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 16 CYS SG : rot -117:sc= 1.92 USER MOD Set 1.2: A 18 THR OG1 : rot -173:sc= 1.94 USER MOD Set 1.3: A 20 CYS SG : rot -101:sc= 1.1 USER MOD Set 1.4: A 32 CYS SG : rot -137:sc= 1.05 USER MOD Set 1.5: A 35 CYS SG : rot 92:sc= 0.974 USER MOD Single : A 14 MET CE :methyl -169:sc= 0 (180deg=-0.00829) 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= -1.36 K(o=-1.4,f=-2.4) USER MOD Single : A 28 THR OG1 : rot -23:sc= 1.11 USER MOD Single : A 29 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.6) USER MOD Single : A 31 MET CE :methyl 179:sc= -0.119 (180deg=-0.124) 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 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.426 K(o=-0.43,f=-1.9!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -18.158 -0.511 2.681 1.00 0.00 N ATOM 175 CA MET A 14 -16.700 -0.383 2.726 1.00 0.00 C ATOM 176 C MET A 14 -16.270 1.007 2.235 1.00 0.00 C ATOM 177 O MET A 14 -15.625 1.139 1.193 1.00 0.00 O ATOM 178 CB MET A 14 -16.053 -1.490 1.863 1.00 0.00 C ATOM 179 CG MET A 14 -15.674 -2.689 2.740 1.00 0.00 C ATOM 180 SD MET A 14 -14.194 -2.279 3.703 1.00 0.00 S ATOM 181 CE MET A 14 -14.896 -2.552 5.349 1.00 0.00 C ATOM 0 HA MET A 14 -16.363 -0.498 3.756 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.746 -1.805 1.083 1.00 0.00 H new ATOM 0 HB3 MET A 14 -15.166 -1.100 1.363 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.498 -2.942 3.407 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.487 -3.565 2.119 1.00 0.00 H new ATOM 0 HE1 MET A 14 -14.211 -2.169 6.105 1.00 0.00 H new ATOM 0 HE2 MET A 14 -15.851 -2.032 5.428 1.00 0.00 H new ATOM 0 HE3 MET A 14 -15.050 -3.620 5.507 1.00 0.00 H new ATOM 191 N LEU A 15 -16.635 2.041 2.995 1.00 0.00 N ATOM 192 CA LEU A 15 -16.286 3.410 2.634 1.00 0.00 C ATOM 193 C LEU A 15 -14.806 3.652 2.924 1.00 0.00 C ATOM 194 O LEU A 15 -14.259 3.110 3.883 1.00 0.00 O ATOM 195 CB LEU A 15 -17.179 4.404 3.420 1.00 0.00 C ATOM 196 CG LEU A 15 -18.165 5.145 2.485 1.00 0.00 C ATOM 197 CD1 LEU A 15 -17.392 5.995 1.475 1.00 0.00 C ATOM 198 CD2 LEU A 15 -19.062 4.147 1.735 1.00 0.00 C ATOM 0 H LEU A 15 -17.169 1.954 3.859 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.459 3.567 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.738 3.865 4.186 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.550 5.130 3.936 1.00 0.00 H new ATOM 0 HG LEU A 15 -18.795 5.790 3.098 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -18.095 6.512 0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -16.783 6.727 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -16.746 5.352 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.747 4.691 1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -18.442 3.481 1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -19.634 3.560 2.454 1.00 0.00 H new ATOM 210 N CYS A 16 -14.160 4.460 2.075 1.00 0.00 N ATOM 211 CA CYS A 16 -12.724 4.763 2.224 1.00 0.00 C ATOM 212 C CYS A 16 -12.366 5.200 3.654 1.00 0.00 C ATOM 213 O CYS A 16 -12.996 6.094 4.217 1.00 0.00 O ATOM 214 CB CYS A 16 -12.316 5.858 1.237 1.00 0.00 C ATOM 215 SG CYS A 16 -10.513 5.864 1.064 1.00 0.00 S ATOM 0 H CYS A 16 -14.604 4.917 1.278 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.176 3.845 2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.785 5.684 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.663 6.829 1.590 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.040 6.997 1.490 1.00 0.00 H new ATOM 220 N SER A 17 -11.355 4.540 4.226 1.00 0.00 N ATOM 221 CA SER A 17 -10.913 4.839 5.590 1.00 0.00 C ATOM 222 C SER A 17 -10.363 6.264 5.711 1.00 0.00 C ATOM 223 O SER A 17 -10.462 6.877 6.777 1.00 0.00 O ATOM 224 CB SER A 17 -9.842 3.837 6.030 1.00 0.00 C ATOM 225 OG SER A 17 -10.455 2.582 6.300 1.00 0.00 O ATOM 0 H SER A 17 -10.829 3.797 3.767 1.00 0.00 H new ATOM 0 HA SER A 17 -11.784 4.757 6.240 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.089 3.726 5.250 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.329 4.203 6.919 1.00 0.00 H new ATOM 0 HG SER A 17 -9.772 1.938 6.580 1.00 0.00 H new ATOM 231 N THR A 18 -9.782 6.786 4.623 1.00 0.00 N ATOM 232 CA THR A 18 -9.223 8.144 4.641 1.00 0.00 C ATOM 233 C THR A 18 -10.322 9.217 4.629 1.00 0.00 C ATOM 234 O THR A 18 -10.064 10.361 5.012 1.00 0.00 O ATOM 235 CB THR A 18 -8.283 8.357 3.449 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.003 8.181 2.240 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.130 7.353 3.516 1.00 0.00 C ATOM 0 H THR A 18 -9.687 6.298 3.732 1.00 0.00 H new ATOM 0 HA THR A 18 -8.661 8.245 5.569 1.00 0.00 H new ATOM 0 HB THR A 18 -7.879 9.369 3.483 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.383 8.213 1.482 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.464 7.507 2.667 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.576 7.497 4.443 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.528 6.339 3.485 1.00 0.00 H new ATOM 245 N GLY A 19 -11.543 8.849 4.219 1.00 0.00 N ATOM 246 CA GLY A 19 -12.656 9.798 4.205 1.00 0.00 C ATOM 247 C GLY A 19 -12.704 10.639 2.928 1.00 0.00 C ATOM 248 O GLY A 19 -12.951 11.846 2.995 1.00 0.00 O ATOM 0 H GLY A 19 -11.780 7.911 3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.594 9.252 4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.574 10.460 5.067 1.00 0.00 H new ATOM 252 N CYS A 20 -12.491 10.006 1.768 1.00 0.00 N ATOM 253 CA CYS A 20 -12.544 10.738 0.495 1.00 0.00 C ATOM 254 C CYS A 20 -13.993 10.824 -0.038 1.00 0.00 C ATOM 255 O CYS A 20 -14.311 11.721 -0.821 1.00 0.00 O ATOM 256 CB CYS A 20 -11.596 10.104 -0.547 1.00 0.00 C ATOM 257 SG CYS A 20 -12.109 8.417 -0.959 1.00 0.00 S ATOM 0 H CYS A 20 -12.285 9.011 1.683 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.201 11.756 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.584 10.714 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.578 10.092 -0.157 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.355 7.568 -0.327 1.00 0.00 H new ATOM 262 N GLY A 21 -14.866 9.901 0.404 1.00 0.00 N ATOM 263 CA GLY A 21 -16.274 9.905 -0.021 1.00 0.00 C ATOM 264 C GLY A 21 -16.574 8.883 -1.129 1.00 0.00 C ATOM 265 O GLY A 21 -17.675 8.885 -1.684 1.00 0.00 O ATOM 0 H GLY A 21 -14.623 9.150 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -16.908 9.694 0.840 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.538 10.902 -0.374 1.00 0.00 H new ATOM 269 N PHE A 22 -15.606 8.017 -1.455 1.00 0.00 N ATOM 270 CA PHE A 22 -15.791 7.014 -2.500 1.00 0.00 C ATOM 271 C PHE A 22 -15.765 5.609 -1.901 1.00 0.00 C ATOM 272 O PHE A 22 -15.241 5.403 -0.805 1.00 0.00 O ATOM 273 CB PHE A 22 -14.677 7.138 -3.544 1.00 0.00 C ATOM 274 CG PHE A 22 -14.794 8.458 -4.277 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.435 9.648 -3.636 1.00 0.00 C ATOM 276 CD2 PHE A 22 -15.250 8.488 -5.602 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.533 10.870 -4.315 1.00 0.00 C ATOM 278 CE2 PHE A 22 -15.349 9.710 -6.281 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.990 10.900 -5.637 1.00 0.00 C ATOM 0 H PHE A 22 -14.689 7.994 -1.008 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.758 7.183 -2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.704 7.068 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.739 6.313 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -14.082 9.625 -2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -15.525 7.570 -6.100 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.256 11.788 -3.818 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -15.702 9.734 -7.301 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.066 11.841 -6.161 1.00 0.00 H new ATOM 289 N TYR A 23 -16.332 4.651 -2.635 1.00 0.00 N ATOM 290 CA TYR A 23 -16.372 3.260 -2.181 1.00 0.00 C ATOM 291 C TYR A 23 -14.968 2.653 -2.151 1.00 0.00 C ATOM 292 O TYR A 23 -14.116 2.984 -2.980 1.00 0.00 O ATOM 293 CB TYR A 23 -17.276 2.439 -3.109 1.00 0.00 C ATOM 294 CG TYR A 23 -17.781 1.196 -2.405 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.643 1.304 -1.304 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.408 -0.068 -2.875 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.130 0.147 -0.679 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.890 -1.222 -2.248 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.752 -1.116 -1.150 1.00 0.00 C ATOM 300 OH TYR A 23 -19.235 -2.257 -0.542 1.00 0.00 O ATOM 0 H TYR A 23 -16.768 4.811 -3.543 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.774 3.239 -1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -18.120 3.047 -3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.724 2.156 -4.005 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.932 2.278 -0.938 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.746 -0.153 -3.724 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.797 0.230 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.597 -2.196 -2.611 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.874 -3.047 -0.995 1.00 0.00 H new ATOM 310 N GLY A 24 -14.746 1.757 -1.190 1.00 0.00 N ATOM 311 CA GLY A 24 -13.455 1.081 -1.033 1.00 0.00 C ATOM 312 C GLY A 24 -13.616 -0.430 -1.208 1.00 0.00 C ATOM 313 O GLY A 24 -14.723 -0.914 -1.456 1.00 0.00 O ATOM 0 H GLY A 24 -15.448 1.480 -0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.746 1.464 -1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.042 1.297 -0.047 1.00 0.00 H new ATOM 317 N ASN A 25 -12.511 -1.172 -1.070 1.00 0.00 N ATOM 318 CA ASN A 25 -12.545 -2.635 -1.213 1.00 0.00 C ATOM 319 C ASN A 25 -11.919 -3.311 0.016 1.00 0.00 C ATOM 320 O ASN A 25 -10.888 -2.843 0.507 1.00 0.00 O ATOM 321 CB ASN A 25 -11.769 -3.061 -2.469 1.00 0.00 C ATOM 322 CG ASN A 25 -12.376 -4.332 -3.060 1.00 0.00 C ATOM 323 OD1 ASN A 25 -13.600 -4.466 -3.123 1.00 0.00 O ATOM 324 ND2 ASN A 25 -11.592 -5.274 -3.505 1.00 0.00 N ATOM 0 H ASN A 25 -11.589 -0.789 -0.861 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.586 -2.944 -1.302 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.792 -2.261 -3.208 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.722 -3.232 -2.218 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.991 -6.123 -3.906 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.580 -5.162 -3.452 1.00 0.00 H new ATOM 331 N PRO A 26 -12.493 -4.399 0.522 1.00 0.00 N ATOM 332 CA PRO A 26 -11.931 -5.108 1.704 1.00 0.00 C ATOM 333 C PRO A 26 -10.714 -5.967 1.349 1.00 0.00 C ATOM 334 O PRO A 26 -9.874 -6.232 2.213 1.00 0.00 O ATOM 335 CB PRO A 26 -13.093 -5.947 2.219 1.00 0.00 C ATOM 336 CG PRO A 26 -13.976 -6.194 1.041 1.00 0.00 C ATOM 337 CD PRO A 26 -13.721 -5.066 0.034 1.00 0.00 C ATOM 0 HA PRO A 26 -11.553 -4.414 2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.738 -6.886 2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.633 -5.423 3.008 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.758 -7.164 0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -15.023 -6.210 1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.585 -5.458 -0.974 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.560 -4.372 -0.004 1.00 0.00 H new ATOM 345 N ARG A 27 -10.590 -6.357 0.071 1.00 0.00 N ATOM 346 CA ARG A 27 -9.433 -7.138 -0.373 1.00 0.00 C ATOM 347 C ARG A 27 -8.192 -6.240 -0.380 1.00 0.00 C ATOM 348 O ARG A 27 -7.090 -6.688 -0.055 1.00 0.00 O ATOM 349 CB ARG A 27 -9.669 -7.696 -1.779 1.00 0.00 C ATOM 350 CG ARG A 27 -10.548 -8.950 -1.702 1.00 0.00 C ATOM 351 CD ARG A 27 -10.276 -9.847 -2.914 1.00 0.00 C ATOM 352 NE ARG A 27 -10.499 -9.106 -4.160 1.00 0.00 N ATOM 353 CZ ARG A 27 -9.948 -9.461 -5.337 1.00 0.00 C ATOM 354 NH1 ARG A 27 -9.168 -10.517 -5.450 1.00 0.00 N ATOM 355 NH2 ARG A 27 -10.194 -8.739 -6.397 1.00 0.00 N ATOM 0 H ARG A 27 -11.268 -6.146 -0.661 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.285 -7.973 0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.149 -6.942 -2.403 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.716 -7.938 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.341 -9.495 -0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.600 -8.667 -1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.250 -10.213 -2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.927 -10.720 -2.881 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.100 -8.282 -4.134 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.966 -11.092 -4.632 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.766 -10.759 -6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.796 -7.919 -6.327 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.784 -8.995 -7.295 1.00 0.00 H new ATOM 369 N THR A 28 -8.397 -4.955 -0.705 1.00 0.00 N ATOM 370 CA THR A 28 -7.310 -3.985 -0.696 1.00 0.00 C ATOM 371 C THR A 28 -6.992 -3.657 0.772 1.00 0.00 C ATOM 372 O THR A 28 -7.317 -4.455 1.657 1.00 0.00 O ATOM 373 CB THR A 28 -7.727 -2.719 -1.474 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.808 -2.086 -0.800 1.00 0.00 O ATOM 375 CG2 THR A 28 -8.158 -3.088 -2.898 1.00 0.00 C ATOM 0 H THR A 28 -9.303 -4.572 -0.975 1.00 0.00 H new ATOM 0 HA THR A 28 -6.422 -4.388 -1.183 1.00 0.00 H new ATOM 0 HB THR A 28 -6.877 -2.039 -1.528 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.275 -2.742 -0.242 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.449 -2.186 -3.435 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.328 -3.567 -3.417 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.004 -3.774 -2.856 1.00 0.00 H new ATOM 383 N ASN A 29 -6.380 -2.498 1.046 1.00 0.00 N ATOM 384 CA ASN A 29 -6.069 -2.115 2.425 1.00 0.00 C ATOM 385 C ASN A 29 -7.220 -1.299 3.051 1.00 0.00 C ATOM 386 O ASN A 29 -6.988 -0.511 3.968 1.00 0.00 O ATOM 387 CB ASN A 29 -4.765 -1.289 2.442 1.00 0.00 C ATOM 388 CG ASN A 29 -3.585 -2.153 2.888 1.00 0.00 C ATOM 389 OD1 ASN A 29 -2.534 -2.152 2.245 1.00 0.00 O ATOM 390 ND2 ASN A 29 -3.699 -2.885 3.963 1.00 0.00 N ATOM 0 H ASN A 29 -6.094 -1.819 0.341 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.941 -3.021 3.018 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.571 -0.885 1.448 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.875 -0.439 3.116 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.916 -3.460 4.274 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.571 -2.882 4.492 1.00 0.00 H new ATOM 397 N GLY A 30 -8.453 -1.485 2.553 1.00 0.00 N ATOM 398 CA GLY A 30 -9.609 -0.750 3.066 1.00 0.00 C ATOM 399 C GLY A 30 -9.718 0.651 2.434 1.00 0.00 C ATOM 400 O GLY A 30 -10.507 1.476 2.896 1.00 0.00 O ATOM 0 H GLY A 30 -8.670 -2.137 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.519 -1.314 2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.529 -0.656 4.149 1.00 0.00 H new ATOM 404 N MET A 31 -8.919 0.916 1.385 1.00 0.00 N ATOM 405 CA MET A 31 -8.925 2.212 0.713 1.00 0.00 C ATOM 406 C MET A 31 -9.417 2.065 -0.725 1.00 0.00 C ATOM 407 O MET A 31 -9.337 0.981 -1.308 1.00 0.00 O ATOM 408 CB MET A 31 -7.502 2.783 0.716 1.00 0.00 C ATOM 409 CG MET A 31 -7.248 3.561 2.013 1.00 0.00 C ATOM 410 SD MET A 31 -7.128 2.417 3.411 1.00 0.00 S ATOM 411 CE MET A 31 -5.325 2.268 3.428 1.00 0.00 C ATOM 0 H MET A 31 -8.262 0.243 0.989 1.00 0.00 H new ATOM 0 HA MET A 31 -9.598 2.887 1.242 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.777 1.974 0.620 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.363 3.439 -0.144 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.328 4.138 1.926 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.056 4.273 2.184 1.00 0.00 H new ATOM 0 HE1 MET A 31 -5.022 1.608 4.241 1.00 0.00 H new ATOM 0 HE2 MET A 31 -4.985 1.854 2.479 1.00 0.00 H new ATOM 0 HE3 MET A 31 -4.880 3.252 3.574 1.00 0.00 H new ATOM 421 N CYS A 32 -9.930 3.162 -1.287 1.00 0.00 N ATOM 422 CA CYS A 32 -10.438 3.154 -2.652 1.00 0.00 C ATOM 423 C CYS A 32 -9.271 3.012 -3.649 1.00 0.00 C ATOM 424 O CYS A 32 -8.195 2.558 -3.272 1.00 0.00 O ATOM 425 CB CYS A 32 -11.290 4.423 -2.899 1.00 0.00 C ATOM 426 SG CYS A 32 -10.263 5.922 -2.897 1.00 0.00 S ATOM 0 H CYS A 32 -10.003 4.063 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.090 2.294 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.807 4.336 -3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.056 4.504 -2.128 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.862 6.858 -2.222 1.00 0.00 H new ATOM 431 N SER A 33 -9.492 3.377 -4.914 1.00 0.00 N ATOM 432 CA SER A 33 -8.446 3.251 -5.939 1.00 0.00 C ATOM 433 C SER A 33 -7.358 4.319 -5.801 1.00 0.00 C ATOM 434 O SER A 33 -6.168 4.004 -5.864 1.00 0.00 O ATOM 435 CB SER A 33 -9.076 3.332 -7.334 1.00 0.00 C ATOM 436 OG SER A 33 -8.439 2.399 -8.194 1.00 0.00 O ATOM 0 H SER A 33 -10.375 3.759 -5.254 1.00 0.00 H new ATOM 0 HA SER A 33 -7.968 2.282 -5.797 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.144 3.120 -7.276 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.973 4.341 -7.734 1.00 0.00 H new ATOM 0 HG SER A 33 -8.842 2.448 -9.086 1.00 0.00 H new ATOM 442 N VAL A 34 -7.768 5.578 -5.656 1.00 0.00 N ATOM 443 CA VAL A 34 -6.815 6.694 -5.559 1.00 0.00 C ATOM 444 C VAL A 34 -6.021 6.652 -4.242 1.00 0.00 C ATOM 445 O VAL A 34 -4.789 6.637 -4.254 1.00 0.00 O ATOM 446 CB VAL A 34 -7.556 8.045 -5.679 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.546 9.169 -5.903 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.530 8.025 -6.868 1.00 0.00 C ATOM 0 H VAL A 34 -8.748 5.855 -5.603 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.108 6.592 -6.383 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.111 8.211 -4.756 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.072 10.120 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.855 9.210 -5.061 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.989 8.980 -6.821 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.042 8.985 -6.935 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.976 7.844 -7.789 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.264 7.232 -6.724 1.00 0.00 H new ATOM 458 N CYS A 35 -6.736 6.657 -3.116 1.00 0.00 N ATOM 459 CA CYS A 35 -6.106 6.647 -1.784 1.00 0.00 C ATOM 460 C CYS A 35 -5.186 5.436 -1.581 1.00 0.00 C ATOM 461 O CYS A 35 -4.160 5.546 -0.907 1.00 0.00 O ATOM 462 CB CYS A 35 -7.183 6.638 -0.691 1.00 0.00 C ATOM 463 SG CYS A 35 -8.225 8.118 -0.827 1.00 0.00 S ATOM 0 H CYS A 35 -7.756 6.668 -3.095 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.499 7.550 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.797 5.742 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.714 6.604 0.292 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.255 7.856 -1.575 1.00 0.00 H new ATOM 468 N TYR A 36 -5.561 4.286 -2.149 1.00 0.00 N ATOM 469 CA TYR A 36 -4.757 3.061 -2.002 1.00 0.00 C ATOM 470 C TYR A 36 -3.370 3.227 -2.631 1.00 0.00 C ATOM 471 O TYR A 36 -2.398 2.623 -2.166 1.00 0.00 O ATOM 472 CB TYR A 36 -5.497 1.868 -2.641 1.00 0.00 C ATOM 473 CG TYR A 36 -4.707 0.577 -2.492 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.268 0.157 -1.227 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.421 -0.196 -3.624 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.546 -1.035 -1.098 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.698 -1.387 -3.492 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.261 -1.808 -2.231 1.00 0.00 C ATOM 479 OH TYR A 36 -2.549 -2.983 -2.102 1.00 0.00 O ATOM 0 H TYR A 36 -6.406 4.174 -2.709 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.619 2.869 -0.938 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.475 1.753 -2.174 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.670 2.070 -3.698 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.487 0.753 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.758 0.127 -4.598 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.208 -1.359 -0.125 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.477 -1.983 -4.365 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.439 -3.397 -2.983 1.00 0.00 H new ATOM 489 N LYS A 37 -3.285 4.037 -3.684 1.00 0.00 N ATOM 490 CA LYS A 37 -2.015 4.263 -4.366 1.00 0.00 C ATOM 491 C LYS A 37 -1.122 5.195 -3.550 1.00 0.00 C ATOM 492 O LYS A 37 0.060 4.913 -3.343 1.00 0.00 O ATOM 493 CB LYS A 37 -2.283 4.880 -5.742 1.00 0.00 C ATOM 494 CG LYS A 37 -1.149 4.528 -6.702 1.00 0.00 C ATOM 495 CD LYS A 37 -1.375 5.253 -8.031 1.00 0.00 C ATOM 496 CE LYS A 37 -0.051 5.357 -8.790 1.00 0.00 C ATOM 497 NZ LYS A 37 -0.301 5.904 -10.157 1.00 0.00 N ATOM 0 H LYS A 37 -4.076 4.545 -4.081 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.502 3.308 -4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.231 4.513 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.372 5.963 -5.653 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.190 4.818 -6.274 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.113 3.451 -6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.108 4.714 -8.631 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.781 6.248 -7.850 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.640 6.003 -8.249 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.418 4.376 -8.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.599 5.975 -10.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.946 5.271 -10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.731 6.848 -10.080 1.00 0.00 H new ATOM 511 N GLU A 38 -1.696 6.315 -3.104 1.00 0.00 N ATOM 512 CA GLU A 38 -0.950 7.310 -2.321 1.00 0.00 C ATOM 513 C GLU A 38 -0.474 6.721 -0.989 1.00 0.00 C ATOM 514 O GLU A 38 0.654 6.969 -0.559 1.00 0.00 O ATOM 515 CB GLU A 38 -1.831 8.540 -2.041 1.00 0.00 C ATOM 516 CG GLU A 38 -2.443 9.063 -3.347 1.00 0.00 C ATOM 517 CD GLU A 38 -2.956 10.485 -3.149 1.00 0.00 C ATOM 518 OE1 GLU A 38 -2.145 11.355 -2.879 1.00 0.00 O ATOM 519 OE2 GLU A 38 -4.153 10.683 -3.271 1.00 0.00 O ATOM 0 H GLU A 38 -2.673 6.558 -3.270 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.080 7.606 -2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.623 8.277 -1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.236 9.323 -1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.697 9.044 -4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.260 8.413 -3.661 1.00 0.00 H new ATOM 526 N HIS A 39 -1.353 5.959 -0.335 1.00 0.00 N ATOM 527 CA HIS A 39 -1.039 5.347 0.962 1.00 0.00 C ATOM 528 C HIS A 39 0.105 4.333 0.846 1.00 0.00 C ATOM 529 O HIS A 39 1.037 4.352 1.654 1.00 0.00 O ATOM 530 CB HIS A 39 -2.298 4.657 1.514 1.00 0.00 C ATOM 531 CG HIS A 39 -2.074 4.185 2.929 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.192 5.029 4.023 1.00 0.00 N ATOM 533 CD2 HIS A 39 -1.755 2.951 3.440 1.00 0.00 C ATOM 534 CE1 HIS A 39 -1.947 4.297 5.126 1.00 0.00 C ATOM 535 NE2 HIS A 39 -1.676 3.024 4.827 1.00 0.00 N ATOM 0 H HIS A 39 -2.289 5.750 -0.681 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.714 6.134 1.643 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.139 5.349 1.486 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.561 3.810 0.881 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.590 2.059 2.854 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.967 4.692 6.131 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.458 2.268 5.476 1.00 0.00 H new ATOM 544 N LEU A 40 0.014 3.437 -0.138 1.00 0.00 N ATOM 545 CA LEU A 40 1.038 2.401 -0.327 1.00 0.00 C ATOM 546 C LEU A 40 2.402 3.011 -0.675 1.00 0.00 C ATOM 547 O LEU A 40 3.442 2.443 -0.333 1.00 0.00 O ATOM 548 CB LEU A 40 0.597 1.420 -1.431 1.00 0.00 C ATOM 549 CG LEU A 40 0.936 -0.025 -1.032 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.094 -0.449 0.182 1.00 0.00 C ATOM 551 CD2 LEU A 40 0.644 -0.957 -2.213 1.00 0.00 C ATOM 0 H LEU A 40 -0.750 3.405 -0.813 1.00 0.00 H new ATOM 0 HA LEU A 40 1.147 1.862 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.475 1.514 -1.603 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.093 1.671 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 40 1.992 -0.087 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.342 -1.474 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.307 0.213 1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.965 -0.387 -0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.883 -1.983 -1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.411 -0.889 -2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.252 -0.662 -3.068 1.00 0.00 H new ATOM 563 N GLN A 41 2.390 4.165 -1.349 1.00 0.00 N ATOM 564 CA GLN A 41 3.635 4.841 -1.731 1.00 0.00 C ATOM 565 C GLN A 41 4.396 5.300 -0.483 1.00 0.00 C ATOM 566 O GLN A 41 5.623 5.190 -0.414 1.00 0.00 O ATOM 567 CB GLN A 41 3.321 6.042 -2.630 1.00 0.00 C ATOM 568 CG GLN A 41 4.614 6.577 -3.256 1.00 0.00 C ATOM 569 CD GLN A 41 5.034 5.697 -4.425 1.00 0.00 C ATOM 570 OE1 GLN A 41 5.522 4.585 -4.223 1.00 0.00 O ATOM 571 NE2 GLN A 41 4.868 6.129 -5.647 1.00 0.00 N ATOM 0 H GLN A 41 1.540 4.648 -1.640 1.00 0.00 H new ATOM 0 HA GLN A 41 4.262 4.140 -2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.622 5.748 -3.413 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.837 6.826 -2.048 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.465 7.601 -3.597 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.406 6.603 -2.507 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.463 7.051 -5.812 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.143 5.544 -6.436 1.00 0.00 H new ATOM 580 N ARG A 42 3.650 5.819 0.497 1.00 0.00 N ATOM 581 CA ARG A 42 4.246 6.299 1.746 1.00 0.00 C ATOM 582 C ARG A 42 4.708 5.127 2.625 1.00 0.00 C ATOM 583 O ARG A 42 5.681 5.254 3.373 1.00 0.00 O ATOM 584 CB ARG A 42 3.217 7.157 2.515 1.00 0.00 C ATOM 585 CG ARG A 42 3.876 8.435 3.043 1.00 0.00 C ATOM 586 CD ARG A 42 4.065 9.427 1.891 1.00 0.00 C ATOM 587 NE ARG A 42 4.130 10.801 2.399 1.00 0.00 N ATOM 588 CZ ARG A 42 4.303 11.866 1.596 1.00 0.00 C ATOM 589 NH1 ARG A 42 4.485 11.736 0.300 1.00 0.00 N ATOM 590 NH2 ARG A 42 4.308 13.061 2.122 1.00 0.00 N ATOM 0 H ARG A 42 2.636 5.917 0.449 1.00 0.00 H new ATOM 0 HA ARG A 42 5.119 6.904 1.500 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.385 7.413 1.859 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.804 6.584 3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.258 8.880 3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.839 8.200 3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.980 9.191 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.240 9.333 1.184 1.00 0.00 H new ATOM 0 HE ARG A 42 4.040 10.956 3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.498 10.808 -0.123 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.613 12.563 -0.283 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.182 13.176 3.128 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.438 13.879 1.527 1.00 0.00 H new ATOM 604 N GLN A 43 3.999 3.997 2.532 1.00 0.00 N ATOM 605 CA GLN A 43 4.339 2.815 3.327 1.00 0.00 C ATOM 606 C GLN A 43 5.577 2.121 2.756 1.00 0.00 C ATOM 607 O GLN A 43 6.430 1.641 3.506 1.00 0.00 O ATOM 608 CB GLN A 43 3.155 1.840 3.335 1.00 0.00 C ATOM 609 CG GLN A 43 3.206 0.968 4.593 1.00 0.00 C ATOM 610 CD GLN A 43 1.871 0.255 4.788 1.00 0.00 C ATOM 611 OE1 GLN A 43 1.761 -0.943 4.522 1.00 0.00 O ATOM 612 NE2 GLN A 43 0.842 0.922 5.237 1.00 0.00 N ATOM 0 H GLN A 43 3.193 3.877 1.919 1.00 0.00 H new ATOM 0 HA GLN A 43 4.557 3.131 4.347 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.217 2.394 3.304 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.184 1.212 2.445 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.009 0.236 4.506 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.429 1.584 5.464 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.934 1.914 5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.053 0.451 5.368 1.00 0.00 H new