USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 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 -114:sc= -1.37 (180deg=-3.35!) USER MOD Set 1.2: A 39 HIS : no HD1:sc= 0 X(o=-1.4,f=-1.5) USER MOD Set 2.1: A 16 CYS SG : rot -127:sc= 1.91 USER MOD Set 2.2: A 18 THR OG1 : rot -168:sc= 1.87 USER MOD Set 2.3: A 20 CYS SG : rot -102:sc= 0.274 USER MOD Set 2.4: A 32 CYS SG : rot -128:sc= 1.43 USER MOD Set 2.5: A 35 CYS SG : rot 89:sc= 1.01 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= -1.29 X(o=-1.3,f=-1.2) USER MOD Single : A 28 THR OG1 : rot -13:sc= 0.434 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.144 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= -0.669 K(o=-0.67,f=-1.2) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.159 -0.645 1.980 1.00 0.00 N ATOM 175 CA MET A 14 -16.817 -0.343 2.473 1.00 0.00 C ATOM 176 C MET A 14 -16.311 0.995 1.922 1.00 0.00 C ATOM 177 O MET A 14 -15.560 1.036 0.944 1.00 0.00 O ATOM 178 CB MET A 14 -15.848 -1.468 2.093 1.00 0.00 C ATOM 179 CG MET A 14 -15.964 -2.610 3.108 1.00 0.00 C ATOM 180 SD MET A 14 -15.160 -2.129 4.658 1.00 0.00 S ATOM 181 CE MET A 14 -15.611 -3.599 5.612 1.00 0.00 C ATOM 0 HA MET A 14 -16.867 -0.265 3.559 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.074 -1.834 1.091 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.826 -1.090 2.071 1.00 0.00 H new ATOM 0 HG2 MET A 14 -17.013 -2.845 3.288 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.499 -3.512 2.710 1.00 0.00 H new ATOM 0 HE1 MET A 14 -15.210 -3.515 6.622 1.00 0.00 H new ATOM 0 HE2 MET A 14 -16.697 -3.683 5.659 1.00 0.00 H new ATOM 0 HE3 MET A 14 -15.199 -4.486 5.131 1.00 0.00 H new ATOM 191 N LEU A 15 -16.726 2.086 2.566 1.00 0.00 N ATOM 192 CA LEU A 15 -16.301 3.420 2.148 1.00 0.00 C ATOM 193 C LEU A 15 -14.861 3.655 2.604 1.00 0.00 C ATOM 194 O LEU A 15 -14.468 3.186 3.673 1.00 0.00 O ATOM 195 CB LEU A 15 -17.252 4.481 2.752 1.00 0.00 C ATOM 196 CG LEU A 15 -18.018 5.223 1.640 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.901 4.243 0.856 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.906 6.301 2.272 1.00 0.00 C ATOM 0 H LEU A 15 -17.351 2.072 3.372 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.342 3.502 1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.959 4.000 3.428 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.679 5.195 3.344 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.299 5.679 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.436 4.781 0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.277 3.472 0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.618 3.778 1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.450 6.829 1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.615 5.834 2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.285 7.008 2.822 1.00 0.00 H new ATOM 210 N CYS A 16 -14.073 4.361 1.775 1.00 0.00 N ATOM 211 CA CYS A 16 -12.652 4.649 2.067 1.00 0.00 C ATOM 212 C CYS A 16 -12.389 4.994 3.539 1.00 0.00 C ATOM 213 O CYS A 16 -13.087 5.825 4.124 1.00 0.00 O ATOM 214 CB CYS A 16 -12.184 5.819 1.199 1.00 0.00 C ATOM 215 SG CYS A 16 -10.375 5.831 1.122 1.00 0.00 S ATOM 0 H CYS A 16 -14.397 4.747 0.888 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.097 3.738 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.600 5.730 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.547 6.760 1.613 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.934 7.007 1.458 1.00 0.00 H new ATOM 220 N SER A 17 -11.375 4.347 4.122 1.00 0.00 N ATOM 221 CA SER A 17 -11.016 4.589 5.522 1.00 0.00 C ATOM 222 C SER A 17 -10.507 6.020 5.723 1.00 0.00 C ATOM 223 O SER A 17 -10.624 6.569 6.821 1.00 0.00 O ATOM 224 CB SER A 17 -9.951 3.589 5.975 1.00 0.00 C ATOM 225 OG SER A 17 -10.541 2.299 6.078 1.00 0.00 O ATOM 0 H SER A 17 -10.792 3.656 3.650 1.00 0.00 H new ATOM 0 HA SER A 17 -11.913 4.457 6.127 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.126 3.570 5.263 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.536 3.891 6.937 1.00 0.00 H new ATOM 0 HG SER A 17 -9.864 1.652 6.366 1.00 0.00 H new ATOM 231 N THR A 18 -9.956 6.625 4.661 1.00 0.00 N ATOM 232 CA THR A 18 -9.452 7.996 4.747 1.00 0.00 C ATOM 233 C THR A 18 -10.602 9.025 4.666 1.00 0.00 C ATOM 234 O THR A 18 -10.403 10.197 4.991 1.00 0.00 O ATOM 235 CB THR A 18 -8.428 8.263 3.634 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.077 8.205 2.374 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.303 7.219 3.688 1.00 0.00 C ATOM 0 H THR A 18 -9.850 6.190 3.745 1.00 0.00 H new ATOM 0 HA THR A 18 -8.964 8.109 5.715 1.00 0.00 H new ATOM 0 HB THR A 18 -7.994 9.253 3.776 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.405 8.191 1.660 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.583 7.418 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.802 7.274 4.654 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.724 6.223 3.554 1.00 0.00 H new ATOM 245 N GLY A 19 -11.813 8.581 4.270 1.00 0.00 N ATOM 246 CA GLY A 19 -12.975 9.471 4.203 1.00 0.00 C ATOM 247 C GLY A 19 -12.984 10.364 2.963 1.00 0.00 C ATOM 248 O GLY A 19 -13.416 11.519 3.041 1.00 0.00 O ATOM 0 H GLY A 19 -12.004 7.618 3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.885 8.871 4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.995 10.099 5.094 1.00 0.00 H new ATOM 252 N CYS A 20 -12.537 9.833 1.825 1.00 0.00 N ATOM 253 CA CYS A 20 -12.535 10.617 0.585 1.00 0.00 C ATOM 254 C CYS A 20 -13.946 10.705 -0.041 1.00 0.00 C ATOM 255 O CYS A 20 -14.147 11.456 -1.000 1.00 0.00 O ATOM 256 CB CYS A 20 -11.523 10.035 -0.421 1.00 0.00 C ATOM 257 SG CYS A 20 -11.977 8.342 -0.877 1.00 0.00 S ATOM 0 H CYS A 20 -12.178 8.883 1.733 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.229 11.632 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.488 10.661 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.524 10.044 0.014 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.215 7.502 -0.241 1.00 0.00 H new ATOM 262 N GLY A 21 -14.919 9.950 0.503 1.00 0.00 N ATOM 263 CA GLY A 21 -16.290 9.974 -0.015 1.00 0.00 C ATOM 264 C GLY A 21 -16.509 9.012 -1.195 1.00 0.00 C ATOM 265 O GLY A 21 -17.587 9.013 -1.794 1.00 0.00 O ATOM 0 H GLY A 21 -14.778 9.322 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.980 9.716 0.789 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.534 10.988 -0.331 1.00 0.00 H new ATOM 269 N PHE A 22 -15.501 8.197 -1.528 1.00 0.00 N ATOM 270 CA PHE A 22 -15.617 7.248 -2.633 1.00 0.00 C ATOM 271 C PHE A 22 -15.679 5.822 -2.092 1.00 0.00 C ATOM 272 O PHE A 22 -15.504 5.601 -0.893 1.00 0.00 O ATOM 273 CB PHE A 22 -14.415 7.395 -3.571 1.00 0.00 C ATOM 274 CG PHE A 22 -14.529 8.694 -4.333 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.023 9.877 -3.782 1.00 0.00 C ATOM 276 CD2 PHE A 22 -15.147 8.719 -5.590 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.132 11.082 -4.487 1.00 0.00 C ATOM 278 CE2 PHE A 22 -15.259 9.924 -6.294 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.753 11.107 -5.742 1.00 0.00 C ATOM 0 H PHE A 22 -14.601 8.178 -1.048 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.532 7.458 -3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.488 7.377 -2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.377 6.556 -4.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -13.548 9.860 -2.812 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -15.538 7.807 -6.017 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.737 11.993 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -15.736 9.941 -7.263 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.841 12.037 -6.283 1.00 0.00 H new ATOM 289 N TYR A 23 -15.951 4.868 -2.982 1.00 0.00 N ATOM 290 CA TYR A 23 -16.059 3.468 -2.583 1.00 0.00 C ATOM 291 C TYR A 23 -14.677 2.839 -2.396 1.00 0.00 C ATOM 292 O TYR A 23 -13.728 3.169 -3.111 1.00 0.00 O ATOM 293 CB TYR A 23 -16.854 2.682 -3.633 1.00 0.00 C ATOM 294 CG TYR A 23 -17.492 1.474 -2.984 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.563 1.640 -2.093 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.011 0.191 -3.267 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.149 0.521 -1.486 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.598 -0.925 -2.661 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.665 -0.763 -1.772 1.00 0.00 C ATOM 300 OH TYR A 23 -19.239 -1.870 -1.176 1.00 0.00 O ATOM 0 H TYR A 23 -16.099 5.039 -3.977 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.583 3.428 -1.628 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.621 3.318 -4.075 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.195 2.368 -4.443 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.936 2.630 -1.875 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.187 0.062 -3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.972 0.648 -0.799 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.226 -1.915 -2.881 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.784 -2.681 -1.485 1.00 0.00 H new ATOM 310 N GLY A 24 -14.577 1.920 -1.428 1.00 0.00 N ATOM 311 CA GLY A 24 -13.319 1.226 -1.139 1.00 0.00 C ATOM 312 C GLY A 24 -13.478 -0.277 -1.356 1.00 0.00 C ATOM 313 O GLY A 24 -14.597 -0.765 -1.542 1.00 0.00 O ATOM 0 H GLY A 24 -15.355 1.640 -0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.528 1.611 -1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.017 1.421 -0.110 1.00 0.00 H new ATOM 317 N ASN A 25 -12.356 -1.010 -1.343 1.00 0.00 N ATOM 318 CA ASN A 25 -12.397 -2.465 -1.555 1.00 0.00 C ATOM 319 C ASN A 25 -12.008 -3.214 -0.271 1.00 0.00 C ATOM 320 O ASN A 25 -11.104 -2.772 0.445 1.00 0.00 O ATOM 321 CB ASN A 25 -11.426 -2.852 -2.681 1.00 0.00 C ATOM 322 CG ASN A 25 -11.971 -4.048 -3.457 1.00 0.00 C ATOM 323 OD1 ASN A 25 -13.061 -3.973 -4.026 1.00 0.00 O ATOM 324 ND2 ASN A 25 -11.278 -5.149 -3.515 1.00 0.00 N ATOM 0 H ASN A 25 -11.423 -0.628 -1.191 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.414 -2.743 -1.830 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.283 -2.007 -3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.450 -3.095 -2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.638 -5.951 -4.032 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.376 -5.209 -3.043 1.00 0.00 H new ATOM 331 N PRO A 26 -12.650 -4.337 0.040 1.00 0.00 N ATOM 332 CA PRO A 26 -12.321 -5.126 1.266 1.00 0.00 C ATOM 333 C PRO A 26 -11.030 -5.929 1.110 1.00 0.00 C ATOM 334 O PRO A 26 -10.319 -6.157 2.091 1.00 0.00 O ATOM 335 CB PRO A 26 -13.530 -6.030 1.444 1.00 0.00 C ATOM 336 CG PRO A 26 -14.054 -6.252 0.065 1.00 0.00 C ATOM 337 CD PRO A 26 -13.750 -4.977 -0.724 1.00 0.00 C ATOM 0 HA PRO A 26 -12.137 -4.489 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.252 -6.972 1.917 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -14.281 -5.563 2.081 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.578 -7.117 -0.397 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -15.126 -6.450 0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.447 -5.203 -1.747 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.623 -4.328 -0.786 1.00 0.00 H new ATOM 345 N ARG A 27 -10.714 -6.329 -0.126 1.00 0.00 N ATOM 346 CA ARG A 27 -9.475 -7.073 -0.388 1.00 0.00 C ATOM 347 C ARG A 27 -8.264 -6.131 -0.252 1.00 0.00 C ATOM 348 O ARG A 27 -7.167 -6.568 0.096 1.00 0.00 O ATOM 349 CB ARG A 27 -9.488 -7.689 -1.797 1.00 0.00 C ATOM 350 CG ARG A 27 -10.755 -8.531 -2.004 1.00 0.00 C ATOM 351 CD ARG A 27 -10.758 -9.098 -3.428 1.00 0.00 C ATOM 352 NE ARG A 27 -11.826 -10.093 -3.587 1.00 0.00 N ATOM 353 CZ ARG A 27 -12.166 -10.614 -4.784 1.00 0.00 C ATOM 354 NH1 ARG A 27 -11.574 -10.242 -5.900 1.00 0.00 N ATOM 355 NH2 ARG A 27 -13.116 -11.509 -4.841 1.00 0.00 N ATOM 0 H ARG A 27 -11.288 -6.154 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.401 -7.879 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.443 -6.899 -2.546 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.604 -8.311 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.789 -9.342 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.643 -7.920 -1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.897 -8.290 -4.146 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.793 -9.555 -3.645 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.332 -10.403 -2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.834 -9.540 -5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.855 -10.656 -6.789 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.590 -11.805 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.384 -11.912 -5.739 1.00 0.00 H new ATOM 369 N THR A 28 -8.491 -4.829 -0.499 1.00 0.00 N ATOM 370 CA THR A 28 -7.436 -3.827 -0.372 1.00 0.00 C ATOM 371 C THR A 28 -7.339 -3.408 1.109 1.00 0.00 C ATOM 372 O THR A 28 -7.691 -4.197 1.989 1.00 0.00 O ATOM 373 CB THR A 28 -7.755 -2.627 -1.293 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.961 -2.008 -0.866 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.916 -3.106 -2.740 1.00 0.00 C ATOM 0 H THR A 28 -9.395 -4.454 -0.786 1.00 0.00 H new ATOM 0 HA THR A 28 -6.472 -4.230 -0.681 1.00 0.00 H new ATOM 0 HB THR A 28 -6.935 -1.910 -1.240 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.425 -2.597 -0.235 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.141 -2.254 -3.382 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.991 -3.577 -3.072 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.731 -3.828 -2.796 1.00 0.00 H new ATOM 383 N ASN A 29 -6.884 -2.179 1.392 1.00 0.00 N ATOM 384 CA ASN A 29 -6.775 -1.698 2.771 1.00 0.00 C ATOM 385 C ASN A 29 -8.067 -0.982 3.217 1.00 0.00 C ATOM 386 O ASN A 29 -8.011 -0.087 4.064 1.00 0.00 O ATOM 387 CB ASN A 29 -5.569 -0.739 2.882 1.00 0.00 C ATOM 388 CG ASN A 29 -4.610 -1.197 3.981 1.00 0.00 C ATOM 389 OD1 ASN A 29 -4.850 -0.943 5.162 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.532 -1.854 3.658 1.00 0.00 N ATOM 0 H ASN A 29 -6.588 -1.505 0.686 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.627 -2.555 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.043 -0.697 1.928 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.920 0.270 3.097 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.884 -2.159 4.384 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.336 -2.063 2.679 1.00 0.00 H new ATOM 397 N GLY A 30 -9.216 -1.340 2.621 1.00 0.00 N ATOM 398 CA GLY A 30 -10.471 -0.676 2.955 1.00 0.00 C ATOM 399 C GLY A 30 -10.512 0.742 2.365 1.00 0.00 C ATOM 400 O GLY A 30 -11.342 1.558 2.767 1.00 0.00 O ATOM 0 H GLY A 30 -9.295 -2.074 1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.309 -1.258 2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.585 -0.628 4.038 1.00 0.00 H new ATOM 404 N MET A 31 -9.609 1.035 1.409 1.00 0.00 N ATOM 405 CA MET A 31 -9.549 2.347 0.778 1.00 0.00 C ATOM 406 C MET A 31 -9.737 2.208 -0.733 1.00 0.00 C ATOM 407 O MET A 31 -9.623 1.109 -1.282 1.00 0.00 O ATOM 408 CB MET A 31 -8.197 3.007 1.083 1.00 0.00 C ATOM 409 CG MET A 31 -8.114 3.359 2.583 1.00 0.00 C ATOM 410 SD MET A 31 -6.414 3.162 3.188 1.00 0.00 S ATOM 411 CE MET A 31 -5.625 4.357 2.081 1.00 0.00 C ATOM 0 H MET A 31 -8.915 0.373 1.064 1.00 0.00 H new ATOM 0 HA MET A 31 -10.348 2.973 1.175 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.384 2.333 0.813 1.00 0.00 H new ATOM 0 HB3 MET A 31 -8.078 3.908 0.481 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.446 4.385 2.741 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.786 2.716 3.151 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.950 3.834 1.403 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.389 4.877 1.503 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.060 5.080 2.669 1.00 0.00 H new ATOM 421 N CYS A 32 -10.045 3.324 -1.390 1.00 0.00 N ATOM 422 CA CYS A 32 -10.276 3.335 -2.827 1.00 0.00 C ATOM 423 C CYS A 32 -8.949 3.208 -3.598 1.00 0.00 C ATOM 424 O CYS A 32 -7.924 2.846 -3.024 1.00 0.00 O ATOM 425 CB CYS A 32 -11.056 4.612 -3.215 1.00 0.00 C ATOM 426 SG CYS A 32 -10.060 6.103 -2.926 1.00 0.00 S ATOM 0 H CYS A 32 -10.140 4.236 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 32 -10.881 2.472 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.343 4.561 -4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -11.977 4.669 -2.635 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.738 6.945 -2.204 1.00 0.00 H new ATOM 431 N SER A 33 -8.997 3.465 -4.905 1.00 0.00 N ATOM 432 CA SER A 33 -7.816 3.336 -5.769 1.00 0.00 C ATOM 433 C SER A 33 -6.818 4.486 -5.589 1.00 0.00 C ATOM 434 O SER A 33 -5.605 4.274 -5.666 1.00 0.00 O ATOM 435 CB SER A 33 -8.259 3.272 -7.242 1.00 0.00 C ATOM 436 OG SER A 33 -9.552 3.855 -7.395 1.00 0.00 O ATOM 0 H SER A 33 -9.841 3.765 -5.393 1.00 0.00 H new ATOM 0 HA SER A 33 -7.307 2.417 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.539 3.798 -7.869 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.278 2.235 -7.579 1.00 0.00 H new ATOM 0 HG SER A 33 -9.822 3.810 -8.336 1.00 0.00 H new ATOM 442 N VAL A 34 -7.327 5.700 -5.392 1.00 0.00 N ATOM 443 CA VAL A 34 -6.461 6.877 -5.254 1.00 0.00 C ATOM 444 C VAL A 34 -5.726 6.872 -3.906 1.00 0.00 C ATOM 445 O VAL A 34 -4.511 7.078 -3.853 1.00 0.00 O ATOM 446 CB VAL A 34 -7.280 8.176 -5.394 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.331 9.344 -5.640 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.249 8.078 -6.581 1.00 0.00 C ATOM 0 H VAL A 34 -8.325 5.898 -5.324 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.721 6.834 -6.053 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.848 8.329 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.906 10.265 -5.740 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.641 9.436 -4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.767 9.168 -6.556 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.818 9.004 -6.664 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.684 7.916 -7.499 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.933 7.244 -6.424 1.00 0.00 H new ATOM 458 N CYS A 35 -6.478 6.661 -2.828 1.00 0.00 N ATOM 459 CA CYS A 35 -5.916 6.652 -1.475 1.00 0.00 C ATOM 460 C CYS A 35 -5.040 5.422 -1.234 1.00 0.00 C ATOM 461 O CYS A 35 -4.050 5.500 -0.505 1.00 0.00 O ATOM 462 CB CYS A 35 -7.039 6.681 -0.428 1.00 0.00 C ATOM 463 SG CYS A 35 -8.084 8.149 -0.661 1.00 0.00 S ATOM 0 H CYS A 35 -7.483 6.493 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.296 7.543 -1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.645 5.779 -0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.610 6.687 0.574 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.043 7.871 -1.493 1.00 0.00 H new ATOM 468 N TYR A 36 -5.415 4.289 -1.833 1.00 0.00 N ATOM 469 CA TYR A 36 -4.657 3.049 -1.655 1.00 0.00 C ATOM 470 C TYR A 36 -3.295 3.127 -2.345 1.00 0.00 C ATOM 471 O TYR A 36 -2.356 2.469 -1.904 1.00 0.00 O ATOM 472 CB TYR A 36 -5.464 1.843 -2.179 1.00 0.00 C ATOM 473 CG TYR A 36 -4.717 0.537 -1.948 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.516 0.055 -0.646 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.231 -0.189 -3.042 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.831 -1.153 -0.445 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.545 -1.395 -2.839 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.346 -1.876 -1.540 1.00 0.00 C ATOM 479 OH TYR A 36 -2.677 -3.068 -1.338 1.00 0.00 O ATOM 0 H TYR A 36 -6.231 4.205 -2.440 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.482 2.913 -0.588 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.432 1.805 -1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.661 1.969 -3.244 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.888 0.613 0.201 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.385 0.181 -4.045 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.678 -1.525 0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.170 -1.952 -3.685 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.408 -3.443 -2.203 1.00 0.00 H new ATOM 489 N LYS A 37 -3.174 3.933 -3.408 1.00 0.00 N ATOM 490 CA LYS A 37 -1.896 4.069 -4.110 1.00 0.00 C ATOM 491 C LYS A 37 -0.966 4.988 -3.328 1.00 0.00 C ATOM 492 O LYS A 37 0.210 4.678 -3.133 1.00 0.00 O ATOM 493 CB LYS A 37 -2.121 4.637 -5.521 1.00 0.00 C ATOM 494 CG LYS A 37 -1.032 4.119 -6.471 1.00 0.00 C ATOM 495 CD LYS A 37 -1.564 4.094 -7.908 1.00 0.00 C ATOM 496 CE LYS A 37 -1.439 5.486 -8.528 1.00 0.00 C ATOM 497 NZ LYS A 37 -1.557 5.383 -10.011 1.00 0.00 N ATOM 0 H LYS A 37 -3.934 4.492 -3.795 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.438 3.083 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.105 4.345 -5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.102 5.726 -5.491 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.151 4.758 -6.411 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.721 3.118 -6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.005 3.370 -8.501 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.606 3.775 -7.915 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.216 6.142 -8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.481 5.931 -8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.472 6.330 -10.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.800 4.771 -10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.481 4.976 -10.258 1.00 0.00 H new ATOM 511 N GLU A 38 -1.511 6.124 -2.878 1.00 0.00 N ATOM 512 CA GLU A 38 -0.735 7.099 -2.111 1.00 0.00 C ATOM 513 C GLU A 38 -0.293 6.503 -0.776 1.00 0.00 C ATOM 514 O GLU A 38 0.825 6.748 -0.318 1.00 0.00 O ATOM 515 CB GLU A 38 -1.578 8.359 -1.863 1.00 0.00 C ATOM 516 CG GLU A 38 -1.759 9.141 -3.179 1.00 0.00 C ATOM 517 CD GLU A 38 -0.829 10.354 -3.215 1.00 0.00 C ATOM 518 OE1 GLU A 38 0.361 10.167 -3.028 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.322 11.449 -3.434 1.00 0.00 O ATOM 0 H GLU A 38 -2.484 6.388 -3.032 1.00 0.00 H new ATOM 0 HA GLU A 38 0.152 7.365 -2.686 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.551 8.081 -1.459 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.092 8.991 -1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.549 8.490 -4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.795 9.467 -3.276 1.00 0.00 H new ATOM 526 N HIS A 39 -1.182 5.724 -0.158 1.00 0.00 N ATOM 527 CA HIS A 39 -0.890 5.091 1.130 1.00 0.00 C ATOM 528 C HIS A 39 0.227 4.052 0.993 1.00 0.00 C ATOM 529 O HIS A 39 1.085 3.939 1.866 1.00 0.00 O ATOM 530 CB HIS A 39 -2.152 4.401 1.659 1.00 0.00 C ATOM 531 CG HIS A 39 -1.987 4.075 3.116 1.00 0.00 C ATOM 532 ND1 HIS A 39 -1.989 5.055 4.093 1.00 0.00 N ATOM 533 CD2 HIS A 39 -1.838 2.882 3.779 1.00 0.00 C ATOM 534 CE1 HIS A 39 -1.849 4.442 5.280 1.00 0.00 C ATOM 535 NE2 HIS A 39 -1.751 3.117 5.148 1.00 0.00 N ATOM 0 H HIS A 39 -2.110 5.516 -0.528 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.563 5.866 1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.017 5.049 1.519 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.342 3.489 1.093 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.795 1.910 3.310 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.819 4.959 6.228 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.637 2.426 5.890 1.00 0.00 H new ATOM 544 N LEU A 40 0.177 3.274 -0.091 1.00 0.00 N ATOM 545 CA LEU A 40 1.164 2.216 -0.319 1.00 0.00 C ATOM 546 C LEU A 40 2.540 2.780 -0.688 1.00 0.00 C ATOM 547 O LEU A 40 3.559 2.279 -0.208 1.00 0.00 O ATOM 548 CB LEU A 40 0.660 1.265 -1.426 1.00 0.00 C ATOM 549 CG LEU A 40 0.702 -0.194 -0.949 1.00 0.00 C ATOM 550 CD1 LEU A 40 -0.347 -0.400 0.153 1.00 0.00 C ATOM 551 CD2 LEU A 40 0.392 -1.124 -2.127 1.00 0.00 C ATOM 0 H LEU A 40 -0.531 3.356 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 40 1.283 1.664 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.359 1.532 -1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.276 1.379 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 40 1.693 -0.421 -0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.319 -1.435 0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.130 0.263 0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.338 -0.174 -0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.421 -2.160 -1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.600 -0.898 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.134 -0.977 -2.912 1.00 0.00 H new ATOM 563 N GLN A 41 2.575 3.807 -1.549 1.00 0.00 N ATOM 564 CA GLN A 41 3.858 4.391 -1.964 1.00 0.00 C ATOM 565 C GLN A 41 4.569 5.048 -0.775 1.00 0.00 C ATOM 566 O GLN A 41 5.795 4.986 -0.667 1.00 0.00 O ATOM 567 CB GLN A 41 3.648 5.410 -3.097 1.00 0.00 C ATOM 568 CG GLN A 41 2.748 6.564 -2.636 1.00 0.00 C ATOM 569 CD GLN A 41 2.540 7.544 -3.784 1.00 0.00 C ATOM 570 OE1 GLN A 41 1.624 7.375 -4.590 1.00 0.00 O ATOM 571 NE2 GLN A 41 3.342 8.565 -3.911 1.00 0.00 N ATOM 0 H GLN A 41 1.751 4.242 -1.963 1.00 0.00 H new ATOM 0 HA GLN A 41 4.492 3.586 -2.337 1.00 0.00 H new ATOM 0 HB2 GLN A 41 4.612 5.803 -3.422 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.199 4.915 -3.958 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.787 6.176 -2.298 1.00 0.00 H new ATOM 0 HG3 GLN A 41 3.202 7.075 -1.787 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.100 8.704 -3.243 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.211 9.224 -4.678 1.00 0.00 H new ATOM 580 N ARG A 42 3.783 5.652 0.119 1.00 0.00 N ATOM 581 CA ARG A 42 4.330 6.299 1.311 1.00 0.00 C ATOM 582 C ARG A 42 4.710 5.252 2.373 1.00 0.00 C ATOM 583 O ARG A 42 5.622 5.477 3.172 1.00 0.00 O ATOM 584 CB ARG A 42 3.315 7.298 1.890 1.00 0.00 C ATOM 585 CG ARG A 42 4.055 8.381 2.690 1.00 0.00 C ATOM 586 CD ARG A 42 3.121 9.567 2.979 1.00 0.00 C ATOM 587 NE ARG A 42 3.876 10.830 2.976 1.00 0.00 N ATOM 588 CZ ARG A 42 3.279 12.039 2.950 1.00 0.00 C ATOM 589 NH1 ARG A 42 1.972 12.163 2.904 1.00 0.00 N ATOM 590 NH2 ARG A 42 4.016 13.117 2.967 1.00 0.00 N ATOM 0 H ARG A 42 2.768 5.706 0.039 1.00 0.00 H new ATOM 0 HA ARG A 42 5.231 6.840 1.023 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.740 7.756 1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.605 6.778 2.533 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.422 7.963 3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.926 8.724 2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.331 9.607 2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.636 9.429 3.945 1.00 0.00 H new ATOM 0 HE ARG A 42 4.895 10.789 2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.381 11.332 2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.548 13.091 2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.033 13.039 3.000 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.575 14.037 2.948 1.00 0.00 H new ATOM 604 N GLN A 43 4.012 4.108 2.369 1.00 0.00 N ATOM 605 CA GLN A 43 4.287 3.031 3.325 1.00 0.00 C ATOM 606 C GLN A 43 5.546 2.248 2.927 1.00 0.00 C ATOM 607 O GLN A 43 6.290 1.784 3.792 1.00 0.00 O ATOM 608 CB GLN A 43 3.090 2.072 3.381 1.00 0.00 C ATOM 609 CG GLN A 43 3.219 1.157 4.602 1.00 0.00 C ATOM 610 CD GLN A 43 2.050 0.179 4.649 1.00 0.00 C ATOM 611 OE1 GLN A 43 1.959 -0.728 3.820 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.143 0.309 5.578 1.00 0.00 N ATOM 0 H GLN A 43 3.255 3.907 1.716 1.00 0.00 H new ATOM 0 HA GLN A 43 4.452 3.479 4.305 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.160 2.638 3.435 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.047 1.475 2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.160 0.609 4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.240 1.754 5.513 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.219 1.060 6.264 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.358 -0.341 5.618 1.00 0.00 H new