USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 216 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 31 MET CE :methyl -102:sc= -0.272 (180deg=0) USER MOD Set 1.2: A 39 HIS :FLIP no HD1:sc= -1.41 F(o=-4.5,f=-1.7) USER MOD Set 2.1: A 16 CYS SG : rot -127:sc= 1.26 USER MOD Set 2.2: A 18 THR OG1 : rot -173:sc= 2.52 USER MOD Set 2.3: A 20 CYS SG : rot -107:sc= 0.759 USER MOD Set 2.4: A 32 CYS SG : rot -133:sc= 1.03 USER MOD Set 2.5: A 35 CYS SG : rot 92:sc= 1.19 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.5 K(o=-0.5,f=-4!) USER MOD Single : A 28 THR OG1 : rot -23:sc= 0.748 USER MOD Single : A 29 ASN : amide:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.201 K(o=-0.2,f=-3.1!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.007 -0.851 2.629 1.00 0.00 N ATOM 175 CA MET A 14 -16.589 -0.586 2.882 1.00 0.00 C ATOM 176 C MET A 14 -16.199 0.799 2.347 1.00 0.00 C ATOM 177 O MET A 14 -15.596 0.916 1.278 1.00 0.00 O ATOM 178 CB MET A 14 -15.720 -1.681 2.223 1.00 0.00 C ATOM 179 CG MET A 14 -15.422 -2.814 3.232 1.00 0.00 C ATOM 180 SD MET A 14 -13.630 -3.064 3.408 1.00 0.00 S ATOM 181 CE MET A 14 -13.614 -3.337 5.196 1.00 0.00 C ATOM 0 HA MET A 14 -16.417 -0.600 3.958 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.235 -2.087 1.352 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.785 -1.247 1.867 1.00 0.00 H new ATOM 0 HG2 MET A 14 -15.857 -2.568 4.201 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.892 -3.739 2.897 1.00 0.00 H new ATOM 0 HE1 MET A 14 -12.591 -3.515 5.528 1.00 0.00 H new ATOM 0 HE2 MET A 14 -14.012 -2.457 5.702 1.00 0.00 H new ATOM 0 HE3 MET A 14 -14.229 -4.204 5.437 1.00 0.00 H new ATOM 191 N LEU A 15 -16.545 1.844 3.099 1.00 0.00 N ATOM 192 CA LEU A 15 -16.222 3.212 2.689 1.00 0.00 C ATOM 193 C LEU A 15 -14.761 3.519 3.004 1.00 0.00 C ATOM 194 O LEU A 15 -14.215 3.033 3.999 1.00 0.00 O ATOM 195 CB LEU A 15 -17.152 4.210 3.408 1.00 0.00 C ATOM 196 CG LEU A 15 -18.059 4.911 2.387 1.00 0.00 C ATOM 197 CD1 LEU A 15 -19.329 5.391 3.077 1.00 0.00 C ATOM 198 CD2 LEU A 15 -17.326 6.114 1.789 1.00 0.00 C ATOM 0 H LEU A 15 -17.044 1.772 3.986 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.373 3.309 1.614 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.759 3.687 4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.559 4.949 3.948 1.00 0.00 H new ATOM 0 HG LEU A 15 -18.316 4.208 1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.972 5.888 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -19.856 4.538 3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.069 6.091 3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -17.972 6.610 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -17.067 6.814 2.583 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -16.416 5.776 1.293 1.00 0.00 H new ATOM 210 N CYS A 16 -14.125 4.317 2.139 1.00 0.00 N ATOM 211 CA CYS A 16 -12.707 4.674 2.312 1.00 0.00 C ATOM 212 C CYS A 16 -12.400 5.211 3.717 1.00 0.00 C ATOM 213 O CYS A 16 -13.018 6.172 4.177 1.00 0.00 O ATOM 214 CB CYS A 16 -12.297 5.722 1.274 1.00 0.00 C ATOM 215 SG CYS A 16 -10.496 5.698 1.081 1.00 0.00 S ATOM 0 H CYS A 16 -14.565 4.728 1.315 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.134 3.757 2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.780 5.514 0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.628 6.712 1.589 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.026 6.898 1.249 1.00 0.00 H new ATOM 220 N SER A 17 -11.439 4.566 4.382 1.00 0.00 N ATOM 221 CA SER A 17 -11.041 4.958 5.735 1.00 0.00 C ATOM 222 C SER A 17 -10.421 6.362 5.771 1.00 0.00 C ATOM 223 O SER A 17 -10.400 6.996 6.828 1.00 0.00 O ATOM 224 CB SER A 17 -10.040 3.948 6.297 1.00 0.00 C ATOM 225 OG SER A 17 -10.512 2.630 6.044 1.00 0.00 O ATOM 0 H SER A 17 -10.923 3.771 4.006 1.00 0.00 H new ATOM 0 HA SER A 17 -11.943 4.974 6.347 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.063 4.092 5.836 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.913 4.102 7.369 1.00 0.00 H new ATOM 0 HG SER A 17 -9.872 1.979 6.401 1.00 0.00 H new ATOM 231 N THR A 18 -9.909 6.844 4.629 1.00 0.00 N ATOM 232 CA THR A 18 -9.292 8.175 4.576 1.00 0.00 C ATOM 233 C THR A 18 -10.342 9.296 4.558 1.00 0.00 C ATOM 234 O THR A 18 -10.019 10.444 4.887 1.00 0.00 O ATOM 235 CB THR A 18 -8.392 8.300 3.342 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.178 8.161 2.169 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.312 7.215 3.369 1.00 0.00 C ATOM 0 H THR A 18 -9.910 6.340 3.742 1.00 0.00 H new ATOM 0 HA THR A 18 -8.694 8.285 5.480 1.00 0.00 H new ATOM 0 HB THR A 18 -7.912 9.278 3.346 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.592 8.130 1.384 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.677 7.312 2.488 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.705 7.328 4.268 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.784 6.232 3.370 1.00 0.00 H new ATOM 245 N GLY A 19 -11.591 8.973 4.192 1.00 0.00 N ATOM 246 CA GLY A 19 -12.655 9.978 4.160 1.00 0.00 C ATOM 247 C GLY A 19 -12.685 10.741 2.836 1.00 0.00 C ATOM 248 O GLY A 19 -12.855 11.963 2.827 1.00 0.00 O ATOM 0 H GLY A 19 -11.884 8.035 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.617 9.492 4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.513 10.682 4.980 1.00 0.00 H new ATOM 252 N CYS A 20 -12.536 10.021 1.717 1.00 0.00 N ATOM 253 CA CYS A 20 -12.569 10.662 0.397 1.00 0.00 C ATOM 254 C CYS A 20 -14.007 10.749 -0.160 1.00 0.00 C ATOM 255 O CYS A 20 -14.296 11.603 -0.998 1.00 0.00 O ATOM 256 CB CYS A 20 -11.624 9.940 -0.581 1.00 0.00 C ATOM 257 SG CYS A 20 -12.145 8.225 -0.816 1.00 0.00 S ATOM 0 H CYS A 20 -12.394 9.011 1.698 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.214 11.686 0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.618 10.459 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.604 9.967 -0.197 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.319 7.432 -0.200 1.00 0.00 H new ATOM 262 N GLY A 21 -14.910 9.879 0.328 1.00 0.00 N ATOM 263 CA GLY A 21 -16.314 9.898 -0.115 1.00 0.00 C ATOM 264 C GLY A 21 -16.634 8.848 -1.193 1.00 0.00 C ATOM 265 O GLY A 21 -17.736 8.857 -1.747 1.00 0.00 O ATOM 0 H GLY A 21 -14.695 9.162 1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.960 9.731 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.550 10.889 -0.503 1.00 0.00 H new ATOM 269 N PHE A 22 -15.680 7.959 -1.503 1.00 0.00 N ATOM 270 CA PHE A 22 -15.887 6.933 -2.527 1.00 0.00 C ATOM 271 C PHE A 22 -16.031 5.537 -1.893 1.00 0.00 C ATOM 272 O PHE A 22 -16.147 5.411 -0.674 1.00 0.00 O ATOM 273 CB PHE A 22 -14.714 6.982 -3.519 1.00 0.00 C ATOM 274 CG PHE A 22 -14.874 8.199 -4.404 1.00 0.00 C ATOM 275 CD1 PHE A 22 -15.761 8.166 -5.489 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.141 9.361 -4.135 1.00 0.00 C ATOM 277 CE1 PHE A 22 -15.914 9.294 -6.302 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.295 10.490 -4.952 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.181 10.456 -6.033 1.00 0.00 C ATOM 0 H PHE A 22 -14.762 7.932 -1.060 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.816 7.132 -3.061 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.767 7.028 -2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.693 6.076 -4.124 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.326 7.270 -5.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.458 9.388 -3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -16.598 9.268 -7.138 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.729 11.386 -4.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.300 11.327 -6.661 1.00 0.00 H new ATOM 289 N TYR A 23 -16.024 4.500 -2.736 1.00 0.00 N ATOM 290 CA TYR A 23 -16.154 3.117 -2.268 1.00 0.00 C ATOM 291 C TYR A 23 -14.784 2.450 -2.125 1.00 0.00 C ATOM 292 O TYR A 23 -13.893 2.660 -2.951 1.00 0.00 O ATOM 293 CB TYR A 23 -17.015 2.331 -3.260 1.00 0.00 C ATOM 294 CG TYR A 23 -17.664 1.144 -2.584 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.526 1.336 -1.496 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.416 -0.151 -3.059 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.135 0.236 -0.883 1.00 0.00 C ATOM 298 CE2 TYR A 23 -18.028 -1.251 -2.444 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.888 -1.058 -1.358 1.00 0.00 C ATOM 300 OH TYR A 23 -19.490 -2.141 -0.750 1.00 0.00 O ATOM 0 H TYR A 23 -15.930 4.593 -3.747 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.627 3.124 -1.286 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.783 2.982 -3.678 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.399 1.990 -4.092 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.720 2.334 -1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.753 -0.301 -3.899 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.796 0.385 -0.042 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.836 -2.249 -2.809 1.00 0.00 H new ATOM 0 HH TYR A 23 -19.214 -2.965 -1.202 1.00 0.00 H new ATOM 310 N GLY A 24 -14.632 1.642 -1.070 1.00 0.00 N ATOM 311 CA GLY A 24 -13.376 0.935 -0.810 1.00 0.00 C ATOM 312 C GLY A 24 -13.540 -0.571 -1.019 1.00 0.00 C ATOM 313 O GLY A 24 -14.652 -1.057 -1.237 1.00 0.00 O ATOM 0 H GLY A 24 -15.364 1.462 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.597 1.315 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.050 1.130 0.211 1.00 0.00 H new ATOM 317 N ASN A 25 -12.420 -1.306 -0.960 1.00 0.00 N ATOM 318 CA ASN A 25 -12.440 -2.760 -1.153 1.00 0.00 C ATOM 319 C ASN A 25 -11.792 -3.480 0.044 1.00 0.00 C ATOM 320 O ASN A 25 -10.747 -3.036 0.527 1.00 0.00 O ATOM 321 CB ASN A 25 -11.666 -3.120 -2.432 1.00 0.00 C ATOM 322 CG ASN A 25 -12.246 -4.381 -3.072 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.845 -5.493 -2.728 1.00 0.00 O ATOM 324 ND2 ASN A 25 -13.163 -4.270 -3.995 1.00 0.00 N ATOM 0 H ASN A 25 -11.494 -0.918 -0.781 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.478 -3.081 -1.238 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.714 -2.291 -3.139 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.614 -3.276 -2.195 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.549 -5.106 -4.433 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.493 -3.347 -4.278 1.00 0.00 H new ATOM 331 N PRO A 26 -12.358 -4.582 0.523 1.00 0.00 N ATOM 332 CA PRO A 26 -11.771 -5.350 1.667 1.00 0.00 C ATOM 333 C PRO A 26 -10.553 -6.179 1.252 1.00 0.00 C ATOM 334 O PRO A 26 -9.742 -6.556 2.100 1.00 0.00 O ATOM 335 CB PRO A 26 -12.913 -6.250 2.112 1.00 0.00 C ATOM 336 CG PRO A 26 -13.686 -6.512 0.866 1.00 0.00 C ATOM 337 CD PRO A 26 -13.606 -5.225 0.045 1.00 0.00 C ATOM 0 HA PRO A 26 -11.403 -4.692 2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.541 -7.176 2.551 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.530 -5.764 2.868 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.266 -7.353 0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.721 -6.766 1.095 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.565 -5.434 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.475 -4.588 0.213 1.00 0.00 H new ATOM 345 N ARG A 27 -10.412 -6.437 -0.053 1.00 0.00 N ATOM 346 CA ARG A 27 -9.265 -7.193 -0.562 1.00 0.00 C ATOM 347 C ARG A 27 -8.032 -6.284 -0.567 1.00 0.00 C ATOM 348 O ARG A 27 -6.917 -6.730 -0.291 1.00 0.00 O ATOM 349 CB ARG A 27 -9.550 -7.703 -1.984 1.00 0.00 C ATOM 350 CG ARG A 27 -10.845 -8.527 -1.988 1.00 0.00 C ATOM 351 CD ARG A 27 -11.191 -8.946 -3.421 1.00 0.00 C ATOM 352 NE ARG A 27 -12.094 -10.104 -3.403 1.00 0.00 N ATOM 353 CZ ARG A 27 -12.409 -10.800 -4.513 1.00 0.00 C ATOM 354 NH1 ARG A 27 -11.981 -10.442 -5.703 1.00 0.00 N ATOM 355 NH2 ARG A 27 -13.173 -11.853 -4.402 1.00 0.00 N ATOM 0 H ARG A 27 -11.072 -6.136 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.084 -8.054 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.641 -6.862 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.718 -8.313 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.727 -9.410 -1.360 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.661 -7.941 -1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.662 -8.116 -3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.280 -9.194 -3.966 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.500 -10.394 -2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.392 -9.615 -5.806 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.238 -10.991 -6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.521 -12.136 -3.486 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.422 -12.392 -5.231 1.00 0.00 H new ATOM 369 N THR A 28 -8.260 -4.993 -0.850 1.00 0.00 N ATOM 370 CA THR A 28 -7.188 -4.005 -0.854 1.00 0.00 C ATOM 371 C THR A 28 -6.864 -3.635 0.610 1.00 0.00 C ATOM 372 O THR A 28 -7.108 -4.445 1.507 1.00 0.00 O ATOM 373 CB THR A 28 -7.631 -2.773 -1.672 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.738 -2.155 -1.029 1.00 0.00 O ATOM 375 CG2 THR A 28 -8.036 -3.197 -3.090 1.00 0.00 C ATOM 0 H THR A 28 -9.180 -4.615 -1.078 1.00 0.00 H new ATOM 0 HA THR A 28 -6.287 -4.404 -1.320 1.00 0.00 H new ATOM 0 HB THR A 28 -6.800 -2.070 -1.736 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.189 -2.808 -0.454 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.347 -2.320 -3.657 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.187 -3.668 -3.585 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.863 -3.905 -3.036 1.00 0.00 H new ATOM 383 N ASN A 29 -6.325 -2.432 0.859 1.00 0.00 N ATOM 384 CA ASN A 29 -5.993 -2.007 2.225 1.00 0.00 C ATOM 385 C ASN A 29 -7.169 -1.273 2.895 1.00 0.00 C ATOM 386 O ASN A 29 -6.950 -0.431 3.769 1.00 0.00 O ATOM 387 CB ASN A 29 -4.745 -1.092 2.193 1.00 0.00 C ATOM 388 CG ASN A 29 -3.569 -1.755 2.910 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.010 -1.186 3.848 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.165 -2.933 2.522 1.00 0.00 N ATOM 0 H ASN A 29 -6.112 -1.742 0.138 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.783 -2.899 2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.473 -0.877 1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.975 -0.138 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.384 -3.386 2.996 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.631 -3.401 1.745 1.00 0.00 H new ATOM 397 N GLY A 30 -8.409 -1.584 2.489 1.00 0.00 N ATOM 398 CA GLY A 30 -9.583 -0.928 3.060 1.00 0.00 C ATOM 399 C GLY A 30 -9.805 0.463 2.451 1.00 0.00 C ATOM 400 O GLY A 30 -10.611 1.241 2.966 1.00 0.00 O ATOM 0 H GLY A 30 -8.619 -2.280 1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.465 -1.546 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.461 -0.838 4.139 1.00 0.00 H new ATOM 404 N MET A 31 -9.077 0.786 1.368 1.00 0.00 N ATOM 405 CA MET A 31 -9.191 2.091 0.726 1.00 0.00 C ATOM 406 C MET A 31 -9.663 1.952 -0.729 1.00 0.00 C ATOM 407 O MET A 31 -9.722 0.848 -1.274 1.00 0.00 O ATOM 408 CB MET A 31 -7.817 2.770 0.752 1.00 0.00 C ATOM 409 CG MET A 31 -7.648 3.580 2.040 1.00 0.00 C ATOM 410 SD MET A 31 -7.466 2.476 3.461 1.00 0.00 S ATOM 411 CE MET A 31 -6.009 3.269 4.191 1.00 0.00 C ATOM 0 H MET A 31 -8.407 0.157 0.926 1.00 0.00 H new ATOM 0 HA MET A 31 -9.926 2.688 1.266 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.031 2.018 0.682 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.711 3.424 -0.113 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.773 4.226 1.959 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.511 4.229 2.184 1.00 0.00 H new ATOM 0 HE1 MET A 31 -5.120 2.685 3.953 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.901 4.275 3.786 1.00 0.00 H new ATOM 0 HE3 MET A 31 -6.128 3.324 5.273 1.00 0.00 H new ATOM 421 N CYS A 32 -10.002 3.091 -1.338 1.00 0.00 N ATOM 422 CA CYS A 32 -10.470 3.117 -2.715 1.00 0.00 C ATOM 423 C CYS A 32 -9.276 3.006 -3.683 1.00 0.00 C ATOM 424 O CYS A 32 -8.200 2.567 -3.283 1.00 0.00 O ATOM 425 CB CYS A 32 -11.309 4.398 -2.948 1.00 0.00 C ATOM 426 SG CYS A 32 -10.273 5.891 -2.888 1.00 0.00 S ATOM 0 H CYS A 32 -9.959 4.007 -0.892 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.115 2.260 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.807 4.338 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.091 4.465 -2.191 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.850 6.790 -2.147 1.00 0.00 H new ATOM 431 N SER A 33 -9.481 3.378 -4.946 1.00 0.00 N ATOM 432 CA SER A 33 -8.418 3.284 -5.952 1.00 0.00 C ATOM 433 C SER A 33 -7.352 4.377 -5.795 1.00 0.00 C ATOM 434 O SER A 33 -6.156 4.086 -5.886 1.00 0.00 O ATOM 435 CB SER A 33 -9.035 3.342 -7.356 1.00 0.00 C ATOM 436 OG SER A 33 -8.479 2.303 -8.153 1.00 0.00 O ATOM 0 H SER A 33 -10.365 3.745 -5.297 1.00 0.00 H new ATOM 0 HA SER A 33 -7.912 2.330 -5.804 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.118 3.231 -7.296 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.839 4.312 -7.813 1.00 0.00 H new ATOM 0 HG SER A 33 -8.871 2.334 -9.051 1.00 0.00 H new ATOM 442 N VAL A 34 -7.778 5.627 -5.601 1.00 0.00 N ATOM 443 CA VAL A 34 -6.833 6.749 -5.479 1.00 0.00 C ATOM 444 C VAL A 34 -6.029 6.681 -4.173 1.00 0.00 C ATOM 445 O VAL A 34 -4.796 6.688 -4.191 1.00 0.00 O ATOM 446 CB VAL A 34 -7.584 8.097 -5.534 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.579 9.244 -5.702 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.570 8.122 -6.717 1.00 0.00 C ATOM 0 H VAL A 34 -8.760 5.891 -5.525 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.141 6.673 -6.317 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.138 8.218 -4.603 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.113 10.193 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.889 9.250 -4.858 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.020 9.105 -6.627 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.089 9.080 -6.738 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.023 7.985 -7.650 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.297 7.318 -6.602 1.00 0.00 H new ATOM 458 N CYS A 35 -6.741 6.648 -3.044 1.00 0.00 N ATOM 459 CA CYS A 35 -6.110 6.616 -1.718 1.00 0.00 C ATOM 460 C CYS A 35 -5.155 5.433 -1.557 1.00 0.00 C ATOM 461 O CYS A 35 -4.127 5.552 -0.890 1.00 0.00 O ATOM 462 CB CYS A 35 -7.182 6.543 -0.623 1.00 0.00 C ATOM 463 SG CYS A 35 -8.226 8.023 -0.687 1.00 0.00 S ATOM 0 H CYS A 35 -7.761 6.643 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.531 7.535 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.792 5.650 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.710 6.462 0.356 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.255 7.796 -1.448 1.00 0.00 H new ATOM 468 N TYR A 36 -5.502 4.291 -2.163 1.00 0.00 N ATOM 469 CA TYR A 36 -4.665 3.085 -2.066 1.00 0.00 C ATOM 470 C TYR A 36 -3.249 3.351 -2.587 1.00 0.00 C ATOM 471 O TYR A 36 -2.277 2.855 -2.018 1.00 0.00 O ATOM 472 CB TYR A 36 -5.323 1.914 -2.826 1.00 0.00 C ATOM 473 CG TYR A 36 -4.506 0.637 -2.679 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.155 0.169 -1.405 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.108 -0.078 -3.817 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.408 -1.003 -1.267 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.363 -1.256 -3.677 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.013 -1.719 -2.402 1.00 0.00 C ATOM 479 OH TYR A 36 -2.281 -2.881 -2.263 1.00 0.00 O ATOM 0 H TYR A 36 -6.348 4.175 -2.721 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.582 2.810 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.331 1.750 -2.445 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.418 2.169 -3.881 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.463 0.717 -0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.375 0.279 -4.801 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.135 -1.357 -0.284 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.058 -1.808 -4.554 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.090 -3.255 -3.148 1.00 0.00 H new ATOM 489 N LYS A 37 -3.142 4.143 -3.651 1.00 0.00 N ATOM 490 CA LYS A 37 -1.837 4.475 -4.217 1.00 0.00 C ATOM 491 C LYS A 37 -1.151 5.541 -3.366 1.00 0.00 C ATOM 492 O LYS A 37 0.043 5.448 -3.077 1.00 0.00 O ATOM 493 CB LYS A 37 -1.993 4.987 -5.649 1.00 0.00 C ATOM 494 CG LYS A 37 -0.669 4.818 -6.398 1.00 0.00 C ATOM 495 CD LYS A 37 -0.725 5.614 -7.704 1.00 0.00 C ATOM 496 CE LYS A 37 0.667 5.649 -8.335 1.00 0.00 C ATOM 497 NZ LYS A 37 0.704 6.669 -9.422 1.00 0.00 N ATOM 0 H LYS A 37 -3.935 4.564 -4.135 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.225 3.573 -4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.784 4.438 -6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.288 6.036 -5.641 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.159 5.167 -5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.488 3.764 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.437 5.157 -8.391 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.075 6.628 -7.510 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.414 5.885 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.919 4.667 -8.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.653 6.689 -9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.003 6.426 -10.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.482 7.605 -9.027 1.00 0.00 H new ATOM 511 N GLU A 38 -1.916 6.574 -2.997 1.00 0.00 N ATOM 512 CA GLU A 38 -1.385 7.689 -2.207 1.00 0.00 C ATOM 513 C GLU A 38 -0.770 7.238 -0.879 1.00 0.00 C ATOM 514 O GLU A 38 0.273 7.762 -0.479 1.00 0.00 O ATOM 515 CB GLU A 38 -2.492 8.709 -1.926 1.00 0.00 C ATOM 516 CG GLU A 38 -2.799 9.495 -3.204 1.00 0.00 C ATOM 517 CD GLU A 38 -3.466 10.821 -2.855 1.00 0.00 C ATOM 518 OE1 GLU A 38 -2.746 11.771 -2.586 1.00 0.00 O ATOM 519 OE2 GLU A 38 -4.684 10.869 -2.863 1.00 0.00 O ATOM 0 H GLU A 38 -2.905 6.661 -3.233 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.591 8.141 -2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.390 8.200 -1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.181 9.390 -1.134 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.878 9.677 -3.759 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.451 8.910 -3.852 1.00 0.00 H new ATOM 526 N HIS A 39 -1.414 6.282 -0.189 1.00 0.00 N ATOM 527 CA HIS A 39 -0.884 5.821 1.103 1.00 0.00 C ATOM 528 C HIS A 39 0.226 4.779 0.913 1.00 0.00 C ATOM 529 O HIS A 39 1.172 4.724 1.703 1.00 0.00 O ATOM 530 CB HIS A 39 -2.017 5.323 2.044 1.00 0.00 C ATOM 531 CG HIS A 39 -2.546 3.943 1.696 1.00 0.00 C ATOM 532 ND1 HIS A 39 -1.932 2.723 1.527 1.00 0.00 N flip ATOM 533 CD2 HIS A 39 -3.904 3.693 1.577 1.00 0.00 C flip ATOM 534 CE1 HIS A 39 -2.889 1.739 1.318 1.00 0.00 C flip ATOM 535 NE2 HIS A 39 -4.060 2.375 1.360 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.275 5.826 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.427 6.678 1.599 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.645 5.311 3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.841 6.036 2.012 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.695 4.425 1.646 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.721 0.685 1.156 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.964 1.918 1.242 1.00 0.00 H new ATOM 544 N LEU A 40 0.102 3.956 -0.133 1.00 0.00 N ATOM 545 CA LEU A 40 1.102 2.917 -0.413 1.00 0.00 C ATOM 546 C LEU A 40 2.468 3.526 -0.755 1.00 0.00 C ATOM 547 O LEU A 40 3.503 2.908 -0.505 1.00 0.00 O ATOM 548 CB LEU A 40 0.635 2.037 -1.578 1.00 0.00 C ATOM 549 CG LEU A 40 1.489 0.770 -1.646 1.00 0.00 C ATOM 550 CD1 LEU A 40 1.009 -0.220 -0.585 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.357 0.139 -3.036 1.00 0.00 C ATOM 0 H LEU A 40 -0.673 3.987 -0.795 1.00 0.00 H new ATOM 0 HA LEU A 40 1.210 2.314 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.414 1.773 -1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.711 2.588 -2.515 1.00 0.00 H new ATOM 0 HG LEU A 40 2.533 1.022 -1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.615 -1.125 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.104 0.231 0.403 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.035 -0.473 -0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.966 -0.764 -3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.314 -0.116 -3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.698 0.847 -3.791 1.00 0.00 H new ATOM 563 N GLN A 41 2.462 4.733 -1.333 1.00 0.00 N ATOM 564 CA GLN A 41 3.708 5.407 -1.714 1.00 0.00 C ATOM 565 C GLN A 41 4.586 5.685 -0.491 1.00 0.00 C ATOM 566 O GLN A 41 5.807 5.523 -0.545 1.00 0.00 O ATOM 567 CB GLN A 41 3.403 6.730 -2.424 1.00 0.00 C ATOM 568 CG GLN A 41 4.645 7.197 -3.191 1.00 0.00 C ATOM 569 CD GLN A 41 4.689 6.542 -4.570 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.299 5.383 -4.724 1.00 0.00 O ATOM 571 NE2 GLN A 41 5.148 7.220 -5.588 1.00 0.00 N ATOM 0 H GLN A 41 1.615 5.260 -1.546 1.00 0.00 H new ATOM 0 HA GLN A 41 4.247 4.742 -2.389 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.566 6.602 -3.110 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.106 7.485 -1.696 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.630 8.282 -3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.545 6.943 -2.631 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.470 8.179 -5.458 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.184 6.790 -6.512 1.00 0.00 H new ATOM 580 N ARG A 42 3.952 6.107 0.605 1.00 0.00 N ATOM 581 CA ARG A 42 4.673 6.415 1.839 1.00 0.00 C ATOM 582 C ARG A 42 4.919 5.156 2.674 1.00 0.00 C ATOM 583 O ARG A 42 5.924 5.070 3.385 1.00 0.00 O ATOM 584 CB ARG A 42 3.868 7.427 2.660 1.00 0.00 C ATOM 585 CG ARG A 42 4.742 8.021 3.766 1.00 0.00 C ATOM 586 CD ARG A 42 3.857 8.792 4.749 1.00 0.00 C ATOM 587 NE ARG A 42 4.682 9.503 5.729 1.00 0.00 N ATOM 588 CZ ARG A 42 5.443 10.564 5.408 1.00 0.00 C ATOM 589 NH1 ARG A 42 5.477 11.053 4.187 1.00 0.00 N ATOM 590 NH2 ARG A 42 6.158 11.132 6.340 1.00 0.00 N ATOM 0 H ARG A 42 2.943 6.243 0.662 1.00 0.00 H new ATOM 0 HA ARG A 42 5.642 6.836 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.499 8.221 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.996 6.941 3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.279 7.228 4.287 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.492 8.685 3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.233 9.502 4.206 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.185 8.103 5.261 1.00 0.00 H new ATOM 0 HE ARG A 42 4.679 9.179 6.696 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.915 10.626 3.451 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.065 11.859 3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.134 10.770 7.293 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.741 11.938 6.115 1.00 0.00 H new ATOM 604 N GLN A 43 4.001 4.188 2.592 1.00 0.00 N ATOM 605 CA GLN A 43 4.136 2.945 3.355 1.00 0.00 C ATOM 606 C GLN A 43 5.230 2.053 2.764 1.00 0.00 C ATOM 607 O GLN A 43 6.080 1.540 3.491 1.00 0.00 O ATOM 608 CB GLN A 43 2.808 2.184 3.370 1.00 0.00 C ATOM 609 CG GLN A 43 2.815 1.175 4.521 1.00 0.00 C ATOM 610 CD GLN A 43 1.482 0.441 4.584 1.00 0.00 C ATOM 611 OE1 GLN A 43 0.683 0.679 5.491 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.191 -0.446 3.672 1.00 0.00 N ATOM 0 H GLN A 43 3.164 4.240 2.011 1.00 0.00 H new ATOM 0 HA GLN A 43 4.414 3.208 4.375 1.00 0.00 H new ATOM 0 HB2 GLN A 43 1.978 2.881 3.487 1.00 0.00 H new ATOM 0 HB3 GLN A 43 2.660 1.669 2.421 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.626 0.460 4.383 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.000 1.689 5.464 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.853 -0.642 2.922 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.301 -0.943 3.710 1.00 0.00 H new