USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=13 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 -120:sc= -1.63 (180deg=0) USER MOD Set 1.2: A 39 HIS :FLIP no HE2:sc= -3.08 F(o=-5.7,f=-4.7) USER MOD Set 2.1: A 16 CYS SG : rot 149:sc= 1.44 USER MOD Set 2.2: A 18 THR OG1 : rot -69:sc= 1.38 USER MOD Set 2.3: A 20 CYS SG : rot 160:sc= 0.121 USER MOD Set 2.4: A 32 CYS SG : rot 146:sc= -0.894 USER MOD Set 2.5: A 35 CYS SG : rot 128:sc= -0.0949 USER MOD Single : A 14 MET CE :methyl 142:sc= -0.733 (180deg=-2.37!) 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= -1.25 K(o=-1.3,f=-2.9!) USER MOD Single : A 28 THR OG1 : rot -16:sc= 0.848 USER MOD Single : A 29 ASN : amide:sc= -0.105 X(o=-0.11,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 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -17.307 -0.827 2.798 1.00 0.00 N ATOM 175 CA MET A 14 -15.942 -0.413 3.122 1.00 0.00 C ATOM 176 C MET A 14 -15.610 0.932 2.464 1.00 0.00 C ATOM 177 O MET A 14 -14.977 0.980 1.409 1.00 0.00 O ATOM 178 CB MET A 14 -14.947 -1.490 2.659 1.00 0.00 C ATOM 179 CG MET A 14 -14.807 -2.574 3.739 1.00 0.00 C ATOM 180 SD MET A 14 -13.505 -2.114 4.916 1.00 0.00 S ATOM 181 CE MET A 14 -14.586 -1.455 6.207 1.00 0.00 C ATOM 0 HA MET A 14 -15.863 -0.292 4.202 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.290 -1.937 1.726 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.976 -1.038 2.458 1.00 0.00 H new ATOM 0 HG2 MET A 14 -15.754 -2.701 4.263 1.00 0.00 H new ATOM 0 HG3 MET A 14 -14.568 -3.531 3.276 1.00 0.00 H new ATOM 0 HE1 MET A 14 -14.191 -1.727 7.186 1.00 0.00 H new ATOM 0 HE2 MET A 14 -14.632 -0.369 6.123 1.00 0.00 H new ATOM 0 HE3 MET A 14 -15.587 -1.871 6.091 1.00 0.00 H new ATOM 191 N LEU A 15 -16.041 2.022 3.099 1.00 0.00 N ATOM 192 CA LEU A 15 -15.783 3.363 2.578 1.00 0.00 C ATOM 193 C LEU A 15 -14.343 3.773 2.903 1.00 0.00 C ATOM 194 O LEU A 15 -13.798 3.372 3.931 1.00 0.00 O ATOM 195 CB LEU A 15 -16.789 4.363 3.193 1.00 0.00 C ATOM 196 CG LEU A 15 -17.582 5.080 2.092 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.561 4.100 1.442 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.365 6.245 2.706 1.00 0.00 C ATOM 0 H LEU A 15 -16.568 2.002 3.972 1.00 0.00 H new ATOM 0 HA LEU A 15 -15.909 3.366 1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.474 3.836 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.257 5.095 3.800 1.00 0.00 H new ATOM 0 HG LEU A 15 -16.892 5.458 1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.123 4.612 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.008 3.268 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.251 3.721 2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -18.929 6.756 1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.053 5.863 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -17.671 6.946 3.170 1.00 0.00 H new ATOM 210 N CYS A 16 -13.721 4.545 1.999 1.00 0.00 N ATOM 211 CA CYS A 16 -12.329 4.995 2.164 1.00 0.00 C ATOM 212 C CYS A 16 -11.993 5.459 3.590 1.00 0.00 C ATOM 213 O CYS A 16 -12.564 6.429 4.089 1.00 0.00 O ATOM 214 CB CYS A 16 -12.063 6.157 1.213 1.00 0.00 C ATOM 215 SG CYS A 16 -10.295 6.268 0.867 1.00 0.00 S ATOM 0 H CYS A 16 -14.163 4.873 1.140 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.700 4.132 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.617 6.014 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.416 7.089 1.654 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.116 6.731 -0.335 1.00 0.00 H new ATOM 220 N SER A 17 -11.048 4.758 4.220 1.00 0.00 N ATOM 221 CA SER A 17 -10.612 5.095 5.581 1.00 0.00 C ATOM 222 C SER A 17 -10.100 6.545 5.673 1.00 0.00 C ATOM 223 O SER A 17 -10.096 7.132 6.758 1.00 0.00 O ATOM 224 CB SER A 17 -9.505 4.128 6.029 1.00 0.00 C ATOM 225 OG SER A 17 -10.092 3.057 6.757 1.00 0.00 O ATOM 0 H SER A 17 -10.570 3.955 3.812 1.00 0.00 H new ATOM 0 HA SER A 17 -11.476 5.001 6.239 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.967 3.744 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.777 4.651 6.650 1.00 0.00 H new ATOM 0 HG SER A 17 -9.392 2.435 7.045 1.00 0.00 H new ATOM 231 N THR A 18 -9.659 7.108 4.539 1.00 0.00 N ATOM 232 CA THR A 18 -9.137 8.481 4.521 1.00 0.00 C ATOM 233 C THR A 18 -10.255 9.538 4.464 1.00 0.00 C ATOM 234 O THR A 18 -9.987 10.721 4.691 1.00 0.00 O ATOM 235 CB THR A 18 -8.190 8.681 3.328 1.00 0.00 C ATOM 236 OG1 THR A 18 -8.929 8.583 2.121 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.081 7.619 3.341 1.00 0.00 C ATOM 0 H THR A 18 -9.653 6.640 3.633 1.00 0.00 H new ATOM 0 HA THR A 18 -8.594 8.619 5.456 1.00 0.00 H new ATOM 0 HB THR A 18 -7.731 9.667 3.401 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.231 7.659 1.997 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.418 7.774 2.490 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.509 7.701 4.265 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.527 6.626 3.277 1.00 0.00 H new ATOM 245 N GLY A 19 -11.502 9.120 4.187 1.00 0.00 N ATOM 246 CA GLY A 19 -12.626 10.059 4.141 1.00 0.00 C ATOM 247 C GLY A 19 -12.681 10.845 2.831 1.00 0.00 C ATOM 248 O GLY A 19 -12.924 12.054 2.847 1.00 0.00 O ATOM 0 H GLY A 19 -11.751 8.150 3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.559 9.510 4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.547 10.756 4.976 1.00 0.00 H new ATOM 252 N CYS A 20 -12.470 10.165 1.700 1.00 0.00 N ATOM 253 CA CYS A 20 -12.518 10.839 0.399 1.00 0.00 C ATOM 254 C CYS A 20 -13.957 10.881 -0.181 1.00 0.00 C ATOM 255 O CYS A 20 -14.233 11.671 -1.085 1.00 0.00 O ATOM 256 CB CYS A 20 -11.488 10.206 -0.575 1.00 0.00 C ATOM 257 SG CYS A 20 -12.114 8.703 -1.383 1.00 0.00 S ATOM 0 H CYS A 20 -12.268 9.166 1.658 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.232 11.881 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.218 10.937 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.577 9.966 -0.027 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.422 8.468 -2.458 1.00 0.00 H new ATOM 262 N GLY A 21 -14.870 10.061 0.367 1.00 0.00 N ATOM 263 CA GLY A 21 -16.267 10.057 -0.086 1.00 0.00 C ATOM 264 C GLY A 21 -16.567 9.024 -1.188 1.00 0.00 C ATOM 265 O GLY A 21 -17.688 8.986 -1.699 1.00 0.00 O ATOM 0 H GLY A 21 -14.667 9.400 1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.914 9.859 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.521 11.051 -0.455 1.00 0.00 H new ATOM 269 N PHE A 22 -15.583 8.192 -1.553 1.00 0.00 N ATOM 270 CA PHE A 22 -15.781 7.175 -2.595 1.00 0.00 C ATOM 271 C PHE A 22 -15.883 5.783 -1.959 1.00 0.00 C ATOM 272 O PHE A 22 -16.006 5.673 -0.739 1.00 0.00 O ATOM 273 CB PHE A 22 -14.626 7.233 -3.609 1.00 0.00 C ATOM 274 CG PHE A 22 -14.791 8.445 -4.502 1.00 0.00 C ATOM 275 CD1 PHE A 22 -15.946 8.591 -5.286 1.00 0.00 C ATOM 276 CD2 PHE A 22 -13.788 9.421 -4.552 1.00 0.00 C ATOM 277 CE1 PHE A 22 -16.094 9.709 -6.114 1.00 0.00 C ATOM 278 CE2 PHE A 22 -13.940 10.540 -5.380 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.092 10.682 -6.158 1.00 0.00 C ATOM 0 H PHE A 22 -14.648 8.202 -1.146 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.713 7.377 -3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.671 7.283 -3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.612 6.325 -4.211 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.721 7.840 -5.250 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -12.897 9.311 -3.952 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -16.982 9.820 -6.719 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.167 11.293 -5.417 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.208 11.546 -6.795 1.00 0.00 H new ATOM 289 N TYR A 23 -15.849 4.728 -2.783 1.00 0.00 N ATOM 290 CA TYR A 23 -15.958 3.356 -2.277 1.00 0.00 C ATOM 291 C TYR A 23 -14.585 2.706 -2.093 1.00 0.00 C ATOM 292 O TYR A 23 -13.688 2.886 -2.916 1.00 0.00 O ATOM 293 CB TYR A 23 -16.793 2.517 -3.246 1.00 0.00 C ATOM 294 CG TYR A 23 -17.376 1.335 -2.517 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.369 1.528 -1.549 1.00 0.00 C ATOM 296 CD2 TYR A 23 -16.922 0.044 -2.808 1.00 0.00 C ATOM 297 CE1 TYR A 23 -18.906 0.429 -0.869 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.457 -1.054 -2.130 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.450 -0.864 -1.162 1.00 0.00 C ATOM 300 OH TYR A 23 -18.978 -1.947 -0.493 1.00 0.00 O ATOM 0 H TYR A 23 -15.748 4.798 -3.796 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.442 3.399 -1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.591 3.124 -3.673 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.173 2.176 -4.075 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.720 2.525 -1.327 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.158 -0.104 -3.557 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.670 0.577 -0.120 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.104 -2.050 -2.353 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.554 -2.769 -0.816 1.00 0.00 H new ATOM 310 N GLY A 24 -14.443 1.926 -1.013 1.00 0.00 N ATOM 311 CA GLY A 24 -13.190 1.223 -0.722 1.00 0.00 C ATOM 312 C GLY A 24 -13.402 -0.291 -0.762 1.00 0.00 C ATOM 313 O GLY A 24 -14.539 -0.755 -0.879 1.00 0.00 O ATOM 0 H GLY A 24 -15.181 1.767 -0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.429 1.509 -1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.820 1.518 0.260 1.00 0.00 H new ATOM 317 N ASN A 25 -12.305 -1.058 -0.679 1.00 0.00 N ATOM 318 CA ASN A 25 -12.393 -2.523 -0.729 1.00 0.00 C ATOM 319 C ASN A 25 -11.775 -3.160 0.527 1.00 0.00 C ATOM 320 O ASN A 25 -10.763 -2.664 1.028 1.00 0.00 O ATOM 321 CB ASN A 25 -11.651 -3.038 -1.968 1.00 0.00 C ATOM 322 CG ASN A 25 -12.312 -4.309 -2.497 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.721 -5.388 -2.441 1.00 0.00 O ATOM 324 ND2 ASN A 25 -13.511 -4.243 -3.016 1.00 0.00 N ATOM 0 H ASN A 25 -11.358 -0.693 -0.578 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.446 -2.799 -0.777 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.650 -2.272 -2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.609 -3.240 -1.718 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.958 -5.086 -3.375 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.999 -3.348 -3.061 1.00 0.00 H new ATOM 331 N PRO A 26 -12.342 -4.248 1.044 1.00 0.00 N ATOM 332 CA PRO A 26 -11.793 -4.931 2.250 1.00 0.00 C ATOM 333 C PRO A 26 -10.555 -5.783 1.948 1.00 0.00 C ATOM 334 O PRO A 26 -9.751 -6.042 2.847 1.00 0.00 O ATOM 335 CB PRO A 26 -12.952 -5.778 2.762 1.00 0.00 C ATOM 336 CG PRO A 26 -13.823 -6.045 1.576 1.00 0.00 C ATOM 337 CD PRO A 26 -13.555 -4.940 0.548 1.00 0.00 C ATOM 0 HA PRO A 26 -11.439 -4.211 2.988 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.591 -6.709 3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.504 -5.253 3.541 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.603 -7.025 1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.874 -6.052 1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.394 -5.356 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.399 -4.255 0.475 1.00 0.00 H new ATOM 345 N ARG A 27 -10.384 -6.182 0.680 1.00 0.00 N ATOM 346 CA ARG A 27 -9.208 -6.964 0.284 1.00 0.00 C ATOM 347 C ARG A 27 -7.984 -6.052 0.246 1.00 0.00 C ATOM 348 O ARG A 27 -6.877 -6.463 0.605 1.00 0.00 O ATOM 349 CB ARG A 27 -9.419 -7.578 -1.102 1.00 0.00 C ATOM 350 CG ARG A 27 -10.206 -8.885 -0.972 1.00 0.00 C ATOM 351 CD ARG A 27 -11.705 -8.580 -0.950 1.00 0.00 C ATOM 352 NE ARG A 27 -12.467 -9.785 -0.603 1.00 0.00 N ATOM 353 CZ ARG A 27 -13.792 -9.893 -0.815 1.00 0.00 C ATOM 354 NH1 ARG A 27 -14.494 -8.914 -1.341 1.00 0.00 N ATOM 355 NH2 ARG A 27 -14.400 -10.996 -0.479 1.00 0.00 N ATOM 0 H ARG A 27 -11.035 -5.979 -0.078 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.057 -7.764 1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.958 -6.879 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.456 -7.767 -1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.971 -9.547 -1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.917 -9.406 -0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.911 -7.791 -0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.022 -8.210 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.973 -10.573 -0.184 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.036 -8.041 -1.601 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.497 -9.028 -1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.872 -11.763 -0.062 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.404 -11.093 -0.633 1.00 0.00 H new ATOM 369 N THR A 28 -8.209 -4.795 -0.158 1.00 0.00 N ATOM 370 CA THR A 28 -7.144 -3.811 -0.201 1.00 0.00 C ATOM 371 C THR A 28 -6.836 -3.392 1.245 1.00 0.00 C ATOM 372 O THR A 28 -7.130 -4.154 2.173 1.00 0.00 O ATOM 373 CB THR A 28 -7.581 -2.616 -1.073 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.706 -1.986 -0.481 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.945 -3.105 -2.481 1.00 0.00 C ATOM 0 H THR A 28 -9.120 -4.446 -0.457 1.00 0.00 H new ATOM 0 HA THR A 28 -6.239 -4.220 -0.650 1.00 0.00 H new ATOM 0 HB THR A 28 -6.760 -1.902 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.101 -2.583 0.188 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.253 -2.257 -3.092 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.078 -3.584 -2.935 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.763 -3.822 -2.417 1.00 0.00 H new ATOM 383 N ASN A 29 -6.262 -2.205 1.453 1.00 0.00 N ATOM 384 CA ASN A 29 -5.951 -1.744 2.811 1.00 0.00 C ATOM 385 C ASN A 29 -7.108 -0.925 3.410 1.00 0.00 C ATOM 386 O ASN A 29 -6.880 -0.104 4.298 1.00 0.00 O ATOM 387 CB ASN A 29 -4.658 -0.907 2.798 1.00 0.00 C ATOM 388 CG ASN A 29 -3.448 -1.797 3.080 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.712 -1.558 4.037 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.199 -2.812 2.298 1.00 0.00 N ATOM 0 H ASN A 29 -6.006 -1.553 0.712 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.807 -2.623 3.440 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.542 -0.420 1.830 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.720 -0.118 3.547 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.393 -3.410 2.479 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.811 -3.007 1.506 1.00 0.00 H new ATOM 397 N GLY A 30 -8.345 -1.157 2.943 1.00 0.00 N ATOM 398 CA GLY A 30 -9.504 -0.428 3.458 1.00 0.00 C ATOM 399 C GLY A 30 -9.709 0.914 2.736 1.00 0.00 C ATOM 400 O GLY A 30 -10.469 1.760 3.214 1.00 0.00 O ATOM 0 H GLY A 30 -8.563 -1.839 2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.398 -1.041 3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.375 -0.249 4.525 1.00 0.00 H new ATOM 404 N MET A 31 -9.027 1.115 1.593 1.00 0.00 N ATOM 405 CA MET A 31 -9.143 2.365 0.843 1.00 0.00 C ATOM 406 C MET A 31 -9.538 2.108 -0.611 1.00 0.00 C ATOM 407 O MET A 31 -9.469 0.977 -1.094 1.00 0.00 O ATOM 408 CB MET A 31 -7.801 3.097 0.865 1.00 0.00 C ATOM 409 CG MET A 31 -7.641 3.854 2.183 1.00 0.00 C ATOM 410 SD MET A 31 -7.074 2.725 3.480 1.00 0.00 S ATOM 411 CE MET A 31 -5.644 3.681 4.054 1.00 0.00 C ATOM 0 H MET A 31 -8.396 0.430 1.177 1.00 0.00 H new ATOM 0 HA MET A 31 -9.919 2.969 1.314 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.986 2.383 0.745 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.743 3.792 0.027 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.927 4.668 2.060 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.591 4.304 2.471 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.737 3.091 3.927 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.564 4.600 3.473 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.771 3.928 5.108 1.00 0.00 H new ATOM 421 N CYS A 32 -9.954 3.180 -1.301 1.00 0.00 N ATOM 422 CA CYS A 32 -10.366 3.089 -2.711 1.00 0.00 C ATOM 423 C CYS A 32 -9.237 2.515 -3.571 1.00 0.00 C ATOM 424 O CYS A 32 -8.142 2.246 -3.067 1.00 0.00 O ATOM 425 CB CYS A 32 -10.737 4.477 -3.258 1.00 0.00 C ATOM 426 SG CYS A 32 -12.017 5.248 -2.250 1.00 0.00 S ATOM 0 H CYS A 32 -10.014 4.119 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.233 2.430 -2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.852 5.113 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -11.085 4.385 -4.287 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.832 6.535 -2.223 1.00 0.00 H new ATOM 431 N SER A 33 -9.505 2.349 -4.868 1.00 0.00 N ATOM 432 CA SER A 33 -8.497 1.824 -5.789 1.00 0.00 C ATOM 433 C SER A 33 -7.418 2.879 -6.024 1.00 0.00 C ATOM 434 O SER A 33 -6.225 2.571 -6.020 1.00 0.00 O ATOM 435 CB SER A 33 -9.146 1.431 -7.116 1.00 0.00 C ATOM 436 OG SER A 33 -10.281 0.615 -6.857 1.00 0.00 O ATOM 0 H SER A 33 -10.402 2.568 -5.300 1.00 0.00 H new ATOM 0 HA SER A 33 -8.041 0.937 -5.350 1.00 0.00 H new ATOM 0 HB2 SER A 33 -9.443 2.323 -7.668 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.431 0.894 -7.739 1.00 0.00 H new ATOM 0 HG SER A 33 -10.702 0.362 -7.705 1.00 0.00 H new ATOM 442 N VAL A 34 -7.853 4.126 -6.209 1.00 0.00 N ATOM 443 CA VAL A 34 -6.926 5.244 -6.422 1.00 0.00 C ATOM 444 C VAL A 34 -6.242 5.608 -5.100 1.00 0.00 C ATOM 445 O VAL A 34 -5.062 5.962 -5.073 1.00 0.00 O ATOM 446 CB VAL A 34 -7.680 6.478 -6.961 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.674 7.543 -7.412 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.558 6.082 -8.158 1.00 0.00 C ATOM 0 H VAL A 34 -8.838 4.389 -6.216 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.178 4.938 -7.153 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.310 6.876 -6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.210 8.413 -7.792 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.055 7.840 -6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.041 7.135 -8.200 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.085 6.961 -8.529 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.931 5.673 -8.950 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.282 5.330 -7.845 1.00 0.00 H new ATOM 458 N CYS A 35 -7.011 5.528 -4.012 1.00 0.00 N ATOM 459 CA CYS A 35 -6.500 5.858 -2.686 1.00 0.00 C ATOM 460 C CYS A 35 -5.535 4.780 -2.195 1.00 0.00 C ATOM 461 O CYS A 35 -4.526 5.091 -1.558 1.00 0.00 O ATOM 462 CB CYS A 35 -7.665 6.023 -1.709 1.00 0.00 C ATOM 463 SG CYS A 35 -8.703 7.406 -2.258 1.00 0.00 S ATOM 0 H CYS A 35 -7.989 5.237 -4.026 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.952 6.798 -2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.252 5.106 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.289 6.210 -0.703 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.942 7.019 -2.325 1.00 0.00 H new ATOM 468 N TYR A 36 -5.844 3.512 -2.492 1.00 0.00 N ATOM 469 CA TYR A 36 -4.991 2.384 -2.073 1.00 0.00 C ATOM 470 C TYR A 36 -3.546 2.564 -2.579 1.00 0.00 C ATOM 471 O TYR A 36 -2.588 2.242 -1.872 1.00 0.00 O ATOM 472 CB TYR A 36 -5.584 1.051 -2.600 1.00 0.00 C ATOM 473 CG TYR A 36 -4.668 -0.134 -2.291 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.133 -0.302 -1.004 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.344 -1.047 -3.304 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.284 -1.380 -0.732 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.491 -2.124 -3.031 1.00 0.00 C ATOM 478 CZ TYR A 36 -2.959 -2.289 -1.746 1.00 0.00 C ATOM 479 OH TYR A 36 -2.116 -3.348 -1.477 1.00 0.00 O ATOM 0 H TYR A 36 -6.674 3.238 -3.018 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.964 2.359 -0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.562 0.883 -2.148 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.738 1.121 -3.677 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.377 0.402 -0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.752 -0.920 -4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.879 -1.511 0.261 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.243 -2.828 -3.812 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.994 -3.884 -2.289 1.00 0.00 H new ATOM 489 N LYS A 37 -3.416 3.073 -3.799 1.00 0.00 N ATOM 490 CA LYS A 37 -2.106 3.291 -4.397 1.00 0.00 C ATOM 491 C LYS A 37 -1.464 4.541 -3.803 1.00 0.00 C ATOM 492 O LYS A 37 -0.272 4.552 -3.493 1.00 0.00 O ATOM 493 CB LYS A 37 -2.241 3.432 -5.913 1.00 0.00 C ATOM 494 CG LYS A 37 -0.859 3.314 -6.559 1.00 0.00 C ATOM 495 CD LYS A 37 -0.904 3.885 -7.979 1.00 0.00 C ATOM 496 CE LYS A 37 0.525 4.058 -8.501 1.00 0.00 C ATOM 497 NZ LYS A 37 0.487 4.561 -9.905 1.00 0.00 N ATOM 0 H LYS A 37 -4.201 3.342 -4.392 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.468 2.434 -4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.904 2.660 -6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.690 4.394 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.121 3.852 -5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.547 2.270 -6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.464 3.218 -8.634 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.423 4.844 -7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.072 4.757 -7.868 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.056 3.107 -8.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.458 4.678 -10.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.020 3.879 -10.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.004 5.477 -9.932 1.00 0.00 H new ATOM 511 N GLU A 38 -2.269 5.602 -3.674 1.00 0.00 N ATOM 512 CA GLU A 38 -1.786 6.882 -3.140 1.00 0.00 C ATOM 513 C GLU A 38 -1.150 6.743 -1.752 1.00 0.00 C ATOM 514 O GLU A 38 -0.135 7.392 -1.477 1.00 0.00 O ATOM 515 CB GLU A 38 -2.937 7.890 -3.064 1.00 0.00 C ATOM 516 CG GLU A 38 -3.293 8.363 -4.473 1.00 0.00 C ATOM 517 CD GLU A 38 -2.260 9.379 -4.951 1.00 0.00 C ATOM 518 OE1 GLU A 38 -2.331 10.517 -4.516 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.411 9.002 -5.741 1.00 0.00 O ATOM 0 H GLU A 38 -3.256 5.600 -3.931 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.015 7.234 -3.825 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.806 7.431 -2.592 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.650 8.740 -2.445 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.324 7.513 -5.155 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.287 8.811 -4.476 1.00 0.00 H new ATOM 526 N HIS A 39 -1.740 5.912 -0.876 1.00 0.00 N ATOM 527 CA HIS A 39 -1.181 5.746 0.474 1.00 0.00 C ATOM 528 C HIS A 39 -0.051 4.713 0.488 1.00 0.00 C ATOM 529 O HIS A 39 0.899 4.841 1.263 1.00 0.00 O ATOM 530 CB HIS A 39 -2.284 5.433 1.522 1.00 0.00 C ATOM 531 CG HIS A 39 -2.772 4.001 1.479 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.120 2.796 1.610 1.00 0.00 N flip ATOM 533 CD2 HIS A 39 -4.116 3.688 1.356 1.00 0.00 C flip ATOM 534 CE1 HIS A 39 -3.044 1.757 1.571 1.00 0.00 C flip ATOM 535 NE2 HIS A 39 -4.230 2.350 1.420 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.577 5.362 -1.070 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.741 6.699 0.767 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.898 5.647 2.519 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.129 6.101 1.358 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -1.112 2.682 1.719 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.926 4.392 1.231 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.845 0.698 1.647 1.00 0.00 H new ATOM 544 N LEU A 40 -0.155 3.696 -0.373 1.00 0.00 N ATOM 545 CA LEU A 40 0.876 2.653 -0.451 1.00 0.00 C ATOM 546 C LEU A 40 2.246 3.245 -0.825 1.00 0.00 C ATOM 547 O LEU A 40 3.283 2.676 -0.477 1.00 0.00 O ATOM 548 CB LEU A 40 0.477 1.582 -1.475 1.00 0.00 C ATOM 549 CG LEU A 40 1.390 0.357 -1.321 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.979 -0.441 -0.080 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.265 -0.534 -2.557 1.00 0.00 C ATOM 0 H LEU A 40 -0.934 3.572 -1.020 1.00 0.00 H new ATOM 0 HA LEU A 40 0.958 2.196 0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.564 1.293 -1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.557 1.983 -2.485 1.00 0.00 H new ATOM 0 HG LEU A 40 2.422 0.691 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.629 -1.309 0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.069 0.190 0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.054 -0.772 -0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.914 -1.403 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.232 -0.864 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.560 0.029 -3.443 1.00 0.00 H new ATOM 563 N GLN A 41 2.245 4.386 -1.530 1.00 0.00 N ATOM 564 CA GLN A 41 3.495 5.033 -1.939 1.00 0.00 C ATOM 565 C GLN A 41 4.226 5.612 -0.725 1.00 0.00 C ATOM 566 O GLN A 41 5.455 5.559 -0.652 1.00 0.00 O ATOM 567 CB GLN A 41 3.194 6.156 -2.961 1.00 0.00 C ATOM 568 CG GLN A 41 4.042 5.974 -4.227 1.00 0.00 C ATOM 569 CD GLN A 41 4.003 7.247 -5.066 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.848 8.126 -4.903 1.00 0.00 O ATOM 571 NE2 GLN A 41 3.062 7.400 -5.957 1.00 0.00 N ATOM 0 H GLN A 41 1.400 4.874 -1.825 1.00 0.00 H new ATOM 0 HA GLN A 41 4.138 4.286 -2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.135 6.145 -3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.402 7.128 -2.514 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.071 5.739 -3.955 1.00 0.00 H new ATOM 0 HG3 GLN A 41 3.666 5.133 -4.809 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.362 6.670 -6.090 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.026 8.250 -6.520 1.00 0.00 H new ATOM 580 N ARG A 42 3.462 6.159 0.221 1.00 0.00 N ATOM 581 CA ARG A 42 4.044 6.742 1.431 1.00 0.00 C ATOM 582 C ARG A 42 4.490 5.646 2.398 1.00 0.00 C ATOM 583 O ARG A 42 5.467 5.819 3.130 1.00 0.00 O ATOM 584 CB ARG A 42 3.019 7.654 2.116 1.00 0.00 C ATOM 585 CG ARG A 42 3.743 8.685 2.998 1.00 0.00 C ATOM 586 CD ARG A 42 3.904 8.137 4.422 1.00 0.00 C ATOM 587 NE ARG A 42 3.964 9.243 5.384 1.00 0.00 N ATOM 588 CZ ARG A 42 5.101 9.906 5.675 1.00 0.00 C ATOM 589 NH1 ARG A 42 6.249 9.608 5.104 1.00 0.00 N ATOM 590 NH2 ARG A 42 5.063 10.881 6.543 1.00 0.00 N ATOM 0 H ARG A 42 2.444 6.211 0.174 1.00 0.00 H new ATOM 0 HA ARG A 42 4.917 7.329 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.415 8.164 1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.337 7.058 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.721 8.914 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.179 9.617 3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.069 7.480 4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.812 7.537 4.489 1.00 0.00 H new ATOM 0 HE ARG A 42 3.104 9.524 5.855 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.297 8.855 4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.091 10.130 5.348 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.181 11.131 6.990 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.915 11.392 6.774 1.00 0.00 H new ATOM 604 N GLN A 43 3.769 4.520 2.398 1.00 0.00 N ATOM 605 CA GLN A 43 4.101 3.404 3.281 1.00 0.00 C ATOM 606 C GLN A 43 5.390 2.720 2.836 1.00 0.00 C ATOM 607 O GLN A 43 6.240 2.385 3.663 1.00 0.00 O ATOM 608 CB GLN A 43 2.963 2.383 3.281 1.00 0.00 C ATOM 609 CG GLN A 43 3.069 1.506 4.528 1.00 0.00 C ATOM 610 CD GLN A 43 2.235 0.243 4.350 1.00 0.00 C ATOM 611 OE1 GLN A 43 2.779 -0.818 4.045 1.00 0.00 O ATOM 612 NE2 GLN A 43 0.943 0.291 4.522 1.00 0.00 N ATOM 0 H GLN A 43 2.958 4.360 1.800 1.00 0.00 H new ATOM 0 HA GLN A 43 4.243 3.800 4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.001 2.894 3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.013 1.766 2.384 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.111 1.241 4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.724 2.059 5.402 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.495 1.172 4.775 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.381 -0.552 4.404 1.00 0.00 H new