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 -106:sc= -0.468 (180deg=0) USER MOD Set 1.2: A 39 HIS :FLIP no HD1:sc= -2.87 F(o=-5.1!,f=-3.3) USER MOD Set 2.1: A 16 CYS SG : rot -95:sc= 1.78 USER MOD Set 2.2: A 18 THR OG1 : rot 168:sc= 2.44 USER MOD Set 2.3: A 20 CYS SG : rot -100:sc= 0.0419 USER MOD Set 2.4: A 32 CYS SG : rot -132:sc= 0.835 USER MOD Set 2.5: A 35 CYS SG : rot 94:sc= 1.26 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= -1.08 K(o=-1.1,f=-3.9!) USER MOD Single : A 28 THR OG1 : rot -23:sc= 0.264 USER MOD Single : A 29 ASN : amide:sc= -0.28 X(o=-0.28,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= -0.0256 X(o=-0.026,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.607 K(o=-0.61,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.513 -0.774 1.782 1.00 0.00 N ATOM 175 CA MET A 14 -17.249 -0.420 2.417 1.00 0.00 C ATOM 176 C MET A 14 -16.770 0.954 1.943 1.00 0.00 C ATOM 177 O MET A 14 -16.128 1.067 0.896 1.00 0.00 O ATOM 178 CB MET A 14 -16.184 -1.483 2.108 1.00 0.00 C ATOM 179 CG MET A 14 -16.266 -2.622 3.140 1.00 0.00 C ATOM 180 SD MET A 14 -17.422 -3.902 2.579 1.00 0.00 S ATOM 181 CE MET A 14 -17.023 -5.142 3.839 1.00 0.00 C ATOM 0 HA MET A 14 -17.408 -0.378 3.495 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.334 -1.879 1.104 1.00 0.00 H new ATOM 0 HB3 MET A 14 -15.192 -1.033 2.128 1.00 0.00 H new ATOM 0 HG2 MET A 14 -15.278 -3.056 3.291 1.00 0.00 H new ATOM 0 HG3 MET A 14 -16.591 -2.227 4.102 1.00 0.00 H new ATOM 0 HE1 MET A 14 -17.632 -6.032 3.680 1.00 0.00 H new ATOM 0 HE2 MET A 14 -15.968 -5.407 3.767 1.00 0.00 H new ATOM 0 HE3 MET A 14 -17.228 -4.734 4.829 1.00 0.00 H new ATOM 191 N LEU A 15 -17.083 1.989 2.724 1.00 0.00 N ATOM 192 CA LEU A 15 -16.678 3.355 2.385 1.00 0.00 C ATOM 193 C LEU A 15 -15.203 3.562 2.738 1.00 0.00 C ATOM 194 O LEU A 15 -14.720 3.036 3.744 1.00 0.00 O ATOM 195 CB LEU A 15 -17.567 4.358 3.160 1.00 0.00 C ATOM 196 CG LEU A 15 -18.653 4.982 2.253 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.006 5.806 1.140 1.00 0.00 C ATOM 198 CD2 LEU A 15 -19.543 3.899 1.634 1.00 0.00 C ATOM 0 H LEU A 15 -17.613 1.909 3.592 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.803 3.521 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -18.042 3.850 3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.944 5.149 3.578 1.00 0.00 H new ATOM 0 HG LEU A 15 -19.272 5.631 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -18.783 6.239 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -17.408 6.604 1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -17.365 5.163 0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -20.298 4.366 1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -18.932 3.225 1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -20.033 3.334 2.427 1.00 0.00 H new ATOM 210 N CYS A 16 -14.486 4.323 1.899 1.00 0.00 N ATOM 211 CA CYS A 16 -13.055 4.588 2.118 1.00 0.00 C ATOM 212 C CYS A 16 -12.766 5.093 3.539 1.00 0.00 C ATOM 213 O CYS A 16 -13.301 6.117 3.969 1.00 0.00 O ATOM 214 CB CYS A 16 -12.554 5.620 1.106 1.00 0.00 C ATOM 215 SG CYS A 16 -10.752 5.518 1.003 1.00 0.00 S ATOM 0 H CYS A 16 -14.871 4.765 1.064 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.530 3.642 1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.998 5.434 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.858 6.622 1.409 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.221 6.394 1.803 1.00 0.00 H new ATOM 220 N SER A 17 -11.923 4.347 4.257 1.00 0.00 N ATOM 221 CA SER A 17 -11.561 4.691 5.638 1.00 0.00 C ATOM 222 C SER A 17 -10.900 6.069 5.743 1.00 0.00 C ATOM 223 O SER A 17 -10.959 6.699 6.802 1.00 0.00 O ATOM 224 CB SER A 17 -10.613 3.633 6.207 1.00 0.00 C ATOM 225 OG SER A 17 -11.342 2.434 6.440 1.00 0.00 O ATOM 0 H SER A 17 -11.477 3.500 3.906 1.00 0.00 H new ATOM 0 HA SER A 17 -12.486 4.721 6.213 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.795 3.447 5.511 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.166 3.988 7.136 1.00 0.00 H new ATOM 0 HG SER A 17 -10.741 1.751 6.803 1.00 0.00 H new ATOM 231 N THR A 18 -10.272 6.535 4.655 1.00 0.00 N ATOM 232 CA THR A 18 -9.609 7.844 4.670 1.00 0.00 C ATOM 233 C THR A 18 -10.625 9.001 4.682 1.00 0.00 C ATOM 234 O THR A 18 -10.274 10.120 5.062 1.00 0.00 O ATOM 235 CB THR A 18 -8.656 7.988 3.471 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.375 7.800 2.265 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.535 6.943 3.570 1.00 0.00 C ATOM 0 H THR A 18 -10.210 6.035 3.768 1.00 0.00 H new ATOM 0 HA THR A 18 -9.029 7.899 5.591 1.00 0.00 H new ATOM 0 HB THR A 18 -8.219 8.986 3.479 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.819 8.075 1.506 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.863 7.049 2.719 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.977 7.094 4.494 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.969 5.943 3.568 1.00 0.00 H new ATOM 245 N GLY A 19 -11.881 8.732 4.292 1.00 0.00 N ATOM 246 CA GLY A 19 -12.915 9.768 4.298 1.00 0.00 C ATOM 247 C GLY A 19 -12.909 10.589 3.011 1.00 0.00 C ATOM 248 O GLY A 19 -13.121 11.802 3.049 1.00 0.00 O ATOM 0 H GLY A 19 -12.198 7.817 3.973 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.893 9.304 4.427 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.761 10.429 5.151 1.00 0.00 H new ATOM 252 N CYS A 20 -12.698 9.918 1.875 1.00 0.00 N ATOM 253 CA CYS A 20 -12.707 10.606 0.580 1.00 0.00 C ATOM 254 C CYS A 20 -14.130 10.643 -0.029 1.00 0.00 C ATOM 255 O CYS A 20 -14.415 11.483 -0.886 1.00 0.00 O ATOM 256 CB CYS A 20 -11.691 9.967 -0.391 1.00 0.00 C ATOM 257 SG CYS A 20 -12.139 8.253 -0.763 1.00 0.00 S ATOM 0 H CYS A 20 -12.521 8.915 1.824 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.401 11.639 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.652 10.545 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.694 9.999 0.048 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.410 7.449 -0.047 1.00 0.00 H new ATOM 262 N GLY A 21 -15.021 9.740 0.427 1.00 0.00 N ATOM 263 CA GLY A 21 -16.405 9.697 -0.072 1.00 0.00 C ATOM 264 C GLY A 21 -16.602 8.705 -1.231 1.00 0.00 C ATOM 265 O GLY A 21 -17.685 8.652 -1.821 1.00 0.00 O ATOM 0 H GLY A 21 -14.807 9.037 1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.071 9.426 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.696 10.694 -0.403 1.00 0.00 H new ATOM 269 N PHE A 22 -15.562 7.936 -1.567 1.00 0.00 N ATOM 270 CA PHE A 22 -15.632 6.974 -2.663 1.00 0.00 C ATOM 271 C PHE A 22 -15.787 5.551 -2.131 1.00 0.00 C ATOM 272 O PHE A 22 -15.870 5.342 -0.921 1.00 0.00 O ATOM 273 CB PHE A 22 -14.363 7.073 -3.512 1.00 0.00 C ATOM 274 CG PHE A 22 -14.453 8.297 -4.386 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.446 9.571 -3.806 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.561 8.159 -5.776 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.543 10.709 -4.615 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.660 9.296 -6.585 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.651 10.570 -6.005 1.00 0.00 C ATOM 0 H PHE A 22 -14.660 7.964 -1.092 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.504 7.208 -3.274 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.484 7.132 -2.870 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.250 6.179 -4.126 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -14.366 9.676 -2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -14.568 7.176 -6.223 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.535 11.692 -4.169 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -14.743 9.191 -7.657 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.727 11.447 -6.630 1.00 0.00 H new ATOM 289 N TYR A 23 -15.811 4.581 -3.047 1.00 0.00 N ATOM 290 CA TYR A 23 -15.954 3.178 -2.673 1.00 0.00 C ATOM 291 C TYR A 23 -14.595 2.531 -2.417 1.00 0.00 C ATOM 292 O TYR A 23 -13.659 2.711 -3.199 1.00 0.00 O ATOM 293 CB TYR A 23 -16.698 2.418 -3.777 1.00 0.00 C ATOM 294 CG TYR A 23 -17.273 1.138 -3.212 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.161 1.185 -2.131 1.00 0.00 C ATOM 296 CD2 TYR A 23 -16.912 -0.096 -3.768 1.00 0.00 C ATOM 297 CE1 TYR A 23 -18.687 0.006 -1.604 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.443 -1.279 -3.241 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.331 -1.229 -2.158 1.00 0.00 C ATOM 300 OH TYR A 23 -18.851 -2.396 -1.637 1.00 0.00 O ATOM 0 H TYR A 23 -15.733 4.744 -4.051 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.529 3.130 -1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.496 3.038 -4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.018 2.192 -4.599 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.440 2.137 -1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.226 -0.135 -4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.369 0.046 -0.768 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.168 -2.231 -3.670 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.502 -3.162 -2.139 1.00 0.00 H new ATOM 310 N GLY A 24 -14.497 1.783 -1.309 1.00 0.00 N ATOM 311 CA GLY A 24 -13.240 1.114 -0.943 1.00 0.00 C ATOM 312 C GLY A 24 -13.320 -0.403 -1.147 1.00 0.00 C ATOM 313 O GLY A 24 -14.406 -0.959 -1.314 1.00 0.00 O ATOM 0 H GLY A 24 -15.265 1.627 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.425 1.519 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.005 1.328 0.100 1.00 0.00 H new ATOM 317 N ASN A 25 -12.151 -1.066 -1.136 1.00 0.00 N ATOM 318 CA ASN A 25 -12.085 -2.521 -1.328 1.00 0.00 C ATOM 319 C ASN A 25 -11.569 -3.233 -0.062 1.00 0.00 C ATOM 320 O ASN A 25 -10.578 -2.791 0.522 1.00 0.00 O ATOM 321 CB ASN A 25 -11.141 -2.845 -2.494 1.00 0.00 C ATOM 322 CG ASN A 25 -11.561 -4.148 -3.161 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.109 -5.219 -2.766 1.00 0.00 O ATOM 324 ND2 ASN A 25 -12.411 -4.124 -4.149 1.00 0.00 N ATOM 0 H ASN A 25 -11.245 -0.619 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.093 -2.875 -1.542 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.157 -2.033 -3.221 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.117 -2.927 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.701 -4.995 -4.594 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.787 -3.234 -4.477 1.00 0.00 H new ATOM 331 N PRO A 26 -12.196 -4.330 0.365 1.00 0.00 N ATOM 332 CA PRO A 26 -11.749 -5.089 1.574 1.00 0.00 C ATOM 333 C PRO A 26 -10.512 -5.943 1.296 1.00 0.00 C ATOM 334 O PRO A 26 -9.726 -6.205 2.208 1.00 0.00 O ATOM 335 CB PRO A 26 -12.953 -5.956 1.918 1.00 0.00 C ATOM 336 CG PRO A 26 -13.613 -6.222 0.612 1.00 0.00 C ATOM 337 CD PRO A 26 -13.391 -4.968 -0.239 1.00 0.00 C ATOM 0 HA PRO A 26 -11.451 -4.428 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.648 -6.883 2.403 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.627 -5.444 2.605 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.184 -7.101 0.130 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.677 -6.419 0.746 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.222 -5.221 -1.286 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.256 -4.306 -0.207 1.00 0.00 H new ATOM 345 N ARG A 27 -10.325 -6.346 0.031 1.00 0.00 N ATOM 346 CA ARG A 27 -9.147 -7.135 -0.344 1.00 0.00 C ATOM 347 C ARG A 27 -7.903 -6.240 -0.296 1.00 0.00 C ATOM 348 O ARG A 27 -6.818 -6.693 0.073 1.00 0.00 O ATOM 349 CB ARG A 27 -9.307 -7.718 -1.753 1.00 0.00 C ATOM 350 CG ARG A 27 -10.145 -9.003 -1.695 1.00 0.00 C ATOM 351 CD ARG A 27 -10.841 -9.228 -3.041 1.00 0.00 C ATOM 352 NE ARG A 27 -11.810 -10.324 -2.938 1.00 0.00 N ATOM 353 CZ ARG A 27 -11.449 -11.620 -2.918 1.00 0.00 C ATOM 354 NH1 ARG A 27 -10.187 -11.991 -2.993 1.00 0.00 N ATOM 355 NH2 ARG A 27 -12.377 -12.534 -2.824 1.00 0.00 N ATOM 0 H ARG A 27 -10.964 -6.142 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.040 -7.961 0.360 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.788 -6.989 -2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.328 -7.931 -2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.507 -9.854 -1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.886 -8.929 -0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.347 -8.315 -3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.100 -9.459 -3.807 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.802 -10.094 -2.879 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.452 -11.288 -3.069 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.945 -12.982 -2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.358 -12.261 -2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.121 -13.521 -2.808 1.00 0.00 H new ATOM 369 N THR A 28 -8.090 -4.954 -0.629 1.00 0.00 N ATOM 370 CA THR A 28 -6.998 -3.989 -0.578 1.00 0.00 C ATOM 371 C THR A 28 -6.779 -3.600 0.898 1.00 0.00 C ATOM 372 O THR A 28 -7.111 -4.390 1.786 1.00 0.00 O ATOM 373 CB THR A 28 -7.340 -2.756 -1.443 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.436 -2.063 -0.865 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.698 -3.193 -2.868 1.00 0.00 C ATOM 0 H THR A 28 -8.983 -4.567 -0.934 1.00 0.00 H new ATOM 0 HA THR A 28 -6.081 -4.420 -0.979 1.00 0.00 H new ATOM 0 HB THR A 28 -6.472 -2.097 -1.485 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.955 -2.679 -0.306 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.937 -2.315 -3.468 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.851 -3.716 -3.312 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.561 -3.859 -2.839 1.00 0.00 H new ATOM 383 N ASN A 29 -6.242 -2.401 1.167 1.00 0.00 N ATOM 384 CA ASN A 29 -6.019 -1.956 2.541 1.00 0.00 C ATOM 385 C ASN A 29 -7.228 -1.169 3.082 1.00 0.00 C ATOM 386 O ASN A 29 -7.069 -0.318 3.958 1.00 0.00 O ATOM 387 CB ASN A 29 -4.746 -1.097 2.601 1.00 0.00 C ATOM 388 CG ASN A 29 -3.520 -1.993 2.779 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.739 -1.805 3.713 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.306 -2.966 1.934 1.00 0.00 N ATOM 0 H ASN A 29 -5.957 -1.730 0.454 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.894 -2.835 3.173 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.649 -0.511 1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.813 -0.390 3.428 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.492 -3.570 2.047 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.953 -3.121 1.161 1.00 0.00 H new ATOM 397 N GLY A 30 -8.437 -1.457 2.566 1.00 0.00 N ATOM 398 CA GLY A 30 -9.654 -0.770 3.014 1.00 0.00 C ATOM 399 C GLY A 30 -9.814 0.612 2.368 1.00 0.00 C ATOM 400 O GLY A 30 -10.605 1.430 2.846 1.00 0.00 O ATOM 0 H GLY A 30 -8.593 -2.158 1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.523 -1.383 2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.629 -0.661 4.098 1.00 0.00 H new ATOM 404 N MET A 31 -9.056 0.878 1.293 1.00 0.00 N ATOM 405 CA MET A 31 -9.118 2.173 0.613 1.00 0.00 C ATOM 406 C MET A 31 -9.571 2.001 -0.837 1.00 0.00 C ATOM 407 O MET A 31 -9.551 0.894 -1.378 1.00 0.00 O ATOM 408 CB MET A 31 -7.730 2.830 0.637 1.00 0.00 C ATOM 409 CG MET A 31 -7.543 3.656 1.919 1.00 0.00 C ATOM 410 SD MET A 31 -7.465 2.574 3.371 1.00 0.00 S ATOM 411 CE MET A 31 -6.017 3.319 4.158 1.00 0.00 C ATOM 0 H MET A 31 -8.398 0.216 0.881 1.00 0.00 H new ATOM 0 HA MET A 31 -9.839 2.804 1.132 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.958 2.063 0.577 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.611 3.472 -0.236 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.628 4.245 1.848 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.368 4.360 2.028 1.00 0.00 H new ATOM 0 HE1 MET A 31 -5.157 2.661 4.034 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.807 4.283 3.695 1.00 0.00 H new ATOM 0 HE3 MET A 31 -6.214 3.463 5.220 1.00 0.00 H new ATOM 421 N CYS A 32 -9.977 3.114 -1.450 1.00 0.00 N ATOM 422 CA CYS A 32 -10.436 3.111 -2.829 1.00 0.00 C ATOM 423 C CYS A 32 -9.225 3.009 -3.775 1.00 0.00 C ATOM 424 O CYS A 32 -8.171 2.523 -3.367 1.00 0.00 O ATOM 425 CB CYS A 32 -11.294 4.376 -3.080 1.00 0.00 C ATOM 426 SG CYS A 32 -10.293 5.887 -2.937 1.00 0.00 S ATOM 0 H CYS A 32 -9.995 4.032 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.067 2.245 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.740 4.325 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.114 4.411 -2.363 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.909 6.746 -2.180 1.00 0.00 H new ATOM 431 N SER A 33 -9.378 3.441 -5.029 1.00 0.00 N ATOM 432 CA SER A 33 -8.282 3.361 -5.995 1.00 0.00 C ATOM 433 C SER A 33 -7.192 4.407 -5.726 1.00 0.00 C ATOM 434 O SER A 33 -6.005 4.081 -5.702 1.00 0.00 O ATOM 435 CB SER A 33 -8.823 3.537 -7.418 1.00 0.00 C ATOM 436 OG SER A 33 -8.124 2.659 -8.288 1.00 0.00 O ATOM 0 H SER A 33 -10.240 3.845 -5.395 1.00 0.00 H new ATOM 0 HA SER A 33 -7.829 2.376 -5.887 1.00 0.00 H new ATOM 0 HB2 SER A 33 -9.891 3.322 -7.444 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.697 4.570 -7.744 1.00 0.00 H new ATOM 0 HG SER A 33 -8.465 2.763 -9.201 1.00 0.00 H new ATOM 442 N VAL A 34 -7.604 5.664 -5.571 1.00 0.00 N ATOM 443 CA VAL A 34 -6.655 6.767 -5.356 1.00 0.00 C ATOM 444 C VAL A 34 -5.944 6.664 -4.005 1.00 0.00 C ATOM 445 O VAL A 34 -4.711 6.670 -3.946 1.00 0.00 O ATOM 446 CB VAL A 34 -7.387 8.124 -5.438 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.375 9.278 -5.423 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.195 8.205 -6.734 1.00 0.00 C ATOM 0 H VAL A 34 -8.583 5.948 -5.589 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.903 6.696 -6.142 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.051 8.205 -4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.906 10.228 -5.481 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.796 9.242 -4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.704 9.184 -6.277 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.708 9.165 -6.783 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.524 8.107 -7.588 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.929 7.400 -6.756 1.00 0.00 H new ATOM 458 N CYS A 35 -6.723 6.597 -2.925 1.00 0.00 N ATOM 459 CA CYS A 35 -6.165 6.528 -1.568 1.00 0.00 C ATOM 460 C CYS A 35 -5.197 5.355 -1.405 1.00 0.00 C ATOM 461 O CYS A 35 -4.201 5.466 -0.686 1.00 0.00 O ATOM 462 CB CYS A 35 -7.295 6.396 -0.544 1.00 0.00 C ATOM 463 SG CYS A 35 -8.314 7.894 -0.558 1.00 0.00 S ATOM 0 H CYS A 35 -7.742 6.589 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.610 7.450 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.909 5.526 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.880 6.237 0.451 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.321 7.726 -1.363 1.00 0.00 H new ATOM 468 N TYR A 36 -5.506 4.229 -2.054 1.00 0.00 N ATOM 469 CA TYR A 36 -4.665 3.031 -1.954 1.00 0.00 C ATOM 470 C TYR A 36 -3.235 3.285 -2.440 1.00 0.00 C ATOM 471 O TYR A 36 -2.280 2.831 -1.808 1.00 0.00 O ATOM 472 CB TYR A 36 -5.295 1.866 -2.740 1.00 0.00 C ATOM 473 CG TYR A 36 -4.506 0.589 -2.512 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.319 0.102 -1.209 1.00 0.00 C ATOM 475 CD2 TYR A 36 -3.954 -0.098 -3.602 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.582 -1.068 -1.000 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.220 -1.269 -3.390 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.031 -1.753 -2.090 1.00 0.00 C ATOM 479 OH TYR A 36 -2.298 -2.905 -1.882 1.00 0.00 O ATOM 0 H TYR A 36 -6.326 4.121 -2.651 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.608 2.765 -0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.329 1.724 -2.426 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.315 2.104 -3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.744 0.630 -0.368 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.096 0.277 -4.605 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.438 -1.443 0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.798 -1.801 -4.230 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.988 -3.256 -2.743 1.00 0.00 H new ATOM 489 N LYS A 37 -3.091 3.991 -3.559 1.00 0.00 N ATOM 490 CA LYS A 37 -1.767 4.274 -4.113 1.00 0.00 C ATOM 491 C LYS A 37 -1.052 5.323 -3.270 1.00 0.00 C ATOM 492 O LYS A 37 0.128 5.175 -2.949 1.00 0.00 O ATOM 493 CB LYS A 37 -1.904 4.774 -5.554 1.00 0.00 C ATOM 494 CG LYS A 37 -0.545 4.704 -6.255 1.00 0.00 C ATOM 495 CD LYS A 37 -0.668 5.271 -7.675 1.00 0.00 C ATOM 496 CE LYS A 37 -0.466 6.787 -7.645 1.00 0.00 C ATOM 497 NZ LYS A 37 -0.237 7.286 -9.030 1.00 0.00 N ATOM 0 H LYS A 37 -3.867 4.376 -4.097 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.180 3.356 -4.103 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.633 4.168 -6.092 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.275 5.799 -5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.196 5.269 -5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.197 3.672 -6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.073 4.809 -8.327 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.648 5.033 -8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.341 7.272 -7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.384 7.039 -7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.100 8.317 -9.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.610 6.832 -9.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.061 7.058 -9.622 1.00 0.00 H new ATOM 511 N GLU A 38 -1.775 6.396 -2.935 1.00 0.00 N ATOM 512 CA GLU A 38 -1.212 7.498 -2.146 1.00 0.00 C ATOM 513 C GLU A 38 -0.605 7.018 -0.824 1.00 0.00 C ATOM 514 O GLU A 38 0.439 7.526 -0.405 1.00 0.00 O ATOM 515 CB GLU A 38 -2.300 8.533 -1.842 1.00 0.00 C ATOM 516 CG GLU A 38 -2.716 9.243 -3.131 1.00 0.00 C ATOM 517 CD GLU A 38 -1.665 10.279 -3.520 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.664 11.344 -2.926 1.00 0.00 O ATOM 519 OE2 GLU A 38 -0.880 9.991 -4.408 1.00 0.00 O ATOM 0 H GLU A 38 -2.752 6.526 -3.198 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.416 7.942 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.163 8.044 -1.391 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.931 9.260 -1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.836 8.516 -3.934 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.682 9.728 -2.993 1.00 0.00 H new ATOM 526 N HIS A 39 -1.262 6.054 -0.159 1.00 0.00 N ATOM 527 CA HIS A 39 -0.748 5.556 1.124 1.00 0.00 C ATOM 528 C HIS A 39 0.284 4.438 0.940 1.00 0.00 C ATOM 529 O HIS A 39 1.223 4.323 1.730 1.00 0.00 O ATOM 530 CB HIS A 39 -1.907 5.154 2.073 1.00 0.00 C ATOM 531 CG HIS A 39 -2.533 3.810 1.751 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.007 2.552 1.590 1.00 0.00 N flip ATOM 533 CD2 HIS A 39 -3.906 3.652 1.662 1.00 0.00 C flip ATOM 534 CE1 HIS A 39 -3.030 1.631 1.411 1.00 0.00 C flip ATOM 535 NE2 HIS A 39 -4.152 2.346 1.466 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.126 5.615 -0.478 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.214 6.375 1.605 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.533 5.133 3.097 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.679 5.922 2.031 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.645 4.436 1.737 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.936 0.566 1.260 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.087 1.949 1.371 1.00 0.00 H new ATOM 544 N LEU A 40 0.108 3.620 -0.104 1.00 0.00 N ATOM 545 CA LEU A 40 1.039 2.517 -0.375 1.00 0.00 C ATOM 546 C LEU A 40 2.440 3.047 -0.706 1.00 0.00 C ATOM 547 O LEU A 40 3.444 2.418 -0.367 1.00 0.00 O ATOM 548 CB LEU A 40 0.519 1.667 -1.540 1.00 0.00 C ATOM 549 CG LEU A 40 1.304 0.353 -1.610 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.899 -0.549 -0.443 1.00 0.00 C ATOM 551 CD2 LEU A 40 0.988 -0.354 -2.931 1.00 0.00 C ATOM 0 H LEU A 40 -0.661 3.698 -0.769 1.00 0.00 H new ATOM 0 HA LEU A 40 1.107 1.902 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.543 1.461 -1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.623 2.214 -2.477 1.00 0.00 H new ATOM 0 HG LEU A 40 2.372 0.563 -1.551 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.458 -1.483 -0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.118 -0.046 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.169 -0.761 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.545 -1.290 -2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.080 -0.564 -2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.275 0.287 -3.765 1.00 0.00 H new ATOM 563 N GLN A 41 2.491 4.211 -1.358 1.00 0.00 N ATOM 564 CA GLN A 41 3.767 4.829 -1.720 1.00 0.00 C ATOM 565 C GLN A 41 4.487 5.314 -0.458 1.00 0.00 C ATOM 566 O GLN A 41 5.708 5.197 -0.346 1.00 0.00 O ATOM 567 CB GLN A 41 3.515 6.009 -2.663 1.00 0.00 C ATOM 568 CG GLN A 41 4.787 6.349 -3.439 1.00 0.00 C ATOM 569 CD GLN A 41 4.567 7.630 -4.235 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.640 7.623 -5.464 1.00 0.00 O ATOM 571 NE2 GLN A 41 4.292 8.737 -3.602 1.00 0.00 N ATOM 0 H GLN A 41 1.668 4.741 -1.644 1.00 0.00 H new ATOM 0 HA GLN A 41 4.394 4.093 -2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.712 5.763 -3.358 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.187 6.877 -2.091 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.623 6.474 -2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.046 5.530 -4.110 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.232 8.741 -2.584 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.137 9.599 -4.125 1.00 0.00 H new ATOM 580 N ARG A 42 3.711 5.853 0.487 1.00 0.00 N ATOM 581 CA ARG A 42 4.264 6.355 1.747 1.00 0.00 C ATOM 582 C ARG A 42 4.693 5.202 2.662 1.00 0.00 C ATOM 583 O ARG A 42 5.650 5.337 3.427 1.00 0.00 O ATOM 584 CB ARG A 42 3.213 7.205 2.472 1.00 0.00 C ATOM 585 CG ARG A 42 3.209 8.624 1.900 1.00 0.00 C ATOM 586 CD ARG A 42 2.067 9.421 2.532 1.00 0.00 C ATOM 587 NE ARG A 42 2.403 9.786 3.913 1.00 0.00 N ATOM 588 CZ ARG A 42 1.718 10.707 4.612 1.00 0.00 C ATOM 589 NH1 ARG A 42 0.698 11.356 4.093 1.00 0.00 N ATOM 590 NH2 ARG A 42 2.075 10.966 5.840 1.00 0.00 N ATOM 0 H ARG A 42 2.699 5.953 0.403 1.00 0.00 H new ATOM 0 HA ARG A 42 5.140 6.960 1.513 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.227 6.755 2.359 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.429 7.234 3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.163 9.112 2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.089 8.591 0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.876 10.321 1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.151 8.830 2.517 1.00 0.00 H new ATOM 0 HE ARG A 42 3.191 9.320 4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.407 11.166 3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.198 12.049 4.650 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.864 10.472 6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.565 11.662 6.383 1.00 0.00 H new ATOM 604 N GLN A 43 3.977 4.077 2.581 1.00 0.00 N ATOM 605 CA GLN A 43 4.290 2.911 3.411 1.00 0.00 C ATOM 606 C GLN A 43 5.514 2.174 2.869 1.00 0.00 C ATOM 607 O GLN A 43 6.320 1.647 3.640 1.00 0.00 O ATOM 608 CB GLN A 43 3.091 1.959 3.444 1.00 0.00 C ATOM 609 CG GLN A 43 2.054 2.478 4.443 1.00 0.00 C ATOM 610 CD GLN A 43 2.492 2.150 5.866 1.00 0.00 C ATOM 611 OE1 GLN A 43 3.424 2.764 6.389 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.874 1.213 6.532 1.00 0.00 N ATOM 0 H GLN A 43 3.183 3.949 1.954 1.00 0.00 H new ATOM 0 HA GLN A 43 4.510 3.257 4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.648 1.881 2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.416 0.958 3.728 1.00 0.00 H new ATOM 0 HG2 GLN A 43 1.935 3.556 4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.083 2.027 4.239 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.103 0.704 6.100 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.162 0.989 7.484 1.00 0.00 H new