USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 384 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 Set 1.1: A 18 GLN : amide:sc= -0.103 X(o=1,f=1.1) USER MOD Set 1.2: A 51 HIS : no HE2:sc= 1.12 K(o=1,f=-4.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0489) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0103) USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00145) USER MOD Single : A 31 MET CE :methyl 167:sc= 0 (180deg=-0.233) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -26:sc= 0.151 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 52.259 8.057 1.643 1.00 0.00 N ATOM 138 CA GLU A 10 53.294 7.107 2.013 1.00 0.00 C ATOM 139 C GLU A 10 53.006 6.325 3.282 1.00 0.00 C ATOM 140 O GLU A 10 53.198 5.110 3.315 1.00 0.00 O ATOM 141 CB GLU A 10 54.675 7.805 2.141 1.00 0.00 C ATOM 142 CG GLU A 10 55.871 6.860 2.451 1.00 0.00 C ATOM 143 CD GLU A 10 56.188 5.849 1.340 1.00 0.00 C ATOM 144 OE1 GLU A 10 55.668 5.999 0.204 1.00 0.00 O ATOM 145 OE2 GLU A 10 56.963 4.905 1.641 1.00 0.00 O ATOM 0 HA GLU A 10 53.310 6.384 1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 10 54.883 8.335 1.212 1.00 0.00 H new ATOM 0 HB3 GLU A 10 54.613 8.556 2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.758 7.466 2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 10 55.658 6.315 3.371 1.00 0.00 H new ATOM 152 N ARG A 11 52.525 6.986 4.365 1.00 0.00 N ATOM 153 CA ARG A 11 52.205 6.296 5.602 1.00 0.00 C ATOM 154 C ARG A 11 51.003 5.378 5.447 1.00 0.00 C ATOM 155 O ARG A 11 50.987 4.255 5.947 1.00 0.00 O ATOM 156 CB ARG A 11 51.979 7.271 6.772 1.00 0.00 C ATOM 157 CG ARG A 11 53.253 8.073 7.102 1.00 0.00 C ATOM 158 CD ARG A 11 53.361 8.490 8.574 1.00 0.00 C ATOM 159 NE ARG A 11 52.131 9.261 8.982 1.00 0.00 N ATOM 160 CZ ARG A 11 51.193 8.788 9.860 1.00 0.00 C ATOM 161 NH1 ARG A 11 51.338 7.564 10.445 1.00 0.00 N ATOM 162 NH2 ARG A 11 50.098 9.552 10.133 1.00 0.00 N ATOM 0 H ARG A 11 52.357 7.992 4.389 1.00 0.00 H new ATOM 0 HA ARG A 11 53.075 5.683 5.837 1.00 0.00 H new ATOM 0 HB2 ARG A 11 51.171 7.959 6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 11 51.662 6.714 7.653 1.00 0.00 H new ATOM 0 HG2 ARG A 11 54.125 7.475 6.839 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.280 8.967 6.478 1.00 0.00 H new ATOM 0 HD2 ARG A 11 53.473 7.607 9.204 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.250 9.102 8.723 1.00 0.00 H new ATOM 0 HE ARG A 11 51.990 10.188 8.581 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.153 6.989 10.230 1.00 0.00 H new ATOM 0 HH12 ARG A 11 50.632 7.224 11.097 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.986 10.462 9.685 1.00 0.00 H new ATOM 0 HH22 ARG A 11 49.390 9.214 10.785 1.00 0.00 H new ATOM 176 N THR A 12 49.983 5.838 4.683 1.00 0.00 N ATOM 177 CA THR A 12 48.802 5.068 4.302 1.00 0.00 C ATOM 178 C THR A 12 49.201 3.852 3.481 1.00 0.00 C ATOM 179 O THR A 12 48.712 2.748 3.716 1.00 0.00 O ATOM 180 CB THR A 12 47.788 5.892 3.514 1.00 0.00 C ATOM 181 OG1 THR A 12 47.360 7.017 4.272 1.00 0.00 O ATOM 182 CG2 THR A 12 46.522 5.081 3.169 1.00 0.00 C ATOM 0 H THR A 12 49.971 6.787 4.309 1.00 0.00 H new ATOM 0 HA THR A 12 48.327 4.755 5.232 1.00 0.00 H new ATOM 0 HB THR A 12 48.295 6.197 2.598 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.712 7.535 3.751 1.00 0.00 H new ATOM 0 HG21 THR A 12 45.829 5.709 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 12 46.797 4.216 2.566 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.043 4.745 4.089 1.00 0.00 H new ATOM 190 N LEU A 13 50.132 4.029 2.511 1.00 0.00 N ATOM 191 CA LEU A 13 50.633 2.991 1.622 1.00 0.00 C ATOM 192 C LEU A 13 51.337 1.887 2.394 1.00 0.00 C ATOM 193 O LEU A 13 51.009 0.713 2.222 1.00 0.00 O ATOM 194 CB LEU A 13 51.603 3.653 0.598 1.00 0.00 C ATOM 195 CG LEU A 13 52.212 2.819 -0.558 1.00 0.00 C ATOM 196 CD1 LEU A 13 53.259 1.767 -0.158 1.00 0.00 C ATOM 197 CD2 LEU A 13 51.129 2.210 -1.449 1.00 0.00 C ATOM 0 H LEU A 13 50.560 4.937 2.333 1.00 0.00 H new ATOM 0 HA LEU A 13 49.796 2.526 1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.072 4.490 0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.434 4.072 1.166 1.00 0.00 H new ATOM 0 HG LEU A 13 52.779 3.554 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 13 53.612 1.248 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 13 54.099 2.258 0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 13 52.809 1.048 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 13 51.596 1.633 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 13 50.493 1.556 -0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 13 50.525 3.006 -1.883 1.00 0.00 H new ATOM 209 N VAL A 14 52.268 2.222 3.328 1.00 0.00 N ATOM 210 CA VAL A 14 52.932 1.212 4.138 1.00 0.00 C ATOM 211 C VAL A 14 51.984 0.556 5.121 1.00 0.00 C ATOM 212 O VAL A 14 52.039 -0.659 5.275 1.00 0.00 O ATOM 213 CB VAL A 14 54.212 1.692 4.845 1.00 0.00 C ATOM 214 CG1 VAL A 14 55.227 2.143 3.771 1.00 0.00 C ATOM 215 CG2 VAL A 14 53.965 2.817 5.866 1.00 0.00 C ATOM 0 H VAL A 14 52.561 3.179 3.524 1.00 0.00 H new ATOM 0 HA VAL A 14 53.259 0.463 3.417 1.00 0.00 H new ATOM 0 HB VAL A 14 54.606 0.856 5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 14 56.141 2.487 4.256 1.00 0.00 H new ATOM 0 HG12 VAL A 14 55.458 1.305 3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.799 2.956 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 14 54.910 3.105 6.325 1.00 0.00 H new ATOM 0 HG22 VAL A 14 53.530 3.679 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 14 53.280 2.465 6.637 1.00 0.00 H new ATOM 225 N ARG A 15 51.047 1.303 5.763 1.00 0.00 N ATOM 226 CA ARG A 15 50.035 0.711 6.629 1.00 0.00 C ATOM 227 C ARG A 15 49.109 -0.252 5.903 1.00 0.00 C ATOM 228 O ARG A 15 48.916 -1.384 6.349 1.00 0.00 O ATOM 229 CB ARG A 15 49.188 1.821 7.312 1.00 0.00 C ATOM 230 CG ARG A 15 48.045 1.332 8.230 1.00 0.00 C ATOM 231 CD ARG A 15 48.489 0.487 9.432 1.00 0.00 C ATOM 232 NE ARG A 15 49.062 1.381 10.484 1.00 0.00 N ATOM 233 CZ ARG A 15 49.665 0.876 11.603 1.00 0.00 C ATOM 234 NH1 ARG A 15 49.962 1.719 12.630 1.00 0.00 N ATOM 235 NH2 ARG A 15 49.951 -0.453 11.690 1.00 0.00 N ATOM 0 H ARG A 15 50.986 2.318 5.686 1.00 0.00 H new ATOM 0 HA ARG A 15 50.579 0.135 7.377 1.00 0.00 H new ATOM 0 HB2 ARG A 15 49.856 2.450 7.900 1.00 0.00 H new ATOM 0 HB3 ARG A 15 48.758 2.453 6.535 1.00 0.00 H new ATOM 0 HG2 ARG A 15 47.499 2.201 8.599 1.00 0.00 H new ATOM 0 HG3 ARG A 15 47.346 0.746 7.633 1.00 0.00 H new ATOM 0 HD2 ARG A 15 47.641 -0.068 9.833 1.00 0.00 H new ATOM 0 HD3 ARG A 15 49.231 -0.247 9.120 1.00 0.00 H new ATOM 0 HE ARG A 15 49.002 2.392 10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 15 49.735 2.711 12.558 1.00 0.00 H new ATOM 0 HH12 ARG A 15 50.412 1.359 13.472 1.00 0.00 H new ATOM 0 HH21 ARG A 15 49.715 -1.077 10.918 1.00 0.00 H new ATOM 0 HH22 ARG A 15 50.401 -0.824 12.527 1.00 0.00 H new ATOM 249 N LYS A 16 48.567 0.135 4.722 1.00 0.00 N ATOM 250 CA LYS A 16 47.715 -0.736 3.935 1.00 0.00 C ATOM 251 C LYS A 16 48.426 -1.974 3.429 1.00 0.00 C ATOM 252 O LYS A 16 47.901 -3.073 3.565 1.00 0.00 O ATOM 253 CB LYS A 16 47.052 0.031 2.765 1.00 0.00 C ATOM 254 CG LYS A 16 46.099 -0.830 1.912 1.00 0.00 C ATOM 255 CD LYS A 16 45.218 0.002 0.964 1.00 0.00 C ATOM 256 CE LYS A 16 43.990 0.619 1.647 1.00 0.00 C ATOM 257 NZ LYS A 16 42.980 -0.423 1.926 1.00 0.00 N ATOM 0 H LYS A 16 48.717 1.055 4.307 1.00 0.00 H new ATOM 0 HA LYS A 16 46.935 -1.082 4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.497 0.879 3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 16 47.832 0.437 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.685 -1.538 1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.459 -1.416 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 16 45.820 0.800 0.529 1.00 0.00 H new ATOM 0 HD3 LYS A 16 44.886 -0.631 0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.288 1.104 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 16 43.560 1.390 1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 42.093 0.026 2.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.809 -0.980 1.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 43.327 -1.049 2.680 1.00 0.00 H new ATOM 271 N VAL A 17 49.662 -1.853 2.892 1.00 0.00 N ATOM 272 CA VAL A 17 50.460 -3.000 2.471 1.00 0.00 C ATOM 273 C VAL A 17 50.822 -3.921 3.635 1.00 0.00 C ATOM 274 O VAL A 17 50.730 -5.140 3.515 1.00 0.00 O ATOM 275 CB VAL A 17 51.703 -2.557 1.692 1.00 0.00 C ATOM 276 CG1 VAL A 17 52.664 -3.732 1.401 1.00 0.00 C ATOM 277 CG2 VAL A 17 51.236 -1.930 0.360 1.00 0.00 C ATOM 0 H VAL A 17 50.122 -0.955 2.744 1.00 0.00 H new ATOM 0 HA VAL A 17 49.837 -3.587 1.797 1.00 0.00 H new ATOM 0 HB VAL A 17 52.253 -1.837 2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 17 53.529 -3.366 0.847 1.00 0.00 H new ATOM 0 HG12 VAL A 17 52.995 -4.173 2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 17 52.147 -4.487 0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 17 52.104 -1.606 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 17 50.677 -2.669 -0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 17 50.597 -1.072 0.566 1.00 0.00 H new ATOM 287 N GLN A 18 51.238 -3.364 4.802 1.00 0.00 N ATOM 288 CA GLN A 18 51.628 -4.138 5.973 1.00 0.00 C ATOM 289 C GLN A 18 50.462 -4.942 6.554 1.00 0.00 C ATOM 290 O GLN A 18 50.597 -6.117 6.886 1.00 0.00 O ATOM 291 CB GLN A 18 52.159 -3.188 7.079 1.00 0.00 C ATOM 292 CG GLN A 18 52.950 -3.855 8.227 1.00 0.00 C ATOM 293 CD GLN A 18 54.378 -4.153 7.749 1.00 0.00 C ATOM 294 OE1 GLN A 18 54.812 -5.298 7.636 1.00 0.00 O ATOM 295 NE2 GLN A 18 55.119 -3.050 7.443 1.00 0.00 N ATOM 0 H GLN A 18 51.307 -2.356 4.941 1.00 0.00 H new ATOM 0 HA GLN A 18 52.401 -4.834 5.648 1.00 0.00 H new ATOM 0 HB2 GLN A 18 52.799 -2.440 6.611 1.00 0.00 H new ATOM 0 HB3 GLN A 18 51.311 -2.656 7.511 1.00 0.00 H new ATOM 0 HG2 GLN A 18 52.974 -3.199 9.097 1.00 0.00 H new ATOM 0 HG3 GLN A 18 52.457 -4.777 8.537 1.00 0.00 H new ATOM 0 HE21 GLN A 18 54.717 -2.119 7.552 1.00 0.00 H new ATOM 0 HE22 GLN A 18 56.075 -3.156 7.105 1.00 0.00 H new ATOM 304 N ILE A 19 49.278 -4.295 6.687 1.00 0.00 N ATOM 305 CA ILE A 19 48.067 -4.890 7.235 1.00 0.00 C ATOM 306 C ILE A 19 47.331 -5.760 6.222 1.00 0.00 C ATOM 307 O ILE A 19 46.880 -6.856 6.555 1.00 0.00 O ATOM 308 CB ILE A 19 47.167 -3.811 7.850 1.00 0.00 C ATOM 309 CG1 ILE A 19 47.871 -3.085 9.034 1.00 0.00 C ATOM 310 CG2 ILE A 19 45.804 -4.377 8.309 1.00 0.00 C ATOM 311 CD1 ILE A 19 48.261 -3.977 10.222 1.00 0.00 C ATOM 0 H ILE A 19 49.152 -3.323 6.405 1.00 0.00 H new ATOM 0 HA ILE A 19 48.365 -5.567 8.035 1.00 0.00 H new ATOM 0 HB ILE A 19 46.978 -3.084 7.060 1.00 0.00 H new ATOM 0 HG12 ILE A 19 48.771 -2.600 8.656 1.00 0.00 H new ATOM 0 HG13 ILE A 19 47.212 -2.296 9.396 1.00 0.00 H new ATOM 0 HG21 ILE A 19 45.203 -3.575 8.737 1.00 0.00 H new ATOM 0 HG22 ILE A 19 45.281 -4.805 7.454 1.00 0.00 H new ATOM 0 HG23 ILE A 19 45.965 -5.150 9.060 1.00 0.00 H new ATOM 0 HD11 ILE A 19 48.744 -3.371 10.989 1.00 0.00 H new ATOM 0 HD12 ILE A 19 47.367 -4.442 10.637 1.00 0.00 H new ATOM 0 HD13 ILE A 19 48.950 -4.751 9.885 1.00 0.00 H new ATOM 323 N ASN A 20 47.182 -5.315 4.952 1.00 0.00 N ATOM 324 CA ASN A 20 46.441 -6.035 3.931 1.00 0.00 C ATOM 325 C ASN A 20 47.393 -6.430 2.796 1.00 0.00 C ATOM 326 O ASN A 20 47.439 -5.730 1.784 1.00 0.00 O ATOM 327 CB ASN A 20 45.310 -5.155 3.319 1.00 0.00 C ATOM 328 CG ASN A 20 44.278 -4.694 4.351 1.00 0.00 C ATOM 329 OD1 ASN A 20 44.052 -3.495 4.522 1.00 0.00 O ATOM 330 ND2 ASN A 20 43.609 -5.660 5.033 1.00 0.00 N ATOM 0 H ASN A 20 47.582 -4.437 4.621 1.00 0.00 H new ATOM 0 HA ASN A 20 45.998 -6.913 4.401 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.756 -4.280 2.845 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.804 -5.719 2.536 1.00 0.00 H new ATOM 0 HD21 ASN A 20 42.893 -5.402 5.712 1.00 0.00 H new ATOM 0 HD22 ASN A 20 43.822 -6.643 4.866 1.00 0.00 H new ATOM 337 N PRO A 21 48.145 -7.536 2.850 1.00 0.00 N ATOM 338 CA PRO A 21 49.189 -7.852 1.869 1.00 0.00 C ATOM 339 C PRO A 21 48.639 -8.334 0.538 1.00 0.00 C ATOM 340 O PRO A 21 49.419 -8.562 -0.383 1.00 0.00 O ATOM 341 CB PRO A 21 50.014 -8.946 2.570 1.00 0.00 C ATOM 342 CG PRO A 21 49.006 -9.649 3.480 1.00 0.00 C ATOM 343 CD PRO A 21 48.158 -8.478 3.974 1.00 0.00 C ATOM 0 HA PRO A 21 49.772 -6.971 1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 21 50.451 -9.638 1.850 1.00 0.00 H new ATOM 0 HB3 PRO A 21 50.837 -8.519 3.142 1.00 0.00 H new ATOM 0 HG2 PRO A 21 48.411 -10.385 2.939 1.00 0.00 H new ATOM 0 HG3 PRO A 21 49.494 -10.175 4.301 1.00 0.00 H new ATOM 0 HD2 PRO A 21 47.150 -8.800 4.234 1.00 0.00 H new ATOM 0 HD3 PRO A 21 48.588 -8.025 4.867 1.00 0.00 H new ATOM 351 N ARG A 22 47.310 -8.529 0.425 1.00 0.00 N ATOM 352 CA ARG A 22 46.635 -9.093 -0.727 1.00 0.00 C ATOM 353 C ARG A 22 46.299 -8.061 -1.801 1.00 0.00 C ATOM 354 O ARG A 22 45.686 -8.398 -2.811 1.00 0.00 O ATOM 355 CB ARG A 22 45.328 -9.798 -0.287 1.00 0.00 C ATOM 356 CG ARG A 22 45.559 -11.003 0.643 1.00 0.00 C ATOM 357 CD ARG A 22 44.241 -11.688 1.026 1.00 0.00 C ATOM 358 NE ARG A 22 44.553 -12.844 1.928 1.00 0.00 N ATOM 359 CZ ARG A 22 43.575 -13.659 2.424 1.00 0.00 C ATOM 360 NH1 ARG A 22 43.920 -14.699 3.236 1.00 0.00 N ATOM 361 NH2 ARG A 22 42.270 -13.432 2.106 1.00 0.00 N ATOM 0 H ARG A 22 46.663 -8.282 1.174 1.00 0.00 H new ATOM 0 HA ARG A 22 47.334 -9.805 -1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 22 44.689 -9.076 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 22 44.789 -10.132 -1.174 1.00 0.00 H new ATOM 0 HG2 ARG A 22 46.213 -11.723 0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 22 46.072 -10.672 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 22 43.579 -10.983 1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 22 43.720 -12.034 0.133 1.00 0.00 H new ATOM 0 HE ARG A 22 45.524 -13.028 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 22 44.900 -14.862 3.467 1.00 0.00 H new ATOM 0 HH12 ARG A 22 43.198 -15.314 3.612 1.00 0.00 H new ATOM 0 HH21 ARG A 22 42.022 -12.653 1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 22 41.541 -14.041 2.477 1.00 0.00 H new ATOM 375 N THR A 23 46.655 -6.769 -1.612 1.00 0.00 N ATOM 376 CA THR A 23 46.278 -5.711 -2.544 1.00 0.00 C ATOM 377 C THR A 23 47.102 -5.708 -3.826 1.00 0.00 C ATOM 378 O THR A 23 48.192 -6.267 -3.919 1.00 0.00 O ATOM 379 CB THR A 23 46.302 -4.312 -1.920 1.00 0.00 C ATOM 380 OG1 THR A 23 47.592 -3.956 -1.437 1.00 0.00 O ATOM 381 CG2 THR A 23 45.319 -4.238 -0.738 1.00 0.00 C ATOM 0 H THR A 23 47.205 -6.446 -0.816 1.00 0.00 H new ATOM 0 HA THR A 23 45.247 -5.952 -2.803 1.00 0.00 H new ATOM 0 HB THR A 23 46.017 -3.618 -2.711 1.00 0.00 H new ATOM 0 HG1 THR A 23 47.560 -3.056 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 23 45.346 -3.238 -0.304 1.00 0.00 H new ATOM 0 HG22 THR A 23 44.310 -4.453 -1.090 1.00 0.00 H new ATOM 0 HG23 THR A 23 45.603 -4.970 0.018 1.00 0.00 H new ATOM 389 N THR A 24 46.556 -5.059 -4.880 1.00 0.00 N ATOM 390 CA THR A 24 47.149 -4.973 -6.206 1.00 0.00 C ATOM 391 C THR A 24 47.239 -3.496 -6.510 1.00 0.00 C ATOM 392 O THR A 24 46.365 -2.728 -6.100 1.00 0.00 O ATOM 393 CB THR A 24 46.348 -5.694 -7.288 1.00 0.00 C ATOM 394 OG1 THR A 24 46.221 -7.072 -6.970 1.00 0.00 O ATOM 395 CG2 THR A 24 47.021 -5.633 -8.674 1.00 0.00 C ATOM 0 H THR A 24 45.663 -4.570 -4.814 1.00 0.00 H new ATOM 0 HA THR A 24 48.119 -5.470 -6.208 1.00 0.00 H new ATOM 0 HB THR A 24 45.384 -5.187 -7.325 1.00 0.00 H new ATOM 0 HG1 THR A 24 45.704 -7.523 -7.670 1.00 0.00 H new ATOM 0 HG21 THR A 24 46.405 -6.162 -9.401 1.00 0.00 H new ATOM 0 HG22 THR A 24 47.130 -4.593 -8.980 1.00 0.00 H new ATOM 0 HG23 THR A 24 48.004 -6.101 -8.622 1.00 0.00 H new ATOM 403 N ALA A 25 48.306 -3.052 -7.225 1.00 0.00 N ATOM 404 CA ALA A 25 48.687 -1.664 -7.439 1.00 0.00 C ATOM 405 C ALA A 25 47.640 -0.796 -8.135 1.00 0.00 C ATOM 406 O ALA A 25 47.662 0.428 -8.022 1.00 0.00 O ATOM 407 CB ALA A 25 50.005 -1.609 -8.236 1.00 0.00 C ATOM 0 H ALA A 25 48.946 -3.700 -7.684 1.00 0.00 H new ATOM 0 HA ALA A 25 48.798 -1.241 -6.441 1.00 0.00 H new ATOM 0 HB1 ALA A 25 50.290 -0.569 -8.396 1.00 0.00 H new ATOM 0 HB2 ALA A 25 50.790 -2.119 -7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 25 49.868 -2.100 -9.199 1.00 0.00 H new ATOM 413 N LYS A 26 46.650 -1.421 -8.806 1.00 0.00 N ATOM 414 CA LYS A 26 45.464 -0.771 -9.337 1.00 0.00 C ATOM 415 C LYS A 26 44.626 -0.078 -8.269 1.00 0.00 C ATOM 416 O LYS A 26 44.150 1.035 -8.479 1.00 0.00 O ATOM 417 CB LYS A 26 44.571 -1.795 -10.084 1.00 0.00 C ATOM 418 CG LYS A 26 45.128 -2.211 -11.457 1.00 0.00 C ATOM 419 CD LYS A 26 44.913 -1.112 -12.519 1.00 0.00 C ATOM 420 CE LYS A 26 43.762 -1.378 -13.501 1.00 0.00 C ATOM 421 NZ LYS A 26 42.482 -1.554 -12.785 1.00 0.00 N ATOM 0 H LYS A 26 46.668 -2.424 -8.992 1.00 0.00 H new ATOM 0 HA LYS A 26 45.827 -0.005 -10.022 1.00 0.00 H new ATOM 0 HB2 LYS A 26 44.455 -2.684 -9.464 1.00 0.00 H new ATOM 0 HB3 LYS A 26 43.577 -1.368 -10.218 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.193 -2.427 -11.367 1.00 0.00 H new ATOM 0 HG3 LYS A 26 44.643 -3.131 -11.783 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.726 -0.167 -12.010 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.835 -0.991 -13.087 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.679 -0.548 -14.202 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.980 -2.270 -14.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 41.711 -1.665 -13.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 42.534 -2.401 -12.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 42.299 -0.720 -12.192 1.00 0.00 H new ATOM 435 N ASP A 27 44.453 -0.699 -7.076 1.00 0.00 N ATOM 436 CA ASP A 27 43.773 -0.092 -5.944 1.00 0.00 C ATOM 437 C ASP A 27 44.537 1.131 -5.429 1.00 0.00 C ATOM 438 O ASP A 27 43.953 2.165 -5.107 1.00 0.00 O ATOM 439 CB ASP A 27 43.569 -1.170 -4.837 1.00 0.00 C ATOM 440 CG ASP A 27 42.722 -0.687 -3.660 1.00 0.00 C ATOM 441 OD1 ASP A 27 43.260 -0.687 -2.523 1.00 0.00 O ATOM 442 OD2 ASP A 27 41.532 -0.347 -3.888 1.00 0.00 O ATOM 0 H ASP A 27 44.791 -1.643 -6.888 1.00 0.00 H new ATOM 0 HA ASP A 27 42.794 0.272 -6.257 1.00 0.00 H new ATOM 0 HB2 ASP A 27 43.096 -2.047 -5.279 1.00 0.00 H new ATOM 0 HB3 ASP A 27 44.544 -1.487 -4.466 1.00 0.00 H new ATOM 447 N LEU A 28 45.879 1.020 -5.351 1.00 0.00 N ATOM 448 CA LEU A 28 46.770 2.076 -4.911 1.00 0.00 C ATOM 449 C LEU A 28 46.759 3.289 -5.830 1.00 0.00 C ATOM 450 O LEU A 28 46.612 4.413 -5.355 1.00 0.00 O ATOM 451 CB LEU A 28 48.222 1.544 -4.793 1.00 0.00 C ATOM 452 CG LEU A 28 48.552 0.674 -3.554 1.00 0.00 C ATOM 453 CD1 LEU A 28 47.601 -0.490 -3.235 1.00 0.00 C ATOM 454 CD2 LEU A 28 49.964 0.104 -3.718 1.00 0.00 C ATOM 0 H LEU A 28 46.372 0.163 -5.603 1.00 0.00 H new ATOM 0 HA LEU A 28 46.401 2.397 -3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 28 48.443 0.960 -5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 28 48.898 2.399 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 28 48.444 1.358 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 28 47.951 -1.012 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 28 46.598 -0.102 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 28 47.578 -1.182 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 28 50.211 -0.511 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 50.008 -0.505 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 28 50.680 0.922 -3.797 1.00 0.00 H new ATOM 466 N VAL A 29 46.839 3.117 -7.174 1.00 0.00 N ATOM 467 CA VAL A 29 46.776 4.255 -8.091 1.00 0.00 C ATOM 468 C VAL A 29 45.411 4.924 -8.089 1.00 0.00 C ATOM 469 O VAL A 29 45.316 6.145 -8.176 1.00 0.00 O ATOM 470 CB VAL A 29 47.215 3.949 -9.528 1.00 0.00 C ATOM 471 CG1 VAL A 29 48.683 3.484 -9.502 1.00 0.00 C ATOM 472 CG2 VAL A 29 46.319 2.911 -10.224 1.00 0.00 C ATOM 0 H VAL A 29 46.946 2.211 -7.630 1.00 0.00 H new ATOM 0 HA VAL A 29 47.513 4.951 -7.691 1.00 0.00 H new ATOM 0 HB VAL A 29 47.116 4.861 -10.116 1.00 0.00 H new ATOM 0 HG11 VAL A 29 49.012 3.262 -10.517 1.00 0.00 H new ATOM 0 HG12 VAL A 29 49.307 4.273 -9.083 1.00 0.00 H new ATOM 0 HG13 VAL A 29 48.770 2.588 -8.888 1.00 0.00 H new ATOM 0 HG21 VAL A 29 46.682 2.738 -11.237 1.00 0.00 H new ATOM 0 HG22 VAL A 29 46.344 1.976 -9.665 1.00 0.00 H new ATOM 0 HG23 VAL A 29 45.295 3.283 -10.264 1.00 0.00 H new ATOM 482 N LYS A 30 44.321 4.139 -7.927 1.00 0.00 N ATOM 483 CA LYS A 30 42.963 4.626 -7.779 1.00 0.00 C ATOM 484 C LYS A 30 42.792 5.492 -6.531 1.00 0.00 C ATOM 485 O LYS A 30 42.214 6.578 -6.600 1.00 0.00 O ATOM 486 CB LYS A 30 42.015 3.404 -7.780 1.00 0.00 C ATOM 487 CG LYS A 30 40.509 3.703 -7.708 1.00 0.00 C ATOM 488 CD LYS A 30 39.649 2.428 -7.849 1.00 0.00 C ATOM 489 CE LYS A 30 39.841 1.363 -6.760 1.00 0.00 C ATOM 490 NZ LYS A 30 39.457 1.885 -5.435 1.00 0.00 N ATOM 0 H LYS A 30 44.382 3.121 -7.897 1.00 0.00 H new ATOM 0 HA LYS A 30 42.715 5.281 -8.614 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.205 2.826 -8.684 1.00 0.00 H new ATOM 0 HB3 LYS A 30 42.277 2.768 -6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 30 40.282 4.188 -6.758 1.00 0.00 H new ATOM 0 HG3 LYS A 30 40.243 4.407 -8.497 1.00 0.00 H new ATOM 0 HD2 LYS A 30 38.599 2.721 -7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 30 39.864 1.973 -8.816 1.00 0.00 H new ATOM 0 HE2 LYS A 30 39.241 0.484 -6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 30 40.882 1.042 -6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 39.580 1.140 -4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 40.058 2.699 -5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 38.461 2.184 -5.455 1.00 0.00 H new ATOM 504 N MET A 31 43.356 5.072 -5.369 1.00 0.00 N ATOM 505 CA MET A 31 43.420 5.870 -4.148 1.00 0.00 C ATOM 506 C MET A 31 44.217 7.162 -4.307 1.00 0.00 C ATOM 507 O MET A 31 43.770 8.237 -3.900 1.00 0.00 O ATOM 508 CB MET A 31 44.033 5.032 -2.995 1.00 0.00 C ATOM 509 CG MET A 31 44.133 5.753 -1.630 1.00 0.00 C ATOM 510 SD MET A 31 44.742 4.694 -0.277 1.00 0.00 S ATOM 511 CE MET A 31 46.467 4.537 -0.828 1.00 0.00 C ATOM 0 H MET A 31 43.782 4.151 -5.268 1.00 0.00 H new ATOM 0 HA MET A 31 42.393 6.152 -3.916 1.00 0.00 H new ATOM 0 HB2 MET A 31 43.435 4.130 -2.867 1.00 0.00 H new ATOM 0 HB3 MET A 31 45.032 4.713 -3.292 1.00 0.00 H new ATOM 0 HG2 MET A 31 44.796 6.612 -1.732 1.00 0.00 H new ATOM 0 HG3 MET A 31 43.150 6.139 -1.361 1.00 0.00 H new ATOM 0 HE1 MET A 31 47.070 4.119 -0.022 1.00 0.00 H new ATOM 0 HE2 MET A 31 46.513 3.878 -1.695 1.00 0.00 H new ATOM 0 HE3 MET A 31 46.854 5.520 -1.098 1.00 0.00 H new ATOM 521 N LEU A 32 45.406 7.093 -4.949 1.00 0.00 N ATOM 522 CA LEU A 32 46.253 8.242 -5.244 1.00 0.00 C ATOM 523 C LEU A 32 45.584 9.241 -6.184 1.00 0.00 C ATOM 524 O LEU A 32 45.602 10.445 -5.931 1.00 0.00 O ATOM 525 CB LEU A 32 47.617 7.777 -5.824 1.00 0.00 C ATOM 526 CG LEU A 32 48.682 7.260 -4.810 1.00 0.00 C ATOM 527 CD1 LEU A 32 48.165 6.664 -3.485 1.00 0.00 C ATOM 528 CD2 LEU A 32 49.598 6.238 -5.503 1.00 0.00 C ATOM 0 H LEU A 32 45.800 6.212 -5.278 1.00 0.00 H new ATOM 0 HA LEU A 32 46.422 8.761 -4.301 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.424 6.983 -6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 32 48.052 8.611 -6.375 1.00 0.00 H new ATOM 0 HG LEU A 32 49.212 8.163 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.010 6.345 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 32 47.593 7.419 -2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 32 47.526 5.807 -3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.343 5.877 -4.794 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.001 5.399 -5.862 1.00 0.00 H new ATOM 0 HD23 LEU A 32 50.100 6.712 -6.346 1.00 0.00 H new ATOM 540 N GLU A 33 44.910 8.771 -7.261 1.00 0.00 N ATOM 541 CA GLU A 33 44.088 9.610 -8.123 1.00 0.00 C ATOM 542 C GLU A 33 42.893 10.229 -7.408 1.00 0.00 C ATOM 543 O GLU A 33 42.596 11.402 -7.619 1.00 0.00 O ATOM 544 CB GLU A 33 43.588 8.839 -9.375 1.00 0.00 C ATOM 545 CG GLU A 33 44.727 8.512 -10.375 1.00 0.00 C ATOM 546 CD GLU A 33 44.235 7.720 -11.585 1.00 0.00 C ATOM 547 OE1 GLU A 33 44.721 6.575 -11.778 1.00 0.00 O ATOM 548 OE2 GLU A 33 43.381 8.262 -12.334 1.00 0.00 O ATOM 0 H GLU A 33 44.931 7.792 -7.545 1.00 0.00 H new ATOM 0 HA GLU A 33 44.747 10.421 -8.433 1.00 0.00 H new ATOM 0 HB2 GLU A 33 43.112 7.911 -9.058 1.00 0.00 H new ATOM 0 HB3 GLU A 33 42.826 9.432 -9.881 1.00 0.00 H new ATOM 0 HG2 GLU A 33 45.185 9.441 -10.715 1.00 0.00 H new ATOM 0 HG3 GLU A 33 45.503 7.942 -9.863 1.00 0.00 H new ATOM 555 N GLU A 34 42.192 9.467 -6.533 1.00 0.00 N ATOM 556 CA GLU A 34 41.079 9.958 -5.734 1.00 0.00 C ATOM 557 C GLU A 34 41.458 11.071 -4.759 1.00 0.00 C ATOM 558 O GLU A 34 40.740 12.062 -4.644 1.00 0.00 O ATOM 559 CB GLU A 34 40.421 8.783 -4.959 1.00 0.00 C ATOM 560 CG GLU A 34 39.175 9.166 -4.122 1.00 0.00 C ATOM 561 CD GLU A 34 38.563 7.957 -3.416 1.00 0.00 C ATOM 562 OE1 GLU A 34 37.383 7.639 -3.715 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.269 7.349 -2.570 1.00 0.00 O ATOM 0 H GLU A 34 42.399 8.481 -6.372 1.00 0.00 H new ATOM 0 HA GLU A 34 40.372 10.396 -6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 34 40.136 8.011 -5.674 1.00 0.00 H new ATOM 0 HB3 GLU A 34 41.165 8.344 -4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 34 39.453 9.916 -3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 34 38.428 9.622 -4.772 1.00 0.00 H new ATOM 570 N THR A 35 42.600 10.948 -4.032 1.00 0.00 N ATOM 571 CA THR A 35 43.088 12.025 -3.161 1.00 0.00 C ATOM 572 C THR A 35 43.728 13.163 -3.960 1.00 0.00 C ATOM 573 O THR A 35 43.667 14.326 -3.563 1.00 0.00 O ATOM 574 CB THR A 35 44.013 11.512 -2.044 1.00 0.00 C ATOM 575 OG1 THR A 35 44.225 12.498 -1.042 1.00 0.00 O ATOM 576 CG2 THR A 35 45.387 11.066 -2.562 1.00 0.00 C ATOM 0 H THR A 35 43.189 10.115 -4.039 1.00 0.00 H new ATOM 0 HA THR A 35 42.210 12.438 -2.664 1.00 0.00 H new ATOM 0 HB THR A 35 43.494 10.650 -1.624 1.00 0.00 H new ATOM 0 HG1 THR A 35 44.816 12.137 -0.348 1.00 0.00 H new ATOM 0 HG21 THR A 35 45.994 10.715 -1.728 1.00 0.00 H new ATOM 0 HG22 THR A 35 45.259 10.259 -3.283 1.00 0.00 H new ATOM 0 HG23 THR A 35 45.885 11.907 -3.044 1.00 0.00 H new ATOM 584 N GLY A 36 44.313 12.865 -5.147 1.00 0.00 N ATOM 585 CA GLY A 36 44.787 13.874 -6.089 1.00 0.00 C ATOM 586 C GLY A 36 46.258 14.167 -6.002 1.00 0.00 C ATOM 587 O GLY A 36 46.725 15.170 -6.532 1.00 0.00 O ATOM 0 H GLY A 36 44.464 11.908 -5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 36 44.555 13.545 -7.102 1.00 0.00 H new ATOM 0 HA3 GLY A 36 44.235 14.798 -5.920 1.00 0.00 H new ATOM 591 N THR A 37 47.036 13.290 -5.335 1.00 0.00 N ATOM 592 CA THR A 37 48.478 13.449 -5.172 1.00 0.00 C ATOM 593 C THR A 37 49.169 12.276 -5.826 1.00 0.00 C ATOM 594 O THR A 37 48.844 11.118 -5.567 1.00 0.00 O ATOM 595 CB THR A 37 48.910 13.558 -3.715 1.00 0.00 C ATOM 596 OG1 THR A 37 48.313 14.697 -3.108 1.00 0.00 O ATOM 597 CG2 THR A 37 50.438 13.689 -3.556 1.00 0.00 C ATOM 0 H THR A 37 46.668 12.447 -4.894 1.00 0.00 H new ATOM 0 HA THR A 37 48.763 14.388 -5.647 1.00 0.00 H new ATOM 0 HB THR A 37 48.584 12.636 -3.233 1.00 0.00 H new ATOM 0 HG1 THR A 37 48.597 14.755 -2.172 1.00 0.00 H new ATOM 0 HG21 THR A 37 50.689 13.763 -2.498 1.00 0.00 H new ATOM 0 HG22 THR A 37 50.925 12.813 -3.984 1.00 0.00 H new ATOM 0 HG23 THR A 37 50.782 14.584 -4.074 1.00 0.00 H new ATOM 605 N LYS A 38 50.153 12.544 -6.716 1.00 0.00 N ATOM 606 CA LYS A 38 50.858 11.514 -7.450 1.00 0.00 C ATOM 607 C LYS A 38 51.993 10.891 -6.654 1.00 0.00 C ATOM 608 O LYS A 38 52.796 11.579 -6.026 1.00 0.00 O ATOM 609 CB LYS A 38 51.441 12.055 -8.783 1.00 0.00 C ATOM 610 CG LYS A 38 50.359 12.478 -9.789 1.00 0.00 C ATOM 611 CD LYS A 38 50.917 13.040 -11.111 1.00 0.00 C ATOM 612 CE LYS A 38 51.614 11.995 -11.983 1.00 0.00 C ATOM 613 NZ LYS A 38 52.035 12.612 -13.256 1.00 0.00 N ATOM 0 H LYS A 38 50.467 13.490 -6.933 1.00 0.00 H new ATOM 0 HA LYS A 38 50.109 10.748 -7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 38 52.084 12.909 -8.571 1.00 0.00 H new ATOM 0 HB3 LYS A 38 52.069 11.287 -9.236 1.00 0.00 H new ATOM 0 HG2 LYS A 38 49.727 11.618 -10.010 1.00 0.00 H new ATOM 0 HG3 LYS A 38 49.722 13.232 -9.326 1.00 0.00 H new ATOM 0 HD2 LYS A 38 50.100 13.486 -11.678 1.00 0.00 H new ATOM 0 HD3 LYS A 38 51.622 13.840 -10.885 1.00 0.00 H new ATOM 0 HE2 LYS A 38 52.480 11.590 -11.460 1.00 0.00 H new ATOM 0 HE3 LYS A 38 50.940 11.161 -12.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 52.509 11.899 -13.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 51.200 12.978 -13.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 52.693 13.394 -13.062 1.00 0.00 H new ATOM 627 N VAL A 39 52.087 9.545 -6.703 1.00 0.00 N ATOM 628 CA VAL A 39 53.224 8.779 -6.229 1.00 0.00 C ATOM 629 C VAL A 39 53.666 7.956 -7.417 1.00 0.00 C ATOM 630 O VAL A 39 52.845 7.324 -8.080 1.00 0.00 O ATOM 631 CB VAL A 39 52.906 7.868 -5.045 1.00 0.00 C ATOM 632 CG1 VAL A 39 54.133 7.026 -4.633 1.00 0.00 C ATOM 633 CG2 VAL A 39 52.426 8.725 -3.858 1.00 0.00 C ATOM 0 H VAL A 39 51.345 8.959 -7.087 1.00 0.00 H new ATOM 0 HA VAL A 39 53.995 9.454 -5.857 1.00 0.00 H new ATOM 0 HB VAL A 39 52.118 7.176 -5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 39 53.870 6.390 -3.788 1.00 0.00 H new ATOM 0 HG12 VAL A 39 54.446 6.404 -5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 39 54.950 7.689 -4.348 1.00 0.00 H new ATOM 0 HG21 VAL A 39 52.198 8.078 -3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 39 53.210 9.429 -3.577 1.00 0.00 H new ATOM 0 HG23 VAL A 39 51.530 9.276 -4.145 1.00 0.00 H new ATOM 643 N SER A 40 54.978 7.974 -7.744 1.00 0.00 N ATOM 644 CA SER A 40 55.536 7.203 -8.843 1.00 0.00 C ATOM 645 C SER A 40 55.486 5.704 -8.600 1.00 0.00 C ATOM 646 O SER A 40 55.643 5.218 -7.483 1.00 0.00 O ATOM 647 CB SER A 40 56.999 7.607 -9.145 1.00 0.00 C ATOM 648 OG SER A 40 57.039 8.974 -9.542 1.00 0.00 O ATOM 0 H SER A 40 55.670 8.531 -7.242 1.00 0.00 H new ATOM 0 HA SER A 40 54.906 7.436 -9.702 1.00 0.00 H new ATOM 0 HB2 SER A 40 57.620 7.455 -8.262 1.00 0.00 H new ATOM 0 HB3 SER A 40 57.407 6.975 -9.934 1.00 0.00 H new ATOM 0 HG SER A 40 57.965 9.232 -9.732 1.00 0.00 H new ATOM 654 N ILE A 41 55.261 4.919 -9.679 1.00 0.00 N ATOM 655 CA ILE A 41 55.013 3.484 -9.617 1.00 0.00 C ATOM 656 C ILE A 41 56.219 2.714 -9.087 1.00 0.00 C ATOM 657 O ILE A 41 56.087 1.778 -8.302 1.00 0.00 O ATOM 658 CB ILE A 41 54.532 2.933 -10.959 1.00 0.00 C ATOM 659 CG1 ILE A 41 53.225 3.628 -11.430 1.00 0.00 C ATOM 660 CG2 ILE A 41 54.288 1.406 -10.876 1.00 0.00 C ATOM 661 CD1 ILE A 41 52.051 3.549 -10.447 1.00 0.00 C ATOM 0 H ILE A 41 55.249 5.286 -10.631 1.00 0.00 H new ATOM 0 HA ILE A 41 54.205 3.335 -8.900 1.00 0.00 H new ATOM 0 HB ILE A 41 55.320 3.138 -11.683 1.00 0.00 H new ATOM 0 HG12 ILE A 41 53.442 4.678 -11.628 1.00 0.00 H new ATOM 0 HG13 ILE A 41 52.916 3.183 -12.376 1.00 0.00 H new ATOM 0 HG21 ILE A 41 53.946 1.039 -11.844 1.00 0.00 H new ATOM 0 HG22 ILE A 41 55.216 0.903 -10.604 1.00 0.00 H new ATOM 0 HG23 ILE A 41 53.529 1.199 -10.121 1.00 0.00 H new ATOM 0 HD11 ILE A 41 51.188 4.064 -10.869 1.00 0.00 H new ATOM 0 HD12 ILE A 41 51.798 2.504 -10.266 1.00 0.00 H new ATOM 0 HD13 ILE A 41 52.332 4.023 -9.506 1.00 0.00 H new ATOM 673 N SER A 42 57.450 3.104 -9.492 1.00 0.00 N ATOM 674 CA SER A 42 58.686 2.430 -9.124 1.00 0.00 C ATOM 675 C SER A 42 58.985 2.380 -7.629 1.00 0.00 C ATOM 676 O SER A 42 59.465 1.360 -7.140 1.00 0.00 O ATOM 677 CB SER A 42 59.899 3.051 -9.874 1.00 0.00 C ATOM 678 OG SER A 42 60.054 4.440 -9.576 1.00 0.00 O ATOM 0 H SER A 42 57.599 3.913 -10.095 1.00 0.00 H new ATOM 0 HA SER A 42 58.528 1.396 -9.429 1.00 0.00 H new ATOM 0 HB2 SER A 42 60.808 2.517 -9.599 1.00 0.00 H new ATOM 0 HB3 SER A 42 59.766 2.923 -10.948 1.00 0.00 H new ATOM 0 HG SER A 42 60.826 4.795 -10.064 1.00 0.00 H new ATOM 684 N THR A 43 58.664 3.440 -6.845 1.00 0.00 N ATOM 685 CA THR A 43 58.787 3.409 -5.387 1.00 0.00 C ATOM 686 C THR A 43 57.803 2.443 -4.744 1.00 0.00 C ATOM 687 O THR A 43 58.154 1.735 -3.802 1.00 0.00 O ATOM 688 CB THR A 43 58.679 4.782 -4.716 1.00 0.00 C ATOM 689 OG1 THR A 43 57.456 5.450 -5.003 1.00 0.00 O ATOM 690 CG2 THR A 43 59.829 5.693 -5.186 1.00 0.00 C ATOM 0 H THR A 43 58.317 4.326 -7.212 1.00 0.00 H new ATOM 0 HA THR A 43 59.802 3.051 -5.215 1.00 0.00 H new ATOM 0 HB THR A 43 58.727 4.595 -3.643 1.00 0.00 H new ATOM 0 HG1 THR A 43 57.106 5.137 -5.863 1.00 0.00 H new ATOM 0 HG21 THR A 43 59.743 6.666 -4.703 1.00 0.00 H new ATOM 0 HG22 THR A 43 60.784 5.240 -4.921 1.00 0.00 H new ATOM 0 HG23 THR A 43 59.775 5.818 -6.267 1.00 0.00 H new ATOM 698 N VAL A 44 56.557 2.348 -5.268 1.00 0.00 N ATOM 699 CA VAL A 44 55.548 1.374 -4.852 1.00 0.00 C ATOM 700 C VAL A 44 56.012 -0.052 -5.136 1.00 0.00 C ATOM 701 O VAL A 44 55.905 -0.935 -4.281 1.00 0.00 O ATOM 702 CB VAL A 44 54.191 1.648 -5.506 1.00 0.00 C ATOM 703 CG1 VAL A 44 53.171 0.528 -5.203 1.00 0.00 C ATOM 704 CG2 VAL A 44 53.661 3.012 -5.011 1.00 0.00 C ATOM 0 H VAL A 44 56.229 2.967 -6.009 1.00 0.00 H new ATOM 0 HA VAL A 44 55.419 1.481 -3.775 1.00 0.00 H new ATOM 0 HB VAL A 44 54.325 1.672 -6.587 1.00 0.00 H new ATOM 0 HG11 VAL A 44 52.221 0.761 -5.685 1.00 0.00 H new ATOM 0 HG12 VAL A 44 53.549 -0.421 -5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 44 53.022 0.453 -4.126 1.00 0.00 H new ATOM 0 HG21 VAL A 44 52.694 3.216 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 44 53.548 2.987 -3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 44 54.366 3.797 -5.284 1.00 0.00 H new ATOM 714 N LYS A 45 56.597 -0.294 -6.336 1.00 0.00 N ATOM 715 CA LYS A 45 57.165 -1.576 -6.726 1.00 0.00 C ATOM 716 C LYS A 45 58.312 -1.993 -5.808 1.00 0.00 C ATOM 717 O LYS A 45 58.369 -3.145 -5.379 1.00 0.00 O ATOM 718 CB LYS A 45 57.685 -1.548 -8.192 1.00 0.00 C ATOM 719 CG LYS A 45 56.590 -1.443 -9.275 1.00 0.00 C ATOM 720 CD LYS A 45 55.760 -2.724 -9.458 1.00 0.00 C ATOM 721 CE LYS A 45 54.609 -2.615 -10.460 1.00 0.00 C ATOM 722 NZ LYS A 45 55.113 -2.453 -11.836 1.00 0.00 N ATOM 0 H LYS A 45 56.680 0.419 -7.061 1.00 0.00 H new ATOM 0 HA LYS A 45 56.357 -2.303 -6.641 1.00 0.00 H new ATOM 0 HB2 LYS A 45 58.366 -0.704 -8.303 1.00 0.00 H new ATOM 0 HB3 LYS A 45 58.266 -2.452 -8.372 1.00 0.00 H new ATOM 0 HG2 LYS A 45 55.920 -0.622 -9.020 1.00 0.00 H new ATOM 0 HG3 LYS A 45 57.058 -1.188 -10.226 1.00 0.00 H new ATOM 0 HD2 LYS A 45 56.425 -3.526 -9.778 1.00 0.00 H new ATOM 0 HD3 LYS A 45 55.352 -3.015 -8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 45 53.986 -3.508 -10.401 1.00 0.00 H new ATOM 0 HE3 LYS A 45 53.976 -1.767 -10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 54.310 -2.382 -12.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 55.687 -1.588 -11.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 55.697 -3.275 -12.091 1.00 0.00 H new ATOM 736 N ARG A 46 59.222 -1.061 -5.429 1.00 0.00 N ATOM 737 CA ARG A 46 60.245 -1.320 -4.425 1.00 0.00 C ATOM 738 C ARG A 46 59.713 -1.651 -3.036 1.00 0.00 C ATOM 739 O ARG A 46 60.224 -2.567 -2.392 1.00 0.00 O ATOM 740 CB ARG A 46 61.245 -0.152 -4.257 1.00 0.00 C ATOM 741 CG ARG A 46 62.230 0.019 -5.430 1.00 0.00 C ATOM 742 CD ARG A 46 63.266 1.131 -5.193 1.00 0.00 C ATOM 743 NE ARG A 46 63.923 0.891 -3.859 1.00 0.00 N ATOM 744 CZ ARG A 46 65.246 0.608 -3.669 1.00 0.00 C ATOM 745 NH1 ARG A 46 66.115 0.574 -4.715 1.00 0.00 N ATOM 746 NH2 ARG A 46 65.681 0.349 -2.400 1.00 0.00 N ATOM 0 H ARG A 46 59.255 -0.118 -5.818 1.00 0.00 H new ATOM 0 HA ARG A 46 60.743 -2.200 -4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.685 0.774 -4.132 1.00 0.00 H new ATOM 0 HB3 ARG A 46 61.814 -0.307 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 46 62.750 -0.924 -5.600 1.00 0.00 H new ATOM 0 HG3 ARG A 46 61.669 0.241 -6.338 1.00 0.00 H new ATOM 0 HD2 ARG A 46 64.011 1.131 -5.988 1.00 0.00 H new ATOM 0 HD3 ARG A 46 62.784 2.108 -5.208 1.00 0.00 H new ATOM 0 HE ARG A 46 63.332 0.944 -3.030 1.00 0.00 H new ATOM 0 HH11 ARG A 46 65.782 0.762 -5.661 1.00 0.00 H new ATOM 0 HH12 ARG A 46 67.099 0.361 -4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 46 65.023 0.370 -1.621 1.00 0.00 H new ATOM 0 HH22 ARG A 46 66.664 0.135 -2.232 1.00 0.00 H new ATOM 760 N VAL A 47 58.666 -0.940 -2.544 1.00 0.00 N ATOM 761 CA VAL A 47 58.039 -1.223 -1.253 1.00 0.00 C ATOM 762 C VAL A 47 57.448 -2.625 -1.225 1.00 0.00 C ATOM 763 O VAL A 47 57.671 -3.375 -0.275 1.00 0.00 O ATOM 764 CB VAL A 47 56.973 -0.181 -0.883 1.00 0.00 C ATOM 765 CG1 VAL A 47 56.160 -0.603 0.363 1.00 0.00 C ATOM 766 CG2 VAL A 47 57.661 1.165 -0.581 1.00 0.00 C ATOM 0 H VAL A 47 58.242 -0.157 -3.041 1.00 0.00 H new ATOM 0 HA VAL A 47 58.827 -1.163 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 47 56.290 -0.094 -1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 47 55.418 0.162 0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 47 55.657 -1.550 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 47 56.832 -0.720 1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 47 56.908 1.908 -0.318 1.00 0.00 H new ATOM 0 HG22 VAL A 47 58.354 1.041 0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 47 58.208 1.500 -1.462 1.00 0.00 H new ATOM 776 N LEU A 48 56.731 -3.044 -2.294 1.00 0.00 N ATOM 777 CA LEU A 48 56.264 -4.415 -2.440 1.00 0.00 C ATOM 778 C LEU A 48 57.393 -5.434 -2.539 1.00 0.00 C ATOM 779 O LEU A 48 57.341 -6.484 -1.895 1.00 0.00 O ATOM 780 CB LEU A 48 55.368 -4.564 -3.691 1.00 0.00 C ATOM 781 CG LEU A 48 53.982 -3.890 -3.591 1.00 0.00 C ATOM 782 CD1 LEU A 48 53.318 -3.806 -4.975 1.00 0.00 C ATOM 783 CD2 LEU A 48 53.073 -4.676 -2.630 1.00 0.00 C ATOM 0 H LEU A 48 56.469 -2.434 -3.068 1.00 0.00 H new ATOM 0 HA LEU A 48 55.698 -4.623 -1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 48 55.896 -4.147 -4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 48 55.224 -5.626 -3.891 1.00 0.00 H new ATOM 0 HG LEU A 48 54.124 -2.880 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 48 52.343 -3.328 -4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 48 53.947 -3.220 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 48 53.193 -4.810 -5.380 1.00 0.00 H new ATOM 0 HD21 LEU A 48 52.100 -4.189 -2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.947 -5.694 -2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.527 -4.703 -1.640 1.00 0.00 H new ATOM 795 N TYR A 49 58.456 -5.148 -3.328 1.00 0.00 N ATOM 796 CA TYR A 49 59.593 -6.038 -3.509 1.00 0.00 C ATOM 797 C TYR A 49 60.328 -6.293 -2.195 1.00 0.00 C ATOM 798 O TYR A 49 60.554 -7.443 -1.819 1.00 0.00 O ATOM 799 CB TYR A 49 60.545 -5.429 -4.583 1.00 0.00 C ATOM 800 CG TYR A 49 61.736 -6.292 -4.917 1.00 0.00 C ATOM 801 CD1 TYR A 49 61.572 -7.434 -5.719 1.00 0.00 C ATOM 802 CD2 TYR A 49 63.027 -5.945 -4.482 1.00 0.00 C ATOM 803 CE1 TYR A 49 62.677 -8.216 -6.083 1.00 0.00 C ATOM 804 CE2 TYR A 49 64.134 -6.727 -4.844 1.00 0.00 C ATOM 805 CZ TYR A 49 63.959 -7.861 -5.646 1.00 0.00 C ATOM 806 OH TYR A 49 65.077 -8.643 -6.004 1.00 0.00 O ATOM 0 H TYR A 49 58.534 -4.279 -3.856 1.00 0.00 H new ATOM 0 HA TYR A 49 59.232 -7.008 -3.853 1.00 0.00 H new ATOM 0 HB2 TYR A 49 59.976 -5.247 -5.495 1.00 0.00 H new ATOM 0 HB3 TYR A 49 60.900 -4.461 -4.230 1.00 0.00 H new ATOM 0 HD1 TYR A 49 60.585 -7.712 -6.058 1.00 0.00 H new ATOM 0 HD2 TYR A 49 63.168 -5.070 -3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 49 62.540 -9.092 -6.700 1.00 0.00 H new ATOM 0 HE2 TYR A 49 65.122 -6.454 -4.504 1.00 0.00 H new ATOM 0 HH TYR A 49 65.888 -8.252 -5.616 1.00 0.00 H new ATOM 816 N ARG A 50 60.635 -5.231 -1.402 1.00 0.00 N ATOM 817 CA ARG A 50 61.361 -5.368 -0.143 1.00 0.00 C ATOM 818 C ARG A 50 60.534 -6.114 0.878 1.00 0.00 C ATOM 819 O ARG A 50 61.094 -7.007 1.572 1.00 0.00 O ATOM 820 CB ARG A 50 61.751 -3.952 0.368 1.00 0.00 C ATOM 821 CG ARG A 50 62.600 -3.921 1.670 1.00 0.00 C ATOM 822 CD ARG A 50 63.017 -2.492 2.054 1.00 0.00 C ATOM 823 NE ARG A 50 63.803 -2.522 3.323 1.00 0.00 N ATOM 824 CZ ARG A 50 64.306 -1.457 3.941 1.00 0.00 C ATOM 825 NH1 ARG A 50 64.165 -0.237 3.505 1.00 0.00 N ATOM 826 NH2 ARG A 50 64.975 -1.640 5.035 1.00 0.00 N ATOM 0 H ARG A 50 60.381 -4.270 -1.629 1.00 0.00 H new ATOM 0 HA ARG A 50 62.268 -5.951 -0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 50 62.306 -3.441 -0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 50 60.838 -3.381 0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 50 62.028 -4.363 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 50 63.491 -4.535 1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 50 63.613 -2.050 1.256 1.00 0.00 H new ATOM 0 HD3 ARG A 50 62.134 -1.865 2.177 1.00 0.00 H new ATOM 0 HE ARG A 50 63.968 -3.433 3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 50 63.645 -0.059 2.645 1.00 0.00 H new ATOM 0 HH12 ARG A 50 64.574 0.540 4.023 1.00 0.00 H new ATOM 0 HH21 ARG A 50 65.105 -2.583 5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 50 65.372 -0.841 5.530 1.00 0.00 H new ATOM 840 N HIS A 51 59.206 -5.912 1.018 1.00 0.00 N ATOM 841 CA HIS A 51 58.353 -6.719 1.884 1.00 0.00 C ATOM 842 C HIS A 51 58.277 -8.188 1.488 1.00 0.00 C ATOM 843 O HIS A 51 58.324 -9.052 2.358 1.00 0.00 O ATOM 844 CB HIS A 51 56.906 -6.173 2.006 1.00 0.00 C ATOM 845 CG HIS A 51 56.825 -4.912 2.825 1.00 0.00 C ATOM 846 ND1 HIS A 51 57.046 -3.647 2.336 1.00 0.00 N ATOM 847 CD2 HIS A 51 56.594 -4.758 4.156 1.00 0.00 C ATOM 848 CE1 HIS A 51 56.931 -2.792 3.383 1.00 0.00 C ATOM 849 NE2 HIS A 51 56.659 -3.420 4.509 1.00 0.00 N ATOM 0 H HIS A 51 58.702 -5.175 0.524 1.00 0.00 H new ATOM 0 HA HIS A 51 58.850 -6.645 2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 51 56.510 -5.979 1.009 1.00 0.00 H new ATOM 0 HB3 HIS A 51 56.272 -6.936 2.458 1.00 0.00 H new ATOM 0 HD1 HIS A 51 57.257 -3.398 1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 51 56.388 -5.566 4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 51 57.049 -1.721 3.303 1.00 0.00 H new ATOM 857 N ASN A 52 58.194 -8.537 0.183 1.00 0.00 N ATOM 858 CA ASN A 52 58.297 -9.930 -0.246 1.00 0.00 C ATOM 859 C ASN A 52 59.642 -10.588 0.066 1.00 0.00 C ATOM 860 O ASN A 52 59.669 -11.739 0.492 1.00 0.00 O ATOM 861 CB ASN A 52 57.987 -10.099 -1.759 1.00 0.00 C ATOM 862 CG ASN A 52 56.478 -10.008 -2.007 1.00 0.00 C ATOM 863 OD1 ASN A 52 55.757 -10.981 -1.774 1.00 0.00 O ATOM 864 ND2 ASN A 52 55.976 -8.842 -2.480 1.00 0.00 N ATOM 0 H ASN A 52 58.057 -7.871 -0.577 1.00 0.00 H new ATOM 0 HA ASN A 52 57.540 -10.445 0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 52 58.503 -9.328 -2.331 1.00 0.00 H new ATOM 0 HB3 ASN A 52 58.362 -11.061 -2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 52 54.975 -8.751 -2.653 1.00 0.00 H new ATOM 0 HD22 ASN A 52 56.599 -8.055 -2.663 1.00 0.00 H new