USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 452 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 41 THR OG1 : rot -108:sc= 0.657 USER MOD Set 1.2: A 44 GLN : amide:sc= -1.07 K(o=-0.41,f=-8.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.784 F(o=-1.7,f=-0.78) USER MOD Single : A 13 THR OG1 : rot 80:sc= 0.999 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.0329 F(o=-0.54,f=-0.033) USER MOD Single : A 23 ASN : amide:sc=-0.000429 X(o=-0.00043,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0871 USER MOD Single : A 36 HIS : no HD1:sc= -0.339 X(o=-0.34,f=-0.12) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0398) USER MOD Single : A 50 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.7) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 MET CE :methyl -177:sc= 0 (180deg=-0.00682) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -11.287 -2.352 2.270 1.00 0.81 N ATOM 172 CA THR A 9 -12.353 -1.422 1.936 1.00 0.80 C ATOM 173 C THR A 9 -11.975 -0.605 0.698 1.00 0.67 C ATOM 174 O THR A 9 -10.801 -0.479 0.338 1.00 0.61 O ATOM 175 CB THR A 9 -12.664 -0.539 3.152 1.00 0.88 C ATOM 176 OG1 THR A 9 -11.486 0.100 3.608 1.00 1.69 O ATOM 177 CG2 THR A 9 -13.261 -1.384 4.284 1.00 1.72 C ATOM 0 HA THR A 9 -13.261 -1.970 1.687 1.00 0.80 H new ATOM 0 HB THR A 9 -13.388 0.218 2.851 1.00 0.88 H new ATOM 0 HG1 THR A 9 -11.697 0.661 4.383 1.00 1.69 H new ATOM 0 HG21 THR A 9 -13.477 -0.745 5.140 1.00 1.72 H new ATOM 0 HG22 THR A 9 -14.183 -1.854 3.940 1.00 1.72 H new ATOM 0 HG23 THR A 9 -12.548 -2.155 4.577 1.00 1.72 H new ATOM 185 N ARG A 10 -12.995 -0.054 0.034 1.00 0.67 N ATOM 186 CA ARG A 10 -12.838 0.772 -1.157 1.00 0.63 C ATOM 187 C ARG A 10 -11.884 1.929 -0.842 1.00 0.57 C ATOM 188 O ARG A 10 -10.925 2.160 -1.570 1.00 0.60 O ATOM 189 CB ARG A 10 -14.230 1.250 -1.628 1.00 0.71 C ATOM 190 CG ARG A 10 -14.481 1.058 -3.134 1.00 1.02 C ATOM 191 CD ARG A 10 -13.883 2.156 -4.021 1.00 1.75 C ATOM 192 NE ARG A 10 -14.541 3.455 -3.786 1.00 2.43 N ATOM 193 CZ ARG A 10 -14.620 4.478 -4.656 1.00 3.66 C ATOM 194 NH1 ARG A 10 -14.065 4.381 -5.869 1.00 4.54 N ATOM 195 NH2 ARG A 10 -15.258 5.601 -4.305 1.00 4.59 N ATOM 0 H ARG A 10 -13.968 -0.174 0.317 1.00 0.67 H new ATOM 0 HA ARG A 10 -12.398 0.204 -1.976 1.00 0.63 H new ATOM 0 HB2 ARG A 10 -14.996 0.710 -1.071 1.00 0.71 H new ATOM 0 HB3 ARG A 10 -14.342 2.306 -1.383 1.00 0.71 H new ATOM 0 HG2 ARG A 10 -14.068 0.096 -3.439 1.00 1.02 H new ATOM 0 HG3 ARG A 10 -15.556 1.013 -3.308 1.00 1.02 H new ATOM 0 HD2 ARG A 10 -12.815 2.246 -3.821 1.00 1.75 H new ATOM 0 HD3 ARG A 10 -13.989 1.877 -5.069 1.00 1.75 H new ATOM 0 HE ARG A 10 -14.979 3.591 -2.875 1.00 2.43 H new ATOM 0 HH11 ARG A 10 -13.578 3.527 -6.140 1.00 4.54 H new ATOM 0 HH12 ARG A 10 -14.129 5.161 -6.523 1.00 4.54 H new ATOM 0 HH21 ARG A 10 -15.682 5.679 -3.381 1.00 4.59 H new ATOM 0 HH22 ARG A 10 -15.320 6.379 -4.962 1.00 4.59 H new ATOM 209 N TYR A 11 -12.145 2.618 0.274 1.00 0.59 N ATOM 210 CA TYR A 11 -11.341 3.720 0.791 1.00 0.70 C ATOM 211 C TYR A 11 -9.882 3.285 0.927 1.00 0.61 C ATOM 212 O TYR A 11 -9.021 3.792 0.214 1.00 0.57 O ATOM 213 CB TYR A 11 -11.954 4.157 2.130 1.00 0.87 C ATOM 214 CG TYR A 11 -11.230 5.277 2.849 1.00 1.08 C ATOM 215 CD1 TYR A 11 -11.344 6.595 2.366 1.00 1.52 C ATOM 216 CD2 TYR A 11 -10.535 5.030 4.048 1.00 2.27 C ATOM 217 CE1 TYR A 11 -10.735 7.655 3.057 1.00 1.63 C ATOM 218 CE2 TYR A 11 -9.928 6.094 4.739 1.00 2.46 C ATOM 219 CZ TYR A 11 -9.973 7.392 4.206 1.00 1.55 C ATOM 220 OH TYR A 11 -9.362 8.416 4.867 1.00 1.82 O ATOM 0 H TYR A 11 -12.954 2.412 0.861 1.00 0.59 H new ATOM 0 HA TYR A 11 -11.346 4.570 0.109 1.00 0.70 H new ATOM 0 HB2 TYR A 11 -12.983 4.469 1.953 1.00 0.87 H new ATOM 0 HB3 TYR A 11 -11.993 3.291 2.791 1.00 0.87 H new ATOM 0 HD1 TYR A 11 -11.901 6.791 1.462 1.00 1.52 H new ATOM 0 HD2 TYR A 11 -10.468 4.025 4.437 1.00 2.27 H new ATOM 0 HE1 TYR A 11 -10.853 8.669 2.705 1.00 1.63 H new ATOM 0 HE2 TYR A 11 -9.428 5.913 5.679 1.00 2.46 H new ATOM 0 HH TYR A 11 -8.876 8.062 5.641 1.00 1.82 H new ATOM 230 N GLN A 12 -9.620 2.271 1.757 1.00 0.60 N ATOM 231 CA GLN A 12 -8.290 1.712 1.930 1.00 0.55 C ATOM 232 C GLN A 12 -7.600 1.506 0.580 1.00 0.42 C ATOM 233 O GLN A 12 -6.456 1.919 0.387 1.00 0.42 O ATOM 234 CB GLN A 12 -8.424 0.403 2.712 1.00 0.63 C ATOM 235 CG GLN A 12 -7.125 -0.405 2.713 1.00 0.81 C ATOM 236 CD GLN A 12 -7.220 -1.708 3.506 1.00 1.40 C ATOM 237 OE1 GLN A 12 -8.245 -1.881 4.337 1.00 2.72 O flip ATOM 238 NE2 GLN A 12 -6.367 -2.577 3.362 1.00 1.50 N flip ATOM 0 H GLN A 12 -10.333 1.817 2.328 1.00 0.60 H new ATOM 0 HA GLN A 12 -7.660 2.403 2.490 1.00 0.55 H new ATOM 0 HB2 GLN A 12 -8.713 0.624 3.739 1.00 0.63 H new ATOM 0 HB3 GLN A 12 -9.223 -0.198 2.278 1.00 0.63 H new ATOM 0 HG2 GLN A 12 -6.848 -0.634 1.684 1.00 0.81 H new ATOM 0 HG3 GLN A 12 -6.325 0.208 3.130 1.00 0.81 H new ATOM 0 HE21 GLN A 12 -5.589 -2.426 2.720 1.00 1.50 H new ATOM 0 HE22 GLN A 12 -6.436 -3.451 3.884 1.00 1.50 H new ATOM 247 N THR A 13 -8.299 0.857 -0.352 1.00 0.44 N ATOM 248 CA THR A 13 -7.755 0.608 -1.676 1.00 0.49 C ATOM 249 C THR A 13 -7.474 1.927 -2.406 1.00 0.51 C ATOM 250 O THR A 13 -6.436 2.039 -3.049 1.00 0.51 O ATOM 251 CB THR A 13 -8.683 -0.327 -2.467 1.00 0.65 C ATOM 252 OG1 THR A 13 -9.082 -1.413 -1.650 1.00 1.05 O ATOM 253 CG2 THR A 13 -7.976 -0.894 -3.705 1.00 0.66 C ATOM 0 H THR A 13 -9.242 0.497 -0.209 1.00 0.44 H new ATOM 0 HA THR A 13 -6.796 0.098 -1.580 1.00 0.49 H new ATOM 0 HB THR A 13 -9.548 0.256 -2.782 1.00 0.65 H new ATOM 0 HG1 THR A 13 -9.803 -1.125 -1.052 1.00 1.05 H new ATOM 0 HG21 THR A 13 -8.658 -1.552 -4.244 1.00 0.66 H new ATOM 0 HG22 THR A 13 -7.671 -0.075 -4.357 1.00 0.66 H new ATOM 0 HG23 THR A 13 -7.097 -1.458 -3.395 1.00 0.66 H new ATOM 261 N LEU A 14 -8.352 2.932 -2.301 1.00 0.62 N ATOM 262 CA LEU A 14 -8.088 4.273 -2.809 1.00 0.79 C ATOM 263 C LEU A 14 -6.788 4.828 -2.242 1.00 0.76 C ATOM 264 O LEU A 14 -5.919 5.215 -3.017 1.00 0.80 O ATOM 265 CB LEU A 14 -9.246 5.247 -2.512 1.00 0.96 C ATOM 266 CG LEU A 14 -10.122 5.489 -3.742 1.00 1.15 C ATOM 267 CD1 LEU A 14 -11.199 4.412 -3.810 1.00 1.10 C ATOM 268 CD2 LEU A 14 -10.754 6.881 -3.667 1.00 1.35 C ATOM 0 H LEU A 14 -9.266 2.832 -1.859 1.00 0.62 H new ATOM 0 HA LEU A 14 -7.995 4.183 -3.891 1.00 0.79 H new ATOM 0 HB2 LEU A 14 -9.858 4.846 -1.704 1.00 0.96 H new ATOM 0 HB3 LEU A 14 -8.840 6.197 -2.163 1.00 0.96 H new ATOM 0 HG LEU A 14 -9.512 5.439 -4.644 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.827 4.580 -4.685 1.00 1.10 H new ATOM 0 HD12 LEU A 14 -10.729 3.431 -3.883 1.00 1.10 H new ATOM 0 HD13 LEU A 14 -11.813 4.454 -2.910 1.00 1.10 H new ATOM 0 HD21 LEU A 14 -11.376 7.046 -4.547 1.00 1.35 H new ATOM 0 HD22 LEU A 14 -11.368 6.954 -2.769 1.00 1.35 H new ATOM 0 HD23 LEU A 14 -9.968 7.636 -3.632 1.00 1.35 H new ATOM 280 N GLU A 15 -6.634 4.889 -0.916 1.00 0.75 N ATOM 281 CA GLU A 15 -5.398 5.406 -0.348 1.00 0.77 C ATOM 282 C GLU A 15 -4.201 4.587 -0.842 1.00 0.64 C ATOM 283 O GLU A 15 -3.145 5.151 -1.120 1.00 0.77 O ATOM 284 CB GLU A 15 -5.453 5.474 1.182 1.00 0.87 C ATOM 285 CG GLU A 15 -6.300 6.656 1.676 1.00 1.15 C ATOM 286 CD GLU A 15 -7.788 6.385 1.556 1.00 1.70 C ATOM 287 OE1 GLU A 15 -8.230 5.459 2.262 1.00 3.15 O ATOM 288 OE2 GLU A 15 -8.441 7.109 0.773 1.00 2.42 O ATOM 0 H GLU A 15 -7.334 4.594 -0.235 1.00 0.75 H new ATOM 0 HA GLU A 15 -5.272 6.432 -0.695 1.00 0.77 H new ATOM 0 HB2 GLU A 15 -5.867 4.544 1.571 1.00 0.87 H new ATOM 0 HB3 GLU A 15 -4.441 5.563 1.577 1.00 0.87 H new ATOM 0 HG2 GLU A 15 -6.054 6.867 2.717 1.00 1.15 H new ATOM 0 HG3 GLU A 15 -6.047 7.547 1.101 1.00 1.15 H new ATOM 295 N LEU A 16 -4.342 3.265 -0.964 1.00 0.46 N ATOM 296 CA LEU A 16 -3.182 2.444 -1.258 1.00 0.44 C ATOM 297 C LEU A 16 -2.796 2.659 -2.716 1.00 0.41 C ATOM 298 O LEU A 16 -1.616 2.826 -3.031 1.00 0.42 O ATOM 299 CB LEU A 16 -3.478 0.979 -0.936 1.00 0.43 C ATOM 300 CG LEU A 16 -3.158 0.538 0.506 1.00 0.57 C ATOM 301 CD1 LEU A 16 -3.519 -0.941 0.637 1.00 0.62 C ATOM 302 CD2 LEU A 16 -1.737 0.763 1.012 1.00 0.64 C ATOM 0 H LEU A 16 -5.222 2.759 -0.866 1.00 0.46 H new ATOM 0 HA LEU A 16 -2.335 2.732 -0.635 1.00 0.44 H new ATOM 0 HB2 LEU A 16 -4.534 0.789 -1.130 1.00 0.43 H new ATOM 0 HB3 LEU A 16 -2.910 0.352 -1.623 1.00 0.43 H new ATOM 0 HG LEU A 16 -3.756 1.192 1.140 1.00 0.57 H new ATOM 0 HD11 LEU A 16 -3.302 -1.280 1.650 1.00 0.62 H new ATOM 0 HD12 LEU A 16 -4.580 -1.076 0.428 1.00 0.62 H new ATOM 0 HD13 LEU A 16 -2.932 -1.523 -0.074 1.00 0.62 H new ATOM 0 HD21 LEU A 16 -1.656 0.406 2.039 1.00 0.64 H new ATOM 0 HD22 LEU A 16 -1.035 0.217 0.382 1.00 0.64 H new ATOM 0 HD23 LEU A 16 -1.503 1.827 0.978 1.00 0.64 H new ATOM 314 N GLU A 17 -3.793 2.702 -3.604 1.00 0.42 N ATOM 315 CA GLU A 17 -3.558 3.006 -4.998 1.00 0.44 C ATOM 316 C GLU A 17 -3.080 4.445 -5.178 1.00 0.53 C ATOM 317 O GLU A 17 -2.263 4.694 -6.055 1.00 0.61 O ATOM 318 CB GLU A 17 -4.741 2.631 -5.905 1.00 0.44 C ATOM 319 CG GLU A 17 -4.218 1.702 -7.014 1.00 0.74 C ATOM 320 CD GLU A 17 -5.105 1.608 -8.237 1.00 1.40 C ATOM 321 OE1 GLU A 17 -5.627 2.655 -8.669 1.00 2.12 O ATOM 322 OE2 GLU A 17 -5.190 0.472 -8.752 1.00 2.54 O ATOM 0 H GLU A 17 -4.771 2.528 -3.370 1.00 0.42 H new ATOM 0 HA GLU A 17 -2.744 2.364 -5.335 1.00 0.44 H new ATOM 0 HB2 GLU A 17 -5.520 2.133 -5.328 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -5.187 3.526 -6.338 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -3.232 2.049 -7.324 1.00 0.74 H new ATOM 0 HG3 GLU A 17 -4.088 0.702 -6.599 1.00 0.74 H new ATOM 329 N LYS A 18 -3.529 5.385 -4.344 1.00 0.70 N ATOM 330 CA LYS A 18 -3.006 6.745 -4.322 1.00 0.85 C ATOM 331 C LYS A 18 -1.513 6.717 -4.001 1.00 0.68 C ATOM 332 O LYS A 18 -0.712 7.235 -4.775 1.00 0.66 O ATOM 333 CB LYS A 18 -3.807 7.613 -3.342 1.00 1.14 C ATOM 334 CG LYS A 18 -3.195 9.006 -3.126 1.00 1.45 C ATOM 335 CD LYS A 18 -4.188 9.919 -2.384 1.00 2.46 C ATOM 336 CE LYS A 18 -3.871 9.963 -0.880 1.00 4.00 C ATOM 337 NZ LYS A 18 -4.881 10.736 -0.125 1.00 4.96 N ATOM 0 H LYS A 18 -4.270 5.219 -3.663 1.00 0.70 H new ATOM 0 HA LYS A 18 -3.120 7.201 -5.306 1.00 0.85 H new ATOM 0 HB2 LYS A 18 -4.825 7.725 -3.715 1.00 1.14 H new ATOM 0 HB3 LYS A 18 -3.873 7.100 -2.383 1.00 1.14 H new ATOM 0 HG2 LYS A 18 -2.272 8.920 -2.553 1.00 1.45 H new ATOM 0 HG3 LYS A 18 -2.933 9.448 -4.087 1.00 1.45 H new ATOM 0 HD2 LYS A 18 -4.143 10.926 -2.799 1.00 2.46 H new ATOM 0 HD3 LYS A 18 -5.205 9.557 -2.535 1.00 2.46 H new ATOM 0 HE2 LYS A 18 -3.825 8.947 -0.489 1.00 4.00 H new ATOM 0 HE3 LYS A 18 -2.887 10.407 -0.729 1.00 4.00 H new ATOM 0 HZ1 LYS A 18 -4.631 10.741 0.884 1.00 4.96 H new ATOM 0 HZ2 LYS A 18 -4.907 11.713 -0.480 1.00 4.96 H new ATOM 0 HZ3 LYS A 18 -5.816 10.298 -0.247 1.00 4.96 H new ATOM 351 N GLU A 19 -1.122 6.103 -2.884 1.00 0.63 N ATOM 352 CA GLU A 19 0.285 6.062 -2.516 1.00 0.52 C ATOM 353 C GLU A 19 1.102 5.300 -3.574 1.00 0.43 C ATOM 354 O GLU A 19 2.210 5.706 -3.907 1.00 0.54 O ATOM 355 CB GLU A 19 0.485 5.565 -1.075 1.00 0.66 C ATOM 356 CG GLU A 19 1.010 6.682 -0.147 1.00 1.62 C ATOM 357 CD GLU A 19 0.005 7.787 0.194 1.00 2.50 C ATOM 358 OE1 GLU A 19 -0.639 8.316 -0.739 1.00 3.61 O ATOM 359 OE2 GLU A 19 -0.066 8.124 1.397 1.00 3.34 O ATOM 0 H GLU A 19 -1.751 5.636 -2.231 1.00 0.63 H new ATOM 0 HA GLU A 19 0.679 7.078 -2.512 1.00 0.52 H new ATOM 0 HB2 GLU A 19 -0.461 5.186 -0.687 1.00 0.66 H new ATOM 0 HB3 GLU A 19 1.187 4.732 -1.073 1.00 0.66 H new ATOM 0 HG2 GLU A 19 1.351 6.227 0.783 1.00 1.62 H new ATOM 0 HG3 GLU A 19 1.881 7.140 -0.616 1.00 1.62 H new ATOM 366 N PHE A 20 0.549 4.234 -4.157 1.00 0.37 N ATOM 367 CA PHE A 20 1.165 3.507 -5.266 1.00 0.49 C ATOM 368 C PHE A 20 1.322 4.378 -6.526 1.00 0.61 C ATOM 369 O PHE A 20 2.353 4.358 -7.201 1.00 0.76 O ATOM 370 CB PHE A 20 0.312 2.280 -5.573 1.00 0.58 C ATOM 371 CG PHE A 20 0.741 1.491 -6.791 1.00 0.96 C ATOM 372 CD1 PHE A 20 1.989 0.845 -6.804 1.00 1.24 C ATOM 373 CD2 PHE A 20 -0.126 1.372 -7.893 1.00 2.33 C ATOM 374 CE1 PHE A 20 2.327 0.012 -7.882 1.00 1.36 C ATOM 375 CE2 PHE A 20 0.200 0.512 -8.953 1.00 2.70 C ATOM 376 CZ PHE A 20 1.420 -0.178 -8.935 1.00 1.75 C ATOM 0 H PHE A 20 -0.350 3.848 -3.868 1.00 0.37 H new ATOM 0 HA PHE A 20 2.171 3.211 -4.967 1.00 0.49 H new ATOM 0 HB2 PHE A 20 0.328 1.619 -4.706 1.00 0.58 H new ATOM 0 HB3 PHE A 20 -0.721 2.600 -5.711 1.00 0.58 H new ATOM 0 HD1 PHE A 20 2.684 0.989 -5.990 1.00 1.24 H new ATOM 0 HD2 PHE A 20 -1.042 1.943 -7.923 1.00 2.33 H new ATOM 0 HE1 PHE A 20 3.287 -0.483 -7.901 1.00 1.36 H new ATOM 0 HE2 PHE A 20 -0.485 0.383 -9.778 1.00 2.70 H new ATOM 0 HZ PHE A 20 1.663 -0.860 -9.737 1.00 1.75 H new ATOM 386 N HIS A 21 0.277 5.135 -6.863 1.00 0.66 N ATOM 387 CA HIS A 21 0.270 6.129 -7.928 1.00 0.89 C ATOM 388 C HIS A 21 1.299 7.212 -7.612 1.00 0.82 C ATOM 389 O HIS A 21 1.927 7.742 -8.526 1.00 0.92 O ATOM 390 CB HIS A 21 -1.150 6.696 -8.092 1.00 1.12 C ATOM 391 CG HIS A 21 -1.258 7.930 -8.954 1.00 1.95 C ATOM 392 ND1 HIS A 21 -0.939 9.207 -8.571 1.00 2.61 N flip ATOM 393 CD2 HIS A 21 -1.831 8.004 -10.204 1.00 3.44 C flip ATOM 394 CE1 HIS A 21 -1.297 10.068 -9.611 1.00 3.64 C flip ATOM 395 NE2 HIS A 21 -1.830 9.298 -10.571 1.00 4.29 N flip ATOM 0 H HIS A 21 -0.620 5.067 -6.381 1.00 0.66 H new ATOM 0 HA HIS A 21 0.550 5.676 -8.879 1.00 0.89 H new ATOM 0 HB2 HIS A 21 -1.786 5.920 -8.517 1.00 1.12 H new ATOM 0 HB3 HIS A 21 -1.547 6.928 -7.104 1.00 1.12 H new ATOM 0 HD2 HIS A 21 -2.211 7.175 -10.783 1.00 3.44 H new ATOM 0 HE1 HIS A 21 -1.170 11.140 -9.637 1.00 3.64 H new ATOM 0 HE2 HIS A 21 -2.187 9.647 -11.461 1.00 4.29 H new ATOM 403 N PHE A 22 1.532 7.473 -6.322 1.00 0.66 N ATOM 404 CA PHE A 22 2.480 8.480 -5.889 1.00 0.64 C ATOM 405 C PHE A 22 3.889 7.916 -5.964 1.00 0.59 C ATOM 406 O PHE A 22 4.825 8.643 -6.293 1.00 0.75 O ATOM 407 CB PHE A 22 2.151 8.953 -4.471 1.00 0.70 C ATOM 408 CG PHE A 22 3.315 9.625 -3.778 1.00 0.72 C ATOM 409 CD1 PHE A 22 3.878 10.764 -4.386 1.00 1.57 C ATOM 410 CD2 PHE A 22 3.770 9.206 -2.520 1.00 1.82 C ATOM 411 CE1 PHE A 22 4.974 11.410 -3.799 1.00 1.66 C ATOM 412 CE2 PHE A 22 4.844 9.877 -1.911 1.00 1.92 C ATOM 413 CZ PHE A 22 5.465 10.962 -2.561 1.00 1.09 C ATOM 0 H PHE A 22 1.064 6.988 -5.556 1.00 0.66 H new ATOM 0 HA PHE A 22 2.414 9.345 -6.549 1.00 0.64 H new ATOM 0 HB2 PHE A 22 1.312 9.648 -4.513 1.00 0.70 H new ATOM 0 HB3 PHE A 22 1.828 8.098 -3.877 1.00 0.70 H new ATOM 0 HD1 PHE A 22 3.463 11.141 -5.309 1.00 1.57 H new ATOM 0 HD2 PHE A 22 3.298 8.372 -2.022 1.00 1.82 H new ATOM 0 HE1 PHE A 22 5.439 12.248 -4.296 1.00 1.66 H new ATOM 0 HE2 PHE A 22 5.195 9.560 -0.940 1.00 1.92 H new ATOM 0 HZ PHE A 22 6.317 11.448 -2.109 1.00 1.09 H new ATOM 423 N ASN A 23 4.056 6.629 -5.699 1.00 0.80 N ATOM 424 CA ASN A 23 5.367 6.037 -5.652 1.00 1.09 C ATOM 425 C ASN A 23 5.231 4.534 -5.825 1.00 1.12 C ATOM 426 O ASN A 23 4.410 3.903 -5.168 1.00 1.10 O ATOM 427 CB ASN A 23 5.998 6.374 -4.294 1.00 1.19 C ATOM 428 CG ASN A 23 7.207 7.288 -4.429 1.00 2.31 C ATOM 429 OD1 ASN A 23 8.327 6.812 -4.589 1.00 3.54 O ATOM 430 ND2 ASN A 23 7.000 8.599 -4.372 1.00 2.76 N ATOM 0 H ASN A 23 3.291 5.980 -5.514 1.00 0.80 H new ATOM 0 HA ASN A 23 6.003 6.424 -6.448 1.00 1.09 H new ATOM 0 HB2 ASN A 23 5.253 6.853 -3.659 1.00 1.19 H new ATOM 0 HB3 ASN A 23 6.297 5.452 -3.796 1.00 1.19 H new ATOM 0 HD21 ASN A 23 7.785 9.244 -4.462 1.00 2.76 H new ATOM 0 HD22 ASN A 23 6.056 8.961 -4.238 1.00 2.76 H new ATOM 437 N ARG A 24 6.137 3.936 -6.600 1.00 1.21 N ATOM 438 CA ARG A 24 6.248 2.488 -6.653 1.00 1.26 C ATOM 439 C ARG A 24 7.041 1.914 -5.463 1.00 1.26 C ATOM 440 O ARG A 24 7.201 0.696 -5.433 1.00 1.38 O ATOM 441 CB ARG A 24 6.785 2.026 -8.027 1.00 1.39 C ATOM 442 CG ARG A 24 5.657 1.627 -9.000 1.00 1.82 C ATOM 443 CD ARG A 24 4.909 2.825 -9.606 1.00 2.10 C ATOM 444 NE ARG A 24 3.513 2.512 -9.944 1.00 3.43 N ATOM 445 CZ ARG A 24 2.653 3.420 -10.433 1.00 5.15 C ATOM 446 NH1 ARG A 24 3.088 4.642 -10.765 1.00 5.95 N ATOM 447 NH2 ARG A 24 1.369 3.096 -10.606 1.00 6.67 N ATOM 0 H ARG A 24 6.799 4.434 -7.195 1.00 1.21 H new ATOM 0 HA ARG A 24 5.245 2.073 -6.551 1.00 1.26 H new ATOM 0 HB2 ARG A 24 7.376 2.828 -8.470 1.00 1.39 H new ATOM 0 HB3 ARG A 24 7.454 1.178 -7.885 1.00 1.39 H new ATOM 0 HG2 ARG A 24 6.080 1.029 -9.807 1.00 1.82 H new ATOM 0 HG3 ARG A 24 4.943 0.993 -8.474 1.00 1.82 H new ATOM 0 HD2 ARG A 24 4.930 3.655 -8.900 1.00 2.10 H new ATOM 0 HD3 ARG A 24 5.430 3.157 -10.504 1.00 2.10 H new ATOM 0 HE ARG A 24 3.181 1.558 -9.800 1.00 3.43 H new ATOM 0 HH11 ARG A 24 4.072 4.883 -10.646 1.00 5.95 H new ATOM 0 HH12 ARG A 24 2.435 5.332 -11.137 1.00 5.95 H new ATOM 0 HH21 ARG A 24 1.043 2.160 -10.367 1.00 6.67 H new ATOM 0 HH22 ARG A 24 0.715 3.785 -10.977 1.00 6.67 H new ATOM 461 N TYR A 25 7.454 2.706 -4.452 1.00 1.21 N ATOM 462 CA TYR A 25 8.044 2.167 -3.218 1.00 1.18 C ATOM 463 C TYR A 25 7.643 3.021 -2.013 1.00 1.08 C ATOM 464 O TYR A 25 7.404 4.214 -2.165 1.00 1.10 O ATOM 465 CB TYR A 25 9.578 2.102 -3.333 1.00 1.32 C ATOM 466 CG TYR A 25 10.109 0.790 -3.882 1.00 1.50 C ATOM 467 CD1 TYR A 25 10.075 0.560 -5.272 1.00 2.46 C ATOM 468 CD2 TYR A 25 10.616 -0.203 -3.027 1.00 1.98 C ATOM 469 CE1 TYR A 25 10.369 -0.715 -5.785 1.00 2.63 C ATOM 470 CE2 TYR A 25 10.979 -1.457 -3.551 1.00 2.28 C ATOM 471 CZ TYR A 25 10.812 -1.726 -4.919 1.00 2.09 C ATOM 472 OH TYR A 25 11.067 -2.975 -5.403 1.00 2.45 O ATOM 0 H TYR A 25 7.388 3.724 -4.470 1.00 1.21 H new ATOM 0 HA TYR A 25 7.663 1.156 -3.073 1.00 1.18 H new ATOM 0 HB2 TYR A 25 9.917 2.915 -3.975 1.00 1.32 H new ATOM 0 HB3 TYR A 25 10.012 2.272 -2.348 1.00 1.32 H new ATOM 0 HD1 TYR A 25 9.822 1.366 -5.945 1.00 2.46 H new ATOM 0 HD2 TYR A 25 10.727 -0.004 -1.971 1.00 1.98 H new ATOM 0 HE1 TYR A 25 10.255 -0.915 -6.840 1.00 2.63 H new ATOM 0 HE2 TYR A 25 11.387 -2.215 -2.899 1.00 2.28 H new ATOM 0 HH TYR A 25 11.366 -3.554 -4.672 1.00 2.45 H new ATOM 482 N LEU A 26 7.600 2.423 -0.815 1.00 1.01 N ATOM 483 CA LEU A 26 7.434 3.139 0.444 1.00 0.92 C ATOM 484 C LEU A 26 8.508 2.671 1.426 1.00 0.93 C ATOM 485 O LEU A 26 8.854 1.490 1.452 1.00 1.04 O ATOM 486 CB LEU A 26 6.043 2.886 1.049 1.00 0.91 C ATOM 487 CG LEU A 26 4.877 3.555 0.303 1.00 0.99 C ATOM 488 CD1 LEU A 26 3.572 3.210 1.033 1.00 1.15 C ATOM 489 CD2 LEU A 26 5.035 5.079 0.225 1.00 1.02 C ATOM 0 H LEU A 26 7.681 1.413 -0.698 1.00 1.01 H new ATOM 0 HA LEU A 26 7.532 4.208 0.253 1.00 0.92 H new ATOM 0 HB2 LEU A 26 5.866 1.811 1.078 1.00 0.91 H new ATOM 0 HB3 LEU A 26 6.043 3.237 2.081 1.00 0.91 H new ATOM 0 HG LEU A 26 4.865 3.180 -0.720 1.00 0.99 H new ATOM 0 HD11 LEU A 26 2.732 3.677 0.518 1.00 1.15 H new ATOM 0 HD12 LEU A 26 3.436 2.129 1.043 1.00 1.15 H new ATOM 0 HD13 LEU A 26 3.619 3.579 2.057 1.00 1.15 H new ATOM 0 HD21 LEU A 26 4.187 5.506 -0.311 1.00 1.02 H new ATOM 0 HD22 LEU A 26 5.073 5.493 1.233 1.00 1.02 H new ATOM 0 HD23 LEU A 26 5.957 5.323 -0.302 1.00 1.02 H new ATOM 501 N THR A 27 9.009 3.596 2.247 1.00 1.01 N ATOM 502 CA THR A 27 9.980 3.347 3.298 1.00 1.07 C ATOM 503 C THR A 27 9.269 2.822 4.551 1.00 1.00 C ATOM 504 O THR A 27 8.056 2.964 4.691 1.00 0.86 O ATOM 505 CB THR A 27 10.689 4.680 3.574 1.00 1.15 C ATOM 506 OG1 THR A 27 9.705 5.689 3.688 1.00 1.14 O ATOM 507 CG2 THR A 27 11.643 5.038 2.427 1.00 1.32 C ATOM 0 H THR A 27 8.734 4.577 2.190 1.00 1.01 H new ATOM 0 HA THR A 27 10.707 2.591 3.002 1.00 1.07 H new ATOM 0 HB THR A 27 11.270 4.595 4.492 1.00 1.15 H new ATOM 0 HG1 THR A 27 10.138 6.550 3.866 1.00 1.14 H new ATOM 0 HG21 THR A 27 12.134 5.986 2.645 1.00 1.32 H new ATOM 0 HG22 THR A 27 12.395 4.256 2.322 1.00 1.32 H new ATOM 0 HG23 THR A 27 11.079 5.126 1.499 1.00 1.32 H new ATOM 515 N ARG A 28 10.026 2.208 5.469 1.00 1.12 N ATOM 516 CA ARG A 28 9.489 1.621 6.693 1.00 1.13 C ATOM 517 C ARG A 28 8.645 2.644 7.457 1.00 0.97 C ATOM 518 O ARG A 28 7.476 2.410 7.748 1.00 0.85 O ATOM 519 CB ARG A 28 10.651 1.099 7.556 1.00 1.33 C ATOM 520 CG ARG A 28 10.189 0.236 8.744 1.00 1.55 C ATOM 521 CD ARG A 28 10.758 0.726 10.084 1.00 1.37 C ATOM 522 NE ARG A 28 10.089 1.951 10.557 1.00 2.50 N ATOM 523 CZ ARG A 28 10.436 2.638 11.659 1.00 3.08 C ATOM 524 NH1 ARG A 28 11.541 2.303 12.336 1.00 3.04 N ATOM 525 NH2 ARG A 28 9.676 3.653 12.086 1.00 4.87 N ATOM 0 H ARG A 28 11.037 2.106 5.378 1.00 1.12 H new ATOM 0 HA ARG A 28 8.836 0.786 6.440 1.00 1.13 H new ATOM 0 HB2 ARG A 28 11.324 0.513 6.930 1.00 1.33 H new ATOM 0 HB3 ARG A 28 11.224 1.947 7.933 1.00 1.33 H new ATOM 0 HG2 ARG A 28 9.100 0.242 8.791 1.00 1.55 H new ATOM 0 HG3 ARG A 28 10.495 -0.797 8.579 1.00 1.55 H new ATOM 0 HD2 ARG A 28 10.648 -0.059 10.833 1.00 1.37 H new ATOM 0 HD3 ARG A 28 11.826 0.916 9.976 1.00 1.37 H new ATOM 0 HE ARG A 28 9.305 2.303 10.008 1.00 2.50 H new ATOM 0 HH11 ARG A 28 12.120 1.526 12.016 1.00 3.04 H new ATOM 0 HH12 ARG A 28 11.804 2.824 13.172 1.00 3.04 H new ATOM 0 HH21 ARG A 28 8.831 3.907 11.575 1.00 4.87 H new ATOM 0 HH22 ARG A 28 9.942 4.172 12.923 1.00 4.87 H new ATOM 539 N ARG A 29 9.255 3.783 7.802 1.00 1.00 N ATOM 540 CA ARG A 29 8.605 4.825 8.585 1.00 0.95 C ATOM 541 C ARG A 29 7.293 5.256 7.926 1.00 0.77 C ATOM 542 O ARG A 29 6.249 5.245 8.570 1.00 0.77 O ATOM 543 CB ARG A 29 9.546 6.024 8.760 1.00 1.07 C ATOM 544 CG ARG A 29 9.251 6.782 10.065 1.00 1.39 C ATOM 545 CD ARG A 29 9.403 8.297 9.893 1.00 2.09 C ATOM 546 NE ARG A 29 10.631 8.651 9.158 1.00 3.80 N ATOM 547 CZ ARG A 29 10.804 9.790 8.467 1.00 5.24 C ATOM 548 NH1 ARG A 29 9.906 10.776 8.573 1.00 5.46 N ATOM 549 NH2 ARG A 29 11.868 9.932 7.668 1.00 6.99 N ATOM 0 H ARG A 29 10.216 4.003 7.542 1.00 1.00 H new ATOM 0 HA ARG A 29 8.372 4.424 9.571 1.00 0.95 H new ATOM 0 HB2 ARG A 29 10.580 5.680 8.763 1.00 1.07 H new ATOM 0 HB3 ARG A 29 9.438 6.700 7.912 1.00 1.07 H new ATOM 0 HG2 ARG A 29 8.238 6.554 10.396 1.00 1.39 H new ATOM 0 HG3 ARG A 29 9.927 6.436 10.847 1.00 1.39 H new ATOM 0 HD2 ARG A 29 8.537 8.690 9.361 1.00 2.09 H new ATOM 0 HD3 ARG A 29 9.418 8.773 10.873 1.00 2.09 H new ATOM 0 HE ARG A 29 11.403 7.985 9.175 1.00 3.80 H new ATOM 0 HH11 ARG A 29 9.092 10.662 9.177 1.00 5.46 H new ATOM 0 HH12 ARG A 29 10.035 11.642 8.049 1.00 5.46 H new ATOM 0 HH21 ARG A 29 12.547 9.176 7.584 1.00 6.99 H new ATOM 0 HH22 ARG A 29 12.000 10.797 7.143 1.00 6.99 H new ATOM 563 N ARG A 30 7.358 5.606 6.639 1.00 0.69 N ATOM 564 CA ARG A 30 6.181 5.861 5.827 1.00 0.59 C ATOM 565 C ARG A 30 5.134 4.739 5.929 1.00 0.55 C ATOM 566 O ARG A 30 3.967 5.041 6.152 1.00 0.56 O ATOM 567 CB ARG A 30 6.597 6.137 4.376 1.00 0.61 C ATOM 568 CG ARG A 30 5.485 6.875 3.629 1.00 0.77 C ATOM 569 CD ARG A 30 5.344 8.336 4.026 1.00 1.00 C ATOM 570 NE ARG A 30 3.978 8.810 3.757 1.00 1.49 N ATOM 571 CZ ARG A 30 3.591 10.078 3.947 1.00 2.67 C ATOM 572 NH1 ARG A 30 4.514 11.017 4.182 1.00 3.36 N ATOM 573 NH2 ARG A 30 2.292 10.391 3.919 1.00 3.52 N ATOM 0 H ARG A 30 8.237 5.719 6.134 1.00 0.69 H new ATOM 0 HA ARG A 30 5.689 6.751 6.220 1.00 0.59 H new ATOM 0 HB2 ARG A 30 7.510 6.732 4.361 1.00 0.61 H new ATOM 0 HB3 ARG A 30 6.820 5.197 3.871 1.00 0.61 H new ATOM 0 HG2 ARG A 30 5.679 6.816 2.558 1.00 0.77 H new ATOM 0 HG3 ARG A 30 4.538 6.366 3.810 1.00 0.77 H new ATOM 0 HD2 ARG A 30 5.576 8.456 5.084 1.00 1.00 H new ATOM 0 HD3 ARG A 30 6.062 8.941 3.472 1.00 1.00 H new ATOM 0 HE ARG A 30 3.292 8.140 3.409 1.00 1.49 H new ATOM 0 HH11 ARG A 30 5.502 10.764 4.215 1.00 3.36 H new ATOM 0 HH12 ARG A 30 4.230 11.986 4.328 1.00 3.36 H new ATOM 0 HH21 ARG A 30 1.596 9.664 3.753 1.00 3.52 H new ATOM 0 HH22 ARG A 30 1.997 11.357 4.064 1.00 3.52 H new ATOM 587 N ARG A 31 5.512 3.464 5.754 1.00 0.53 N ATOM 588 CA ARG A 31 4.567 2.350 5.840 1.00 0.50 C ATOM 589 C ARG A 31 3.866 2.339 7.203 1.00 0.51 C ATOM 590 O ARG A 31 2.646 2.208 7.272 1.00 0.49 O ATOM 591 CB ARG A 31 5.225 0.998 5.532 1.00 0.58 C ATOM 592 CG ARG A 31 4.153 0.005 5.042 1.00 0.59 C ATOM 593 CD ARG A 31 4.694 -1.420 4.964 1.00 0.68 C ATOM 594 NE ARG A 31 5.994 -1.464 4.287 1.00 1.24 N ATOM 595 CZ ARG A 31 7.025 -2.258 4.611 1.00 1.86 C ATOM 596 NH1 ARG A 31 6.973 -3.072 5.679 1.00 2.35 N ATOM 597 NH2 ARG A 31 8.121 -2.219 3.838 1.00 2.86 N ATOM 0 H ARG A 31 6.471 3.182 5.551 1.00 0.53 H new ATOM 0 HA ARG A 31 3.812 2.505 5.069 1.00 0.50 H new ATOM 0 HB2 ARG A 31 5.996 1.122 4.772 1.00 0.58 H new ATOM 0 HB3 ARG A 31 5.716 0.609 6.424 1.00 0.58 H new ATOM 0 HG2 ARG A 31 3.297 0.032 5.716 1.00 0.59 H new ATOM 0 HG3 ARG A 31 3.795 0.312 4.059 1.00 0.59 H new ATOM 0 HD2 ARG A 31 4.792 -1.829 5.970 1.00 0.68 H new ATOM 0 HD3 ARG A 31 3.983 -2.052 4.431 1.00 0.68 H new ATOM 0 HE ARG A 31 6.126 -0.833 3.497 1.00 1.24 H new ATOM 0 HH11 ARG A 31 6.137 -3.095 6.263 1.00 2.35 H new ATOM 0 HH12 ARG A 31 7.770 -3.667 5.906 1.00 2.35 H new ATOM 0 HH21 ARG A 31 8.153 -1.597 3.030 1.00 2.86 H new ATOM 0 HH22 ARG A 31 8.922 -2.811 4.058 1.00 2.86 H new ATOM 611 N ILE A 32 4.621 2.531 8.287 1.00 0.58 N ATOM 612 CA ILE A 32 4.009 2.671 9.602 1.00 0.62 C ATOM 613 C ILE A 32 3.080 3.896 9.607 1.00 0.61 C ATOM 614 O ILE A 32 1.971 3.819 10.127 1.00 0.62 O ATOM 615 CB ILE A 32 5.066 2.682 10.730 1.00 0.73 C ATOM 616 CG1 ILE A 32 5.548 1.257 11.074 1.00 0.75 C ATOM 617 CG2 ILE A 32 4.486 3.281 12.024 1.00 0.83 C ATOM 618 CD1 ILE A 32 6.528 0.660 10.065 1.00 2.06 C ATOM 0 H ILE A 32 5.639 2.592 8.278 1.00 0.58 H new ATOM 0 HA ILE A 32 3.392 1.797 9.811 1.00 0.62 H new ATOM 0 HB ILE A 32 5.896 3.283 10.359 1.00 0.73 H new ATOM 0 HG12 ILE A 32 6.022 1.274 12.055 1.00 0.75 H new ATOM 0 HG13 ILE A 32 4.680 0.602 11.150 1.00 0.75 H new ATOM 0 HG21 ILE A 32 5.250 3.277 12.801 1.00 0.83 H new ATOM 0 HG22 ILE A 32 4.163 4.305 11.838 1.00 0.83 H new ATOM 0 HG23 ILE A 32 3.633 2.686 12.350 1.00 0.83 H new ATOM 0 HD11 ILE A 32 6.814 -0.342 10.385 1.00 2.06 H new ATOM 0 HD12 ILE A 32 6.054 0.606 9.085 1.00 2.06 H new ATOM 0 HD13 ILE A 32 7.416 1.289 10.004 1.00 2.06 H new ATOM 630 N GLU A 33 3.504 5.031 9.041 1.00 0.65 N ATOM 631 CA GLU A 33 2.706 6.254 9.065 1.00 0.71 C ATOM 632 C GLU A 33 1.365 6.065 8.348 1.00 0.67 C ATOM 633 O GLU A 33 0.309 6.289 8.942 1.00 0.73 O ATOM 634 CB GLU A 33 3.527 7.486 8.629 1.00 0.82 C ATOM 635 CG GLU A 33 3.013 8.260 7.403 1.00 0.80 C ATOM 636 CD GLU A 33 3.839 9.512 7.123 1.00 1.73 C ATOM 637 OE1 GLU A 33 5.081 9.425 7.236 1.00 3.37 O ATOM 638 OE2 GLU A 33 3.220 10.525 6.729 1.00 2.29 O ATOM 0 H GLU A 33 4.399 5.124 8.560 1.00 0.65 H new ATOM 0 HA GLU A 33 2.432 6.473 10.097 1.00 0.71 H new ATOM 0 HB2 GLU A 33 3.577 8.177 9.471 1.00 0.82 H new ATOM 0 HB3 GLU A 33 4.546 7.160 8.423 1.00 0.82 H new ATOM 0 HG2 GLU A 33 3.036 7.609 6.529 1.00 0.80 H new ATOM 0 HG3 GLU A 33 1.972 8.542 7.564 1.00 0.80 H new ATOM 645 N ILE A 34 1.381 5.609 7.094 1.00 0.64 N ATOM 646 CA ILE A 34 0.167 5.304 6.374 1.00 0.68 C ATOM 647 C ILE A 34 -0.614 4.222 7.123 1.00 0.65 C ATOM 648 O ILE A 34 -1.823 4.352 7.275 1.00 0.76 O ATOM 649 CB ILE A 34 0.470 5.012 4.893 1.00 0.73 C ATOM 650 CG1 ILE A 34 -0.848 4.774 4.167 1.00 0.81 C ATOM 651 CG2 ILE A 34 1.414 3.833 4.650 1.00 1.51 C ATOM 652 CD1 ILE A 34 -0.678 4.742 2.649 1.00 1.68 C ATOM 0 H ILE A 34 2.235 5.445 6.562 1.00 0.64 H new ATOM 0 HA ILE A 34 -0.497 6.168 6.341 1.00 0.68 H new ATOM 0 HB ILE A 34 0.997 5.885 4.507 1.00 0.73 H new ATOM 0 HG12 ILE A 34 -1.279 3.830 4.502 1.00 0.81 H new ATOM 0 HG13 ILE A 34 -1.554 5.560 4.435 1.00 0.81 H new ATOM 0 HG21 ILE A 34 1.568 3.705 3.579 1.00 1.51 H new ATOM 0 HG22 ILE A 34 2.371 4.028 5.133 1.00 1.51 H new ATOM 0 HG23 ILE A 34 0.976 2.925 5.065 1.00 1.51 H new ATOM 0 HD11 ILE A 34 -1.646 4.570 2.178 1.00 1.68 H new ATOM 0 HD12 ILE A 34 -0.273 5.695 2.308 1.00 1.68 H new ATOM 0 HD13 ILE A 34 0.006 3.939 2.376 1.00 1.68 H new ATOM 664 N ALA A 35 0.047 3.197 7.673 1.00 0.58 N ATOM 665 CA ALA A 35 -0.649 2.186 8.462 1.00 0.59 C ATOM 666 C ALA A 35 -1.327 2.789 9.692 1.00 0.68 C ATOM 667 O ALA A 35 -2.386 2.306 10.089 1.00 0.78 O ATOM 668 CB ALA A 35 0.289 1.047 8.863 1.00 0.68 C ATOM 0 H ALA A 35 1.053 3.050 7.585 1.00 0.58 H new ATOM 0 HA ALA A 35 -1.431 1.772 7.826 1.00 0.59 H new ATOM 0 HB1 ALA A 35 -0.262 0.312 9.450 1.00 0.68 H new ATOM 0 HB2 ALA A 35 0.688 0.572 7.967 1.00 0.68 H new ATOM 0 HB3 ALA A 35 1.110 1.445 9.459 1.00 0.68 H new ATOM 674 N HIS A 36 -0.744 3.836 10.289 1.00 0.81 N ATOM 675 CA HIS A 36 -1.309 4.523 11.439 1.00 1.02 C ATOM 676 C HIS A 36 -2.531 5.316 10.994 1.00 0.82 C ATOM 677 O HIS A 36 -3.601 5.205 11.587 1.00 0.92 O ATOM 678 CB HIS A 36 -0.263 5.448 12.100 1.00 1.35 C ATOM 679 CG HIS A 36 0.415 4.877 13.322 1.00 1.86 C ATOM 680 ND1 HIS A 36 1.682 5.185 13.767 1.00 3.24 N ATOM 681 CD2 HIS A 36 -0.202 4.165 14.312 1.00 2.91 C ATOM 682 CE1 HIS A 36 1.826 4.637 14.987 1.00 3.92 C ATOM 683 NE2 HIS A 36 0.704 4.004 15.363 1.00 4.10 N ATOM 0 H HIS A 36 0.144 4.229 9.977 1.00 0.81 H new ATOM 0 HA HIS A 36 -1.609 3.787 12.185 1.00 1.02 H new ATOM 0 HB2 HIS A 36 0.500 5.694 11.362 1.00 1.35 H new ATOM 0 HB3 HIS A 36 -0.751 6.382 12.377 1.00 1.35 H new ATOM 0 HD2 HIS A 36 -1.215 3.791 14.286 1.00 2.91 H new ATOM 0 HE1 HIS A 36 2.724 4.698 15.584 1.00 3.92 H new ATOM 0 HE2 HIS A 36 0.545 3.506 16.239 1.00 4.10 H new ATOM 691 N ALA A 37 -2.366 6.109 9.936 1.00 0.68 N ATOM 692 CA ALA A 37 -3.437 6.910 9.370 1.00 0.56 C ATOM 693 C ALA A 37 -4.628 6.045 8.961 1.00 0.63 C ATOM 694 O ALA A 37 -5.776 6.396 9.220 1.00 0.91 O ATOM 695 CB ALA A 37 -2.875 7.714 8.198 1.00 0.49 C ATOM 0 H ALA A 37 -1.476 6.210 9.448 1.00 0.68 H new ATOM 0 HA ALA A 37 -3.817 7.601 10.123 1.00 0.56 H new ATOM 0 HB1 ALA A 37 -3.667 8.322 7.761 1.00 0.49 H new ATOM 0 HB2 ALA A 37 -2.074 8.362 8.553 1.00 0.49 H new ATOM 0 HB3 ALA A 37 -2.483 7.032 7.444 1.00 0.49 H new ATOM 701 N LEU A 38 -4.344 4.920 8.310 1.00 0.54 N ATOM 702 CA LEU A 38 -5.345 4.034 7.738 1.00 0.71 C ATOM 703 C LEU A 38 -5.866 3.033 8.771 1.00 1.00 C ATOM 704 O LEU A 38 -7.002 2.577 8.677 1.00 1.17 O ATOM 705 CB LEU A 38 -4.730 3.356 6.502 1.00 0.72 C ATOM 706 CG LEU A 38 -5.638 3.307 5.270 1.00 0.82 C ATOM 707 CD1 LEU A 38 -6.156 4.706 4.916 1.00 0.81 C ATOM 708 CD2 LEU A 38 -4.794 2.826 4.082 1.00 0.84 C ATOM 0 H LEU A 38 -3.388 4.595 8.164 1.00 0.54 H new ATOM 0 HA LEU A 38 -6.221 4.603 7.427 1.00 0.71 H new ATOM 0 HB2 LEU A 38 -3.812 3.881 6.237 1.00 0.72 H new ATOM 0 HB3 LEU A 38 -4.449 2.337 6.768 1.00 0.72 H new ATOM 0 HG LEU A 38 -6.480 2.647 5.480 1.00 0.82 H new ATOM 0 HD11 LEU A 38 -6.799 4.645 4.038 1.00 0.81 H new ATOM 0 HD12 LEU A 38 -6.725 5.106 5.755 1.00 0.81 H new ATOM 0 HD13 LEU A 38 -5.313 5.363 4.703 1.00 0.81 H new ATOM 0 HD21 LEU A 38 -5.416 2.781 3.188 1.00 0.84 H new ATOM 0 HD22 LEU A 38 -3.970 3.520 3.916 1.00 0.84 H new ATOM 0 HD23 LEU A 38 -4.395 1.834 4.297 1.00 0.84 H new ATOM 720 N SER A 39 -5.038 2.704 9.765 1.00 1.35 N ATOM 721 CA SER A 39 -5.344 1.809 10.872 1.00 1.70 C ATOM 722 C SER A 39 -5.363 0.363 10.367 1.00 1.62 C ATOM 723 O SER A 39 -6.384 -0.320 10.420 1.00 1.99 O ATOM 724 CB SER A 39 -6.633 2.244 11.591 1.00 2.25 C ATOM 725 OG SER A 39 -6.611 1.841 12.948 1.00 3.34 O ATOM 0 H SER A 39 -4.090 3.076 9.818 1.00 1.35 H new ATOM 0 HA SER A 39 -4.564 1.866 11.631 1.00 1.70 H new ATOM 0 HB2 SER A 39 -6.741 3.327 11.530 1.00 2.25 H new ATOM 0 HB3 SER A 39 -7.498 1.809 11.091 1.00 2.25 H new ATOM 0 HG SER A 39 -7.438 2.128 13.388 1.00 3.34 H new ATOM 731 N LEU A 40 -4.221 -0.096 9.845 1.00 1.17 N ATOM 732 CA LEU A 40 -4.057 -1.426 9.277 1.00 1.08 C ATOM 733 C LEU A 40 -2.767 -2.056 9.793 1.00 0.73 C ATOM 734 O LEU A 40 -1.963 -1.390 10.439 1.00 0.58 O ATOM 735 CB LEU A 40 -4.023 -1.316 7.749 1.00 1.16 C ATOM 736 CG LEU A 40 -5.356 -0.858 7.139 1.00 1.85 C ATOM 737 CD1 LEU A 40 -5.113 -0.476 5.680 1.00 1.82 C ATOM 738 CD2 LEU A 40 -6.451 -1.932 7.194 1.00 2.56 C ATOM 0 H LEU A 40 -3.369 0.464 9.808 1.00 1.17 H new ATOM 0 HA LEU A 40 -4.893 -2.060 9.574 1.00 1.08 H new ATOM 0 HB2 LEU A 40 -3.240 -0.615 7.460 1.00 1.16 H new ATOM 0 HB3 LEU A 40 -3.754 -2.285 7.329 1.00 1.16 H new ATOM 0 HG LEU A 40 -5.710 -0.013 7.729 1.00 1.85 H new ATOM 0 HD11 LEU A 40 -6.049 -0.148 5.229 1.00 1.82 H new ATOM 0 HD12 LEU A 40 -4.384 0.333 5.632 1.00 1.82 H new ATOM 0 HD13 LEU A 40 -4.732 -1.340 5.136 1.00 1.82 H new ATOM 0 HD21 LEU A 40 -7.365 -1.542 6.747 1.00 2.56 H new ATOM 0 HD22 LEU A 40 -6.124 -2.813 6.642 1.00 2.56 H new ATOM 0 HD23 LEU A 40 -6.642 -2.204 8.232 1.00 2.56 H new ATOM 750 N THR A 41 -2.567 -3.347 9.504 1.00 0.99 N ATOM 751 CA THR A 41 -1.365 -4.061 9.906 1.00 0.95 C ATOM 752 C THR A 41 -0.319 -3.984 8.792 1.00 0.95 C ATOM 753 O THR A 41 -0.661 -4.053 7.608 1.00 1.01 O ATOM 754 CB THR A 41 -1.706 -5.511 10.300 1.00 1.03 C ATOM 755 OG1 THR A 41 -2.435 -6.192 9.293 1.00 1.06 O ATOM 756 CG2 THR A 41 -2.506 -5.551 11.609 1.00 1.34 C ATOM 0 H THR A 41 -3.235 -3.918 8.987 1.00 0.99 H new ATOM 0 HA THR A 41 -0.935 -3.589 10.790 1.00 0.95 H new ATOM 0 HB THR A 41 -0.752 -6.020 10.433 1.00 1.03 H new ATOM 0 HG1 THR A 41 -3.365 -6.304 9.581 1.00 1.06 H new ATOM 0 HG21 THR A 41 -2.734 -6.586 11.865 1.00 1.34 H new ATOM 0 HG22 THR A 41 -1.918 -5.101 12.409 1.00 1.34 H new ATOM 0 HG23 THR A 41 -3.435 -4.995 11.485 1.00 1.34 H new ATOM 764 N GLU A 42 0.959 -3.880 9.183 1.00 0.94 N ATOM 765 CA GLU A 42 2.104 -3.936 8.286 1.00 1.02 C ATOM 766 C GLU A 42 1.917 -5.038 7.253 1.00 1.16 C ATOM 767 O GLU A 42 2.031 -4.789 6.061 1.00 1.26 O ATOM 768 CB GLU A 42 3.383 -4.198 9.096 1.00 1.15 C ATOM 769 CG GLU A 42 3.948 -2.902 9.685 1.00 1.55 C ATOM 770 CD GLU A 42 4.632 -2.083 8.592 1.00 2.60 C ATOM 771 OE1 GLU A 42 5.568 -2.626 7.950 1.00 3.49 O ATOM 772 OE2 GLU A 42 4.165 -0.950 8.358 1.00 3.82 O ATOM 0 H GLU A 42 1.224 -3.751 10.160 1.00 0.94 H new ATOM 0 HA GLU A 42 2.190 -2.981 7.768 1.00 1.02 H new ATOM 0 HB2 GLU A 42 3.168 -4.901 9.900 1.00 1.15 H new ATOM 0 HB3 GLU A 42 4.131 -4.665 8.456 1.00 1.15 H new ATOM 0 HG2 GLU A 42 3.146 -2.320 10.139 1.00 1.55 H new ATOM 0 HG3 GLU A 42 4.661 -3.134 10.477 1.00 1.55 H new ATOM 779 N ARG A 43 1.617 -6.254 7.709 1.00 1.24 N ATOM 780 CA ARG A 43 1.402 -7.386 6.822 1.00 1.38 C ATOM 781 C ARG A 43 0.339 -7.093 5.754 1.00 1.31 C ATOM 782 O ARG A 43 0.559 -7.421 4.596 1.00 1.39 O ATOM 783 CB ARG A 43 1.132 -8.662 7.634 1.00 1.48 C ATOM 784 CG ARG A 43 -0.141 -8.594 8.487 1.00 2.61 C ATOM 785 CD ARG A 43 -1.309 -9.329 7.821 1.00 4.11 C ATOM 786 NE ARG A 43 -2.573 -9.042 8.519 1.00 5.72 N ATOM 787 CZ ARG A 43 -3.637 -9.868 8.555 1.00 7.02 C ATOM 788 NH1 ARG A 43 -3.606 -11.040 7.911 1.00 7.03 N ATOM 789 NH2 ARG A 43 -4.740 -9.509 9.216 1.00 8.61 N ATOM 0 H ARG A 43 1.518 -6.477 8.699 1.00 1.24 H new ATOM 0 HA ARG A 43 2.318 -7.563 6.259 1.00 1.38 H new ATOM 0 HB2 ARG A 43 1.055 -9.507 6.950 1.00 1.48 H new ATOM 0 HB3 ARG A 43 1.985 -8.855 8.285 1.00 1.48 H new ATOM 0 HG2 ARG A 43 0.053 -9.031 9.466 1.00 2.61 H new ATOM 0 HG3 ARG A 43 -0.413 -7.552 8.652 1.00 2.61 H new ATOM 0 HD2 ARG A 43 -1.388 -9.026 6.777 1.00 4.11 H new ATOM 0 HD3 ARG A 43 -1.120 -10.403 7.828 1.00 4.11 H new ATOM 0 HE ARG A 43 -2.649 -8.152 9.012 1.00 5.72 H new ATOM 0 HH11 ARG A 43 -2.774 -11.313 7.389 1.00 7.03 H new ATOM 0 HH12 ARG A 43 -4.415 -11.661 7.942 1.00 7.03 H new ATOM 0 HH21 ARG A 43 -4.778 -8.609 9.694 1.00 8.61 H new ATOM 0 HH22 ARG A 43 -5.545 -10.135 9.243 1.00 8.61 H new ATOM 803 N GLN A 44 -0.797 -6.477 6.102 1.00 1.19 N ATOM 804 CA GLN A 44 -1.855 -6.189 5.133 1.00 1.14 C ATOM 805 C GLN A 44 -1.364 -5.191 4.086 1.00 0.91 C ATOM 806 O GLN A 44 -1.412 -5.475 2.889 1.00 0.79 O ATOM 807 CB GLN A 44 -3.094 -5.623 5.846 1.00 1.20 C ATOM 808 CG GLN A 44 -4.044 -6.719 6.339 1.00 1.46 C ATOM 809 CD GLN A 44 -4.854 -6.258 7.548 1.00 2.71 C ATOM 810 OE1 GLN A 44 -4.978 -6.976 8.537 1.00 3.72 O ATOM 811 NE2 GLN A 44 -5.347 -5.027 7.530 1.00 3.78 N ATOM 0 H GLN A 44 -1.005 -6.168 7.052 1.00 1.19 H new ATOM 0 HA GLN A 44 -2.125 -7.121 4.635 1.00 1.14 H new ATOM 0 HB2 GLN A 44 -2.775 -5.016 6.693 1.00 1.20 H new ATOM 0 HB3 GLN A 44 -3.630 -4.962 5.165 1.00 1.20 H new ATOM 0 HG2 GLN A 44 -4.721 -7.004 5.534 1.00 1.46 H new ATOM 0 HG3 GLN A 44 -3.470 -7.608 6.602 1.00 1.46 H new ATOM 0 HE21 GLN A 44 -5.235 -4.445 6.700 1.00 3.78 H new ATOM 0 HE22 GLN A 44 -5.838 -4.662 8.346 1.00 3.78 H new ATOM 820 N ILE A 45 -0.918 -4.014 4.541 1.00 0.92 N ATOM 821 CA ILE A 45 -0.450 -2.980 3.625 1.00 0.84 C ATOM 822 C ILE A 45 0.676 -3.549 2.766 1.00 0.80 C ATOM 823 O ILE A 45 0.640 -3.450 1.539 1.00 0.71 O ATOM 824 CB ILE A 45 -0.046 -1.700 4.390 1.00 0.93 C ATOM 825 CG1 ILE A 45 -1.335 -0.977 4.834 1.00 1.17 C ATOM 826 CG2 ILE A 45 0.860 -0.800 3.528 1.00 0.71 C ATOM 827 CD1 ILE A 45 -1.136 0.494 5.214 1.00 0.88 C ATOM 0 H ILE A 45 -0.873 -3.760 5.528 1.00 0.92 H new ATOM 0 HA ILE A 45 -1.258 -2.679 2.958 1.00 0.84 H new ATOM 0 HB ILE A 45 0.539 -1.958 5.273 1.00 0.93 H new ATOM 0 HG12 ILE A 45 -2.066 -1.036 4.028 1.00 1.17 H new ATOM 0 HG13 ILE A 45 -1.758 -1.506 5.688 1.00 1.17 H new ATOM 0 HG21 ILE A 45 1.128 0.093 4.092 1.00 0.71 H new ATOM 0 HG22 ILE A 45 1.765 -1.345 3.260 1.00 0.71 H new ATOM 0 HG23 ILE A 45 0.329 -0.510 2.621 1.00 0.71 H new ATOM 0 HD11 ILE A 45 -2.091 0.925 5.513 1.00 0.88 H new ATOM 0 HD12 ILE A 45 -0.431 0.564 6.042 1.00 0.88 H new ATOM 0 HD13 ILE A 45 -0.744 1.041 4.357 1.00 0.88 H new ATOM 839 N LYS A 46 1.664 -4.163 3.421 1.00 0.89 N ATOM 840 CA LYS A 46 2.797 -4.771 2.757 1.00 0.91 C ATOM 841 C LYS A 46 2.321 -5.770 1.709 1.00 0.85 C ATOM 842 O LYS A 46 2.798 -5.678 0.591 1.00 0.82 O ATOM 843 CB LYS A 46 3.784 -5.380 3.767 1.00 1.09 C ATOM 844 CG LYS A 46 5.084 -5.846 3.090 1.00 1.18 C ATOM 845 CD LYS A 46 5.155 -7.374 2.945 1.00 2.55 C ATOM 846 CE LYS A 46 5.514 -8.126 4.237 1.00 3.78 C ATOM 847 NZ LYS A 46 6.901 -7.868 4.681 1.00 3.60 N ATOM 0 H LYS A 46 1.691 -4.248 4.437 1.00 0.89 H new ATOM 0 HA LYS A 46 3.354 -3.995 2.231 1.00 0.91 H new ATOM 0 HB2 LYS A 46 4.019 -4.643 4.535 1.00 1.09 H new ATOM 0 HB3 LYS A 46 3.314 -6.225 4.270 1.00 1.09 H new ATOM 0 HG2 LYS A 46 5.162 -5.386 2.105 1.00 1.18 H new ATOM 0 HG3 LYS A 46 5.938 -5.499 3.672 1.00 1.18 H new ATOM 0 HD2 LYS A 46 4.192 -7.736 2.586 1.00 2.55 H new ATOM 0 HD3 LYS A 46 5.893 -7.619 2.181 1.00 2.55 H new ATOM 0 HE2 LYS A 46 4.823 -7.832 5.027 1.00 3.78 H new ATOM 0 HE3 LYS A 46 5.381 -9.196 4.079 1.00 3.78 H new ATOM 0 HZ1 LYS A 46 7.129 -8.487 5.485 1.00 3.60 H new ATOM 0 HZ2 LYS A 46 7.558 -8.061 3.898 1.00 3.60 H new ATOM 0 HZ3 LYS A 46 6.993 -6.874 4.973 1.00 3.60 H new ATOM 861 N ILE A 47 1.405 -6.691 2.035 1.00 0.84 N ATOM 862 CA ILE A 47 0.851 -7.666 1.091 1.00 0.75 C ATOM 863 C ILE A 47 0.268 -6.963 -0.137 1.00 0.53 C ATOM 864 O ILE A 47 0.654 -7.263 -1.269 1.00 0.43 O ATOM 865 CB ILE A 47 -0.195 -8.558 1.799 1.00 0.88 C ATOM 866 CG1 ILE A 47 0.507 -9.655 2.621 1.00 1.04 C ATOM 867 CG2 ILE A 47 -1.243 -9.176 0.856 1.00 1.06 C ATOM 868 CD1 ILE A 47 0.942 -10.864 1.789 1.00 1.71 C ATOM 0 H ILE A 47 1.023 -6.780 2.977 1.00 0.84 H new ATOM 0 HA ILE A 47 1.654 -8.313 0.737 1.00 0.75 H new ATOM 0 HB ILE A 47 -0.752 -7.895 2.461 1.00 0.88 H new ATOM 0 HG12 ILE A 47 1.383 -9.227 3.109 1.00 1.04 H new ATOM 0 HG13 ILE A 47 -0.165 -9.991 3.410 1.00 1.04 H new ATOM 0 HG21 ILE A 47 -1.937 -9.786 1.434 1.00 1.06 H new ATOM 0 HG22 ILE A 47 -1.792 -8.381 0.351 1.00 1.06 H new ATOM 0 HG23 ILE A 47 -0.743 -9.799 0.115 1.00 1.06 H new ATOM 0 HD11 ILE A 47 1.429 -11.594 2.435 1.00 1.71 H new ATOM 0 HD12 ILE A 47 0.068 -11.318 1.322 1.00 1.71 H new ATOM 0 HD13 ILE A 47 1.640 -10.542 1.016 1.00 1.71 H new ATOM 880 N TRP A 48 -0.669 -6.038 0.083 1.00 0.55 N ATOM 881 CA TRP A 48 -1.326 -5.335 -1.010 1.00 0.45 C ATOM 882 C TRP A 48 -0.266 -4.665 -1.899 1.00 0.35 C ATOM 883 O TRP A 48 -0.278 -4.833 -3.120 1.00 0.30 O ATOM 884 CB TRP A 48 -2.365 -4.370 -0.419 1.00 0.58 C ATOM 885 CG TRP A 48 -3.245 -3.659 -1.404 1.00 0.59 C ATOM 886 CD1 TRP A 48 -4.566 -3.878 -1.601 1.00 0.70 C ATOM 887 CD2 TRP A 48 -2.882 -2.588 -2.324 1.00 0.53 C ATOM 888 NE1 TRP A 48 -5.032 -3.043 -2.598 1.00 0.72 N ATOM 889 CE2 TRP A 48 -4.028 -2.232 -3.092 1.00 0.60 C ATOM 890 CE3 TRP A 48 -1.695 -1.864 -2.567 1.00 0.48 C ATOM 891 CZ2 TRP A 48 -3.981 -1.237 -4.081 1.00 0.59 C ATOM 892 CZ3 TRP A 48 -1.624 -0.897 -3.577 1.00 0.47 C ATOM 893 CH2 TRP A 48 -2.768 -0.574 -4.315 1.00 0.49 C ATOM 0 H TRP A 48 -0.987 -5.761 1.012 1.00 0.55 H new ATOM 0 HA TRP A 48 -1.871 -6.017 -1.663 1.00 0.45 H new ATOM 0 HB2 TRP A 48 -3.001 -4.930 0.267 1.00 0.58 H new ATOM 0 HB3 TRP A 48 -1.839 -3.621 0.173 1.00 0.58 H new ATOM 0 HD1 TRP A 48 -5.165 -4.596 -1.061 1.00 0.70 H new ATOM 0 HE1 TRP A 48 -5.997 -3.027 -2.928 1.00 0.72 H new ATOM 0 HE3 TRP A 48 -0.823 -2.060 -1.961 1.00 0.48 H new ATOM 0 HZ2 TRP A 48 -4.863 -0.987 -4.651 1.00 0.59 H new ATOM 0 HZ3 TRP A 48 -0.688 -0.401 -3.786 1.00 0.47 H new ATOM 0 HH2 TRP A 48 -2.716 0.194 -5.073 1.00 0.49 H new ATOM 904 N PHE A 49 0.686 -3.949 -1.288 1.00 0.41 N ATOM 905 CA PHE A 49 1.799 -3.331 -2.003 1.00 0.44 C ATOM 906 C PHE A 49 2.630 -4.363 -2.767 1.00 0.49 C ATOM 907 O PHE A 49 2.958 -4.151 -3.934 1.00 0.52 O ATOM 908 CB PHE A 49 2.700 -2.549 -1.029 1.00 0.61 C ATOM 909 CG PHE A 49 2.611 -1.048 -1.201 1.00 0.43 C ATOM 910 CD1 PHE A 49 1.402 -0.390 -0.924 1.00 1.85 C ATOM 911 CD2 PHE A 49 3.687 -0.333 -1.761 1.00 1.85 C ATOM 912 CE1 PHE A 49 1.242 0.966 -1.263 1.00 1.68 C ATOM 913 CE2 PHE A 49 3.537 1.028 -2.074 1.00 2.12 C ATOM 914 CZ PHE A 49 2.309 1.671 -1.839 1.00 0.82 C ATOM 0 H PHE A 49 0.702 -3.784 -0.282 1.00 0.41 H new ATOM 0 HA PHE A 49 1.371 -2.641 -2.731 1.00 0.44 H new ATOM 0 HB2 PHE A 49 2.426 -2.807 -0.006 1.00 0.61 H new ATOM 0 HB3 PHE A 49 3.734 -2.863 -1.171 1.00 0.61 H new ATOM 0 HD1 PHE A 49 0.593 -0.926 -0.450 1.00 1.85 H new ATOM 0 HD2 PHE A 49 4.627 -0.831 -1.950 1.00 1.85 H new ATOM 0 HE1 PHE A 49 0.300 1.463 -1.080 1.00 1.68 H new ATOM 0 HE2 PHE A 49 4.364 1.580 -2.495 1.00 2.12 H new ATOM 0 HZ PHE A 49 2.187 2.711 -2.103 1.00 0.82 H new ATOM 924 N GLN A 50 2.997 -5.454 -2.088 1.00 0.59 N ATOM 925 CA GLN A 50 3.868 -6.517 -2.581 1.00 0.83 C ATOM 926 C GLN A 50 3.418 -6.915 -3.968 1.00 0.88 C ATOM 927 O GLN A 50 4.225 -7.049 -4.884 1.00 1.21 O ATOM 928 CB GLN A 50 3.849 -7.733 -1.627 1.00 0.83 C ATOM 929 CG GLN A 50 5.260 -8.091 -1.149 1.00 1.21 C ATOM 930 CD GLN A 50 5.269 -9.137 -0.035 1.00 1.52 C ATOM 931 OE1 GLN A 50 4.250 -9.444 0.573 1.00 2.86 O ATOM 932 NE2 GLN A 50 6.446 -9.671 0.283 1.00 2.14 N ATOM 0 H GLN A 50 2.678 -5.625 -1.134 1.00 0.59 H new ATOM 0 HA GLN A 50 4.894 -6.153 -2.623 1.00 0.83 H new ATOM 0 HB2 GLN A 50 3.217 -7.513 -0.767 1.00 0.83 H new ATOM 0 HB3 GLN A 50 3.407 -8.590 -2.136 1.00 0.83 H new ATOM 0 HG2 GLN A 50 5.839 -8.464 -1.994 1.00 1.21 H new ATOM 0 HG3 GLN A 50 5.757 -7.188 -0.795 1.00 1.21 H new ATOM 0 HE21 GLN A 50 7.284 -9.404 -0.234 1.00 2.14 H new ATOM 0 HE22 GLN A 50 6.510 -10.348 1.044 1.00 2.14 H new ATOM 941 N ASN A 51 2.105 -7.056 -4.109 1.00 0.73 N ATOM 942 CA ASN A 51 1.487 -7.405 -5.362 1.00 1.03 C ATOM 943 C ASN A 51 1.951 -6.495 -6.512 1.00 1.47 C ATOM 944 O ASN A 51 2.397 -7.008 -7.525 1.00 1.79 O ATOM 945 CB ASN A 51 -0.050 -7.403 -5.163 1.00 1.12 C ATOM 946 CG ASN A 51 -0.692 -8.649 -5.761 1.00 1.21 C ATOM 947 OD1 ASN A 51 -0.790 -8.797 -6.978 1.00 1.39 O ATOM 948 ND2 ASN A 51 -1.121 -9.563 -4.891 1.00 1.38 N ATOM 0 H ASN A 51 1.442 -6.928 -3.344 1.00 0.73 H new ATOM 0 HA ASN A 51 1.799 -8.405 -5.662 1.00 1.03 H new ATOM 0 HB2 ASN A 51 -0.280 -7.349 -4.099 1.00 1.12 H new ATOM 0 HB3 ASN A 51 -0.477 -6.514 -5.627 1.00 1.12 H new ATOM 0 HD21 ASN A 51 -1.550 -10.425 -5.227 1.00 1.38 H new ATOM 0 HD22 ASN A 51 -1.020 -9.400 -3.889 1.00 1.38 H new ATOM 955 N ARG A 52 1.422 -5.271 -6.424 1.00 1.25 N ATOM 956 CA ARG A 52 0.583 -4.679 -7.471 1.00 0.93 C ATOM 957 C ARG A 52 1.444 -4.524 -8.750 1.00 1.17 C ATOM 958 O ARG A 52 0.948 -4.067 -9.774 1.00 1.02 O ATOM 959 CB ARG A 52 -0.077 -3.409 -6.834 1.00 0.98 C ATOM 960 CG ARG A 52 -1.205 -2.608 -7.533 1.00 1.20 C ATOM 961 CD ARG A 52 -2.506 -3.370 -7.862 1.00 1.93 C ATOM 962 NE ARG A 52 -3.523 -2.476 -8.466 1.00 2.06 N ATOM 963 CZ ARG A 52 -4.515 -2.828 -9.311 1.00 3.08 C ATOM 964 NH1 ARG A 52 -4.685 -4.109 -9.651 1.00 4.12 N ATOM 965 NH2 ARG A 52 -5.343 -1.916 -9.828 1.00 3.56 N ATOM 0 H ARG A 52 1.564 -4.659 -5.620 1.00 1.25 H new ATOM 0 HA ARG A 52 -0.256 -5.281 -7.821 1.00 0.93 H new ATOM 0 HB2 ARG A 52 -0.470 -3.717 -5.865 1.00 0.98 H new ATOM 0 HB3 ARG A 52 0.731 -2.703 -6.641 1.00 0.98 H new ATOM 0 HG2 ARG A 52 -1.461 -1.759 -6.899 1.00 1.20 H new ATOM 0 HG3 ARG A 52 -0.806 -2.202 -8.463 1.00 1.20 H new ATOM 0 HD2 ARG A 52 -2.286 -4.188 -8.548 1.00 1.93 H new ATOM 0 HD3 ARG A 52 -2.907 -3.816 -6.952 1.00 1.93 H new ATOM 0 HE ARG A 52 -3.467 -1.489 -8.216 1.00 2.06 H new ATOM 0 HH11 ARG A 52 -4.064 -4.824 -9.272 1.00 4.12 H new ATOM 0 HH12 ARG A 52 -5.436 -4.372 -10.290 1.00 4.12 H new ATOM 0 HH21 ARG A 52 -5.232 -0.931 -9.586 1.00 3.56 H new ATOM 0 HH22 ARG A 52 -6.086 -2.204 -10.465 1.00 3.56 H new ATOM 979 N ARG A 53 2.795 -4.634 -8.573 1.00 1.63 N ATOM 980 CA ARG A 53 3.996 -3.763 -8.415 1.00 0.91 C ATOM 981 C ARG A 53 5.205 -4.686 -8.782 1.00 1.31 C ATOM 982 O ARG A 53 5.838 -4.495 -9.821 1.00 1.39 O ATOM 983 CB ARG A 53 4.131 -3.237 -6.958 1.00 1.39 C ATOM 984 CG ARG A 53 5.170 -2.106 -6.762 1.00 1.86 C ATOM 985 CD ARG A 53 6.540 -2.490 -6.157 1.00 1.41 C ATOM 986 NE ARG A 53 7.295 -3.503 -6.909 1.00 2.05 N ATOM 987 CZ ARG A 53 7.782 -3.348 -8.148 1.00 3.55 C ATOM 988 NH1 ARG A 53 7.635 -2.179 -8.782 1.00 4.35 N ATOM 989 NH2 ARG A 53 8.335 -4.394 -8.769 1.00 5.03 N ATOM 0 H ARG A 53 3.140 -5.593 -8.528 1.00 1.63 H new ATOM 0 HA ARG A 53 3.938 -2.877 -9.048 1.00 0.91 H new ATOM 0 HB2 ARG A 53 3.157 -2.876 -6.627 1.00 1.39 H new ATOM 0 HB3 ARG A 53 4.399 -4.072 -6.310 1.00 1.39 H new ATOM 0 HG2 ARG A 53 5.349 -1.642 -7.732 1.00 1.86 H new ATOM 0 HG3 ARG A 53 4.722 -1.345 -6.123 1.00 1.86 H new ATOM 0 HD2 ARG A 53 7.150 -1.590 -6.079 1.00 1.41 H new ATOM 0 HD3 ARG A 53 6.381 -2.857 -5.143 1.00 1.41 H new ATOM 0 HE ARG A 53 7.462 -4.398 -6.450 1.00 2.05 H new ATOM 0 HH11 ARG A 53 7.153 -1.407 -8.322 1.00 4.35 H new ATOM 0 HH12 ARG A 53 8.005 -2.060 -9.725 1.00 4.35 H new ATOM 0 HH21 ARG A 53 8.383 -5.298 -8.300 1.00 5.03 H new ATOM 0 HH22 ARG A 53 8.709 -4.288 -9.712 1.00 5.03 H new ATOM 1003 N MET A 54 5.171 -5.857 -8.113 1.00 1.65 N ATOM 1004 CA MET A 54 5.282 -7.137 -8.809 1.00 1.72 C ATOM 1005 C MET A 54 4.383 -7.263 -10.058 1.00 1.50 C ATOM 1006 O MET A 54 4.992 -7.458 -11.112 1.00 1.61 O ATOM 1007 CB MET A 54 5.176 -8.354 -7.879 1.00 2.15 C ATOM 1008 CG MET A 54 4.555 -9.564 -8.600 1.00 2.08 C ATOM 1009 SD MET A 54 4.729 -11.180 -7.823 1.00 2.45 S ATOM 1010 CE MET A 54 6.468 -11.508 -8.182 1.00 4.46 C ATOM 0 H MET A 54 5.068 -5.934 -7.101 1.00 1.65 H new ATOM 0 HA MET A 54 6.302 -7.139 -9.192 1.00 1.72 H new ATOM 0 HB2 MET A 54 6.167 -8.618 -7.510 1.00 2.15 H new ATOM 0 HB3 MET A 54 4.570 -8.097 -7.010 1.00 2.15 H new ATOM 0 HG2 MET A 54 3.491 -9.367 -8.730 1.00 2.08 H new ATOM 0 HG3 MET A 54 4.993 -9.622 -9.597 1.00 2.08 H new ATOM 0 HE1 MET A 54 6.734 -12.500 -7.816 1.00 4.46 H new ATOM 0 HE2 MET A 54 6.632 -11.462 -9.259 1.00 4.46 H new ATOM 0 HE3 MET A 54 7.089 -10.760 -7.688 1.00 4.46 H new ATOM 1020 N LYS A 55 3.079 -7.061 -10.114 1.00 1.38 N ATOM 1021 CA LYS A 55 2.393 -7.082 -11.403 1.00 1.58 C ATOM 1022 C LYS A 55 2.711 -5.890 -12.307 1.00 1.22 C ATOM 1023 O LYS A 55 2.964 -6.090 -13.491 1.00 1.32 O ATOM 1024 CB LYS A 55 0.897 -7.305 -11.179 1.00 1.87 C ATOM 1025 CG LYS A 55 0.235 -7.793 -12.474 1.00 2.42 C ATOM 1026 CD LYS A 55 -0.702 -8.986 -12.237 1.00 2.87 C ATOM 1027 CE LYS A 55 0.015 -10.211 -11.632 1.00 4.58 C ATOM 1028 NZ LYS A 55 -0.498 -10.565 -10.288 1.00 5.29 N ATOM 0 H LYS A 55 2.482 -6.884 -9.306 1.00 1.38 H new ATOM 0 HA LYS A 55 2.784 -7.925 -11.973 1.00 1.58 H new ATOM 0 HB2 LYS A 55 0.746 -8.037 -10.386 1.00 1.87 H new ATOM 0 HB3 LYS A 55 0.429 -6.377 -10.850 1.00 1.87 H new ATOM 0 HG2 LYS A 55 -0.329 -6.975 -12.922 1.00 2.42 H new ATOM 0 HG3 LYS A 55 1.007 -8.077 -13.189 1.00 2.42 H new ATOM 0 HD2 LYS A 55 -1.509 -8.680 -11.571 1.00 2.87 H new ATOM 0 HD3 LYS A 55 -1.161 -9.273 -13.183 1.00 2.87 H new ATOM 0 HE2 LYS A 55 -0.106 -11.064 -12.299 1.00 4.58 H new ATOM 0 HE3 LYS A 55 1.084 -10.006 -11.567 1.00 4.58 H new ATOM 0 HZ1 LYS A 55 0.017 -11.394 -9.927 1.00 5.29 H new ATOM 0 HZ2 LYS A 55 -0.359 -9.763 -9.641 1.00 5.29 H new ATOM 0 HZ3 LYS A 55 -1.512 -10.788 -10.351 1.00 5.29 H new ATOM 1042 N TRP A 56 2.733 -4.666 -11.787 1.00 0.83 N ATOM 1043 CA TRP A 56 3.198 -3.496 -12.508 1.00 0.67 C ATOM 1044 C TRP A 56 4.491 -3.759 -13.314 1.00 0.84 C ATOM 1045 O TRP A 56 4.454 -3.693 -14.540 1.00 0.91 O ATOM 1046 CB TRP A 56 3.280 -2.313 -11.538 1.00 0.74 C ATOM 1047 CG TRP A 56 2.852 -0.978 -12.054 1.00 1.13 C ATOM 1048 CD1 TRP A 56 1.599 -0.573 -12.358 1.00 1.44 C ATOM 1049 CD2 TRP A 56 3.735 0.123 -12.440 1.00 1.46 C ATOM 1050 NE1 TRP A 56 1.651 0.700 -12.887 1.00 1.84 N ATOM 1051 CE2 TRP A 56 2.939 1.173 -12.977 1.00 1.85 C ATOM 1052 CE3 TRP A 56 5.133 0.330 -12.417 1.00 1.64 C ATOM 1053 CZ2 TRP A 56 3.491 2.369 -13.457 1.00 2.25 C ATOM 1054 CZ3 TRP A 56 5.699 1.532 -12.884 1.00 2.08 C ATOM 1055 CH2 TRP A 56 4.880 2.554 -13.392 1.00 2.32 C ATOM 0 H TRP A 56 2.422 -4.461 -10.837 1.00 0.83 H new ATOM 0 HA TRP A 56 2.475 -3.236 -13.281 1.00 0.67 H new ATOM 0 HB2 TRP A 56 2.672 -2.549 -10.665 1.00 0.74 H new ATOM 0 HB3 TRP A 56 4.311 -2.228 -11.195 1.00 0.74 H new ATOM 0 HD1 TRP A 56 0.700 -1.153 -12.210 1.00 1.44 H new ATOM 0 HE1 TRP A 56 0.829 1.229 -13.178 1.00 1.84 H new ATOM 0 HE3 TRP A 56 5.778 -0.447 -12.035 1.00 1.64 H new ATOM 0 HZ2 TRP A 56 2.855 3.138 -13.871 1.00 2.25 H new ATOM 0 HZ3 TRP A 56 6.770 1.669 -12.851 1.00 2.08 H new ATOM 0 HH2 TRP A 56 5.319 3.480 -13.732 1.00 2.32 H new