USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 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 Single : A 9 THR OG1 : rot -21:sc= 0.495 USER MOD Single : A 11 TYR OH : rot -88:sc= 1.27 USER MOD Single : A 12 GLN : amide:sc= -0.573 X(o=-0.57,f=-0.69) USER MOD Single : A 13 THR OG1 : rot 62:sc= 0.495 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -2.64 K(o=-2.6,f=0.057) USER MOD Single : A 25 TYR OH : rot 180:sc= 0.721 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= -0.109 K(o=-0.11,f=-1) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00589 USER MOD Single : A 44 GLN : amide:sc= -0.383 K(o=-0.38,f=-1.7) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0265 X(o=-0.027,f=-0.25) USER MOD Single : A 54 MET CE :methyl -145:sc= 0 (180deg=-0.00475) USER MOD Single : A 55 LYS NZ :NH3+ -168:sc=-0.00119 (180deg=-0.105) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -11.437 -2.399 2.548 1.00 0.92 N ATOM 172 CA THR A 9 -12.342 -1.290 2.358 1.00 0.84 C ATOM 173 C THR A 9 -12.002 -0.533 1.068 1.00 0.74 C ATOM 174 O THR A 9 -10.840 -0.339 0.701 1.00 0.72 O ATOM 175 CB THR A 9 -12.298 -0.421 3.624 1.00 0.83 C ATOM 176 OG1 THR A 9 -10.979 -0.419 4.132 1.00 1.90 O ATOM 177 CG2 THR A 9 -13.194 -1.025 4.710 1.00 1.65 C ATOM 0 HA THR A 9 -13.369 -1.631 2.224 1.00 0.84 H new ATOM 0 HB THR A 9 -12.633 0.584 3.368 1.00 0.83 H new ATOM 0 HG1 THR A 9 -10.494 -1.198 3.787 1.00 1.90 H new ATOM 0 HG21 THR A 9 -13.155 -0.401 5.603 1.00 1.65 H new ATOM 0 HG22 THR A 9 -14.221 -1.076 4.348 1.00 1.65 H new ATOM 0 HG23 THR A 9 -12.845 -2.028 4.953 1.00 1.65 H new ATOM 185 N ARG A 10 -13.045 -0.131 0.342 1.00 0.72 N ATOM 186 CA ARG A 10 -12.922 0.476 -0.976 1.00 0.65 C ATOM 187 C ARG A 10 -12.046 1.732 -0.885 1.00 0.60 C ATOM 188 O ARG A 10 -11.093 1.893 -1.639 1.00 0.60 O ATOM 189 CB ARG A 10 -14.341 0.757 -1.509 1.00 0.72 C ATOM 190 CG ARG A 10 -14.537 0.373 -2.983 1.00 1.24 C ATOM 191 CD ARG A 10 -14.021 1.439 -3.957 1.00 1.47 C ATOM 192 NE ARG A 10 -14.662 2.750 -3.748 1.00 2.17 N ATOM 193 CZ ARG A 10 -15.937 3.060 -4.038 1.00 3.47 C ATOM 194 NH1 ARG A 10 -16.735 2.150 -4.607 1.00 4.10 N ATOM 195 NH2 ARG A 10 -16.411 4.277 -3.748 1.00 4.60 N ATOM 0 H ARG A 10 -14.010 -0.221 0.660 1.00 0.72 H new ATOM 0 HA ARG A 10 -12.427 -0.191 -1.682 1.00 0.65 H new ATOM 0 HB2 ARG A 10 -15.062 0.210 -0.902 1.00 0.72 H new ATOM 0 HB3 ARG A 10 -14.561 1.818 -1.387 1.00 0.72 H new ATOM 0 HG2 ARG A 10 -14.023 -0.568 -3.178 1.00 1.24 H new ATOM 0 HG3 ARG A 10 -15.597 0.202 -3.170 1.00 1.24 H new ATOM 0 HD2 ARG A 10 -12.942 1.542 -3.840 1.00 1.47 H new ATOM 0 HD3 ARG A 10 -14.200 1.109 -4.980 1.00 1.47 H new ATOM 0 HE ARG A 10 -14.085 3.489 -3.347 1.00 2.17 H new ATOM 0 HH11 ARG A 10 -16.376 1.220 -4.821 1.00 4.10 H new ATOM 0 HH12 ARG A 10 -17.703 2.386 -4.827 1.00 4.10 H new ATOM 0 HH21 ARG A 10 -15.805 4.969 -3.307 1.00 4.60 H new ATOM 0 HH22 ARG A 10 -17.379 4.513 -3.968 1.00 4.60 H new ATOM 209 N TYR A 11 -12.372 2.601 0.076 1.00 0.61 N ATOM 210 CA TYR A 11 -11.636 3.819 0.398 1.00 0.61 C ATOM 211 C TYR A 11 -10.152 3.521 0.643 1.00 0.57 C ATOM 212 O TYR A 11 -9.290 4.137 0.023 1.00 0.58 O ATOM 213 CB TYR A 11 -12.309 4.470 1.615 1.00 0.68 C ATOM 214 CG TYR A 11 -11.621 5.704 2.164 1.00 0.72 C ATOM 215 CD1 TYR A 11 -11.514 6.862 1.372 1.00 1.71 C ATOM 216 CD2 TYR A 11 -11.122 5.712 3.481 1.00 1.64 C ATOM 217 CE1 TYR A 11 -10.870 8.004 1.876 1.00 1.74 C ATOM 218 CE2 TYR A 11 -10.495 6.861 3.991 1.00 1.68 C ATOM 219 CZ TYR A 11 -10.322 7.986 3.169 1.00 0.85 C ATOM 220 OH TYR A 11 -9.482 8.985 3.553 1.00 0.88 O ATOM 0 H TYR A 11 -13.189 2.467 0.672 1.00 0.61 H new ATOM 0 HA TYR A 11 -11.665 4.513 -0.442 1.00 0.61 H new ATOM 0 HB2 TYR A 11 -13.330 4.737 1.343 1.00 0.68 H new ATOM 0 HB3 TYR A 11 -12.374 3.728 2.411 1.00 0.68 H new ATOM 0 HD1 TYR A 11 -11.928 6.873 0.375 1.00 1.71 H new ATOM 0 HD2 TYR A 11 -11.222 4.833 4.100 1.00 1.64 H new ATOM 0 HE1 TYR A 11 -10.796 8.895 1.270 1.00 1.74 H new ATOM 0 HE2 TYR A 11 -10.147 6.879 5.013 1.00 1.68 H new ATOM 0 HH TYR A 11 -8.562 8.751 3.310 1.00 0.88 H new ATOM 230 N GLN A 12 -9.859 2.542 1.501 1.00 0.55 N ATOM 231 CA GLN A 12 -8.506 2.123 1.816 1.00 0.53 C ATOM 232 C GLN A 12 -7.769 1.735 0.533 1.00 0.49 C ATOM 233 O GLN A 12 -6.640 2.166 0.295 1.00 0.44 O ATOM 234 CB GLN A 12 -8.628 0.962 2.806 1.00 0.57 C ATOM 235 CG GLN A 12 -7.305 0.480 3.376 1.00 0.82 C ATOM 236 CD GLN A 12 -7.573 -0.553 4.466 1.00 1.00 C ATOM 237 OE1 GLN A 12 -7.654 -0.223 5.642 1.00 2.24 O ATOM 238 NE2 GLN A 12 -7.733 -1.816 4.086 1.00 1.41 N ATOM 0 H GLN A 12 -10.573 2.013 2.002 1.00 0.55 H new ATOM 0 HA GLN A 12 -7.920 2.923 2.268 1.00 0.53 H new ATOM 0 HB2 GLN A 12 -9.274 1.269 3.629 1.00 0.57 H new ATOM 0 HB3 GLN A 12 -9.121 0.127 2.308 1.00 0.57 H new ATOM 0 HG2 GLN A 12 -6.693 0.043 2.587 1.00 0.82 H new ATOM 0 HG3 GLN A 12 -6.744 1.320 3.785 1.00 0.82 H new ATOM 0 HE21 GLN A 12 -7.661 -2.065 3.099 1.00 1.41 H new ATOM 0 HE22 GLN A 12 -7.928 -2.537 4.781 1.00 1.41 H new ATOM 247 N THR A 13 -8.428 0.935 -0.310 1.00 0.55 N ATOM 248 CA THR A 13 -7.869 0.556 -1.600 1.00 0.56 C ATOM 249 C THR A 13 -7.590 1.812 -2.444 1.00 0.53 C ATOM 250 O THR A 13 -6.475 1.969 -2.929 1.00 0.54 O ATOM 251 CB THR A 13 -8.764 -0.467 -2.328 1.00 0.65 C ATOM 252 OG1 THR A 13 -9.400 -1.379 -1.443 1.00 1.29 O ATOM 253 CG2 THR A 13 -7.893 -1.318 -3.251 1.00 0.74 C ATOM 0 H THR A 13 -9.349 0.540 -0.118 1.00 0.55 H new ATOM 0 HA THR A 13 -6.916 0.053 -1.436 1.00 0.56 H new ATOM 0 HB THR A 13 -9.522 0.110 -2.857 1.00 0.65 H new ATOM 0 HG1 THR A 13 -9.993 -0.887 -0.837 1.00 1.29 H new ATOM 0 HG21 THR A 13 -8.516 -2.045 -3.771 1.00 0.74 H new ATOM 0 HG22 THR A 13 -7.400 -0.675 -3.980 1.00 0.74 H new ATOM 0 HG23 THR A 13 -7.141 -1.841 -2.661 1.00 0.74 H new ATOM 261 N LEU A 14 -8.554 2.737 -2.560 1.00 0.55 N ATOM 262 CA LEU A 14 -8.374 4.009 -3.266 1.00 0.57 C ATOM 263 C LEU A 14 -7.126 4.744 -2.781 1.00 0.55 C ATOM 264 O LEU A 14 -6.299 5.164 -3.591 1.00 0.59 O ATOM 265 CB LEU A 14 -9.592 4.931 -3.080 1.00 0.62 C ATOM 266 CG LEU A 14 -10.518 4.968 -4.301 1.00 0.71 C ATOM 267 CD1 LEU A 14 -11.557 3.854 -4.188 1.00 0.77 C ATOM 268 CD2 LEU A 14 -11.210 6.330 -4.378 1.00 0.78 C ATOM 0 H LEU A 14 -9.486 2.620 -2.163 1.00 0.55 H new ATOM 0 HA LEU A 14 -8.262 3.765 -4.322 1.00 0.57 H new ATOM 0 HB2 LEU A 14 -10.161 4.599 -2.212 1.00 0.62 H new ATOM 0 HB3 LEU A 14 -9.244 5.942 -2.866 1.00 0.62 H new ATOM 0 HG LEU A 14 -9.933 4.816 -5.208 1.00 0.71 H new ATOM 0 HD11 LEU A 14 -12.215 3.881 -5.056 1.00 0.77 H new ATOM 0 HD12 LEU A 14 -11.052 2.889 -4.145 1.00 0.77 H new ATOM 0 HD13 LEU A 14 -12.146 3.996 -3.282 1.00 0.77 H new ATOM 0 HD21 LEU A 14 -11.868 6.355 -5.247 1.00 0.78 H new ATOM 0 HD22 LEU A 14 -11.796 6.492 -3.474 1.00 0.78 H new ATOM 0 HD23 LEU A 14 -10.459 7.115 -4.469 1.00 0.78 H new ATOM 280 N GLU A 15 -7.006 4.930 -1.465 1.00 0.51 N ATOM 281 CA GLU A 15 -5.847 5.573 -0.877 1.00 0.51 C ATOM 282 C GLU A 15 -4.583 4.831 -1.305 1.00 0.47 C ATOM 283 O GLU A 15 -3.604 5.471 -1.677 1.00 0.51 O ATOM 284 CB GLU A 15 -6.004 5.643 0.644 1.00 0.58 C ATOM 285 CG GLU A 15 -7.156 6.595 1.001 1.00 0.69 C ATOM 286 CD GLU A 15 -7.517 6.521 2.474 1.00 1.94 C ATOM 287 OE1 GLU A 15 -7.973 5.436 2.890 1.00 3.30 O ATOM 288 OE2 GLU A 15 -7.352 7.559 3.153 1.00 2.71 O ATOM 0 H GLU A 15 -7.710 4.638 -0.787 1.00 0.51 H new ATOM 0 HA GLU A 15 -5.761 6.599 -1.234 1.00 0.51 H new ATOM 0 HB2 GLU A 15 -6.203 4.649 1.045 1.00 0.58 H new ATOM 0 HB3 GLU A 15 -5.077 5.991 1.100 1.00 0.58 H new ATOM 0 HG2 GLU A 15 -6.874 7.617 0.747 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -8.031 6.347 0.400 1.00 0.69 H new ATOM 295 N LEU A 16 -4.607 3.496 -1.292 1.00 0.44 N ATOM 296 CA LEU A 16 -3.428 2.709 -1.605 1.00 0.47 C ATOM 297 C LEU A 16 -3.083 2.842 -3.095 1.00 0.52 C ATOM 298 O LEU A 16 -1.912 2.916 -3.460 1.00 0.54 O ATOM 299 CB LEU A 16 -3.645 1.257 -1.160 1.00 0.47 C ATOM 300 CG LEU A 16 -3.197 0.970 0.282 1.00 0.45 C ATOM 301 CD1 LEU A 16 -3.609 -0.451 0.670 1.00 0.42 C ATOM 302 CD2 LEU A 16 -1.701 1.171 0.505 1.00 0.54 C ATOM 0 H LEU A 16 -5.434 2.944 -1.067 1.00 0.44 H new ATOM 0 HA LEU A 16 -2.565 3.085 -1.055 1.00 0.47 H new ATOM 0 HB2 LEU A 16 -4.703 1.013 -1.256 1.00 0.47 H new ATOM 0 HB3 LEU A 16 -3.103 0.596 -1.836 1.00 0.47 H new ATOM 0 HG LEU A 16 -3.696 1.697 0.923 1.00 0.45 H new ATOM 0 HD11 LEU A 16 -3.292 -0.655 1.693 1.00 0.42 H new ATOM 0 HD12 LEU A 16 -4.692 -0.548 0.600 1.00 0.42 H new ATOM 0 HD13 LEU A 16 -3.137 -1.164 -0.006 1.00 0.42 H new ATOM 0 HD21 LEU A 16 -1.455 0.951 1.544 1.00 0.54 H new ATOM 0 HD22 LEU A 16 -1.142 0.502 -0.150 1.00 0.54 H new ATOM 0 HD23 LEU A 16 -1.435 2.204 0.280 1.00 0.54 H new ATOM 314 N GLU A 17 -4.094 2.913 -3.962 1.00 0.55 N ATOM 315 CA GLU A 17 -3.937 3.182 -5.383 1.00 0.61 C ATOM 316 C GLU A 17 -3.306 4.557 -5.609 1.00 0.61 C ATOM 317 O GLU A 17 -2.258 4.657 -6.250 1.00 0.58 O ATOM 318 CB GLU A 17 -5.300 3.048 -6.089 1.00 0.70 C ATOM 319 CG GLU A 17 -5.468 1.701 -6.823 1.00 1.04 C ATOM 320 CD GLU A 17 -6.521 0.773 -6.227 1.00 2.53 C ATOM 321 OE1 GLU A 17 -7.555 1.284 -5.744 1.00 3.72 O ATOM 322 OE2 GLU A 17 -6.284 -0.449 -6.333 1.00 3.49 O ATOM 0 H GLU A 17 -5.066 2.781 -3.684 1.00 0.55 H new ATOM 0 HA GLU A 17 -3.258 2.448 -5.817 1.00 0.61 H new ATOM 0 HB2 GLU A 17 -6.097 3.156 -5.353 1.00 0.70 H new ATOM 0 HB3 GLU A 17 -5.414 3.862 -6.805 1.00 0.70 H new ATOM 0 HG2 GLU A 17 -5.727 1.900 -7.863 1.00 1.04 H new ATOM 0 HG3 GLU A 17 -4.509 1.184 -6.827 1.00 1.04 H new ATOM 329 N LYS A 18 -3.938 5.618 -5.100 1.00 0.71 N ATOM 330 CA LYS A 18 -3.418 6.976 -5.217 1.00 0.77 C ATOM 331 C LYS A 18 -1.991 7.037 -4.678 1.00 0.76 C ATOM 332 O LYS A 18 -1.110 7.626 -5.304 1.00 0.81 O ATOM 333 CB LYS A 18 -4.357 7.962 -4.505 1.00 0.87 C ATOM 334 CG LYS A 18 -3.722 9.354 -4.332 1.00 0.95 C ATOM 335 CD LYS A 18 -4.711 10.414 -3.821 1.00 1.75 C ATOM 336 CE LYS A 18 -5.915 10.614 -4.755 1.00 2.63 C ATOM 337 NZ LYS A 18 -6.716 11.800 -4.386 1.00 3.51 N ATOM 0 H LYS A 18 -4.823 5.556 -4.597 1.00 0.71 H new ATOM 0 HA LYS A 18 -3.380 7.268 -6.267 1.00 0.77 H new ATOM 0 HB2 LYS A 18 -5.282 8.055 -5.075 1.00 0.87 H new ATOM 0 HB3 LYS A 18 -4.624 7.563 -3.526 1.00 0.87 H new ATOM 0 HG2 LYS A 18 -2.887 9.281 -3.636 1.00 0.95 H new ATOM 0 HG3 LYS A 18 -3.312 9.680 -5.288 1.00 0.95 H new ATOM 0 HD2 LYS A 18 -5.069 10.122 -2.834 1.00 1.75 H new ATOM 0 HD3 LYS A 18 -4.188 11.363 -3.703 1.00 1.75 H new ATOM 0 HE2 LYS A 18 -5.563 10.720 -5.781 1.00 2.63 H new ATOM 0 HE3 LYS A 18 -6.547 9.727 -4.725 1.00 2.63 H new ATOM 0 HZ1 LYS A 18 -7.517 11.896 -5.042 1.00 3.51 H new ATOM 0 HZ2 LYS A 18 -7.075 11.689 -3.416 1.00 3.51 H new ATOM 0 HZ3 LYS A 18 -6.121 12.651 -4.440 1.00 3.51 H new ATOM 351 N GLU A 19 -1.763 6.426 -3.517 1.00 0.76 N ATOM 352 CA GLU A 19 -0.441 6.327 -2.947 1.00 0.77 C ATOM 353 C GLU A 19 0.517 5.680 -3.944 1.00 0.80 C ATOM 354 O GLU A 19 1.518 6.290 -4.294 1.00 1.00 O ATOM 355 CB GLU A 19 -0.485 5.553 -1.633 1.00 0.90 C ATOM 356 CG GLU A 19 0.950 5.342 -1.160 1.00 1.61 C ATOM 357 CD GLU A 19 0.991 4.612 0.152 1.00 2.29 C ATOM 358 OE1 GLU A 19 0.267 3.609 0.296 1.00 3.49 O ATOM 359 OE2 GLU A 19 1.790 5.089 0.977 1.00 2.74 O ATOM 0 H GLU A 19 -2.494 5.990 -2.954 1.00 0.76 H new ATOM 0 HA GLU A 19 -0.072 7.329 -2.730 1.00 0.77 H new ATOM 0 HB2 GLU A 19 -1.055 6.104 -0.885 1.00 0.90 H new ATOM 0 HB3 GLU A 19 -0.985 4.594 -1.772 1.00 0.90 H new ATOM 0 HG2 GLU A 19 1.503 4.777 -1.910 1.00 1.61 H new ATOM 0 HG3 GLU A 19 1.447 6.307 -1.057 1.00 1.61 H new ATOM 366 N PHE A 20 0.234 4.457 -4.396 1.00 0.62 N ATOM 367 CA PHE A 20 1.113 3.737 -5.310 1.00 0.57 C ATOM 368 C PHE A 20 1.414 4.587 -6.549 1.00 0.61 C ATOM 369 O PHE A 20 2.553 4.643 -7.011 1.00 0.66 O ATOM 370 CB PHE A 20 0.494 2.381 -5.666 1.00 0.53 C ATOM 371 CG PHE A 20 1.395 1.476 -6.490 1.00 0.53 C ATOM 372 CD1 PHE A 20 2.419 0.755 -5.854 1.00 1.51 C ATOM 373 CD2 PHE A 20 1.204 1.333 -7.877 1.00 1.74 C ATOM 374 CE1 PHE A 20 3.234 -0.123 -6.586 1.00 1.64 C ATOM 375 CE2 PHE A 20 2.003 0.434 -8.607 1.00 1.73 C ATOM 376 CZ PHE A 20 3.007 -0.308 -7.959 1.00 0.81 C ATOM 0 H PHE A 20 -0.608 3.942 -4.138 1.00 0.62 H new ATOM 0 HA PHE A 20 2.068 3.544 -4.822 1.00 0.57 H new ATOM 0 HB2 PHE A 20 0.226 1.865 -4.744 1.00 0.53 H new ATOM 0 HB3 PHE A 20 -0.431 2.551 -6.217 1.00 0.53 H new ATOM 0 HD1 PHE A 20 2.581 0.877 -4.793 1.00 1.51 H new ATOM 0 HD2 PHE A 20 0.445 1.913 -8.381 1.00 1.74 H new ATOM 0 HE1 PHE A 20 4.034 -0.655 -6.094 1.00 1.64 H new ATOM 0 HE2 PHE A 20 1.845 0.313 -9.669 1.00 1.73 H new ATOM 0 HZ PHE A 20 3.601 -1.018 -8.516 1.00 0.81 H new ATOM 386 N HIS A 21 0.392 5.277 -7.065 1.00 0.63 N ATOM 387 CA HIS A 21 0.521 6.209 -8.177 1.00 0.72 C ATOM 388 C HIS A 21 1.397 7.423 -7.829 1.00 0.81 C ATOM 389 O HIS A 21 2.060 7.971 -8.707 1.00 0.91 O ATOM 390 CB HIS A 21 -0.876 6.641 -8.634 1.00 0.76 C ATOM 391 CG HIS A 21 -0.848 7.585 -9.806 1.00 1.57 C ATOM 392 ND1 HIS A 21 -0.982 8.953 -9.743 1.00 2.98 N ATOM 393 CD2 HIS A 21 -0.593 7.252 -11.109 1.00 2.77 C ATOM 394 CE1 HIS A 21 -0.829 9.430 -10.990 1.00 3.58 C ATOM 395 NE2 HIS A 21 -0.595 8.431 -11.859 1.00 3.55 N ATOM 0 H HIS A 21 -0.562 5.198 -6.712 1.00 0.63 H new ATOM 0 HA HIS A 21 1.030 5.698 -8.994 1.00 0.72 H new ATOM 0 HB2 HIS A 21 -1.454 5.756 -8.901 1.00 0.76 H new ATOM 0 HB3 HIS A 21 -1.392 7.120 -7.802 1.00 0.76 H new ATOM 0 HD2 HIS A 21 -0.421 6.256 -11.489 1.00 2.77 H new ATOM 0 HE1 HIS A 21 -0.886 10.475 -11.258 1.00 3.58 H new ATOM 0 HE2 HIS A 21 -0.448 8.517 -12.865 1.00 3.55 H new ATOM 403 N PHE A 22 1.441 7.825 -6.555 1.00 0.80 N ATOM 404 CA PHE A 22 2.276 8.923 -6.081 1.00 0.86 C ATOM 405 C PHE A 22 3.719 8.462 -5.869 1.00 0.87 C ATOM 406 O PHE A 22 4.660 9.135 -6.284 1.00 1.05 O ATOM 407 CB PHE A 22 1.676 9.503 -4.790 1.00 0.90 C ATOM 408 CG PHE A 22 2.664 10.277 -3.942 1.00 0.94 C ATOM 409 CD1 PHE A 22 3.278 11.423 -4.482 1.00 2.09 C ATOM 410 CD2 PHE A 22 3.050 9.807 -2.674 1.00 2.27 C ATOM 411 CE1 PHE A 22 4.311 12.067 -3.783 1.00 2.04 C ATOM 412 CE2 PHE A 22 4.073 10.462 -1.967 1.00 2.31 C ATOM 413 CZ PHE A 22 4.716 11.581 -2.527 1.00 0.92 C ATOM 0 H PHE A 22 0.888 7.388 -5.817 1.00 0.80 H new ATOM 0 HA PHE A 22 2.298 9.707 -6.838 1.00 0.86 H new ATOM 0 HB2 PHE A 22 0.845 10.159 -5.051 1.00 0.90 H new ATOM 0 HB3 PHE A 22 1.264 8.688 -4.195 1.00 0.90 H new ATOM 0 HD1 PHE A 22 2.953 11.808 -5.437 1.00 2.09 H new ATOM 0 HD2 PHE A 22 2.562 8.945 -2.245 1.00 2.27 H new ATOM 0 HE1 PHE A 22 4.794 12.934 -4.209 1.00 2.04 H new ATOM 0 HE2 PHE A 22 4.366 10.105 -0.991 1.00 2.31 H new ATOM 0 HZ PHE A 22 5.520 12.066 -1.993 1.00 0.92 H new ATOM 423 N ASN A 23 3.897 7.316 -5.232 1.00 0.80 N ATOM 424 CA ASN A 23 5.154 6.763 -4.816 1.00 0.84 C ATOM 425 C ASN A 23 5.002 5.239 -4.782 1.00 0.91 C ATOM 426 O ASN A 23 4.283 4.689 -3.953 1.00 1.01 O ATOM 427 CB ASN A 23 5.513 7.344 -3.435 1.00 1.00 C ATOM 428 CG ASN A 23 6.994 7.242 -3.090 1.00 1.66 C ATOM 429 OD1 ASN A 23 7.468 7.863 -2.147 1.00 2.66 O ATOM 430 ND2 ASN A 23 7.726 6.405 -3.815 1.00 3.20 N ATOM 0 H ASN A 23 3.110 6.717 -4.981 1.00 0.80 H new ATOM 0 HA ASN A 23 5.963 7.016 -5.501 1.00 0.84 H new ATOM 0 HB2 ASN A 23 5.214 8.392 -3.403 1.00 1.00 H new ATOM 0 HB3 ASN A 23 4.935 6.824 -2.671 1.00 1.00 H new ATOM 0 HD21 ASN A 23 8.712 6.265 -3.592 1.00 3.20 H new ATOM 0 HD22 ASN A 23 7.303 5.902 -4.595 1.00 3.20 H new ATOM 437 N ARG A 24 5.760 4.550 -5.637 1.00 1.01 N ATOM 438 CA ARG A 24 5.791 3.097 -5.679 1.00 1.16 C ATOM 439 C ARG A 24 6.691 2.469 -4.604 1.00 1.08 C ATOM 440 O ARG A 24 6.551 1.268 -4.360 1.00 1.36 O ATOM 441 CB ARG A 24 6.262 2.645 -7.059 1.00 1.32 C ATOM 442 CG ARG A 24 5.215 2.920 -8.152 1.00 1.79 C ATOM 443 CD ARG A 24 5.752 2.754 -9.585 1.00 1.65 C ATOM 444 NE ARG A 24 7.030 2.025 -9.666 1.00 2.06 N ATOM 445 CZ ARG A 24 7.220 0.742 -9.329 1.00 3.44 C ATOM 446 NH1 ARG A 24 6.165 -0.013 -9.008 1.00 4.27 N ATOM 447 NH2 ARG A 24 8.457 0.235 -9.293 1.00 4.90 N ATOM 0 H ARG A 24 6.372 4.993 -6.322 1.00 1.01 H new ATOM 0 HA ARG A 24 4.776 2.755 -5.475 1.00 1.16 H new ATOM 0 HB2 ARG A 24 7.190 3.159 -7.310 1.00 1.32 H new ATOM 0 HB3 ARG A 24 6.485 1.578 -7.033 1.00 1.32 H new ATOM 0 HG2 ARG A 24 4.370 2.246 -8.010 1.00 1.79 H new ATOM 0 HG3 ARG A 24 4.836 3.935 -8.032 1.00 1.79 H new ATOM 0 HD2 ARG A 24 5.007 2.228 -10.182 1.00 1.65 H new ATOM 0 HD3 ARG A 24 5.879 3.741 -10.031 1.00 1.65 H new ATOM 0 HE ARG A 24 7.840 2.542 -10.008 1.00 2.06 H new ATOM 0 HH11 ARG A 24 5.228 0.389 -9.021 1.00 4.27 H new ATOM 0 HH12 ARG A 24 6.297 -0.991 -8.750 1.00 4.27 H new ATOM 0 HH21 ARG A 24 9.257 0.825 -9.522 1.00 4.90 H new ATOM 0 HH22 ARG A 24 8.601 -0.742 -9.036 1.00 4.90 H new ATOM 461 N TYR A 25 7.626 3.204 -3.983 1.00 0.80 N ATOM 462 CA TYR A 25 8.465 2.656 -2.916 1.00 0.72 C ATOM 463 C TYR A 25 7.895 3.137 -1.599 1.00 0.68 C ATOM 464 O TYR A 25 7.567 4.313 -1.467 1.00 0.66 O ATOM 465 CB TYR A 25 9.936 3.084 -3.025 1.00 1.00 C ATOM 466 CG TYR A 25 10.792 2.144 -3.852 1.00 1.32 C ATOM 467 CD1 TYR A 25 11.392 1.005 -3.291 1.00 1.69 C ATOM 468 CD2 TYR A 25 10.877 2.368 -5.239 1.00 2.50 C ATOM 469 CE1 TYR A 25 12.005 0.056 -4.128 1.00 1.86 C ATOM 470 CE2 TYR A 25 11.459 1.404 -6.074 1.00 2.71 C ATOM 471 CZ TYR A 25 12.038 0.254 -5.518 1.00 1.86 C ATOM 472 OH TYR A 25 12.212 -0.823 -6.337 1.00 2.11 O ATOM 0 H TYR A 25 7.817 4.181 -4.205 1.00 0.80 H new ATOM 0 HA TYR A 25 8.456 1.569 -2.995 1.00 0.72 H new ATOM 0 HB2 TYR A 25 9.982 4.081 -3.463 1.00 1.00 H new ATOM 0 HB3 TYR A 25 10.358 3.156 -2.023 1.00 1.00 H new ATOM 0 HD1 TYR A 25 11.383 0.859 -2.221 1.00 1.69 H new ATOM 0 HD2 TYR A 25 10.493 3.285 -5.661 1.00 2.50 H new ATOM 0 HE1 TYR A 25 12.452 -0.829 -3.700 1.00 1.86 H new ATOM 0 HE2 TYR A 25 11.461 1.547 -7.145 1.00 2.71 H new ATOM 0 HH TYR A 25 12.212 -0.527 -7.271 1.00 2.11 H new ATOM 482 N LEU A 26 7.817 2.226 -0.632 1.00 0.87 N ATOM 483 CA LEU A 26 7.556 2.574 0.746 1.00 0.93 C ATOM 484 C LEU A 26 8.851 2.446 1.533 1.00 0.83 C ATOM 485 O LEU A 26 9.759 1.712 1.146 1.00 1.18 O ATOM 486 CB LEU A 26 6.454 1.684 1.325 1.00 1.22 C ATOM 487 CG LEU A 26 5.076 1.918 0.684 1.00 1.46 C ATOM 488 CD1 LEU A 26 4.010 1.348 1.628 1.00 1.55 C ATOM 489 CD2 LEU A 26 4.777 3.402 0.446 1.00 1.57 C ATOM 0 H LEU A 26 7.935 1.225 -0.791 1.00 0.87 H new ATOM 0 HA LEU A 26 7.202 3.603 0.812 1.00 0.93 H new ATOM 0 HB2 LEU A 26 6.735 0.639 1.192 1.00 1.22 H new ATOM 0 HB3 LEU A 26 6.381 1.861 2.398 1.00 1.22 H new ATOM 0 HG LEU A 26 5.069 1.425 -0.288 1.00 1.46 H new ATOM 0 HD11 LEU A 26 3.021 1.502 1.195 1.00 1.55 H new ATOM 0 HD12 LEU A 26 4.182 0.281 1.770 1.00 1.55 H new ATOM 0 HD13 LEU A 26 4.068 1.856 2.591 1.00 1.55 H new ATOM 0 HD21 LEU A 26 3.792 3.506 -0.008 1.00 1.57 H new ATOM 0 HD22 LEU A 26 4.797 3.934 1.397 1.00 1.57 H new ATOM 0 HD23 LEU A 26 5.530 3.823 -0.221 1.00 1.57 H new ATOM 501 N THR A 27 8.907 3.181 2.639 1.00 0.84 N ATOM 502 CA THR A 27 10.027 3.255 3.558 1.00 0.87 C ATOM 503 C THR A 27 9.496 2.793 4.912 1.00 0.78 C ATOM 504 O THR A 27 8.282 2.784 5.102 1.00 0.66 O ATOM 505 CB THR A 27 10.548 4.705 3.629 1.00 1.13 C ATOM 506 OG1 THR A 27 10.097 5.489 2.540 1.00 2.06 O ATOM 507 CG2 THR A 27 12.075 4.732 3.603 1.00 0.82 C ATOM 0 H THR A 27 8.128 3.771 2.930 1.00 0.84 H new ATOM 0 HA THR A 27 10.861 2.630 3.238 1.00 0.87 H new ATOM 0 HB THR A 27 10.163 5.118 4.562 1.00 1.13 H new ATOM 0 HG1 THR A 27 10.448 6.400 2.625 1.00 2.06 H new ATOM 0 HG21 THR A 27 12.422 5.764 3.654 1.00 0.82 H new ATOM 0 HG22 THR A 27 12.463 4.176 4.457 1.00 0.82 H new ATOM 0 HG23 THR A 27 12.431 4.275 2.680 1.00 0.82 H new ATOM 515 N ARG A 28 10.373 2.425 5.848 1.00 0.95 N ATOM 516 CA ARG A 28 9.954 1.911 7.150 1.00 1.01 C ATOM 517 C ARG A 28 8.999 2.892 7.835 1.00 0.90 C ATOM 518 O ARG A 28 7.829 2.577 8.043 1.00 0.87 O ATOM 519 CB ARG A 28 11.192 1.608 8.005 1.00 1.25 C ATOM 520 CG ARG A 28 10.816 0.987 9.358 1.00 1.39 C ATOM 521 CD ARG A 28 12.065 0.678 10.194 1.00 2.05 C ATOM 522 NE ARG A 28 12.998 -0.222 9.495 1.00 3.50 N ATOM 523 CZ ARG A 28 12.852 -1.551 9.358 1.00 4.71 C ATOM 524 NH1 ARG A 28 11.801 -2.170 9.907 1.00 4.85 N ATOM 525 NH2 ARG A 28 13.755 -2.250 8.660 1.00 6.47 N ATOM 0 H ARG A 28 11.384 2.475 5.725 1.00 0.95 H new ATOM 0 HA ARG A 28 9.404 0.979 7.017 1.00 1.01 H new ATOM 0 HB2 ARG A 28 11.849 0.928 7.464 1.00 1.25 H new ATOM 0 HB3 ARG A 28 11.752 2.528 8.171 1.00 1.25 H new ATOM 0 HG2 ARG A 28 10.168 1.670 9.907 1.00 1.39 H new ATOM 0 HG3 ARG A 28 10.248 0.071 9.195 1.00 1.39 H new ATOM 0 HD2 ARG A 28 12.576 1.610 10.437 1.00 2.05 H new ATOM 0 HD3 ARG A 28 11.764 0.224 11.138 1.00 2.05 H new ATOM 0 HE ARG A 28 13.828 0.200 9.078 1.00 3.50 H new ATOM 0 HH11 ARG A 28 11.109 -1.633 10.430 1.00 4.85 H new ATOM 0 HH12 ARG A 28 11.691 -3.179 9.802 1.00 4.85 H new ATOM 0 HH21 ARG A 28 14.550 -1.774 8.234 1.00 6.47 H new ATOM 0 HH22 ARG A 28 13.648 -3.259 8.554 1.00 6.47 H new ATOM 539 N ARG A 29 9.499 4.088 8.169 1.00 0.88 N ATOM 540 CA ARG A 29 8.715 5.078 8.895 1.00 0.83 C ATOM 541 C ARG A 29 7.416 5.360 8.138 1.00 0.74 C ATOM 542 O ARG A 29 6.351 5.429 8.741 1.00 0.74 O ATOM 543 CB ARG A 29 9.524 6.369 9.121 1.00 0.87 C ATOM 544 CG ARG A 29 9.177 7.097 10.432 1.00 1.27 C ATOM 545 CD ARG A 29 7.672 7.323 10.639 1.00 1.94 C ATOM 546 NE ARG A 29 7.398 8.155 11.821 1.00 2.88 N ATOM 547 CZ ARG A 29 6.193 8.256 12.410 1.00 4.31 C ATOM 548 NH1 ARG A 29 5.141 7.612 11.893 1.00 5.14 N ATOM 549 NH2 ARG A 29 6.050 8.992 13.519 1.00 5.58 N ATOM 0 H ARG A 29 10.447 4.388 7.944 1.00 0.88 H new ATOM 0 HA ARG A 29 8.466 4.680 9.879 1.00 0.83 H new ATOM 0 HB2 ARG A 29 10.586 6.126 9.121 1.00 0.87 H new ATOM 0 HB3 ARG A 29 9.352 7.046 8.284 1.00 0.87 H new ATOM 0 HG2 ARG A 29 9.566 6.520 11.271 1.00 1.27 H new ATOM 0 HG3 ARG A 29 9.685 8.062 10.446 1.00 1.27 H new ATOM 0 HD2 ARG A 29 7.252 7.801 9.754 1.00 1.94 H new ATOM 0 HD3 ARG A 29 7.172 6.361 10.749 1.00 1.94 H new ATOM 0 HE ARG A 29 8.171 8.689 12.219 1.00 2.88 H new ATOM 0 HH11 ARG A 29 5.253 7.045 11.053 1.00 5.14 H new ATOM 0 HH12 ARG A 29 4.227 7.688 12.339 1.00 5.14 H new ATOM 0 HH21 ARG A 29 6.855 9.476 13.917 1.00 5.58 H new ATOM 0 HH22 ARG A 29 5.136 9.069 13.966 1.00 5.58 H new ATOM 563 N ARG A 30 7.507 5.504 6.813 1.00 0.71 N ATOM 564 CA ARG A 30 6.357 5.800 5.974 1.00 0.64 C ATOM 565 C ARG A 30 5.301 4.694 6.107 1.00 0.58 C ATOM 566 O ARG A 30 4.182 4.962 6.530 1.00 0.65 O ATOM 567 CB ARG A 30 6.812 6.036 4.519 1.00 0.64 C ATOM 568 CG ARG A 30 6.046 7.177 3.832 1.00 0.76 C ATOM 569 CD ARG A 30 4.549 7.105 4.150 1.00 1.15 C ATOM 570 NE ARG A 30 3.699 7.824 3.199 1.00 1.19 N ATOM 571 CZ ARG A 30 3.311 7.273 2.047 1.00 2.44 C ATOM 572 NH1 ARG A 30 3.969 6.216 1.590 1.00 4.13 N ATOM 573 NH2 ARG A 30 2.240 7.707 1.385 1.00 2.70 N ATOM 0 H ARG A 30 8.383 5.417 6.298 1.00 0.71 H new ATOM 0 HA ARG A 30 5.881 6.722 6.308 1.00 0.64 H new ATOM 0 HB2 ARG A 30 7.878 6.263 4.509 1.00 0.64 H new ATOM 0 HB3 ARG A 30 6.676 5.118 3.947 1.00 0.64 H new ATOM 0 HG2 ARG A 30 6.445 8.137 4.160 1.00 0.76 H new ATOM 0 HG3 ARG A 30 6.195 7.122 2.754 1.00 0.76 H new ATOM 0 HD2 ARG A 30 4.244 6.059 4.174 1.00 1.15 H new ATOM 0 HD3 ARG A 30 4.381 7.509 5.148 1.00 1.15 H new ATOM 0 HE ARG A 30 3.395 8.772 3.423 1.00 1.19 H new ATOM 0 HH11 ARG A 30 4.756 5.838 2.117 1.00 4.13 H new ATOM 0 HH12 ARG A 30 3.688 5.781 0.711 1.00 4.13 H new ATOM 0 HH21 ARG A 30 1.690 8.482 1.756 1.00 2.70 H new ATOM 0 HH22 ARG A 30 1.969 7.265 0.507 1.00 2.70 H new ATOM 587 N ARG A 31 5.656 3.456 5.753 1.00 0.60 N ATOM 588 CA ARG A 31 4.807 2.279 5.905 1.00 0.59 C ATOM 589 C ARG A 31 4.191 2.223 7.316 1.00 0.69 C ATOM 590 O ARG A 31 2.995 1.978 7.448 1.00 0.70 O ATOM 591 CB ARG A 31 5.610 1.022 5.525 1.00 0.71 C ATOM 592 CG ARG A 31 4.688 -0.142 5.155 1.00 0.64 C ATOM 593 CD ARG A 31 5.397 -1.239 4.356 1.00 1.08 C ATOM 594 NE ARG A 31 6.635 -1.678 5.010 1.00 1.28 N ATOM 595 CZ ARG A 31 6.752 -2.656 5.916 1.00 2.10 C ATOM 596 NH1 ARG A 31 5.720 -3.442 6.235 1.00 2.71 N ATOM 597 NH2 ARG A 31 7.929 -2.857 6.503 1.00 3.24 N ATOM 0 H ARG A 31 6.565 3.243 5.343 1.00 0.60 H new ATOM 0 HA ARG A 31 3.958 2.335 5.224 1.00 0.59 H new ATOM 0 HB2 ARG A 31 6.267 1.249 4.685 1.00 0.71 H new ATOM 0 HB3 ARG A 31 6.248 0.731 6.359 1.00 0.71 H new ATOM 0 HG2 ARG A 31 4.275 -0.574 6.066 1.00 0.64 H new ATOM 0 HG3 ARG A 31 3.848 0.238 4.573 1.00 0.64 H new ATOM 0 HD2 ARG A 31 4.728 -2.091 4.236 1.00 1.08 H new ATOM 0 HD3 ARG A 31 5.626 -0.870 3.356 1.00 1.08 H new ATOM 0 HE ARG A 31 7.491 -1.189 4.748 1.00 1.28 H new ATOM 0 HH11 ARG A 31 4.815 -3.304 5.784 1.00 2.71 H new ATOM 0 HH12 ARG A 31 5.837 -4.180 6.929 1.00 2.71 H new ATOM 0 HH21 ARG A 31 8.727 -2.269 6.261 1.00 3.24 H new ATOM 0 HH22 ARG A 31 8.034 -3.599 7.195 1.00 3.24 H new ATOM 611 N ILE A 32 4.969 2.500 8.369 1.00 0.80 N ATOM 612 CA ILE A 32 4.428 2.613 9.723 1.00 0.92 C ATOM 613 C ILE A 32 3.395 3.748 9.823 1.00 0.87 C ATOM 614 O ILE A 32 2.302 3.544 10.347 1.00 0.94 O ATOM 615 CB ILE A 32 5.573 2.744 10.756 1.00 1.07 C ATOM 616 CG1 ILE A 32 6.016 1.360 11.267 1.00 0.96 C ATOM 617 CG2 ILE A 32 5.171 3.561 11.994 1.00 1.28 C ATOM 618 CD1 ILE A 32 6.751 0.511 10.233 1.00 2.07 C ATOM 0 H ILE A 32 5.976 2.650 8.306 1.00 0.80 H new ATOM 0 HA ILE A 32 3.889 1.696 9.961 1.00 0.92 H new ATOM 0 HB ILE A 32 6.378 3.253 10.226 1.00 1.07 H new ATOM 0 HG12 ILE A 32 6.663 1.496 12.133 1.00 0.96 H new ATOM 0 HG13 ILE A 32 5.137 0.814 11.609 1.00 0.96 H new ATOM 0 HG21 ILE A 32 6.015 3.618 12.682 1.00 1.28 H new ATOM 0 HG22 ILE A 32 4.883 4.567 11.688 1.00 1.28 H new ATOM 0 HG23 ILE A 32 4.330 3.078 12.491 1.00 1.28 H new ATOM 0 HD11 ILE A 32 7.026 -0.446 10.677 1.00 2.07 H new ATOM 0 HD12 ILE A 32 6.101 0.339 9.375 1.00 2.07 H new ATOM 0 HD13 ILE A 32 7.651 1.032 9.908 1.00 2.07 H new ATOM 630 N GLU A 33 3.719 4.956 9.354 1.00 0.82 N ATOM 631 CA GLU A 33 2.834 6.102 9.505 1.00 0.91 C ATOM 632 C GLU A 33 1.491 5.791 8.849 1.00 0.88 C ATOM 633 O GLU A 33 0.440 5.908 9.482 1.00 0.98 O ATOM 634 CB GLU A 33 3.505 7.403 9.017 1.00 0.91 C ATOM 635 CG GLU A 33 3.037 7.941 7.656 1.00 0.88 C ATOM 636 CD GLU A 33 3.844 9.145 7.188 1.00 1.67 C ATOM 637 OE1 GLU A 33 4.790 9.519 7.913 1.00 2.72 O ATOM 638 OE2 GLU A 33 3.519 9.628 6.081 1.00 2.01 O ATOM 0 H GLU A 33 4.591 5.161 8.866 1.00 0.82 H new ATOM 0 HA GLU A 33 2.631 6.286 10.560 1.00 0.91 H new ATOM 0 HB2 GLU A 33 3.337 8.176 9.767 1.00 0.91 H new ATOM 0 HB3 GLU A 33 4.581 7.235 8.967 1.00 0.91 H new ATOM 0 HG2 GLU A 33 3.112 7.148 6.912 1.00 0.88 H new ATOM 0 HG3 GLU A 33 1.985 8.218 7.722 1.00 0.88 H new ATOM 645 N ILE A 34 1.534 5.330 7.597 1.00 0.79 N ATOM 646 CA ILE A 34 0.347 5.002 6.860 1.00 0.79 C ATOM 647 C ILE A 34 -0.361 3.818 7.525 1.00 0.75 C ATOM 648 O ILE A 34 -1.585 3.805 7.570 1.00 0.79 O ATOM 649 CB ILE A 34 0.675 4.841 5.370 1.00 0.81 C ATOM 650 CG1 ILE A 34 -0.641 4.824 4.603 1.00 0.90 C ATOM 651 CG2 ILE A 34 1.486 3.578 5.090 1.00 1.55 C ATOM 652 CD1 ILE A 34 -0.450 4.792 3.094 1.00 1.53 C ATOM 0 H ILE A 34 2.400 5.179 7.080 1.00 0.79 H new ATOM 0 HA ILE A 34 -0.378 5.816 6.889 1.00 0.79 H new ATOM 0 HB ILE A 34 1.297 5.676 5.046 1.00 0.81 H new ATOM 0 HG12 ILE A 34 -1.222 3.954 4.909 1.00 0.90 H new ATOM 0 HG13 ILE A 34 -1.223 5.706 4.871 1.00 0.90 H new ATOM 0 HG21 ILE A 34 1.693 3.508 4.022 1.00 1.55 H new ATOM 0 HG22 ILE A 34 2.426 3.620 5.640 1.00 1.55 H new ATOM 0 HG23 ILE A 34 0.918 2.703 5.407 1.00 1.55 H new ATOM 0 HD11 ILE A 34 -1.424 4.781 2.604 1.00 1.53 H new ATOM 0 HD12 ILE A 34 0.105 5.676 2.779 1.00 1.53 H new ATOM 0 HD13 ILE A 34 0.106 3.896 2.817 1.00 1.53 H new ATOM 664 N ALA A 35 0.375 2.860 8.106 1.00 0.72 N ATOM 665 CA ALA A 35 -0.245 1.770 8.854 1.00 0.77 C ATOM 666 C ALA A 35 -1.248 2.311 9.877 1.00 0.74 C ATOM 667 O ALA A 35 -2.391 1.859 9.900 1.00 0.77 O ATOM 668 CB ALA A 35 0.794 0.860 9.521 1.00 0.81 C ATOM 0 H ALA A 35 1.394 2.822 8.070 1.00 0.72 H new ATOM 0 HA ALA A 35 -0.788 1.155 8.137 1.00 0.77 H new ATOM 0 HB1 ALA A 35 0.285 0.065 10.065 1.00 0.81 H new ATOM 0 HB2 ALA A 35 1.438 0.423 8.758 1.00 0.81 H new ATOM 0 HB3 ALA A 35 1.398 1.445 10.214 1.00 0.81 H new ATOM 674 N HIS A 36 -0.863 3.300 10.693 1.00 0.78 N ATOM 675 CA HIS A 36 -1.794 3.848 11.679 1.00 0.81 C ATOM 676 C HIS A 36 -2.801 4.766 11.010 1.00 0.75 C ATOM 677 O HIS A 36 -3.986 4.715 11.323 1.00 0.85 O ATOM 678 CB HIS A 36 -1.085 4.619 12.789 1.00 0.97 C ATOM 679 CG HIS A 36 0.031 3.843 13.411 1.00 2.24 C ATOM 680 ND1 HIS A 36 -0.072 2.710 14.183 1.00 3.80 N ATOM 681 CD2 HIS A 36 1.351 4.089 13.190 1.00 3.25 C ATOM 682 CE1 HIS A 36 1.182 2.295 14.440 1.00 5.06 C ATOM 683 NE2 HIS A 36 2.084 3.107 13.862 1.00 4.87 N ATOM 0 H HIS A 36 0.064 3.727 10.690 1.00 0.78 H new ATOM 0 HA HIS A 36 -2.302 2.995 12.129 1.00 0.81 H new ATOM 0 HB2 HIS A 36 -0.692 5.551 12.384 1.00 0.97 H new ATOM 0 HB3 HIS A 36 -1.809 4.887 13.559 1.00 0.97 H new ATOM 0 HD1 HIS A 36 -0.935 2.268 14.501 1.00 3.80 H new ATOM 0 HD2 HIS A 36 1.759 4.897 12.601 1.00 3.25 H new ATOM 0 HE1 HIS A 36 1.430 1.426 15.031 1.00 5.06 H new ATOM 691 N ALA A 37 -2.320 5.630 10.114 1.00 0.76 N ATOM 692 CA ALA A 37 -3.160 6.631 9.481 1.00 0.78 C ATOM 693 C ALA A 37 -4.346 5.980 8.766 1.00 0.68 C ATOM 694 O ALA A 37 -5.447 6.526 8.758 1.00 0.77 O ATOM 695 CB ALA A 37 -2.325 7.478 8.522 1.00 0.87 C ATOM 0 H ALA A 37 -1.346 5.651 9.813 1.00 0.76 H new ATOM 0 HA ALA A 37 -3.569 7.286 10.251 1.00 0.78 H new ATOM 0 HB1 ALA A 37 -2.961 8.227 8.050 1.00 0.87 H new ATOM 0 HB2 ALA A 37 -1.528 7.975 9.075 1.00 0.87 H new ATOM 0 HB3 ALA A 37 -1.890 6.837 7.755 1.00 0.87 H new ATOM 701 N LEU A 38 -4.097 4.817 8.160 1.00 0.61 N ATOM 702 CA LEU A 38 -5.057 4.043 7.391 1.00 0.62 C ATOM 703 C LEU A 38 -5.715 2.946 8.233 1.00 0.70 C ATOM 704 O LEU A 38 -6.827 2.531 7.920 1.00 0.90 O ATOM 705 CB LEU A 38 -4.338 3.448 6.172 1.00 0.61 C ATOM 706 CG LEU A 38 -5.131 3.616 4.875 1.00 0.69 C ATOM 707 CD1 LEU A 38 -5.282 5.106 4.541 1.00 1.08 C ATOM 708 CD2 LEU A 38 -4.363 2.932 3.740 1.00 0.65 C ATOM 0 H LEU A 38 -3.178 4.375 8.197 1.00 0.61 H new ATOM 0 HA LEU A 38 -5.862 4.701 7.063 1.00 0.62 H new ATOM 0 HB2 LEU A 38 -3.364 3.925 6.062 1.00 0.61 H new ATOM 0 HB3 LEU A 38 -4.155 2.388 6.346 1.00 0.61 H new ATOM 0 HG LEU A 38 -6.119 3.171 4.994 1.00 0.69 H new ATOM 0 HD11 LEU A 38 -5.848 5.216 3.616 1.00 1.08 H new ATOM 0 HD12 LEU A 38 -5.810 5.609 5.351 1.00 1.08 H new ATOM 0 HD13 LEU A 38 -4.296 5.553 4.418 1.00 1.08 H new ATOM 0 HD21 LEU A 38 -4.916 3.043 2.808 1.00 0.65 H new ATOM 0 HD22 LEU A 38 -3.381 3.393 3.636 1.00 0.65 H new ATOM 0 HD23 LEU A 38 -4.245 1.873 3.968 1.00 0.65 H new ATOM 720 N SER A 39 -5.022 2.463 9.270 1.00 0.96 N ATOM 721 CA SER A 39 -5.463 1.414 10.186 1.00 1.08 C ATOM 722 C SER A 39 -5.305 0.036 9.544 1.00 0.93 C ATOM 723 O SER A 39 -6.261 -0.729 9.439 1.00 1.13 O ATOM 724 CB SER A 39 -6.878 1.666 10.726 1.00 1.41 C ATOM 725 OG SER A 39 -6.948 2.957 11.301 1.00 2.72 O ATOM 0 H SER A 39 -4.092 2.813 9.502 1.00 0.96 H new ATOM 0 HA SER A 39 -4.813 1.438 11.061 1.00 1.08 H new ATOM 0 HB2 SER A 39 -7.606 1.577 9.920 1.00 1.41 H new ATOM 0 HB3 SER A 39 -7.133 0.912 11.471 1.00 1.41 H new ATOM 0 HG SER A 39 -7.853 3.114 11.643 1.00 2.72 H new ATOM 731 N LEU A 40 -4.069 -0.284 9.156 1.00 0.67 N ATOM 732 CA LEU A 40 -3.643 -1.582 8.653 1.00 0.58 C ATOM 733 C LEU A 40 -2.386 -2.006 9.412 1.00 0.47 C ATOM 734 O LEU A 40 -1.868 -1.263 10.242 1.00 0.56 O ATOM 735 CB LEU A 40 -3.348 -1.484 7.147 1.00 0.59 C ATOM 736 CG LEU A 40 -4.596 -1.688 6.278 1.00 0.76 C ATOM 737 CD1 LEU A 40 -4.239 -1.320 4.831 1.00 0.78 C ATOM 738 CD2 LEU A 40 -5.103 -3.138 6.368 1.00 0.96 C ATOM 0 H LEU A 40 -3.305 0.391 9.187 1.00 0.67 H new ATOM 0 HA LEU A 40 -4.430 -2.321 8.803 1.00 0.58 H new ATOM 0 HB2 LEU A 40 -2.916 -0.507 6.930 1.00 0.59 H new ATOM 0 HB3 LEU A 40 -2.600 -2.230 6.879 1.00 0.59 H new ATOM 0 HG LEU A 40 -5.402 -1.047 6.635 1.00 0.76 H new ATOM 0 HD11 LEU A 40 -5.113 -1.458 4.194 1.00 0.78 H new ATOM 0 HD12 LEU A 40 -3.920 -0.279 4.789 1.00 0.78 H new ATOM 0 HD13 LEU A 40 -3.431 -1.962 4.481 1.00 0.78 H new ATOM 0 HD21 LEU A 40 -5.988 -3.253 5.742 1.00 0.96 H new ATOM 0 HD22 LEU A 40 -4.324 -3.818 6.024 1.00 0.96 H new ATOM 0 HD23 LEU A 40 -5.357 -3.371 7.402 1.00 0.96 H new ATOM 750 N THR A 41 -1.895 -3.209 9.115 1.00 0.49 N ATOM 751 CA THR A 41 -0.675 -3.768 9.667 1.00 0.49 C ATOM 752 C THR A 41 0.420 -3.736 8.596 1.00 0.46 C ATOM 753 O THR A 41 0.129 -3.795 7.397 1.00 0.47 O ATOM 754 CB THR A 41 -0.975 -5.202 10.135 1.00 0.57 C ATOM 755 OG1 THR A 41 -1.569 -5.944 9.086 1.00 0.84 O ATOM 756 CG2 THR A 41 -1.956 -5.200 11.311 1.00 0.87 C ATOM 0 H THR A 41 -2.357 -3.839 8.459 1.00 0.49 H new ATOM 0 HA THR A 41 -0.322 -3.189 10.520 1.00 0.49 H new ATOM 0 HB THR A 41 -0.029 -5.650 10.438 1.00 0.57 H new ATOM 0 HG1 THR A 41 -1.754 -6.856 9.394 1.00 0.84 H new ATOM 0 HG21 THR A 41 -2.152 -6.226 11.623 1.00 0.87 H new ATOM 0 HG22 THR A 41 -1.525 -4.643 12.143 1.00 0.87 H new ATOM 0 HG23 THR A 41 -2.890 -4.729 11.005 1.00 0.87 H new ATOM 764 N GLU A 42 1.686 -3.698 9.029 1.00 0.52 N ATOM 765 CA GLU A 42 2.853 -3.753 8.158 1.00 0.59 C ATOM 766 C GLU A 42 2.700 -4.807 7.061 1.00 0.56 C ATOM 767 O GLU A 42 2.978 -4.527 5.893 1.00 0.55 O ATOM 768 CB GLU A 42 4.104 -4.083 8.987 1.00 0.85 C ATOM 769 CG GLU A 42 4.935 -2.850 9.376 1.00 1.57 C ATOM 770 CD GLU A 42 6.407 -3.229 9.488 1.00 2.61 C ATOM 771 OE1 GLU A 42 6.674 -4.349 9.960 1.00 3.41 O ATOM 772 OE2 GLU A 42 7.242 -2.468 8.953 1.00 3.63 O ATOM 0 H GLU A 42 1.927 -3.627 10.018 1.00 0.52 H new ATOM 0 HA GLU A 42 2.951 -2.776 7.685 1.00 0.59 H new ATOM 0 HB2 GLU A 42 3.800 -4.605 9.894 1.00 0.85 H new ATOM 0 HB3 GLU A 42 4.733 -4.769 8.420 1.00 0.85 H new ATOM 0 HG2 GLU A 42 4.809 -2.066 8.630 1.00 1.57 H new ATOM 0 HG3 GLU A 42 4.581 -2.447 10.325 1.00 1.57 H new ATOM 779 N ARG A 43 2.318 -6.025 7.467 1.00 0.65 N ATOM 780 CA ARG A 43 2.162 -7.148 6.558 1.00 0.72 C ATOM 781 C ARG A 43 1.096 -6.817 5.524 1.00 0.66 C ATOM 782 O ARG A 43 1.295 -7.102 4.351 1.00 0.73 O ATOM 783 CB ARG A 43 1.852 -8.449 7.325 1.00 0.88 C ATOM 784 CG ARG A 43 1.170 -9.518 6.447 1.00 2.35 C ATOM 785 CD ARG A 43 1.340 -10.939 7.009 1.00 2.86 C ATOM 786 NE ARG A 43 0.157 -11.775 6.728 1.00 4.44 N ATOM 787 CZ ARG A 43 0.105 -13.119 6.727 1.00 5.23 C ATOM 788 NH1 ARG A 43 1.221 -13.847 6.858 1.00 4.92 N ATOM 789 NH2 ARG A 43 -1.076 -13.736 6.600 1.00 6.85 N ATOM 0 H ARG A 43 2.110 -6.251 8.440 1.00 0.65 H new ATOM 0 HA ARG A 43 3.102 -7.321 6.033 1.00 0.72 H new ATOM 0 HB2 ARG A 43 2.779 -8.856 7.729 1.00 0.88 H new ATOM 0 HB3 ARG A 43 1.208 -8.219 8.174 1.00 0.88 H new ATOM 0 HG2 ARG A 43 0.108 -9.289 6.362 1.00 2.35 H new ATOM 0 HG3 ARG A 43 1.587 -9.477 5.441 1.00 2.35 H new ATOM 0 HD2 ARG A 43 2.226 -11.401 6.572 1.00 2.86 H new ATOM 0 HD3 ARG A 43 1.504 -10.889 8.085 1.00 2.86 H new ATOM 0 HE ARG A 43 -0.710 -11.283 6.512 1.00 4.44 H new ATOM 0 HH11 ARG A 43 2.124 -13.383 6.960 1.00 4.92 H new ATOM 0 HH12 ARG A 43 1.169 -14.866 6.856 1.00 4.92 H new ATOM 0 HH21 ARG A 43 -1.930 -13.187 6.505 1.00 6.85 H new ATOM 0 HH22 ARG A 43 -1.121 -14.755 6.599 1.00 6.85 H new ATOM 803 N GLN A 44 -0.028 -6.235 5.945 1.00 0.63 N ATOM 804 CA GLN A 44 -1.141 -5.975 5.052 1.00 0.71 C ATOM 805 C GLN A 44 -0.729 -4.971 3.987 1.00 0.59 C ATOM 806 O GLN A 44 -0.889 -5.230 2.793 1.00 0.58 O ATOM 807 CB GLN A 44 -2.353 -5.472 5.848 1.00 0.82 C ATOM 808 CG GLN A 44 -3.271 -6.637 6.238 1.00 1.01 C ATOM 809 CD GLN A 44 -3.900 -7.270 4.998 1.00 1.93 C ATOM 810 OE1 GLN A 44 -3.877 -6.689 3.917 1.00 3.67 O ATOM 811 NE2 GLN A 44 -4.430 -8.481 5.112 1.00 2.19 N ATOM 0 H GLN A 44 -0.185 -5.936 6.907 1.00 0.63 H new ATOM 0 HA GLN A 44 -1.426 -6.902 4.555 1.00 0.71 H new ATOM 0 HB2 GLN A 44 -2.015 -4.954 6.745 1.00 0.82 H new ATOM 0 HB3 GLN A 44 -2.910 -4.748 5.253 1.00 0.82 H new ATOM 0 HG2 GLN A 44 -2.701 -7.388 6.786 1.00 1.01 H new ATOM 0 HG3 GLN A 44 -4.054 -6.281 6.907 1.00 1.01 H new ATOM 0 HE21 GLN A 44 -4.441 -8.950 6.018 1.00 2.19 H new ATOM 0 HE22 GLN A 44 -4.826 -8.943 4.294 1.00 2.19 H new ATOM 820 N ILE A 45 -0.164 -3.843 4.423 1.00 0.53 N ATOM 821 CA ILE A 45 0.356 -2.858 3.492 1.00 0.49 C ATOM 822 C ILE A 45 1.336 -3.555 2.543 1.00 0.39 C ATOM 823 O ILE A 45 1.182 -3.476 1.325 1.00 0.35 O ATOM 824 CB ILE A 45 1.029 -1.694 4.243 1.00 0.57 C ATOM 825 CG1 ILE A 45 0.043 -0.880 5.105 1.00 0.94 C ATOM 826 CG2 ILE A 45 1.742 -0.785 3.233 1.00 0.60 C ATOM 827 CD1 ILE A 45 -0.679 0.238 4.344 1.00 1.00 C ATOM 0 H ILE A 45 -0.059 -3.597 5.407 1.00 0.53 H new ATOM 0 HA ILE A 45 -0.461 -2.428 2.913 1.00 0.49 H new ATOM 0 HB ILE A 45 1.752 -2.125 4.936 1.00 0.57 H new ATOM 0 HG12 ILE A 45 -0.700 -1.558 5.525 1.00 0.94 H new ATOM 0 HG13 ILE A 45 0.585 -0.443 5.943 1.00 0.94 H new ATOM 0 HG21 ILE A 45 2.220 0.041 3.761 1.00 0.60 H new ATOM 0 HG22 ILE A 45 2.498 -1.359 2.697 1.00 0.60 H new ATOM 0 HG23 ILE A 45 1.015 -0.390 2.523 1.00 0.60 H new ATOM 0 HD11 ILE A 45 -1.354 0.762 5.021 1.00 1.00 H new ATOM 0 HD12 ILE A 45 0.054 0.940 3.947 1.00 1.00 H new ATOM 0 HD13 ILE A 45 -1.252 -0.192 3.522 1.00 1.00 H new ATOM 839 N LYS A 46 2.366 -4.206 3.098 1.00 0.40 N ATOM 840 CA LYS A 46 3.421 -4.773 2.278 1.00 0.41 C ATOM 841 C LYS A 46 2.849 -5.788 1.287 1.00 0.39 C ATOM 842 O LYS A 46 3.313 -5.822 0.157 1.00 0.40 O ATOM 843 CB LYS A 46 4.569 -5.340 3.133 1.00 0.47 C ATOM 844 CG LYS A 46 5.867 -5.461 2.311 1.00 0.54 C ATOM 845 CD LYS A 46 7.142 -5.471 3.175 1.00 1.71 C ATOM 846 CE LYS A 46 7.330 -6.708 4.068 1.00 2.40 C ATOM 847 NZ LYS A 46 7.619 -7.935 3.297 1.00 3.20 N ATOM 0 H LYS A 46 2.483 -4.347 4.101 1.00 0.40 H new ATOM 0 HA LYS A 46 3.865 -3.971 1.688 1.00 0.41 H new ATOM 0 HB2 LYS A 46 4.739 -4.693 3.994 1.00 0.47 H new ATOM 0 HB3 LYS A 46 4.288 -6.319 3.521 1.00 0.47 H new ATOM 0 HG2 LYS A 46 5.830 -6.377 1.721 1.00 0.54 H new ATOM 0 HG3 LYS A 46 5.921 -4.630 1.607 1.00 0.54 H new ATOM 0 HD2 LYS A 46 8.006 -5.386 2.516 1.00 1.71 H new ATOM 0 HD3 LYS A 46 7.136 -4.585 3.809 1.00 1.71 H new ATOM 0 HE2 LYS A 46 8.145 -6.524 4.768 1.00 2.40 H new ATOM 0 HE3 LYS A 46 6.429 -6.862 4.662 1.00 2.40 H new ATOM 0 HZ1 LYS A 46 7.736 -8.736 3.950 1.00 3.20 H new ATOM 0 HZ2 LYS A 46 6.831 -8.130 2.647 1.00 3.20 H new ATOM 0 HZ3 LYS A 46 8.494 -7.803 2.750 1.00 3.20 H new ATOM 861 N ILE A 47 1.872 -6.601 1.708 1.00 0.44 N ATOM 862 CA ILE A 47 1.158 -7.578 0.886 1.00 0.49 C ATOM 863 C ILE A 47 0.452 -6.877 -0.271 1.00 0.41 C ATOM 864 O ILE A 47 0.672 -7.228 -1.430 1.00 0.39 O ATOM 865 CB ILE A 47 0.174 -8.390 1.760 1.00 0.65 C ATOM 866 CG1 ILE A 47 0.917 -9.529 2.481 1.00 0.70 C ATOM 867 CG2 ILE A 47 -1.052 -8.935 1.008 1.00 1.04 C ATOM 868 CD1 ILE A 47 1.127 -10.774 1.611 1.00 1.75 C ATOM 0 H ILE A 47 1.545 -6.593 2.674 1.00 0.44 H new ATOM 0 HA ILE A 47 1.871 -8.281 0.455 1.00 0.49 H new ATOM 0 HB ILE A 47 -0.226 -7.683 2.487 1.00 0.65 H new ATOM 0 HG12 ILE A 47 1.887 -9.163 2.817 1.00 0.70 H new ATOM 0 HG13 ILE A 47 0.356 -9.810 3.373 1.00 0.70 H new ATOM 0 HG21 ILE A 47 -1.686 -9.491 1.699 1.00 1.04 H new ATOM 0 HG22 ILE A 47 -1.618 -8.105 0.584 1.00 1.04 H new ATOM 0 HG23 ILE A 47 -0.723 -9.596 0.206 1.00 1.04 H new ATOM 0 HD11 ILE A 47 1.657 -11.534 2.185 1.00 1.75 H new ATOM 0 HD12 ILE A 47 0.160 -11.165 1.296 1.00 1.75 H new ATOM 0 HD13 ILE A 47 1.714 -10.509 0.732 1.00 1.75 H new ATOM 880 N TRP A 48 -0.397 -5.891 0.026 1.00 0.40 N ATOM 881 CA TRP A 48 -1.121 -5.183 -1.018 1.00 0.37 C ATOM 882 C TRP A 48 -0.125 -4.580 -2.016 1.00 0.32 C ATOM 883 O TRP A 48 -0.243 -4.782 -3.227 1.00 0.31 O ATOM 884 CB TRP A 48 -2.044 -4.132 -0.398 1.00 0.42 C ATOM 885 CG TRP A 48 -2.898 -3.425 -1.403 1.00 0.46 C ATOM 886 CD1 TRP A 48 -4.168 -3.750 -1.733 1.00 0.65 C ATOM 887 CD2 TRP A 48 -2.532 -2.313 -2.272 1.00 0.42 C ATOM 888 NE1 TRP A 48 -4.610 -2.923 -2.743 1.00 0.72 N ATOM 889 CE2 TRP A 48 -3.638 -2.019 -3.121 1.00 0.56 C ATOM 890 CE3 TRP A 48 -1.379 -1.512 -2.411 1.00 0.38 C ATOM 891 CZ2 TRP A 48 -3.591 -0.992 -4.076 1.00 0.58 C ATOM 892 CZ3 TRP A 48 -1.310 -0.498 -3.381 1.00 0.44 C ATOM 893 CH2 TRP A 48 -2.415 -0.240 -4.208 1.00 0.49 C ATOM 0 H TRP A 48 -0.595 -5.571 0.974 1.00 0.40 H new ATOM 0 HA TRP A 48 -1.756 -5.876 -1.570 1.00 0.37 H new ATOM 0 HB2 TRP A 48 -2.686 -4.613 0.340 1.00 0.42 H new ATOM 0 HB3 TRP A 48 -1.440 -3.398 0.135 1.00 0.42 H new ATOM 0 HD1 TRP A 48 -4.748 -4.538 -1.275 1.00 0.65 H new ATOM 0 HE1 TRP A 48 -5.540 -2.973 -3.159 1.00 0.72 H new ATOM 0 HE3 TRP A 48 -0.534 -1.681 -1.760 1.00 0.38 H new ATOM 0 HZ2 TRP A 48 -4.448 -0.784 -4.700 1.00 0.58 H new ATOM 0 HZ3 TRP A 48 -0.406 0.083 -3.491 1.00 0.44 H new ATOM 0 HH2 TRP A 48 -2.359 0.542 -4.950 1.00 0.49 H new ATOM 904 N PHE A 49 0.894 -3.889 -1.492 1.00 0.30 N ATOM 905 CA PHE A 49 1.987 -3.370 -2.303 1.00 0.31 C ATOM 906 C PHE A 49 2.651 -4.481 -3.101 1.00 0.34 C ATOM 907 O PHE A 49 2.950 -4.281 -4.270 1.00 0.38 O ATOM 908 CB PHE A 49 3.036 -2.650 -1.449 1.00 0.36 C ATOM 909 CG PHE A 49 2.825 -1.156 -1.393 1.00 0.40 C ATOM 910 CD1 PHE A 49 1.838 -0.627 -0.549 1.00 1.79 C ATOM 911 CD2 PHE A 49 3.529 -0.308 -2.272 1.00 2.01 C ATOM 912 CE1 PHE A 49 1.543 0.742 -0.596 1.00 1.75 C ATOM 913 CE2 PHE A 49 3.245 1.068 -2.299 1.00 2.09 C ATOM 914 CZ PHE A 49 2.217 1.580 -1.495 1.00 0.63 C ATOM 0 H PHE A 49 0.979 -3.678 -0.498 1.00 0.30 H new ATOM 0 HA PHE A 49 1.552 -2.647 -2.993 1.00 0.31 H new ATOM 0 HB2 PHE A 49 3.012 -3.053 -0.437 1.00 0.36 H new ATOM 0 HB3 PHE A 49 4.028 -2.857 -1.851 1.00 0.36 H new ATOM 0 HD1 PHE A 49 1.307 -1.273 0.135 1.00 1.79 H new ATOM 0 HD2 PHE A 49 4.287 -0.716 -2.925 1.00 2.01 H new ATOM 0 HE1 PHE A 49 0.793 1.153 0.063 1.00 1.75 H new ATOM 0 HE2 PHE A 49 3.816 1.728 -2.936 1.00 2.09 H new ATOM 0 HZ PHE A 49 1.944 2.622 -1.568 1.00 0.63 H new ATOM 924 N GLN A 50 2.914 -5.631 -2.479 1.00 0.38 N ATOM 925 CA GLN A 50 3.530 -6.772 -3.132 1.00 0.47 C ATOM 926 C GLN A 50 2.720 -7.129 -4.363 1.00 0.45 C ATOM 927 O GLN A 50 3.282 -7.246 -5.442 1.00 0.50 O ATOM 928 CB GLN A 50 3.646 -7.973 -2.177 1.00 0.57 C ATOM 929 CG GLN A 50 5.108 -8.327 -1.907 1.00 0.73 C ATOM 930 CD GLN A 50 5.213 -9.471 -0.904 1.00 1.04 C ATOM 931 OE1 GLN A 50 4.755 -10.578 -1.159 1.00 2.32 O ATOM 932 NE2 GLN A 50 5.819 -9.217 0.253 1.00 1.89 N ATOM 0 H GLN A 50 2.700 -5.792 -1.495 1.00 0.38 H new ATOM 0 HA GLN A 50 4.545 -6.508 -3.429 1.00 0.47 H new ATOM 0 HB2 GLN A 50 3.146 -7.742 -1.237 1.00 0.57 H new ATOM 0 HB3 GLN A 50 3.134 -8.834 -2.608 1.00 0.57 H new ATOM 0 HG2 GLN A 50 5.596 -8.609 -2.840 1.00 0.73 H new ATOM 0 HG3 GLN A 50 5.634 -7.452 -1.524 1.00 0.73 H new ATOM 0 HE21 GLN A 50 6.192 -8.286 0.440 1.00 1.89 H new ATOM 0 HE22 GLN A 50 5.911 -9.953 0.953 1.00 1.89 H new ATOM 941 N ASN A 51 1.405 -7.259 -4.201 1.00 0.44 N ATOM 942 CA ASN A 51 0.498 -7.599 -5.287 1.00 0.48 C ATOM 943 C ASN A 51 0.585 -6.546 -6.396 1.00 0.48 C ATOM 944 O ASN A 51 0.844 -6.847 -7.562 1.00 0.54 O ATOM 945 CB ASN A 51 -0.940 -7.720 -4.742 1.00 0.57 C ATOM 946 CG ASN A 51 -1.660 -8.964 -5.248 1.00 0.65 C ATOM 947 OD1 ASN A 51 -1.453 -9.407 -6.374 1.00 0.92 O ATOM 948 ND2 ASN A 51 -2.523 -9.539 -4.414 1.00 0.84 N ATOM 0 H ASN A 51 0.938 -7.130 -3.303 1.00 0.44 H new ATOM 0 HA ASN A 51 0.785 -8.559 -5.715 1.00 0.48 H new ATOM 0 HB2 ASN A 51 -0.910 -7.741 -3.653 1.00 0.57 H new ATOM 0 HB3 ASN A 51 -1.508 -6.835 -5.029 1.00 0.57 H new ATOM 0 HD21 ASN A 51 -3.035 -10.372 -4.704 1.00 0.84 H new ATOM 0 HD22 ASN A 51 -2.673 -9.146 -3.485 1.00 0.84 H new ATOM 955 N ARG A 52 0.329 -5.288 -6.031 1.00 0.46 N ATOM 956 CA ARG A 52 0.254 -4.188 -6.986 1.00 0.44 C ATOM 957 C ARG A 52 1.583 -4.056 -7.744 1.00 0.46 C ATOM 958 O ARG A 52 1.635 -3.880 -8.961 1.00 0.50 O ATOM 959 CB ARG A 52 -0.120 -2.912 -6.213 1.00 0.49 C ATOM 960 CG ARG A 52 -0.589 -1.752 -7.100 1.00 0.78 C ATOM 961 CD ARG A 52 -1.879 -2.089 -7.862 1.00 1.13 C ATOM 962 NE ARG A 52 -2.560 -0.870 -8.332 1.00 1.67 N ATOM 963 CZ ARG A 52 -3.465 -0.815 -9.325 1.00 2.50 C ATOM 964 NH1 ARG A 52 -3.790 -1.925 -9.998 1.00 3.18 N ATOM 965 NH2 ARG A 52 -4.033 0.350 -9.652 1.00 3.37 N ATOM 0 H ARG A 52 0.168 -5.006 -5.064 1.00 0.46 H new ATOM 0 HA ARG A 52 -0.511 -4.371 -7.740 1.00 0.44 H new ATOM 0 HB2 ARG A 52 -0.909 -3.151 -5.500 1.00 0.49 H new ATOM 0 HB3 ARG A 52 0.744 -2.585 -5.634 1.00 0.49 H new ATOM 0 HG2 ARG A 52 -0.754 -0.869 -6.483 1.00 0.78 H new ATOM 0 HG3 ARG A 52 0.197 -1.501 -7.813 1.00 0.78 H new ATOM 0 HD2 ARG A 52 -1.644 -2.728 -8.714 1.00 1.13 H new ATOM 0 HD3 ARG A 52 -2.549 -2.655 -7.214 1.00 1.13 H new ATOM 0 HE ARG A 52 -2.325 0.006 -7.865 1.00 1.67 H new ATOM 0 HH11 ARG A 52 -3.351 -2.814 -9.758 1.00 3.18 H new ATOM 0 HH12 ARG A 52 -4.477 -1.882 -10.751 1.00 3.18 H new ATOM 0 HH21 ARG A 52 -3.780 1.200 -9.148 1.00 3.37 H new ATOM 0 HH22 ARG A 52 -4.719 0.389 -10.406 1.00 3.37 H new ATOM 979 N ARG A 53 2.680 -4.141 -6.994 1.00 0.56 N ATOM 980 CA ARG A 53 4.037 -4.104 -7.502 1.00 0.57 C ATOM 981 C ARG A 53 4.361 -5.371 -8.297 1.00 0.63 C ATOM 982 O ARG A 53 5.170 -5.298 -9.217 1.00 0.86 O ATOM 983 CB ARG A 53 5.011 -3.889 -6.337 1.00 0.83 C ATOM 984 CG ARG A 53 6.459 -3.731 -6.809 1.00 1.13 C ATOM 985 CD ARG A 53 7.400 -3.517 -5.617 1.00 1.42 C ATOM 986 NE ARG A 53 7.566 -2.089 -5.303 1.00 2.13 N ATOM 987 CZ ARG A 53 8.622 -1.326 -5.634 1.00 2.91 C ATOM 988 NH1 ARG A 53 9.603 -1.805 -6.407 1.00 2.95 N ATOM 989 NH2 ARG A 53 8.680 -0.072 -5.198 1.00 4.59 N ATOM 0 H ARG A 53 2.639 -4.241 -5.980 1.00 0.56 H new ATOM 0 HA ARG A 53 4.142 -3.268 -8.194 1.00 0.57 H new ATOM 0 HB2 ARG A 53 4.715 -3.001 -5.778 1.00 0.83 H new ATOM 0 HB3 ARG A 53 4.945 -4.734 -5.651 1.00 0.83 H new ATOM 0 HG2 ARG A 53 6.764 -4.618 -7.364 1.00 1.13 H new ATOM 0 HG3 ARG A 53 6.533 -2.886 -7.493 1.00 1.13 H new ATOM 0 HD2 ARG A 53 7.006 -4.038 -4.744 1.00 1.42 H new ATOM 0 HD3 ARG A 53 8.373 -3.956 -5.838 1.00 1.42 H new ATOM 0 HE ARG A 53 6.811 -1.637 -4.787 1.00 2.13 H new ATOM 0 HH11 ARG A 53 9.557 -2.763 -6.755 1.00 2.95 H new ATOM 0 HH12 ARG A 53 10.397 -1.212 -6.649 1.00 2.95 H new ATOM 0 HH21 ARG A 53 7.928 0.302 -4.619 1.00 4.59 H new ATOM 0 HH22 ARG A 53 9.476 0.517 -5.443 1.00 4.59 H new ATOM 1003 N MET A 54 3.770 -6.522 -7.963 1.00 0.60 N ATOM 1004 CA MET A 54 3.883 -7.732 -8.767 1.00 0.64 C ATOM 1005 C MET A 54 3.305 -7.434 -10.144 1.00 0.61 C ATOM 1006 O MET A 54 3.965 -7.692 -11.146 1.00 0.77 O ATOM 1007 CB MET A 54 3.227 -8.945 -8.069 1.00 0.70 C ATOM 1008 CG MET A 54 2.387 -9.854 -8.978 1.00 0.91 C ATOM 1009 SD MET A 54 1.722 -11.339 -8.183 1.00 1.43 S ATOM 1010 CE MET A 54 3.202 -12.367 -8.092 1.00 2.26 C ATOM 0 H MET A 54 3.200 -6.636 -7.125 1.00 0.60 H new ATOM 0 HA MET A 54 4.928 -8.018 -8.885 1.00 0.64 H new ATOM 0 HB2 MET A 54 4.011 -9.545 -7.608 1.00 0.70 H new ATOM 0 HB3 MET A 54 2.591 -8.579 -7.263 1.00 0.70 H new ATOM 0 HG2 MET A 54 1.556 -9.273 -9.378 1.00 0.91 H new ATOM 0 HG3 MET A 54 3.000 -10.159 -9.826 1.00 0.91 H new ATOM 0 HE1 MET A 54 2.928 -13.412 -8.235 1.00 2.26 H new ATOM 0 HE2 MET A 54 3.903 -12.066 -8.871 1.00 2.26 H new ATOM 0 HE3 MET A 54 3.670 -12.245 -7.115 1.00 2.26 H new ATOM 1020 N LYS A 55 2.102 -6.855 -10.183 1.00 0.56 N ATOM 1021 CA LYS A 55 1.489 -6.398 -11.420 1.00 0.74 C ATOM 1022 C LYS A 55 2.430 -5.458 -12.170 1.00 0.92 C ATOM 1023 O LYS A 55 2.929 -5.833 -13.221 1.00 1.25 O ATOM 1024 CB LYS A 55 0.112 -5.803 -11.120 1.00 0.93 C ATOM 1025 CG LYS A 55 -0.903 -6.943 -11.177 1.00 1.54 C ATOM 1026 CD LYS A 55 -2.163 -6.604 -10.376 1.00 2.17 C ATOM 1027 CE LYS A 55 -3.228 -7.683 -10.610 1.00 2.56 C ATOM 1028 NZ LYS A 55 -3.839 -7.570 -11.950 1.00 2.74 N ATOM 0 H LYS A 55 1.530 -6.693 -9.354 1.00 0.56 H new ATOM 0 HA LYS A 55 1.322 -7.237 -12.095 1.00 0.74 H new ATOM 0 HB2 LYS A 55 0.104 -5.331 -10.137 1.00 0.93 H new ATOM 0 HB3 LYS A 55 -0.138 -5.030 -11.847 1.00 0.93 H new ATOM 0 HG2 LYS A 55 -1.171 -7.143 -12.214 1.00 1.54 H new ATOM 0 HG3 LYS A 55 -0.453 -7.854 -10.783 1.00 1.54 H new ATOM 0 HD2 LYS A 55 -1.924 -6.538 -9.314 1.00 2.17 H new ATOM 0 HD3 LYS A 55 -2.546 -5.629 -10.677 1.00 2.17 H new ATOM 0 HE2 LYS A 55 -2.777 -8.669 -10.498 1.00 2.56 H new ATOM 0 HE3 LYS A 55 -4.004 -7.599 -9.849 1.00 2.56 H new ATOM 0 HZ1 LYS A 55 -4.684 -8.175 -11.999 1.00 2.74 H new ATOM 0 HZ2 LYS A 55 -4.110 -6.582 -12.126 1.00 2.74 H new ATOM 0 HZ3 LYS A 55 -3.154 -7.874 -12.671 1.00 2.74 H new ATOM 1042 N TRP A 56 2.814 -4.332 -11.575 1.00 0.83 N ATOM 1043 CA TRP A 56 3.893 -3.500 -12.100 1.00 1.06 C ATOM 1044 C TRP A 56 5.147 -4.258 -12.635 1.00 1.31 C ATOM 1045 O TRP A 56 5.562 -4.002 -13.767 1.00 1.69 O ATOM 1046 CB TRP A 56 4.210 -2.417 -11.069 1.00 0.90 C ATOM 1047 CG TRP A 56 4.501 -1.079 -11.660 1.00 1.16 C ATOM 1048 CD1 TRP A 56 3.616 -0.127 -12.019 1.00 1.38 C ATOM 1049 CD2 TRP A 56 5.819 -0.569 -12.029 1.00 1.39 C ATOM 1050 NE1 TRP A 56 4.300 0.960 -12.523 1.00 1.67 N ATOM 1051 CE2 TRP A 56 5.664 0.747 -12.548 1.00 1.69 C ATOM 1052 CE3 TRP A 56 7.135 -1.079 -11.949 1.00 1.48 C ATOM 1053 CZ2 TRP A 56 6.758 1.532 -12.942 1.00 1.99 C ATOM 1054 CZ3 TRP A 56 8.241 -0.303 -12.348 1.00 1.82 C ATOM 1055 CH2 TRP A 56 8.056 1.007 -12.826 1.00 2.03 C ATOM 0 H TRP A 56 2.389 -3.972 -10.720 1.00 0.83 H new ATOM 0 HA TRP A 56 3.531 -3.038 -13.019 1.00 1.06 H new ATOM 0 HB2 TRP A 56 3.367 -2.324 -10.385 1.00 0.90 H new ATOM 0 HB3 TRP A 56 5.068 -2.735 -10.476 1.00 0.90 H new ATOM 0 HD1 TRP A 56 2.543 -0.203 -11.927 1.00 1.38 H new ATOM 0 HE1 TRP A 56 3.851 1.819 -12.840 1.00 1.67 H new ATOM 0 HE3 TRP A 56 7.295 -2.080 -11.576 1.00 1.48 H new ATOM 0 HZ2 TRP A 56 6.604 2.528 -13.330 1.00 1.99 H new ATOM 0 HZ3 TRP A 56 9.237 -0.716 -12.287 1.00 1.82 H new ATOM 0 HH2 TRP A 56 8.910 1.608 -13.103 1.00 2.03 H new