LEU A 13 -3.905 -6.053 3.466 1.00 0.00 C ATOM 183 CD1 LEU A 13 -3.914 -5.463 4.877 1.00 0.00 C ATOM 184 CD2 LEU A 13 -3.035 -7.308 3.373 1.00 0.00 C ATOM 0 H LEU A 13 -7.160 -6.967 1.398 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.111 -4.464 2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.998 -6.295 3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.365 -7.356 2.598 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.461 -5.306 2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.890 -5.271 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.476 -4.529 4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.383 -6.168 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.028 -7.080 3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.465 -8.095 3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.991 -7.645 2.337 1.00 0.00 H new ATOM 196 N LYS A 14 -4.958 -5.772 -0.296 1.00 0.00 N ATOM 197 CA LYS A 14 -4.055 -5.557 -1.414 1.00 0.00 C ATOM 198 C LYS A 14 -4.446 -4.268 -2.140 1.00 0.00 C ATOM 199 O LYS A 14 -3.641 -3.696 -2.873 1.00 0.00 O ATOM 200 CB LYS A 14 -4.025 -6.789 -2.322 1.00 0.00 C ATOM 201 CG LYS A 14 -3.194 -7.912 -1.695 1.00 0.00 C ATOM 202 CD LYS A 14 -1.698 -7.652 -1.876 1.00 0.00 C ATOM 203 CE LYS A 14 -0.961 -8.938 -2.259 1.00 0.00 C ATOM 204 NZ LYS A 14 0.440 -8.641 -2.631 1.00 0.00 N ATOM 0 H LYS A 14 -5.656 -6.501 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.033 -5.425 -1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.042 -7.140 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.607 -6.520 -3.292 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.427 -7.993 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.459 -8.865 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.547 -6.898 -2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.281 -7.250 -0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.981 -9.638 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.470 -9.421 -3.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.926 -9.524 -2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.453 -7.990 -3.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.927 -8.200 -1.825 1.00 0.00 H new ATOM 217 N ALA A 15 -5.682 -3.850 -1.910 1.00 0.00 N ATOM 218 CA ALA A 15 -6.190 -2.639 -2.533 1.00 0.00 C ATOM 219 C ALA A 15 -5.583 -1.419 -1.835 1.00 0.00 C ATOM 220 O ALA A 15 -5.375 -0.381 -2.462 1.00 0.00 O ATOM 221 CB ALA A 15 -7.718 -2.640 -2.481 1.00 0.00 C ATOM 0 H ALA A 15 -6.346 -4.328 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.900 -2.597 -3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.099 -1.732 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.100 -3.510 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.047 -2.679 -1.442 1.00 0.00 H new ATOM 227 N LEU A 16 -5.318 -1.585 -0.548 1.00 0.00 N ATOM 228 CA LEU A 16 -4.740 -0.511 0.241 1.00 0.00 C ATOM 229 C LEU A 16 -3.256 -0.369 -0.106 1.00 0.00 C ATOM 230 O LEU A 16 -2.666 0.691 0.096 1.00 0.00 O ATOM 231 CB LEU A 16 -5.003 -0.739 1.731 1.00 0.00 C ATOM 232 CG LEU A 16 -3.977 -1.602 2.469 1.00 0.00 C ATOM 233 CD1 LEU A 16 -2.954 -0.731 3.202 1.00 0.00 C ATOM 234 CD2 LEU A 16 -4.668 -2.589 3.412 1.00 0.00 C ATOM 0 H LEU A 16 -5.493 -2.447 -0.032 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.217 0.438 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.053 0.232 2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.984 -1.202 1.840 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.431 -2.189 1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.236 -1.369 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.429 -0.103 2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.467 -0.100 3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.916 -3.190 3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.256 -2.039 4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.325 -3.242 2.837 1.00 0.00 H new ATOM 246 N TYR A 17 -2.696 -1.453 -0.622 1.00 0.00 N ATOM 247 CA TYR A 17 -1.293 -1.463 -1.000 1.00 0.00 C ATOM 248 C TYR A 17 -1.070 -0.690 -2.301 1.00 0.00 C ATOM 249 O TYR A 17 0.047 -0.263 -2.590 1.00 0.00 O ATOM 250 CB TYR A 17 -0.928 -2.932 -1.225 1.00 0.00 C ATOM 251 CG TYR A 17 0.359 -3.368 -0.521 1.00 0.00 C ATOM 252 CD1 TYR A 17 0.448 -3.306 0.855 1.00 0.00 C ATOM 253 CD2 TYR A 17 1.432 -3.821 -1.262 1.00 0.00 C ATOM 254 CE1 TYR A 17 1.660 -3.717 1.517 1.00 0.00 C ATOM 255 CE2 TYR A 17 2.643 -4.230 -0.601 1.00 0.00 C ATOM 256 CZ TYR A 17 2.697 -4.158 0.757 1.00 0.00 C ATOM 257 OH TYR A 17 3.842 -4.546 1.382 1.00 0.00 O ATOM 0 H TYR A 17 -3.188 -2.331 -0.787 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.684 -0.994 -0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.750 -3.557 -0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.823 -3.110 -2.295 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.390 -2.950 1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.363 -3.868 -2.339 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.743 -3.676 2.593 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.490 -4.586 -1.169 1.00 0.00 H new ATOM 0 HH TYR A 17 4.497 -4.838 0.714 1.00 0.00 H new ATOM 267 N GLY A 18 -2.150 -0.532 -3.051 1.00 0.00 N ATOM 268 CA GLY A 18 -2.087 0.184 -4.315 1.00 0.00 C ATOM 269 C GLY A 18 -1.657 1.636 -4.101 1.00 0.00 C ATOM 270 O GLY A 18 -1.241 2.309 -5.043 1.00 0.00 O ATOM 0 H GLY A 18 -3.075 -0.887 -2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.384 -0.313 -4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.062 0.158 -4.801 1.00 0.00 H new ATOM 345 N HIS A 24 5.625 6.109 -7.092 1.00 0.00 N ATOM 346 CA HIS A 24 6.161 6.144 -8.443 1.00 0.00 C ATOM 347 C HIS A 24 6.000 7.552 -9.023 1.00 0.00 C ATOM 348 O HIS A 24 6.655 7.901 -10.004 1.00 0.00 O ATOM 349 CB HIS A 24 5.511 5.067 -9.313 1.00 0.00 C ATOM 350 CG HIS A 24 6.405 4.543 -10.413 1.00 0.00 C ATOM 351 ND1 HIS A 24 7.096 5.375 -11.277 1.00 0.00 N ATOM 352 CD2 HIS A 24 6.714 3.266 -10.778 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.786 4.620 -12.120 1.00 0.00 C ATOM 354 NE2 HIS A 24 7.547 3.314 -11.809 1.00 0.00 N ATOM 0 HA HIS A 24 7.227 5.917 -8.421 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.208 4.235 -8.677 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.603 5.474 -9.759 1.00 0.00 H new ATOM 0 HD1 HIS A 24 7.077 6.395 -11.267 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.343 2.368 -10.307 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.425 4.977 -12.914 1.00 0.00 H new ATOM 362 N LYS A 25 5.125 8.320 -8.391 1.00 0.00 N ATOM 363 CA LYS A 25 4.871 9.681 -8.831 1.00 0.00 C ATOM 364 C LYS A 25 6.137 10.519 -8.642 1.00 0.00 C ATOM 365 O LYS A 25 6.297 11.560 -9.277 1.00 0.00 O ATOM 366 CB LYS A 25 3.643 10.253 -8.120 1.00 0.00 C ATOM 367 CG LYS A 25 3.454 11.733 -8.458 1.00 0.00 C ATOM 368 CD LYS A 25 4.147 12.625 -7.426 1.00 0.00 C ATOM 369 CE LYS A 25 3.935 14.106 -7.749 1.00 0.00 C ATOM 370 NZ LYS A 25 3.560 14.855 -6.529 1.00 0.00 N ATOM 0 H LYS A 25 4.583 8.026 -7.578 1.00 0.00 H new ATOM 0 HA LYS A 25 4.633 9.699 -9.894 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.755 9.693 -8.413 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.754 10.134 -7.042 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.857 11.937 -9.450 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.390 11.969 -8.492 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.757 12.407 -6.432 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.214 12.403 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.847 14.525 -8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.154 14.212 -8.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.420 15.858 -6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.678 14.465 -6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.318 14.769 -5.822 1.00 0.00 H new ATOM 383 N ARG A 26 7.004 10.034 -7.765 1.00 0.00 N ATOM 384 CA ARG A 26 8.251 10.726 -7.485 1.00 0.00 C ATOM 385 C ARG A 26 9.280 10.428 -8.577 1.00 0.00 C ATOM 386 O ARG A 26 10.239 11.179 -8.753 1.00 0.00 O ATOM 387 CB ARG A 26 8.821 10.305 -6.129 1.00 0.00 C ATOM 388 CG ARG A 26 9.396 8.888 -6.191 1.00 0.00 C ATOM 389 CD ARG A 26 10.925 8.918 -6.226 1.00 0.00 C ATOM 390 NE ARG A 26 11.472 8.157 -5.080 1.00 0.00 N ATOM 391 CZ ARG A 26 12.791 8.009 -4.831 1.00 0.00 C ATOM 392 NH1 ARG A 26 13.710 8.569 -5.647 1.00 0.00 N ATOM 393 NH2 ARG A 26 13.167 7.309 -3.778 1.00 0.00 N ATOM 0 H ARG A 26 6.868 9.171 -7.239 1.00 0.00 H new ATOM 0 HA ARG A 26 8.039 11.795 -7.462 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.600 11.004 -5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.038 10.351 -5.372 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.060 8.317 -5.326 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.018 8.377 -7.077 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.284 8.490 -7.162 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.278 9.949 -6.191 1.00 0.00 H new ATOM 0 HE ARG A 26 10.812 7.717 -4.439 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.410 9.109 -6.459 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.704 8.452 -5.451 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.466 6.890 -3.167 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.159 7.187 -3.575 1.00 0.00 H new ATOM 406 N HIS A 27 9.047 9.331 -9.284 1.00 0.00 N ATOM 407 CA HIS A 27 9.942 8.925 -10.353 1.00 0.00 C ATOM 408 C HIS A 27 9.728 9.828 -11.570 1.00 0.00 C ATOM 409 O HIS A 27 10.605 9.939 -12.427 1.00 0.00 O ATOM 410 CB HIS A 27 9.763 7.441 -10.678 1.00 0.00 C ATOM 411 CG HIS A 27 11.027 6.626 -10.544 1.00 0.00 C ATOM 412 ND1 HIS A 27 11.285 5.818 -9.451 1.00 0.00 N ATOM 413 CD2 HIS A 27 12.101 6.503 -11.376 1.00 0.00 C ATOM 414 CE1 HIS A 27 12.464 5.240 -9.627 1.00 0.00 C ATOM 415 NE2 HIS A 27 12.968 5.666 -10.821 1.00 0.00 N ATOM 0 H HIS A 27 8.251 8.711 -9.136 1.00 0.00 H new ATOM 0 HA HIS A 27 10.977 9.044 -10.031 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.002 7.024 -10.018 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.388 7.345 -11.697 1.00 0.00 H new ATOM 0 HD2 HIS A 27 12.225 7.002 -12.326 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.942 4.552 -8.945 1.00 0.00 H new ATOM 0 HE2 HIS A 27 13.864 5.387 -11.221 1.00 0.00 H new ATOM 423 N LYS A 28 8.559 10.451 -11.608 1.00 0.00 N ATOM 424 CA LYS A 28 8.220 11.340 -12.706 1.00 0.00 C ATOM 425 C LYS A 28 8.778 12.735 -12.417 1.00 0.00 C ATOM 426 O LYS A 28 8.998 13.522 -13.336 1.00 0.00 O ATOM 427 CB LYS A 28 6.712 11.322 -12.965 1.00 0.00 C ATOM 428 CG LYS A 28 6.318 12.388 -13.988 1.00 0.00 C ATOM 429 CD LYS A 28 6.079 13.738 -13.310 1.00 0.00 C ATOM 430 CE LYS A 28 4.585 13.994 -13.108 1.00 0.00 C ATOM 431 NZ LYS A 28 4.361 14.848 -11.921 1.00 0.00 N ATOM 0 H LYS A 28 7.835 10.358 -10.896 1.00 0.00 H new ATOM 0 HA LYS A 28 8.682 10.996 -13.631 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.413 10.338 -13.327 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.177 11.494 -12.031 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.104 12.487 -14.736 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.415 12.076 -14.514 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.589 13.760 -12.347 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.509 14.535 -13.917 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.170 14.476 -13.993 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.061 13.046 -12.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.341 15.012 -11.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.739 14.374 -11.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.845 15.759 -12.053 1.00 0.00 H new ATOM 444 N THR A 29 8.989 12.999 -11.135 1.00 0.00 N ATOM 445 CA THR A 29 9.517 14.286 -10.714 1.00 0.00 C ATOM 446 C THR A 29 10.903 14.518 -11.319 1.00 0.00 C ATOM 447 O THR A 29 11.235 15.637 -11.707 1.00 0.00 O ATOM 448 CB THR A 29 9.507 14.322 -9.185 1.00 0.00 C ATOM 449 OG1 THR A 29 8.123 14.330 -8.847 1.00 0.00 O ATOM 450 CG2 THR A 29 10.035 15.646 -8.627 1.00 0.00 C ATOM 0 H THR A 29 8.804 12.344 -10.375 1.00 0.00 H new ATOM 0 HA THR A 29 8.898 15.106 -11.077 1.00 0.00 H new ATOM 0 HB THR A 29 10.109 13.500 -8.799 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.024 14.351 -7.872 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.006 15.619 -7.538 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.062 15.797 -8.959 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.413 16.466 -8.986 1.00 0.00 H new ATOM 458 N ASP A 30 11.674 13.443 -11.380 1.00 0.00 N ATOM 459 CA ASP A 30 13.017 13.516 -11.931 1.00 0.00 C ATOM 460 C ASP A 30 12.934 13.603 -13.456 1.00 0.00 C ATOM 461 O ASP A 30 13.851 14.107 -14.103 1.00 0.00 O ATOM 462 CB ASP A 30 13.827 12.268 -11.572 1.00 0.00 C ATOM 463 CG ASP A 30 13.043 10.956 -11.603 1.00 0.00 C ATOM 464 OD1 ASP A 30 12.152 10.725 -10.771 1.00 0.00 O ATOM 465 OD2 ASP A 30 13.382 10.139 -12.542 1.00 0.00 O ATOM 0 H ASP A 30 11.395 12.517 -11.057 1.00 0.00 H new ATOM 0 HA ASP A 30 13.506 14.396 -11.514 1.00 0.00 H new ATOM 0 HB2 ASP A 30 14.667 12.188 -12.262 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.246 12.400 -10.574 1.00 0.00 H new ATOM 471 N SER A 31 11.827 13.105 -13.986 1.00 0.00 N ATOM 472 CA SER A 31 11.612 13.120 -15.423 1.00 0.00 C ATOM 473 C SER A 31 11.712 14.552 -15.951 1.00 0.00 C ATOM 474 O SER A 31 11.954 14.764 -17.139 1.00 0.00 O ATOM 475 CB SER A 31 10.253 12.515 -15.783 1.00 0.00 C ATOM 476 OG SER A 31 10.335 11.657 -16.917 1.00 0.00 O ATOM 0 H SER A 31 11.069 12.688 -13.446 1.00 0.00 H new ATOM 0 HA SER A 31 12.386 12.512 -15.891 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.869 11.954 -14.931 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.542 13.316 -15.985 1.00 0.00 H new ATOM 0 HG SER A 31 9.448 11.289 -17.114 1.00 0.00 H new ATOM 482 N PHE A 32 11.522 15.499 -15.044 1.00 0.00 N ATOM 483 CA PHE A 32 11.588 16.905 -15.404 1.00 0.00 C ATOM 484 C PHE A 32 12.933 17.242 -16.051 1.00 0.00 C ATOM 485 O PHE A 32 13.064 18.266 -16.721 1.00 0.00 O ATOM 486 CB PHE A 32 11.444 17.706 -14.109 1.00 0.00 C ATOM 487 CG PHE A 32 10.007 18.130 -13.795 1.00 0.00 C ATOM 488 CD1 PHE A 32 9.020 17.197 -13.741 1.00 0.00 C ATOM 489 CD2 PHE A 32 9.718 19.440 -13.572 1.00 0.00 C ATOM 490 CE1 PHE A 32 7.687 17.591 -13.450 1.00 0.00 C ATOM 491 CE2 PHE A 32 8.385 19.833 -13.282 1.00 0.00 C ATOM 492 CZ PHE A 32 7.398 18.901 -13.227 1.00 0.00 C ATOM 0 H PHE A 32 11.322 15.320 -14.060 1.00 0.00 H new ATOM 0 HA PHE A 32 10.801 17.143 -16.119 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.825 17.109 -13.280 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.069 18.597 -14.174 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.249 16.157 -13.919 1.00 0.00 H new ATOM 0 HD2 PHE A 32 10.502 20.181 -13.616 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.903 16.850 -13.406 1.00 0.00 H new ATOM 0 HE2 PHE A 32 8.155 20.873 -13.105 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.384 19.200 -13.006 1.00 0.00 H new ATOM 502 N VAL A 33 13.899 16.363 -15.828 1.00 0.00 N ATOM 503 CA VAL A 33 15.228 16.554 -16.381 1.00 0.00 C ATOM 504 C VAL A 33 15.173 16.388 -17.901 1.00 0.00 C ATOM 505 O VAL A 33 16.062 16.853 -18.613 1.00 0.00 O ATOM 506 CB VAL A 33 16.217 15.598 -15.710 1.00 0.00 C ATOM 507 CG1 VAL A 33 17.573 15.628 -16.418 1.00 0.00 C ATOM 508 CG2 VAL A 33 16.367 15.921 -14.222 1.00 0.00 C ATOM 0 H VAL A 33 13.787 15.516 -15.271 1.00 0.00 H new ATOM 0 HA VAL A 33 15.584 17.564 -16.178 1.00 0.00 H new ATOM 0 HB VAL A 33 15.818 14.587 -15.794 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.258 14.940 -15.922 1.00 0.00 H new ATOM 0 HG12 VAL A 33 17.447 15.327 -17.458 1.00 0.00 H new ATOM 0 HG13 VAL A 33 17.982 16.638 -16.379 1.00 0.00 H new ATOM 0 HG21 VAL A 33 17.075 15.227 -13.769 1.00 0.00 H new ATOM 0 HG22 VAL A 33 16.734 16.941 -14.106 1.00 0.00 H new ATOM 0 HG23 VAL A 33 15.399 15.825 -13.730 1.00 0.00 H new ATOM 518 N GLY A 34 14.120 15.723 -18.353 1.00 0.00 N ATOM 519 CA GLY A 34 13.937 15.490 -19.775 1.00 0.00 C ATOM 520 C GLY A 34 13.331 16.717 -20.460 1.00 0.00 C ATOM 521 O GLY A 34 13.390 16.844 -21.682 1.00 0.00 O ATOM 0 H GLY A 34 13.385 15.338 -17.759 1.00 0.00 H new ATOM 0 HA2 GLY A 34 14.896 15.250 -20.234 1.00 0.00 H new ATOM 0 HA3 GLY A 34 13.287 14.628 -19.925 1.00 0.00 H new ATOM 525 N LEU A 35 12.762 17.590 -19.641 1.00 0.00 N ATOM 526 CA LEU A 35 12.147 18.803 -20.152 1.00 0.00 C ATOM 527 C LEU A 35 13.233 19.845 -20.426 1.00 0.00 C ATOM 528 O LEU A 35 13.029 20.768 -21.213 1.00 0.00 O ATOM 529 CB LEU A 35 11.053 19.291 -19.200 1.00 0.00 C ATOM 530 CG LEU A 35 10.619 20.749 -19.368 1.00 0.00 C ATOM 531 CD1 LEU A 35 9.644 20.899 -20.538 1.00 0.00 C ATOM 532 CD2 LEU A 35 10.038 21.302 -18.064 1.00 0.00 C ATOM 0 H LEU A 35 12.714 17.481 -18.628 1.00 0.00 H new ATOM 0 HA LEU A 35 11.648 18.606 -21.101 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.177 18.655 -19.328 1.00 0.00 H new ATOM 0 HB3 LEU A 35 11.401 19.152 -18.176 1.00 0.00 H new ATOM 0 HG LEU A 35 11.502 21.343 -19.605 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.351 21.944 -20.636 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.127 20.570 -21.458 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.759 20.290 -20.354 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.737 22.339 -18.211 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.170 20.710 -17.773 1.00 0.00 H new ATOM 0 HD23 LEU A 35 10.792 21.250 -17.279 1.00 0.00 H new ATOM 544 N MET A 36 14.365 19.662 -19.761 1.00 0.00 N ATOM 545 CA MET A 36 15.484 20.575 -19.923 1.00 0.00 C ATOM 546 C MET A 36 16.120 20.423 -21.306 1.00 0.00 C ATOM 547 O MET A 36 16.513 21.410 -21.925 1.00 0.00 O ATOM 548 CB MET A 36 16.532 20.294 -18.845 1.00 0.00 C ATOM 549 CG MET A 36 16.822 21.550 -18.021 1.00 0.00 C ATOM 550 SD MET A 36 18.351 21.352 -17.123 1.00 0.00 S ATOM 551 CE MET A 36 19.480 22.156 -18.248 1.00 0.00 C ATOM 0 H MET A 36 14.531 18.895 -19.109 1.00 0.00 H new ATOM 0 HA MET A 36 15.113 21.595 -19.825 1.00 0.00 H new ATOM 0 HB2 MET A 36 16.180 19.498 -18.189 1.00 0.00 H new ATOM 0 HB3 MET A 36 17.452 19.940 -19.311 1.00 0.00 H new ATOM 0 HG2 MET A 36 16.886 22.418 -18.677 1.00 0.00 H new ATOM 0 HG3 MET A 36 16.004 21.735 -17.325 1.00 0.00 H new ATOM 0 HE1 MET A 36 20.489 22.122 -17.837 1.00 0.00 H new ATOM 0 HE2 MET A 36 19.462 21.643 -19.210 1.00 0.00 H new ATOM 0 HE3 MET A 36 19.179 23.195 -18.385 1.00 0.00 H new