USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=14 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 29 ASN :FLIP amide:sc= -0.131 F(o=-4.8,f=-4.2) USER MOD Set 1.2: A 31 MET CE :methyl 154:sc= -0.27 (180deg=0) USER MOD Set 1.3: A 39 HIS : no HE2:sc= -3.8 K(o=-4.2,f=-5.3) USER MOD Set 2.1: A 16 CYS SG : rot -114:sc= 2.18 USER MOD Set 2.2: A 18 THR OG1 : rot -176:sc= 2.39 USER MOD Set 2.3: A 20 CYS SG : rot -101:sc= 0.0497 USER MOD Set 2.4: A 32 CYS SG : rot -134:sc= 0.723 USER MOD Set 2.5: A 35 CYS SG : rot 93:sc= 1.28 USER MOD Single : A 14 MET CE :methyl -178:sc= 0 (180deg=-0.00807) USER MOD Single : A 17 SER OG : rot 180:sc= -0.304 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.55 K(o=-1.5,f=-2.3) USER MOD Single : A 28 THR OG1 : rot -37:sc= 0.595 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= -0.164 X(o=-0.16,f=-0.15) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -17.871 -0.779 2.769 1.00 0.00 N ATOM 175 CA MET A 14 -16.507 -0.415 3.160 1.00 0.00 C ATOM 176 C MET A 14 -16.118 0.933 2.544 1.00 0.00 C ATOM 177 O MET A 14 -15.481 0.987 1.487 1.00 0.00 O ATOM 178 CB MET A 14 -15.512 -1.494 2.709 1.00 0.00 C ATOM 179 CG MET A 14 -15.626 -2.727 3.610 1.00 0.00 C ATOM 180 SD MET A 14 -14.837 -2.391 5.207 1.00 0.00 S ATOM 181 CE MET A 14 -13.953 -3.965 5.364 1.00 0.00 C ATOM 0 HA MET A 14 -16.474 -0.334 4.247 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.710 -1.771 1.674 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.496 -1.101 2.745 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.675 -2.985 3.759 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.151 -3.584 3.132 1.00 0.00 H new ATOM 0 HE1 MET A 14 -13.418 -3.989 6.313 1.00 0.00 H new ATOM 0 HE2 MET A 14 -14.667 -4.788 5.329 1.00 0.00 H new ATOM 0 HE3 MET A 14 -13.242 -4.066 4.544 1.00 0.00 H new ATOM 191 N LEU A 15 -16.511 2.022 3.212 1.00 0.00 N ATOM 192 CA LEU A 15 -16.200 3.365 2.724 1.00 0.00 C ATOM 193 C LEU A 15 -14.730 3.688 3.001 1.00 0.00 C ATOM 194 O LEU A 15 -14.170 3.244 4.004 1.00 0.00 O ATOM 195 CB LEU A 15 -17.127 4.395 3.407 1.00 0.00 C ATOM 196 CG LEU A 15 -17.999 5.117 2.364 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.964 4.128 1.700 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.806 6.213 3.058 1.00 0.00 C ATOM 0 H LEU A 15 -17.040 1.999 4.084 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.366 3.411 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.763 3.892 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.529 5.123 3.955 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.353 5.551 1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.574 4.653 0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.395 3.342 1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.610 3.685 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.426 6.728 2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.443 5.767 3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.126 6.926 3.523 1.00 0.00 H new ATOM 210 N CYS A 16 -14.099 4.436 2.085 1.00 0.00 N ATOM 211 CA CYS A 16 -12.673 4.788 2.207 1.00 0.00 C ATOM 212 C CYS A 16 -12.277 5.282 3.608 1.00 0.00 C ATOM 213 O CYS A 16 -12.959 6.109 4.215 1.00 0.00 O ATOM 214 CB CYS A 16 -12.304 5.859 1.178 1.00 0.00 C ATOM 215 SG CYS A 16 -10.505 5.883 0.954 1.00 0.00 S ATOM 0 H CYS A 16 -14.552 4.810 1.251 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.121 3.866 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.797 5.652 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.653 6.836 1.512 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.028 7.009 1.394 1.00 0.00 H new ATOM 220 N SER A 17 -11.158 4.746 4.096 1.00 0.00 N ATOM 221 CA SER A 17 -10.633 5.100 5.416 1.00 0.00 C ATOM 222 C SER A 17 -10.132 6.551 5.470 1.00 0.00 C ATOM 223 O SER A 17 -10.073 7.144 6.549 1.00 0.00 O ATOM 224 CB SER A 17 -9.485 4.156 5.781 1.00 0.00 C ATOM 225 OG SER A 17 -9.846 2.822 5.440 1.00 0.00 O ATOM 0 H SER A 17 -10.594 4.061 3.593 1.00 0.00 H new ATOM 0 HA SER A 17 -11.450 5.002 6.131 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.578 4.446 5.251 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.267 4.225 6.847 1.00 0.00 H new ATOM 0 HG SER A 17 -9.112 2.215 5.671 1.00 0.00 H new ATOM 231 N THR A 18 -9.758 7.110 4.313 1.00 0.00 N ATOM 232 CA THR A 18 -9.249 8.485 4.257 1.00 0.00 C ATOM 233 C THR A 18 -10.372 9.530 4.249 1.00 0.00 C ATOM 234 O THR A 18 -10.119 10.704 4.536 1.00 0.00 O ATOM 235 CB THR A 18 -8.371 8.665 3.015 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.144 8.404 1.853 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.173 7.700 3.065 1.00 0.00 C ATOM 0 H THR A 18 -9.798 6.636 3.411 1.00 0.00 H new ATOM 0 HA THR A 18 -8.661 8.646 5.161 1.00 0.00 H new ATOM 0 HB THR A 18 -7.997 9.688 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.572 8.462 1.060 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.557 7.838 2.176 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.578 7.905 3.955 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.535 6.672 3.099 1.00 0.00 H new ATOM 245 N GLY A 19 -11.607 9.114 3.946 1.00 0.00 N ATOM 246 CA GLY A 19 -12.734 10.044 3.939 1.00 0.00 C ATOM 247 C GLY A 19 -12.867 10.779 2.607 1.00 0.00 C ATOM 248 O GLY A 19 -13.281 11.941 2.583 1.00 0.00 O ATOM 0 H GLY A 19 -11.846 8.152 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.655 9.498 4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.608 10.770 4.742 1.00 0.00 H new ATOM 252 N CYS A 20 -12.539 10.102 1.505 1.00 0.00 N ATOM 253 CA CYS A 20 -12.660 10.724 0.184 1.00 0.00 C ATOM 254 C CYS A 20 -14.135 10.740 -0.284 1.00 0.00 C ATOM 255 O CYS A 20 -14.491 11.511 -1.177 1.00 0.00 O ATOM 256 CB CYS A 20 -11.756 10.015 -0.847 1.00 0.00 C ATOM 257 SG CYS A 20 -12.210 8.269 -1.002 1.00 0.00 S ATOM 0 H CYS A 20 -12.194 9.142 1.498 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.323 11.757 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.846 10.507 -1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.713 10.099 -0.542 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.376 7.542 -0.320 1.00 0.00 H new ATOM 262 N GLY A 21 -14.985 9.895 0.330 1.00 0.00 N ATOM 263 CA GLY A 21 -16.408 9.836 -0.022 1.00 0.00 C ATOM 264 C GLY A 21 -16.708 8.795 -1.108 1.00 0.00 C ATOM 265 O GLY A 21 -17.819 8.765 -1.643 1.00 0.00 O ATOM 0 H GLY A 21 -14.708 9.248 1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.989 9.602 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.734 10.818 -0.366 1.00 0.00 H new ATOM 269 N PHE A 22 -15.723 7.953 -1.446 1.00 0.00 N ATOM 270 CA PHE A 22 -15.894 6.936 -2.479 1.00 0.00 C ATOM 271 C PHE A 22 -16.028 5.544 -1.849 1.00 0.00 C ATOM 272 O PHE A 22 -16.148 5.423 -0.627 1.00 0.00 O ATOM 273 CB PHE A 22 -14.695 6.994 -3.437 1.00 0.00 C ATOM 274 CG PHE A 22 -14.821 8.223 -4.308 1.00 0.00 C ATOM 275 CD1 PHE A 22 -15.771 8.249 -5.333 1.00 0.00 C ATOM 276 CD2 PHE A 22 -13.996 9.333 -4.090 1.00 0.00 C ATOM 277 CE1 PHE A 22 -15.898 9.382 -6.144 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.122 10.468 -4.900 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.074 10.493 -5.927 1.00 0.00 C ATOM 0 H PHE A 22 -14.799 7.960 -1.015 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.809 7.131 -3.038 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.763 7.026 -2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.663 6.096 -4.055 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.408 7.393 -5.499 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.263 9.314 -3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -16.631 9.400 -6.937 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.485 11.324 -4.733 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.172 11.369 -6.551 1.00 0.00 H new ATOM 289 N TYR A 23 -16.005 4.501 -2.686 1.00 0.00 N ATOM 290 CA TYR A 23 -16.124 3.128 -2.195 1.00 0.00 C ATOM 291 C TYR A 23 -14.749 2.473 -2.052 1.00 0.00 C ATOM 292 O TYR A 23 -13.854 2.705 -2.868 1.00 0.00 O ATOM 293 CB TYR A 23 -16.994 2.302 -3.145 1.00 0.00 C ATOM 294 CG TYR A 23 -17.628 1.160 -2.384 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.589 1.427 -1.402 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.254 -0.160 -2.661 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.179 0.372 -0.697 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.843 -1.216 -1.953 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.807 -0.949 -0.972 1.00 0.00 C ATOM 300 OH TYR A 23 -19.390 -1.988 -0.275 1.00 0.00 O ATOM 0 H TYR A 23 -15.906 4.582 -3.698 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.593 3.162 -1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.766 2.931 -3.588 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.389 1.915 -3.965 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.875 2.446 -1.189 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.513 -0.364 -3.419 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.922 0.577 0.060 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.554 -2.235 -2.163 1.00 0.00 H new ATOM 0 HH TYR A 23 -19.021 -2.840 -0.589 1.00 0.00 H new ATOM 310 N GLY A 24 -14.599 1.647 -1.014 1.00 0.00 N ATOM 311 CA GLY A 24 -13.340 0.940 -0.763 1.00 0.00 C ATOM 312 C GLY A 24 -13.530 -0.564 -0.952 1.00 0.00 C ATOM 313 O GLY A 24 -14.657 -1.035 -1.107 1.00 0.00 O ATOM 0 H GLY A 24 -15.333 1.451 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.569 1.304 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.995 1.145 0.250 1.00 0.00 H new ATOM 317 N ASN A 25 -12.421 -1.314 -0.940 1.00 0.00 N ATOM 318 CA ASN A 25 -12.481 -2.771 -1.116 1.00 0.00 C ATOM 319 C ASN A 25 -11.834 -3.487 0.082 1.00 0.00 C ATOM 320 O ASN A 25 -10.800 -3.030 0.576 1.00 0.00 O ATOM 321 CB ASN A 25 -11.742 -3.165 -2.402 1.00 0.00 C ATOM 322 CG ASN A 25 -12.367 -4.416 -3.020 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.663 -5.382 -3.314 1.00 0.00 O ATOM 324 ND2 ASN A 25 -13.654 -4.453 -3.240 1.00 0.00 N ATOM 0 H ASN A 25 -11.480 -0.941 -0.812 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.527 -3.070 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.780 -2.342 -3.116 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.690 -3.348 -2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.077 -5.283 -3.656 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -14.236 -3.652 -2.996 1.00 0.00 H new ATOM 331 N PRO A 26 -12.395 -4.598 0.554 1.00 0.00 N ATOM 332 CA PRO A 26 -11.808 -5.350 1.702 1.00 0.00 C ATOM 333 C PRO A 26 -10.569 -6.160 1.306 1.00 0.00 C ATOM 334 O PRO A 26 -9.782 -6.548 2.172 1.00 0.00 O ATOM 335 CB PRO A 26 -12.942 -6.253 2.169 1.00 0.00 C ATOM 336 CG PRO A 26 -13.807 -6.472 0.971 1.00 0.00 C ATOM 337 CD PRO A 26 -13.628 -5.255 0.056 1.00 0.00 C ATOM 0 HA PRO A 26 -11.451 -4.680 2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.557 -7.198 2.551 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.505 -5.787 2.978 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.523 -7.388 0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.851 -6.583 1.265 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.526 -5.554 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.486 -4.585 0.113 1.00 0.00 H new ATOM 345 N ARG A 27 -10.384 -6.391 -0.001 1.00 0.00 N ATOM 346 CA ARG A 27 -9.217 -7.127 -0.489 1.00 0.00 C ATOM 347 C ARG A 27 -7.990 -6.211 -0.500 1.00 0.00 C ATOM 348 O ARG A 27 -6.872 -6.657 -0.232 1.00 0.00 O ATOM 349 CB ARG A 27 -9.481 -7.649 -1.907 1.00 0.00 C ATOM 350 CG ARG A 27 -10.328 -8.930 -1.848 1.00 0.00 C ATOM 351 CD ARG A 27 -9.417 -10.161 -1.830 1.00 0.00 C ATOM 352 NE ARG A 27 -10.173 -11.367 -2.192 1.00 0.00 N ATOM 353 CZ ARG A 27 -9.588 -12.568 -2.365 1.00 0.00 C ATOM 354 NH1 ARG A 27 -8.291 -12.733 -2.232 1.00 0.00 N ATOM 355 NH2 ARG A 27 -10.326 -13.598 -2.680 1.00 0.00 N ATOM 0 H ARG A 27 -11.024 -6.080 -0.732 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.030 -7.971 0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.998 -6.889 -2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.536 -7.851 -2.410 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.956 -8.919 -0.957 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.996 -8.974 -2.709 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.591 -10.020 -2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.980 -10.283 -0.839 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.182 -11.292 -2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.698 -11.939 -1.991 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.877 -13.655 -2.369 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.334 -13.488 -2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.895 -14.513 -2.814 1.00 0.00 H new ATOM 369 N THR A 28 -8.218 -4.925 -0.787 1.00 0.00 N ATOM 370 CA THR A 28 -7.140 -3.941 -0.800 1.00 0.00 C ATOM 371 C THR A 28 -6.808 -3.572 0.659 1.00 0.00 C ATOM 372 O THR A 28 -7.003 -4.402 1.551 1.00 0.00 O ATOM 373 CB THR A 28 -7.571 -2.698 -1.614 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.610 -2.020 -0.922 1.00 0.00 O ATOM 375 CG2 THR A 28 -8.065 -3.113 -3.004 1.00 0.00 C ATOM 0 H THR A 28 -9.138 -4.546 -1.012 1.00 0.00 H new ATOM 0 HA THR A 28 -6.250 -4.351 -1.277 1.00 0.00 H new ATOM 0 HB THR A 28 -6.712 -2.037 -1.732 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.200 -2.675 -0.495 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.364 -2.227 -3.563 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.264 -3.625 -3.537 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.919 -3.783 -2.902 1.00 0.00 H new ATOM 383 N ASN A 29 -6.320 -2.347 0.916 1.00 0.00 N ATOM 384 CA ASN A 29 -5.989 -1.914 2.275 1.00 0.00 C ATOM 385 C ASN A 29 -7.210 -1.274 2.970 1.00 0.00 C ATOM 386 O ASN A 29 -7.049 -0.395 3.823 1.00 0.00 O ATOM 387 CB ASN A 29 -4.828 -0.905 2.221 1.00 0.00 C ATOM 388 CG ASN A 29 -3.477 -1.626 2.226 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.315 -2.718 1.525 1.00 0.00 O flip ATOM 390 ND2 ASN A 29 -2.539 -1.175 2.884 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.148 -1.643 0.198 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.692 -2.788 2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.915 -0.293 1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.888 -0.230 3.075 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.663 -0.323 3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.638 -1.653 2.882 1.00 0.00 H new ATOM 397 N GLY A 30 -8.430 -1.703 2.602 1.00 0.00 N ATOM 398 CA GLY A 30 -9.647 -1.152 3.194 1.00 0.00 C ATOM 399 C GLY A 30 -9.956 0.256 2.667 1.00 0.00 C ATOM 400 O GLY A 30 -10.768 0.972 3.259 1.00 0.00 O ATOM 0 H GLY A 30 -8.592 -2.426 1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.487 -1.812 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.540 -1.118 4.278 1.00 0.00 H new ATOM 404 N MET A 31 -9.313 0.656 1.559 1.00 0.00 N ATOM 405 CA MET A 31 -9.534 1.980 0.976 1.00 0.00 C ATOM 406 C MET A 31 -9.843 1.849 -0.516 1.00 0.00 C ATOM 407 O MET A 31 -9.840 0.740 -1.059 1.00 0.00 O ATOM 408 CB MET A 31 -8.297 2.862 1.193 1.00 0.00 C ATOM 409 CG MET A 31 -8.012 2.971 2.698 1.00 0.00 C ATOM 410 SD MET A 31 -6.947 4.399 3.023 1.00 0.00 S ATOM 411 CE MET A 31 -5.841 3.596 4.213 1.00 0.00 C ATOM 0 H MET A 31 -8.639 0.081 1.054 1.00 0.00 H new ATOM 0 HA MET A 31 -10.386 2.449 1.468 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.436 2.435 0.678 1.00 0.00 H new ATOM 0 HB3 MET A 31 -8.463 3.853 0.770 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.948 3.072 3.248 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.531 2.060 3.053 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.872 4.096 4.204 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.273 3.660 5.212 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.711 2.549 3.940 1.00 0.00 H new ATOM 421 N CYS A 32 -10.137 2.976 -1.166 1.00 0.00 N ATOM 422 CA CYS A 32 -10.474 2.971 -2.586 1.00 0.00 C ATOM 423 C CYS A 32 -9.215 2.825 -3.459 1.00 0.00 C ATOM 424 O CYS A 32 -8.146 2.496 -2.952 1.00 0.00 O ATOM 425 CB CYS A 32 -11.309 4.229 -2.935 1.00 0.00 C ATOM 426 SG CYS A 32 -10.293 5.735 -2.997 1.00 0.00 S ATOM 0 H CYS A 32 -10.148 3.899 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.091 2.100 -2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.797 4.083 -3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.098 4.356 -2.194 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.890 6.688 -2.346 1.00 0.00 H new ATOM 431 N SER A 33 -9.366 3.027 -4.769 1.00 0.00 N ATOM 432 CA SER A 33 -8.247 2.865 -5.708 1.00 0.00 C ATOM 433 C SER A 33 -7.223 4.012 -5.665 1.00 0.00 C ATOM 434 O SER A 33 -6.018 3.754 -5.649 1.00 0.00 O ATOM 435 CB SER A 33 -8.788 2.708 -7.134 1.00 0.00 C ATOM 436 OG SER A 33 -8.036 1.707 -7.809 1.00 0.00 O ATOM 0 H SER A 33 -10.246 3.302 -5.205 1.00 0.00 H new ATOM 0 HA SER A 33 -7.713 1.968 -5.395 1.00 0.00 H new ATOM 0 HB2 SER A 33 -9.842 2.433 -7.108 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.719 3.655 -7.669 1.00 0.00 H new ATOM 0 HG SER A 33 -8.378 1.600 -8.721 1.00 0.00 H new ATOM 442 N VAL A 34 -7.692 5.265 -5.685 1.00 0.00 N ATOM 443 CA VAL A 34 -6.774 6.420 -5.687 1.00 0.00 C ATOM 444 C VAL A 34 -6.030 6.542 -4.353 1.00 0.00 C ATOM 445 O VAL A 34 -4.800 6.640 -4.328 1.00 0.00 O ATOM 446 CB VAL A 34 -7.529 7.739 -5.965 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.522 8.882 -6.177 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.386 7.608 -7.228 1.00 0.00 C ATOM 0 H VAL A 34 -8.683 5.508 -5.700 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.053 6.246 -6.485 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.168 7.954 -5.109 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.060 9.809 -6.373 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.911 8.999 -5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.880 8.649 -7.027 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.911 8.545 -7.410 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.746 7.379 -8.080 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.111 6.806 -7.094 1.00 0.00 H new ATOM 458 N CYS A 35 -6.785 6.552 -3.254 1.00 0.00 N ATOM 459 CA CYS A 35 -6.207 6.681 -1.913 1.00 0.00 C ATOM 460 C CYS A 35 -5.257 5.527 -1.610 1.00 0.00 C ATOM 461 O CYS A 35 -4.225 5.721 -0.963 1.00 0.00 O ATOM 462 CB CYS A 35 -7.318 6.702 -0.862 1.00 0.00 C ATOM 463 SG CYS A 35 -8.359 8.165 -1.090 1.00 0.00 S ATOM 0 H CYS A 35 -7.802 6.472 -3.265 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.647 7.616 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.923 5.799 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.884 6.707 0.138 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.365 7.867 -1.858 1.00 0.00 H new ATOM 468 N TYR A 36 -5.608 4.324 -2.084 1.00 0.00 N ATOM 469 CA TYR A 36 -4.774 3.139 -1.859 1.00 0.00 C ATOM 470 C TYR A 36 -3.363 3.361 -2.417 1.00 0.00 C ATOM 471 O TYR A 36 -2.390 2.864 -1.858 1.00 0.00 O ATOM 472 CB TYR A 36 -5.438 1.891 -2.494 1.00 0.00 C ATOM 473 CG TYR A 36 -4.516 0.679 -2.437 1.00 0.00 C ATOM 474 CD1 TYR A 36 -3.996 0.252 -1.210 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.176 0.000 -3.612 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.139 -0.852 -1.157 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.316 -1.104 -3.560 1.00 0.00 C ATOM 478 CZ TYR A 36 -2.798 -1.529 -2.331 1.00 0.00 C ATOM 479 OH TYR A 36 -1.948 -2.614 -2.280 1.00 0.00 O ATOM 0 H TYR A 36 -6.457 4.148 -2.621 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.685 2.968 -0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.368 1.667 -1.972 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.698 2.104 -3.531 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.257 0.776 -0.302 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.577 0.327 -4.560 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.741 -1.181 -0.209 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.053 -1.627 -4.467 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.816 -2.969 -3.184 1.00 0.00 H new ATOM 489 N LYS A 37 -3.269 4.116 -3.504 1.00 0.00 N ATOM 490 CA LYS A 37 -1.981 4.405 -4.117 1.00 0.00 C ATOM 491 C LYS A 37 -1.243 5.472 -3.310 1.00 0.00 C ATOM 492 O LYS A 37 -0.045 5.349 -3.048 1.00 0.00 O ATOM 493 CB LYS A 37 -2.202 4.885 -5.561 1.00 0.00 C ATOM 494 CG LYS A 37 -2.058 3.706 -6.533 1.00 0.00 C ATOM 495 CD LYS A 37 -1.917 4.221 -7.970 1.00 0.00 C ATOM 496 CE LYS A 37 -0.588 4.969 -8.128 1.00 0.00 C ATOM 497 NZ LYS A 37 -0.273 5.125 -9.576 1.00 0.00 N ATOM 0 H LYS A 37 -4.068 4.538 -3.978 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.373 3.500 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.193 5.328 -5.658 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.479 5.662 -5.809 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.186 3.109 -6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.928 3.053 -6.456 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.960 3.387 -8.670 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.748 4.884 -8.211 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.650 5.947 -7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.211 4.421 -7.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.629 5.632 -9.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.196 4.187 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.031 5.665 -10.040 1.00 0.00 H new ATOM 511 N GLU A 38 -1.967 6.534 -2.943 1.00 0.00 N ATOM 512 CA GLU A 38 -1.384 7.649 -2.190 1.00 0.00 C ATOM 513 C GLU A 38 -0.781 7.209 -0.853 1.00 0.00 C ATOM 514 O GLU A 38 0.288 7.695 -0.473 1.00 0.00 O ATOM 515 CB GLU A 38 -2.446 8.722 -1.926 1.00 0.00 C ATOM 516 CG GLU A 38 -2.853 9.386 -3.247 1.00 0.00 C ATOM 517 CD GLU A 38 -3.545 10.724 -2.979 1.00 0.00 C ATOM 518 OE1 GLU A 38 -3.095 11.441 -2.099 1.00 0.00 O ATOM 519 OE2 GLU A 38 -4.518 11.012 -3.659 1.00 0.00 O ATOM 0 H GLU A 38 -2.958 6.645 -3.155 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.579 8.051 -2.805 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.318 8.274 -1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.056 9.471 -1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.972 9.543 -3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.522 8.728 -3.802 1.00 0.00 H new ATOM 526 N HIS A 39 -1.466 6.308 -0.128 1.00 0.00 N ATOM 527 CA HIS A 39 -0.954 5.865 1.175 1.00 0.00 C ATOM 528 C HIS A 39 0.106 4.764 1.024 1.00 0.00 C ATOM 529 O HIS A 39 1.078 4.732 1.783 1.00 0.00 O ATOM 530 CB HIS A 39 -2.121 5.467 2.123 1.00 0.00 C ATOM 531 CG HIS A 39 -2.638 4.058 1.896 1.00 0.00 C ATOM 532 ND1 HIS A 39 -3.974 3.801 1.628 1.00 0.00 N ATOM 533 CD2 HIS A 39 -2.033 2.828 1.976 1.00 0.00 C ATOM 534 CE1 HIS A 39 -4.126 2.467 1.568 1.00 0.00 C ATOM 535 NE2 HIS A 39 -2.973 1.827 1.769 1.00 0.00 N ATOM 0 H HIS A 39 -2.349 5.884 -0.413 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.443 6.705 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.786 5.560 3.156 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.942 6.172 1.990 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -4.708 4.498 1.500 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.983 2.664 2.171 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.068 1.973 1.380 1.00 0.00 H new ATOM 544 N LEU A 40 -0.077 3.878 0.038 1.00 0.00 N ATOM 545 CA LEU A 40 0.892 2.794 -0.204 1.00 0.00 C ATOM 546 C LEU A 40 2.270 3.364 -0.575 1.00 0.00 C ATOM 547 O LEU A 40 3.299 2.746 -0.298 1.00 0.00 O ATOM 548 CB LEU A 40 0.398 1.877 -1.328 1.00 0.00 C ATOM 549 CG LEU A 40 1.186 0.565 -1.317 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.623 -0.358 -0.231 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.064 -0.123 -2.686 1.00 0.00 C ATOM 0 H LEU A 40 -0.874 3.886 -0.599 1.00 0.00 H new ATOM 0 HA LEU A 40 0.986 2.217 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.665 1.673 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.515 2.373 -2.291 1.00 0.00 H new ATOM 0 HG LEU A 40 2.235 0.775 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.183 -1.293 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.711 0.128 0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.427 -0.566 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.626 -1.057 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.015 -0.333 -2.895 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.464 0.532 -3.460 1.00 0.00 H new ATOM 563 N GLN A 41 2.277 4.556 -1.191 1.00 0.00 N ATOM 564 CA GLN A 41 3.525 5.219 -1.586 1.00 0.00 C ATOM 565 C GLN A 41 4.388 5.525 -0.355 1.00 0.00 C ATOM 566 O GLN A 41 5.612 5.377 -0.396 1.00 0.00 O ATOM 567 CB GLN A 41 3.211 6.517 -2.332 1.00 0.00 C ATOM 568 CG GLN A 41 4.479 7.052 -2.998 1.00 0.00 C ATOM 569 CD GLN A 41 4.841 6.188 -4.203 1.00 0.00 C ATOM 570 OE1 GLN A 41 5.928 5.610 -4.248 1.00 0.00 O ATOM 571 NE2 GLN A 41 3.991 6.070 -5.188 1.00 0.00 N ATOM 0 H GLN A 41 1.433 5.078 -1.425 1.00 0.00 H new ATOM 0 HA GLN A 41 4.080 4.549 -2.243 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.442 6.338 -3.084 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.813 7.258 -1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.326 8.084 -3.313 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.301 7.056 -2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 41 3.092 6.550 -5.146 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.226 5.497 -5.999 1.00 0.00 H new ATOM 580 N ARG A 42 3.736 5.929 0.739 1.00 0.00 N ATOM 581 CA ARG A 42 4.449 6.229 1.983 1.00 0.00 C ATOM 582 C ARG A 42 4.843 4.933 2.704 1.00 0.00 C ATOM 583 O ARG A 42 5.851 4.894 3.411 1.00 0.00 O ATOM 584 CB ARG A 42 3.584 7.097 2.909 1.00 0.00 C ATOM 585 CG ARG A 42 3.497 8.521 2.347 1.00 0.00 C ATOM 586 CD ARG A 42 3.219 9.512 3.485 1.00 0.00 C ATOM 587 NE ARG A 42 3.236 10.890 2.974 1.00 0.00 N ATOM 588 CZ ARG A 42 3.350 11.965 3.779 1.00 0.00 C ATOM 589 NH1 ARG A 42 3.462 11.847 5.082 1.00 0.00 N ATOM 590 NH2 ARG A 42 3.345 13.158 3.250 1.00 0.00 N ATOM 0 H ARG A 42 2.725 6.055 0.789 1.00 0.00 H new ATOM 0 HA ARG A 42 5.354 6.781 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.586 6.669 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.013 7.116 3.911 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.429 8.781 1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.705 8.579 1.600 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.251 9.296 3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.969 9.397 4.268 1.00 0.00 H new ATOM 0 HE ARG A 42 3.158 11.039 1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.464 10.922 5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.547 12.680 5.664 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.256 13.268 2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.430 13.981 3.847 1.00 0.00 H new ATOM 604 N GLN A 43 4.043 3.874 2.515 1.00 0.00 N ATOM 605 CA GLN A 43 4.321 2.580 3.141 1.00 0.00 C ATOM 606 C GLN A 43 5.498 1.885 2.448 1.00 0.00 C ATOM 607 O GLN A 43 6.298 1.212 3.101 1.00 0.00 O ATOM 608 CB GLN A 43 3.080 1.681 3.055 1.00 0.00 C ATOM 609 CG GLN A 43 1.893 2.319 3.807 1.00 0.00 C ATOM 610 CD GLN A 43 1.689 1.652 5.171 1.00 0.00 C ATOM 611 OE1 GLN A 43 0.705 0.938 5.371 1.00 0.00 O ATOM 612 NE2 GLN A 43 2.562 1.845 6.125 1.00 0.00 N ATOM 0 H GLN A 43 3.203 3.891 1.936 1.00 0.00 H new ATOM 0 HA GLN A 43 4.578 2.754 4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.812 1.521 2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.303 0.702 3.480 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.074 3.385 3.942 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.985 2.223 3.211 1.00 0.00 H new ATOM 0 HE21 GLN A 43 3.376 2.436 5.959 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.429 1.404 7.035 1.00 0.00 H new