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= -0.0216 X(o=-0.022,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=-0.01) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.3) 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 -11.338 -11.105 2.097 1.00 0.00 N ATOM 116 CA GLN A 9 -11.085 -9.803 2.690 1.00 0.00 C ATOM 117 C GLN A 9 -9.593 -9.472 2.626 1.00 0.00 C ATOM 118 O GLN A 9 -9.201 -8.320 2.808 1.00 0.00 O ATOM 119 CB GLN A 9 -11.598 -9.749 4.131 1.00 0.00 C ATOM 120 CG GLN A 9 -12.575 -8.587 4.322 1.00 0.00 C ATOM 121 CD GLN A 9 -14.024 -9.067 4.226 1.00 0.00 C ATOM 122 OE1 GLN A 9 -14.767 -9.075 5.194 1.00 0.00 O ATOM 123 NE2 GLN A 9 -14.382 -9.466 3.009 1.00 0.00 N ATOM 0 HA GLN A 9 -11.628 -9.052 2.117 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.091 -10.688 4.381 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.757 -9.638 4.816 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -12.406 -8.121 5.293 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.390 -7.824 3.566 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.709 -9.433 2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.329 -9.805 2.842 1.00 0.00 H new ATOM 132 N VAL A 10 -8.801 -10.502 2.368 1.00 0.00 N ATOM 133 CA VAL A 10 -7.361 -10.335 2.278 1.00 0.00 C ATOM 134 C VAL A 10 -7.013 -9.650 0.954 1.00 0.00 C ATOM 135 O VAL A 10 -5.968 -9.012 0.837 1.00 0.00 O ATOM 136 CB VAL A 10 -6.665 -11.687 2.452 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.880 -12.576 1.225 1.00 0.00 C ATOM 138 CG2 VAL A 10 -5.174 -11.501 2.741 1.00 0.00 C ATOM 0 H VAL A 10 -9.130 -11.456 2.218 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.000 -9.693 3.082 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.113 -12.188 3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.375 -13.531 1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.947 -12.748 1.083 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.471 -12.084 0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.702 -12.476 2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.706 -10.971 1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.050 -10.923 3.657 1.00 0.00 H new ATOM 148 N ALA A 11 -7.910 -9.805 -0.008 1.00 0.00 N ATOM 149 CA ALA A 11 -7.711 -9.208 -1.318 1.00 0.00 C ATOM 150 C ALA A 11 -7.975 -7.704 -1.235 1.00 0.00 C ATOM 151 O ALA A 11 -7.464 -6.934 -2.049 1.00 0.00 O ATOM 152 CB ALA A 11 -8.617 -9.902 -2.338 1.00 0.00 C ATOM 0 H ALA A 11 -8.776 -10.335 0.093 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.681 -9.344 -1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.468 -9.455 -3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.370 -10.963 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.659 -9.783 -2.039 1.00 0.00 H new ATOM 158 N LEU A 12 -8.770 -7.328 -0.244 1.00 0.00 N ATOM 159 CA LEU A 12 -9.107 -5.929 -0.043 1.00 0.00 C ATOM 160 C LEU A 12 -7.905 -5.202 0.567 1.00 0.00 C ATOM 161 O LEU A 12 -7.771 -3.988 0.420 1.00 0.00 O ATOM 162 CB LEU A 12 -10.388 -5.799 0.782 1.00 0.00 C ATOM 163 CG LEU A 12 -11.149 -4.479 0.638 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.322 -4.626 -0.332 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.595 -3.953 2.003 1.00 0.00 C ATOM 0 H LEU A 12 -9.191 -7.969 0.429 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.321 -5.448 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.058 -6.613 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.135 -5.936 1.833 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.472 -3.738 0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.846 -3.674 -0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.949 -4.923 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -13.009 -5.386 0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.133 -3.014 1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.249 -4.684 2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.721 -3.786 2.632 1.00 0.00 H new ATOM 177 N LEU A 13 -7.065 -5.975 1.238 1.00 0.00 N ATOM 178 CA LEU A 13 -5.881 -5.421 1.870 1.00 0.00 C ATOM 179 C LEU A 13 -4.834 -5.110 0.799 1.00 0.00 C ATOM 180 O LEU A 13 -3.968 -4.260 1.000 1.00 0.00 O ATOM 181 CB LEU A 13 -5.374 -6.354 2.972 1.00 0.00 C ATOM 182 CG LEU A 13 -4.971 -5.684 4.286 1.00 0.00 C ATOM 183 CD1 LEU A 13 -3.801 -4.721 4.073 1.00 0.00 C ATOM 184 CD2 LEU A 13 -6.169 -4.993 4.941 1.00 0.00 C ATOM 0 H LEU A 13 -7.181 -6.981 1.358 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.120 -4.480 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.151 -7.088 3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.514 -6.903 2.588 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.631 -6.459 4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.534 -4.258 5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.944 -5.270 3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.091 -3.948 3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.854 -4.525 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.563 -4.232 4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.945 -5.730 5.149 1.00 0.00 H new ATOM 196 N LYS A 14 -4.948 -5.815 -0.317 1.00 0.00 N ATOM 197 CA LYS A 14 -4.022 -5.625 -1.420 1.00 0.00 C ATOM 198 C LYS A 14 -4.357 -4.318 -2.142 1.00 0.00 C ATOM 199 O LYS A 14 -3.498 -3.729 -2.798 1.00 0.00 O ATOM 200 CB LYS A 14 -4.022 -6.851 -2.337 1.00 0.00 C ATOM 201 CG LYS A 14 -5.034 -6.686 -3.472 1.00 0.00 C ATOM 202 CD LYS A 14 -5.655 -8.032 -3.851 1.00 0.00 C ATOM 203 CE LYS A 14 -5.147 -8.506 -5.214 1.00 0.00 C ATOM 204 NZ LYS A 14 -5.698 -9.842 -5.538 1.00 0.00 N ATOM 0 H LYS A 14 -5.668 -6.519 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.001 -5.533 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.025 -6.999 -2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.262 -7.743 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.818 -5.992 -3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.543 -6.250 -4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.414 -8.775 -3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.741 -7.942 -3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.435 -7.791 -5.985 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.058 -8.547 -5.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.343 -10.148 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.402 -10.525 -4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.736 -9.792 -5.564 1.00 0.00 H new ATOM 217 N ALA A 15 -5.606 -3.902 -1.996 1.00 0.00 N ATOM 218 CA ALA A 15 -6.065 -2.676 -2.627 1.00 0.00 C ATOM 219 C ALA A 15 -5.513 -1.475 -1.856 1.00 0.00 C ATOM 220 O ALA A 15 -5.375 -0.387 -2.412 1.00 0.00 O ATOM 221 CB ALA A 15 -7.594 -2.676 -2.690 1.00 0.00 C ATOM 0 H ALA A 15 -6.315 -4.392 -1.450 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.697 -2.609 -3.651 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.939 -1.757 -3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.934 -3.533 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.000 -2.739 -1.680 1.00 0.00 H new ATOM 227 N LEU A 16 -5.213 -1.713 -0.588 1.00 0.00 N ATOM 228 CA LEU A 16 -4.680 -0.664 0.264 1.00 0.00 C ATOM 229 C LEU A 16 -3.214 -0.416 -0.097 1.00 0.00 C ATOM 230 O LEU A 16 -2.692 0.676 0.124 1.00 0.00 O ATOM 231 CB LEU A 16 -4.899 -1.008 1.739 1.00 0.00 C ATOM 232 CG LEU A 16 -6.255 -0.609 2.326 1.00 0.00 C ATOM 233 CD1 LEU A 16 -7.198 -1.811 2.395 1.00 0.00 C ATOM 234 CD2 LEU A 16 -6.084 0.065 3.689 1.00 0.00 C ATOM 0 H LEU A 16 -5.329 -2.617 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.214 0.271 0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.774 -2.084 1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.116 -0.526 2.324 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.714 0.122 1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.154 -1.500 2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.355 -2.208 1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.758 -2.583 3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.062 0.339 4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.594 -0.624 4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.474 0.961 3.578 1.00 0.00 H new ATOM 246 N TYR A 17 -2.590 -1.447 -0.647 1.00 0.00 N ATOM 247 CA TYR A 17 -1.195 -1.354 -1.041 1.00 0.00 C ATOM 248 C TYR A 17 -1.041 -0.537 -2.326 1.00 0.00 C ATOM 249 O TYR A 17 0.034 -0.011 -2.607 1.00 0.00 O ATOM 250 CB TYR A 17 -0.735 -2.789 -1.307 1.00 0.00 C ATOM 251 CG TYR A 17 0.587 -3.154 -0.628 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.779 -2.684 -1.143 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.589 -3.953 0.496 1.00 0.00 C ATOM 254 CE1 TYR A 17 3.024 -3.027 -0.505 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.833 -4.296 1.134 1.00 0.00 C ATOM 256 CZ TYR A 17 2.989 -3.816 0.603 1.00 0.00 C ATOM 257 OH TYR A 17 4.165 -4.140 1.204 1.00 0.00 O ATOM 0 H TYR A 17 -3.025 -2.351 -0.829 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.609 -0.864 -0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.509 -3.477 -0.966 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.631 -2.933 -2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.778 -2.059 -2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.343 -4.322 0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.963 -2.666 -0.897 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.848 -4.921 2.015 1.00 0.00 H new ATOM 0 HH TYR A 17 3.989 -4.707 1.984 1.00 0.00 H new ATOM 267 N GLY A 18 -2.133 -0.457 -3.072 1.00 0.00 N ATOM 268 CA GLY A 18 -2.133 0.287 -4.321 1.00 0.00 C ATOM 269 C GLY A 18 -1.788 1.758 -4.082 1.00 0.00 C ATOM 270 O GLY A 18 -1.469 2.485 -5.022 1.00 0.00 O ATOM 0 H GLY A 18 -3.024 -0.895 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.412 -0.152 -5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.112 0.211 -4.794 1.00 0.00 H new ATOM 345 N HIS A 24 6.480 5.222 -5.578 1.00 0.00 N ATOM 346 CA HIS A 24 7.426 4.919 -6.639 1.00 0.00 C ATOM 347 C HIS A 24 7.891 6.219 -7.298 1.00 0.00 C ATOM 348 O HIS A 24 8.911 6.240 -7.984 1.00 0.00 O ATOM 349 CB HIS A 24 6.823 3.931 -7.639 1.00 0.00 C ATOM 350 CG HIS A 24 7.123 2.484 -7.329 1.00 0.00 C ATOM 351 ND1 HIS A 24 6.145 1.579 -6.952 1.00 0.00 N ATOM 352 CD2 HIS A 24 8.299 1.794 -7.347 1.00 0.00 C ATOM 353 CE1 HIS A 24 6.719 0.402 -6.752 1.00 0.00 C ATOM 354 NE2 HIS A 24 8.054 0.537 -6.997 1.00 0.00 N ATOM 0 HA HIS A 24 8.305 4.430 -6.219 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.742 4.070 -7.665 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.198 4.164 -8.636 1.00 0.00 H new ATOM 0 HD2 HIS A 24 9.266 2.201 -7.603 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.218 -0.505 -6.448 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.750 -0.205 -6.923 1.00 0.00 H new ATOM 362 N LYS A 25 7.122 7.272 -7.064 1.00 0.00 N ATOM 363 CA LYS A 25 7.443 8.573 -7.626 1.00 0.00 C ATOM 364 C LYS A 25 8.609 9.187 -6.847 1.00 0.00 C ATOM 365 O LYS A 25 9.312 10.056 -7.359 1.00 0.00 O ATOM 366 CB LYS A 25 6.198 9.460 -7.670 1.00 0.00 C ATOM 367 CG LYS A 25 6.512 10.817 -8.302 1.00 0.00 C ATOM 368 CD LYS A 25 6.001 11.963 -7.427 1.00 0.00 C ATOM 369 CE LYS A 25 6.375 13.320 -8.026 1.00 0.00 C ATOM 370 NZ LYS A 25 5.263 14.283 -7.861 1.00 0.00 N ATOM 0 H LYS A 25 6.277 7.251 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 25 7.769 8.471 -8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.413 8.963 -8.240 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.815 9.605 -6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.588 10.915 -8.444 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.054 10.877 -9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.918 11.893 -7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.421 11.876 -6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.272 13.704 -7.540 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.610 13.205 -9.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.533 15.199 -8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.416 13.922 -8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.057 14.406 -6.849 1.00 0.00 H new ATOM 383 N ARG A 26 8.776 8.710 -5.623 1.00 0.00 N ATOM 384 CA ARG A 26 9.844 9.201 -4.768 1.00 0.00 C ATOM 385 C ARG A 26 11.161 8.500 -5.108 1.00 0.00 C ATOM 386 O ARG A 26 12.234 8.978 -4.745 1.00 0.00 O ATOM 387 CB ARG A 26 9.518 8.969 -3.291 1.00 0.00 C ATOM 388 CG ARG A 26 8.523 10.012 -2.780 1.00 0.00 C ATOM 389 CD ARG A 26 9.194 11.376 -2.613 1.00 0.00 C ATOM 390 NE ARG A 26 9.086 11.826 -1.206 1.00 0.00 N ATOM 391 CZ ARG A 26 9.968 11.498 -0.238 1.00 0.00 C ATOM 392 NH1 ARG A 26 11.032 10.715 -0.516 1.00 0.00 N ATOM 393 NH2 ARG A 26 9.774 11.955 0.986 1.00 0.00 N ATOM 0 H ARG A 26 8.190 7.989 -5.202 1.00 0.00 H new ATOM 0 HA ARG A 26 9.943 10.272 -4.943 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.103 7.970 -3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.433 9.015 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.689 10.096 -3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.109 9.687 -1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.243 11.312 -2.903 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.724 12.105 -3.273 1.00 0.00 H new ATOM 0 HE ARG A 26 8.297 12.420 -0.953 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.175 10.366 -1.464 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.693 10.472 0.222 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.968 12.546 1.188 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.431 11.717 1.729 1.00 0.00 H new ATOM 406 N HIS A 27 11.036 7.379 -5.802 1.00 0.00 N ATOM 407 CA HIS A 27 12.202 6.607 -6.196 1.00 0.00 C ATOM 408 C HIS A 27 13.089 7.451 -7.114 1.00 0.00 C ATOM 409 O HIS A 27 14.287 7.198 -7.230 1.00 0.00 O ATOM 410 CB HIS A 27 11.787 5.278 -6.829 1.00 0.00 C ATOM 411 CG HIS A 27 12.299 4.062 -6.096 1.00 0.00 C ATOM 412 ND1 HIS A 27 12.260 3.946 -4.717 1.00 0.00 N ATOM 413 CD2 HIS A 27 12.859 2.909 -6.563 1.00 0.00 C ATOM 414 CE1 HIS A 27 12.778 2.774 -4.381 1.00 0.00 C ATOM 415 NE2 HIS A 27 13.148 2.133 -5.526 1.00 0.00 N ATOM 0 H HIS A 27 10.144 6.986 -6.102 1.00 0.00 H new ATOM 0 HA HIS A 27 12.789 6.353 -5.314 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.699 5.232 -6.872 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.148 5.249 -7.857 1.00 0.00 H new ATOM 0 HD2 HIS A 27 13.037 2.669 -7.601 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.888 2.393 -3.376 1.00 0.00 H new ATOM 0 HE2 HIS A 27 13.577 1.209 -5.577 1.00 0.00 H new ATOM 423 N LYS A 28 12.466 8.436 -7.744 1.00 0.00 N ATOM 424 CA LYS A 28 13.183 9.317 -8.649 1.00 0.00 C ATOM 425 C LYS A 28 14.166 10.173 -7.847 1.00 0.00 C ATOM 426 O LYS A 28 15.166 10.645 -8.385 1.00 0.00 O ATOM 427 CB LYS A 28 12.201 10.134 -9.492 1.00 0.00 C ATOM 428 CG LYS A 28 12.924 11.253 -10.245 1.00 0.00 C ATOM 429 CD LYS A 28 12.709 12.603 -9.559 1.00 0.00 C ATOM 430 CE LYS A 28 12.853 13.754 -10.557 1.00 0.00 C ATOM 431 NZ LYS A 28 13.261 14.995 -9.861 1.00 0.00 N ATOM 0 H LYS A 28 11.472 8.643 -7.645 1.00 0.00 H new ATOM 0 HA LYS A 28 13.771 8.737 -9.360 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.695 9.481 -10.203 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.432 10.562 -8.849 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.990 11.032 -10.295 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.559 11.300 -11.271 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.718 12.631 -9.106 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.432 12.724 -8.752 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.592 13.495 -11.315 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.908 13.915 -11.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.354 15.766 -10.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.542 15.249 -9.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.174 14.843 -9.387 1.00 0.00 H new ATOM 444 N THR A 29 13.845 10.349 -6.573 1.00 0.00 N ATOM 445 CA THR A 29 14.687 11.141 -5.692 1.00 0.00 C ATOM 446 C THR A 29 15.944 10.358 -5.312 1.00 0.00 C ATOM 447 O THR A 29 16.974 10.949 -4.987 1.00 0.00 O ATOM 448 CB THR A 29 13.845 11.561 -4.486 1.00 0.00 C ATOM 449 OG1 THR A 29 14.468 12.758 -4.027 1.00 0.00 O ATOM 450 CG2 THR A 29 13.984 10.593 -3.309 1.00 0.00 C ATOM 0 H THR A 29 13.014 9.957 -6.130 1.00 0.00 H new ATOM 0 HA THR A 29 15.042 12.044 -6.189 1.00 0.00 H new ATOM 0 HB THR A 29 12.797 11.626 -4.780 1.00 0.00 H new ATOM 0 HG1 THR A 29 13.984 13.100 -3.246 1.00 0.00 H new ATOM 0 HG21 THR A 29 13.366 10.937 -2.480 1.00 0.00 H new ATOM 0 HG22 THR A 29 13.659 9.599 -3.615 1.00 0.00 H new ATOM 0 HG23 THR A 29 15.026 10.552 -2.993 1.00 0.00 H new ATOM 458 N ASP A 30 15.822 9.040 -5.364 1.00 0.00 N ATOM 459 CA ASP A 30 16.936 8.170 -5.029 1.00 0.00 C ATOM 460 C ASP A 30 17.948 8.180 -6.177 1.00 0.00 C ATOM 461 O ASP A 30 19.118 7.852 -5.981 1.00 0.00 O ATOM 462 CB ASP A 30 16.467 6.728 -4.825 1.00 0.00 C ATOM 463 CG ASP A 30 16.044 6.382 -3.396 1.00 0.00 C ATOM 464 OD1 ASP A 30 16.721 6.747 -2.424 1.00 0.00 O ATOM 465 OD2 ASP A 30 14.955 5.698 -3.300 1.00 0.00 O ATOM 0 H ASP A 30 14.967 8.553 -5.634 1.00 0.00 H new ATOM 0 HA ASP A 30 17.385 8.537 -4.106 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.627 6.537 -5.493 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.271 6.055 -5.123 1.00 0.00 H new ATOM 471 N SER A 31 17.461 8.560 -7.348 1.00 0.00 N ATOM 472 CA SER A 31 18.309 8.617 -8.528 1.00 0.00 C ATOM 473 C SER A 31 19.483 9.568 -8.283 1.00 0.00 C ATOM 474 O SER A 31 20.498 9.497 -8.974 1.00 0.00 O ATOM 475 CB SER A 31 17.514 9.063 -9.757 1.00 0.00 C ATOM 476 OG SER A 31 18.057 8.536 -10.964 1.00 0.00 O ATOM 0 H SER A 31 16.491 8.832 -7.506 1.00 0.00 H new ATOM 0 HA SER A 31 18.694 7.616 -8.721 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.478 8.741 -9.655 1.00 0.00 H new ATOM 0 HB3 SER A 31 17.506 10.152 -9.808 1.00 0.00 H new ATOM 0 HG SER A 31 17.521 8.842 -11.725 1.00 0.00 H new ATOM 482 N PHE A 32 19.306 10.434 -7.296 1.00 0.00 N ATOM 483 CA PHE A 32 20.338 11.396 -6.951 1.00 0.00 C ATOM 484 C PHE A 32 21.667 10.695 -6.659 1.00 0.00 C ATOM 485 O PHE A 32 22.722 11.326 -6.672 1.00 0.00 O ATOM 486 CB PHE A 32 19.870 12.122 -5.688 1.00 0.00 C ATOM 487 CG PHE A 32 19.309 13.522 -5.947 1.00 0.00 C ATOM 488 CD1 PHE A 32 20.065 14.448 -6.595 1.00 0.00 C ATOM 489 CD2 PHE A 32 18.055 13.841 -5.528 1.00 0.00 C ATOM 490 CE1 PHE A 32 19.545 15.747 -6.836 1.00 0.00 C ATOM 491 CE2 PHE A 32 17.535 15.140 -5.768 1.00 0.00 C ATOM 492 CZ PHE A 32 18.291 16.066 -6.417 1.00 0.00 C ATOM 0 H PHE A 32 18.463 10.489 -6.724 1.00 0.00 H new ATOM 0 HA PHE A 32 20.496 12.085 -7.781 1.00 0.00 H new ATOM 0 HB2 PHE A 32 19.105 11.520 -5.198 1.00 0.00 H new ATOM 0 HB3 PHE A 32 20.707 12.200 -4.995 1.00 0.00 H new ATOM 0 HD1 PHE A 32 21.061 14.195 -6.926 1.00 0.00 H new ATOM 0 HD2 PHE A 32 17.455 13.106 -5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 32 20.145 16.482 -7.352 1.00 0.00 H new ATOM 0 HE2 PHE A 32 16.539 15.393 -5.435 1.00 0.00 H new ATOM 0 HZ PHE A 32 17.896 17.054 -6.600 1.00 0.00 H new ATOM 502 N VAL A 33 21.570 9.399 -6.400 1.00 0.00 N ATOM 503 CA VAL A 33 22.751 8.606 -6.104 1.00 0.00 C ATOM 504 C VAL A 33 23.668 8.587 -7.328 1.00 0.00 C ATOM 505 O VAL A 33 24.848 8.258 -7.220 1.00 0.00 O ATOM 506 CB VAL A 33 22.338 7.205 -5.645 1.00 0.00 C ATOM 507 CG1 VAL A 33 21.825 6.372 -6.822 1.00 0.00 C ATOM 508 CG2 VAL A 33 23.494 6.497 -4.936 1.00 0.00 C ATOM 0 H VAL A 33 20.693 8.879 -6.389 1.00 0.00 H new ATOM 0 HA VAL A 33 23.314 9.051 -5.283 1.00 0.00 H new ATOM 0 HB VAL A 33 21.523 7.314 -4.930 1.00 0.00 H new ATOM 0 HG11 VAL A 33 21.538 5.381 -6.469 1.00 0.00 H new ATOM 0 HG12 VAL A 33 20.959 6.864 -7.266 1.00 0.00 H new ATOM 0 HG13 VAL A 33 22.612 6.277 -7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 33 23.174 5.504 -4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 33 24.339 6.406 -5.619 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.795 7.076 -4.063 1.00 0.00 H new ATOM 518 N GLY A 34 23.090 8.945 -8.466 1.00 0.00 N ATOM 519 CA GLY A 34 23.840 8.974 -9.710 1.00 0.00 C ATOM 520 C GLY A 34 24.725 10.220 -9.788 1.00 0.00 C ATOM 521 O GLY A 34 25.650 10.280 -10.595 1.00 0.00 O ATOM 0 H GLY A 34 22.111 9.217 -8.552 1.00 0.00 H new ATOM 0 HA2 GLY A 34 24.458 8.079 -9.787 1.00 0.00 H new ATOM 0 HA3 GLY A 34 23.151 8.959 -10.555 1.00 0.00 H new ATOM 525 N LEU A 35 24.408 11.186 -8.937 1.00 0.00 N ATOM 526 CA LEU A 35 25.162 12.427 -8.899 1.00 0.00 C ATOM 527 C LEU A 35 26.396 12.243 -8.013 1.00 0.00 C ATOM 528 O LEU A 35 27.365 12.991 -8.128 1.00 0.00 O ATOM 529 CB LEU A 35 24.263 13.587 -8.468 1.00 0.00 C ATOM 530 CG LEU A 35 24.981 14.848 -7.983 1.00 0.00 C ATOM 531 CD1 LEU A 35 24.122 16.092 -8.218 1.00 0.00 C ATOM 532 CD2 LEU A 35 25.402 14.711 -6.518 1.00 0.00 C ATOM 0 H LEU A 35 23.639 11.134 -8.269 1.00 0.00 H new ATOM 0 HA LEU A 35 25.521 12.685 -9.895 1.00 0.00 H new ATOM 0 HB2 LEU A 35 23.624 13.857 -9.309 1.00 0.00 H new ATOM 0 HB3 LEU A 35 23.608 13.236 -7.670 1.00 0.00 H new ATOM 0 HG LEU A 35 25.892 14.969 -8.570 1.00 0.00 H new ATOM 0 HD11 LEU A 35 24.655 16.974 -7.865 1.00 0.00 H new ATOM 0 HD12 LEU A 35 23.915 16.195 -9.283 1.00 0.00 H new ATOM 0 HD13 LEU A 35 23.183 15.994 -7.674 1.00 0.00 H new ATOM 0 HD21 LEU A 35 25.910 15.621 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 35 24.519 14.552 -5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 35 26.077 13.862 -6.411 1.00 0.00 H new ATOM 544 N MET A 36 26.319 11.243 -7.147 1.00 0.00 N ATOM 545 CA MET A 36 27.417 10.951 -6.241 1.00 0.00 C ATOM 546 C MET A 36 28.613 10.370 -6.999 1.00 0.00 C ATOM 547 O MET A 36 29.758 10.729 -6.726 1.00 0.00 O ATOM 548 CB MET A 36 26.952 9.952 -5.180 1.00 0.00 C ATOM 549 CG MET A 36 28.076 9.638 -4.192 1.00 0.00 C ATOM 550 SD MET A 36 27.757 8.082 -3.378 1.00 0.00 S ATOM 551 CE MET A 36 28.548 6.964 -4.523 1.00 0.00 C ATOM 0 H MET A 36 25.513 10.625 -7.054 1.00 0.00 H new ATOM 0 HA MET A 36 27.728 11.881 -5.766 1.00 0.00 H new ATOM 0 HB2 MET A 36 26.095 10.359 -4.644 1.00 0.00 H new ATOM 0 HB3 MET A 36 26.620 9.033 -5.662 1.00 0.00 H new ATOM 0 HG2 MET A 36 29.031 9.594 -4.716 1.00 0.00 H new ATOM 0 HG3 MET A 36 28.155 10.435 -3.453 1.00 0.00 H new ATOM 0 HE1 MET A 36 28.442 5.940 -4.164 1.00 0.00 H new ATOM 0 HE2 MET A 36 28.079 7.055 -5.503 1.00 0.00 H new ATOM 0 HE3 MET A 36 29.606 7.213 -4.602 1.00 0.00 H new