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 -124:sc= -2.49 (180deg=0) USER MOD Set 1.2: A 39 HIS : no HD1:sc= -6.08 X(o=-8.6,f=-8.6!) USER MOD Set 2.1: A 16 CYS SG : rot -100:sc= 2.15 USER MOD Set 2.2: A 18 THR OG1 : rot -158:sc= 2.43 USER MOD Set 2.3: A 20 CYS SG : rot -103:sc= 0.285 USER MOD Set 2.4: A 32 CYS SG : rot -133:sc= 0.839 USER MOD Set 2.5: A 35 CYS SG : rot 93:sc= 1.37 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00162 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.37 K(o=-1.4,f=-4!) USER MOD Single : A 28 THR OG1 : rot -31:sc= 0.627 USER MOD Single : A 29 ASN : amide:sc= -0.0183 K(o=-0.018,f=-1.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc=-0.00195 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0236 X(o=-0.024,f=-0.36) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -17.771 -1.508 2.061 1.00 0.00 N ATOM 175 CA MET A 14 -16.595 -0.932 2.713 1.00 0.00 C ATOM 176 C MET A 14 -16.258 0.452 2.158 1.00 0.00 C ATOM 177 O MET A 14 -15.596 0.566 1.124 1.00 0.00 O ATOM 178 CB MET A 14 -15.397 -1.863 2.533 1.00 0.00 C ATOM 179 CG MET A 14 -15.519 -3.028 3.516 1.00 0.00 C ATOM 180 SD MET A 14 -15.053 -2.464 5.172 1.00 0.00 S ATOM 181 CE MET A 14 -15.361 -4.017 6.047 1.00 0.00 C ATOM 0 HA MET A 14 -16.824 -0.820 3.773 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.361 -2.236 1.510 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.468 -1.319 2.707 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.541 -3.408 3.523 1.00 0.00 H new ATOM 0 HG3 MET A 14 -14.875 -3.851 3.205 1.00 0.00 H new ATOM 0 HE1 MET A 14 -15.133 -3.890 7.105 1.00 0.00 H new ATOM 0 HE2 MET A 14 -16.408 -4.298 5.933 1.00 0.00 H new ATOM 0 HE3 MET A 14 -14.728 -4.801 5.631 1.00 0.00 H new ATOM 191 N LEU A 15 -16.702 1.497 2.860 1.00 0.00 N ATOM 192 CA LEU A 15 -16.428 2.871 2.437 1.00 0.00 C ATOM 193 C LEU A 15 -14.980 3.235 2.779 1.00 0.00 C ATOM 194 O LEU A 15 -14.450 2.790 3.798 1.00 0.00 O ATOM 195 CB LEU A 15 -17.414 3.834 3.137 1.00 0.00 C ATOM 196 CG LEU A 15 -18.316 4.536 2.107 1.00 0.00 C ATOM 197 CD1 LEU A 15 -19.184 3.507 1.380 1.00 0.00 C ATOM 198 CD2 LEU A 15 -19.224 5.532 2.826 1.00 0.00 C ATOM 0 H LEU A 15 -17.249 1.419 3.718 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.562 2.958 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -18.028 3.280 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.859 4.578 3.708 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.689 5.056 1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.818 4.015 0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.544 2.790 0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.809 2.982 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.864 6.031 2.099 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.842 5.003 3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.614 6.274 3.342 1.00 0.00 H new ATOM 210 N CYS A 16 -14.337 4.031 1.913 1.00 0.00 N ATOM 211 CA CYS A 16 -12.933 4.434 2.117 1.00 0.00 C ATOM 212 C CYS A 16 -12.675 4.957 3.539 1.00 0.00 C ATOM 213 O CYS A 16 -13.332 5.890 4.001 1.00 0.00 O ATOM 214 CB CYS A 16 -12.540 5.510 1.102 1.00 0.00 C ATOM 215 SG CYS A 16 -10.734 5.593 0.989 1.00 0.00 S ATOM 0 H CYS A 16 -14.763 4.409 1.067 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.323 3.542 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.967 5.279 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.942 6.477 1.405 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.300 6.590 1.701 1.00 0.00 H new ATOM 220 N SER A 17 -11.713 4.327 4.218 1.00 0.00 N ATOM 221 CA SER A 17 -11.358 4.698 5.590 1.00 0.00 C ATOM 222 C SER A 17 -10.765 6.105 5.668 1.00 0.00 C ATOM 223 O SER A 17 -10.908 6.782 6.690 1.00 0.00 O ATOM 224 CB SER A 17 -10.337 3.700 6.141 1.00 0.00 C ATOM 225 OG SER A 17 -10.751 2.379 5.819 1.00 0.00 O ATOM 0 H SER A 17 -11.165 3.555 3.838 1.00 0.00 H new ATOM 0 HA SER A 17 -12.273 4.681 6.182 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.352 3.898 5.718 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.248 3.812 7.222 1.00 0.00 H new ATOM 0 HG SER A 17 -10.098 1.737 6.169 1.00 0.00 H new ATOM 231 N THR A 18 -10.084 6.532 4.603 1.00 0.00 N ATOM 232 CA THR A 18 -9.452 7.858 4.582 1.00 0.00 C ATOM 233 C THR A 18 -10.476 8.992 4.647 1.00 0.00 C ATOM 234 O THR A 18 -10.140 10.100 5.078 1.00 0.00 O ATOM 235 CB THR A 18 -8.593 8.024 3.322 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.432 8.018 2.174 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.578 6.880 3.224 1.00 0.00 C ATOM 0 H THR A 18 -9.955 5.987 3.750 1.00 0.00 H new ATOM 0 HA THR A 18 -8.824 7.919 5.471 1.00 0.00 H new ATOM 0 HB THR A 18 -8.055 8.971 3.377 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.905 7.775 1.385 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.973 7.006 2.326 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.932 6.891 4.102 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.106 5.928 3.174 1.00 0.00 H new ATOM 245 N GLY A 19 -11.720 8.720 4.246 1.00 0.00 N ATOM 246 CA GLY A 19 -12.765 9.739 4.294 1.00 0.00 C ATOM 247 C GLY A 19 -12.859 10.528 2.991 1.00 0.00 C ATOM 248 O GLY A 19 -13.136 11.730 3.017 1.00 0.00 O ATOM 0 H GLY A 19 -12.024 7.814 3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.724 9.264 4.500 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.565 10.424 5.118 1.00 0.00 H new ATOM 252 N CYS A 20 -12.658 9.851 1.854 1.00 0.00 N ATOM 253 CA CYS A 20 -12.763 10.523 0.554 1.00 0.00 C ATOM 254 C CYS A 20 -14.237 10.564 0.069 1.00 0.00 C ATOM 255 O CYS A 20 -14.581 11.350 -0.815 1.00 0.00 O ATOM 256 CB CYS A 20 -11.832 9.858 -0.492 1.00 0.00 C ATOM 257 SG CYS A 20 -12.364 8.168 -0.877 1.00 0.00 S ATOM 0 H CYS A 20 -12.426 8.859 1.807 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.431 11.554 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.824 10.454 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.810 9.841 -0.113 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.589 7.320 -0.268 1.00 0.00 H new ATOM 262 N GLY A 21 -15.105 9.728 0.676 1.00 0.00 N ATOM 263 CA GLY A 21 -16.529 9.692 0.324 1.00 0.00 C ATOM 264 C GLY A 21 -16.838 8.738 -0.837 1.00 0.00 C ATOM 265 O GLY A 21 -17.935 8.792 -1.398 1.00 0.00 O ATOM 0 H GLY A 21 -14.839 9.072 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.106 9.390 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.857 10.697 0.058 1.00 0.00 H new ATOM 269 N PHE A 22 -15.879 7.882 -1.209 1.00 0.00 N ATOM 270 CA PHE A 22 -16.075 6.949 -2.317 1.00 0.00 C ATOM 271 C PHE A 22 -16.077 5.496 -1.843 1.00 0.00 C ATOM 272 O PHE A 22 -15.882 5.209 -0.662 1.00 0.00 O ATOM 273 CB PHE A 22 -14.966 7.148 -3.349 1.00 0.00 C ATOM 274 CG PHE A 22 -15.196 8.454 -4.071 1.00 0.00 C ATOM 275 CD1 PHE A 22 -16.214 8.553 -5.027 1.00 0.00 C ATOM 276 CD2 PHE A 22 -14.405 9.570 -3.772 1.00 0.00 C ATOM 277 CE1 PHE A 22 -16.438 9.765 -5.688 1.00 0.00 C ATOM 278 CE2 PHE A 22 -14.630 10.784 -4.432 1.00 0.00 C ATOM 279 CZ PHE A 22 -15.647 10.881 -5.389 1.00 0.00 C ATOM 0 H PHE A 22 -14.965 7.818 -0.760 1.00 0.00 H new ATOM 0 HA PHE A 22 -17.048 7.155 -2.762 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.992 7.155 -2.859 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.960 6.321 -4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -16.827 7.693 -5.254 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -13.622 9.494 -3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -17.221 9.840 -6.429 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -14.019 11.645 -4.203 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.822 11.818 -5.897 1.00 0.00 H new ATOM 289 N TYR A 23 -16.320 4.591 -2.793 1.00 0.00 N ATOM 290 CA TYR A 23 -16.373 3.161 -2.508 1.00 0.00 C ATOM 291 C TYR A 23 -14.967 2.561 -2.447 1.00 0.00 C ATOM 292 O TYR A 23 -14.095 2.927 -3.240 1.00 0.00 O ATOM 293 CB TYR A 23 -17.196 2.460 -3.595 1.00 0.00 C ATOM 294 CG TYR A 23 -17.754 1.165 -3.059 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.630 1.178 -1.964 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.402 -0.048 -3.660 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.150 -0.022 -1.469 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.923 -1.250 -3.164 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.797 -1.237 -2.070 1.00 0.00 C ATOM 300 OH TYR A 23 -19.311 -2.421 -1.588 1.00 0.00 O ATOM 0 H TYR A 23 -16.484 4.828 -3.771 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.844 3.014 -1.536 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -18.008 3.108 -3.923 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.572 2.264 -4.467 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.903 2.116 -1.503 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.730 -0.058 -4.505 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.823 -0.012 -0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.650 -2.187 -3.626 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.965 -3.168 -2.120 1.00 0.00 H new ATOM 310 N GLY A 24 -14.753 1.637 -1.499 1.00 0.00 N ATOM 311 CA GLY A 24 -13.447 0.988 -1.339 1.00 0.00 C ATOM 312 C GLY A 24 -13.578 -0.535 -1.407 1.00 0.00 C ATOM 313 O GLY A 24 -14.669 -1.059 -1.642 1.00 0.00 O ATOM 0 H GLY A 24 -15.463 1.325 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.768 1.333 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.009 1.276 -0.384 1.00 0.00 H new ATOM 317 N ASN A 25 -12.458 -1.242 -1.201 1.00 0.00 N ATOM 318 CA ASN A 25 -12.458 -2.711 -1.247 1.00 0.00 C ATOM 319 C ASN A 25 -11.772 -3.311 -0.008 1.00 0.00 C ATOM 320 O ASN A 25 -10.730 -2.804 0.416 1.00 0.00 O ATOM 321 CB ASN A 25 -11.718 -3.200 -2.499 1.00 0.00 C ATOM 322 CG ASN A 25 -12.299 -4.530 -2.969 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.563 -5.500 -3.149 1.00 0.00 O ATOM 324 ND2 ASN A 25 -13.582 -4.634 -3.180 1.00 0.00 N ATOM 0 H ASN A 25 -11.548 -0.825 -1.003 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.498 -3.037 -1.270 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.801 -2.458 -3.293 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.656 -3.315 -2.281 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.977 -5.520 -3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -14.190 -3.829 -3.030 1.00 0.00 H new ATOM 331 N PRO A 26 -12.307 -4.386 0.566 1.00 0.00 N ATOM 332 CA PRO A 26 -11.684 -5.041 1.750 1.00 0.00 C ATOM 333 C PRO A 26 -10.466 -5.902 1.386 1.00 0.00 C ATOM 334 O PRO A 26 -9.676 -6.251 2.268 1.00 0.00 O ATOM 335 CB PRO A 26 -12.808 -5.883 2.348 1.00 0.00 C ATOM 336 CG PRO A 26 -13.751 -6.170 1.225 1.00 0.00 C ATOM 337 CD PRO A 26 -13.545 -5.090 0.160 1.00 0.00 C ATOM 0 HA PRO A 26 -11.289 -4.305 2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.418 -6.807 2.776 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.311 -5.347 3.153 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -13.561 -7.159 0.809 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.782 -6.166 1.580 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.443 -5.528 -0.833 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.393 -4.407 0.121 1.00 0.00 H new ATOM 345 N ARG A 27 -10.293 -6.216 0.091 1.00 0.00 N ATOM 346 CA ARG A 27 -9.138 -7.004 -0.353 1.00 0.00 C ATOM 347 C ARG A 27 -7.900 -6.108 -0.404 1.00 0.00 C ATOM 348 O ARG A 27 -6.797 -6.538 -0.057 1.00 0.00 O ATOM 349 CB ARG A 27 -9.389 -7.587 -1.744 1.00 0.00 C ATOM 350 CG ARG A 27 -10.565 -8.561 -1.700 1.00 0.00 C ATOM 351 CD ARG A 27 -11.050 -8.818 -3.129 1.00 0.00 C ATOM 352 NE ARG A 27 -12.293 -9.594 -3.123 1.00 0.00 N ATOM 353 CZ ARG A 27 -13.036 -9.785 -4.229 1.00 0.00 C ATOM 354 NH1 ARG A 27 -12.656 -9.339 -5.407 1.00 0.00 N ATOM 355 NH2 ARG A 27 -14.152 -10.452 -4.135 1.00 0.00 N ATOM 0 H ARG A 27 -10.931 -5.939 -0.656 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.982 -7.821 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.598 -6.784 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.495 -8.100 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.262 -9.497 -1.231 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.373 -8.149 -1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.211 -7.869 -3.640 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.283 -9.355 -3.688 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.608 -10.006 -2.245 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.776 -8.832 -5.501 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -13.242 -9.500 -6.226 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.451 -10.821 -3.232 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.726 -10.605 -4.964 1.00 0.00 H new ATOM 369 N THR A 28 -8.109 -4.842 -0.793 1.00 0.00 N ATOM 370 CA THR A 28 -7.019 -3.872 -0.831 1.00 0.00 C ATOM 371 C THR A 28 -6.671 -3.514 0.626 1.00 0.00 C ATOM 372 O THR A 28 -6.931 -4.320 1.526 1.00 0.00 O ATOM 373 CB THR A 28 -7.446 -2.634 -1.647 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.539 -1.995 -1.004 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.859 -3.055 -3.061 1.00 0.00 C ATOM 0 H THR A 28 -9.015 -4.474 -1.082 1.00 0.00 H new ATOM 0 HA THR A 28 -6.136 -4.282 -1.322 1.00 0.00 H new ATOM 0 HB THR A 28 -6.606 -1.943 -1.712 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.078 -2.664 -0.532 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.159 -2.175 -3.630 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.017 -3.538 -3.557 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.695 -3.752 -3.004 1.00 0.00 H new ATOM 383 N ASN A 29 -6.104 -2.331 0.875 1.00 0.00 N ATOM 384 CA ASN A 29 -5.764 -1.932 2.244 1.00 0.00 C ATOM 385 C ASN A 29 -6.919 -1.173 2.916 1.00 0.00 C ATOM 386 O ASN A 29 -6.684 -0.376 3.825 1.00 0.00 O ATOM 387 CB ASN A 29 -4.506 -1.064 2.231 1.00 0.00 C ATOM 388 CG ASN A 29 -3.272 -1.948 2.088 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.253 -2.860 1.261 1.00 0.00 O ATOM 390 ND2 ASN A 29 -2.238 -1.737 2.852 1.00 0.00 N ATOM 0 H ASN A 29 -5.873 -1.642 0.159 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.580 -2.837 2.823 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.552 -0.352 1.407 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.444 -0.483 3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.411 -2.328 2.766 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.255 -0.981 3.537 1.00 0.00 H new ATOM 397 N GLY A 30 -8.162 -1.421 2.478 1.00 0.00 N ATOM 398 CA GLY A 30 -9.323 -0.739 3.048 1.00 0.00 C ATOM 399 C GLY A 30 -9.554 0.632 2.391 1.00 0.00 C ATOM 400 O GLY A 30 -10.384 1.414 2.862 1.00 0.00 O ATOM 0 H GLY A 30 -8.384 -2.085 1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.210 -1.359 2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.179 -0.609 4.121 1.00 0.00 H new ATOM 404 N MET A 31 -8.806 0.930 1.313 1.00 0.00 N ATOM 405 CA MET A 31 -8.923 2.204 0.620 1.00 0.00 C ATOM 406 C MET A 31 -9.408 2.004 -0.814 1.00 0.00 C ATOM 407 O MET A 31 -9.355 0.895 -1.350 1.00 0.00 O ATOM 408 CB MET A 31 -7.552 2.881 0.598 1.00 0.00 C ATOM 409 CG MET A 31 -7.334 3.647 1.899 1.00 0.00 C ATOM 410 SD MET A 31 -6.862 2.506 3.219 1.00 0.00 S ATOM 411 CE MET A 31 -5.553 3.510 3.972 1.00 0.00 C ATOM 0 H MET A 31 -8.115 0.297 0.910 1.00 0.00 H new ATOM 0 HA MET A 31 -9.649 2.825 1.145 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.769 2.134 0.470 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.486 3.561 -0.251 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.556 4.399 1.762 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.245 4.178 2.175 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.625 2.939 3.996 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.406 4.416 3.385 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.840 3.779 4.989 1.00 0.00 H new ATOM 421 N CYS A 32 -9.879 3.092 -1.428 1.00 0.00 N ATOM 422 CA CYS A 32 -10.368 3.043 -2.797 1.00 0.00 C ATOM 423 C CYS A 32 -9.170 2.977 -3.764 1.00 0.00 C ATOM 424 O CYS A 32 -8.088 2.552 -3.360 1.00 0.00 O ATOM 425 CB CYS A 32 -11.293 4.256 -3.061 1.00 0.00 C ATOM 426 SG CYS A 32 -10.367 5.816 -2.980 1.00 0.00 S ATOM 0 H CYS A 32 -9.930 4.014 -0.995 1.00 0.00 H new ATOM 0 HA CYS A 32 -10.965 2.147 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.758 4.156 -4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.098 4.269 -2.327 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.024 6.673 -2.257 1.00 0.00 H new ATOM 431 N SER A 33 -9.358 3.374 -5.025 1.00 0.00 N ATOM 432 CA SER A 33 -8.268 3.319 -6.004 1.00 0.00 C ATOM 433 C SER A 33 -7.236 4.429 -5.787 1.00 0.00 C ATOM 434 O SER A 33 -6.032 4.169 -5.798 1.00 0.00 O ATOM 435 CB SER A 33 -8.836 3.402 -7.427 1.00 0.00 C ATOM 436 OG SER A 33 -8.192 2.435 -8.242 1.00 0.00 O ATOM 0 H SER A 33 -10.241 3.732 -5.389 1.00 0.00 H new ATOM 0 HA SER A 33 -7.755 2.367 -5.867 1.00 0.00 H new ATOM 0 HB2 SER A 33 -9.912 3.226 -7.413 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.682 4.401 -7.836 1.00 0.00 H new ATOM 0 HG SER A 33 -8.552 2.482 -9.152 1.00 0.00 H new ATOM 442 N VAL A 34 -7.707 5.668 -5.626 1.00 0.00 N ATOM 443 CA VAL A 34 -6.803 6.816 -5.450 1.00 0.00 C ATOM 444 C VAL A 34 -6.075 6.774 -4.103 1.00 0.00 C ATOM 445 O VAL A 34 -4.845 6.842 -4.055 1.00 0.00 O ATOM 446 CB VAL A 34 -7.579 8.149 -5.555 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.589 9.314 -5.671 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.498 8.140 -6.789 1.00 0.00 C ATOM 0 H VAL A 34 -8.699 5.905 -5.613 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.064 6.753 -6.248 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.188 8.269 -4.659 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.139 10.252 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.949 9.337 -4.789 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.975 9.182 -6.562 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.037 9.086 -6.848 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.897 8.008 -7.689 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.212 7.320 -6.705 1.00 0.00 H new ATOM 458 N CYS A 35 -6.840 6.698 -3.013 1.00 0.00 N ATOM 459 CA CYS A 35 -6.264 6.686 -1.659 1.00 0.00 C ATOM 460 C CYS A 35 -5.267 5.539 -1.464 1.00 0.00 C ATOM 461 O CYS A 35 -4.275 5.692 -0.748 1.00 0.00 O ATOM 462 CB CYS A 35 -7.379 6.575 -0.611 1.00 0.00 C ATOM 463 SG CYS A 35 -8.494 8.001 -0.740 1.00 0.00 S ATOM 0 H CYS A 35 -7.858 6.644 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.724 7.624 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.938 5.651 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.947 6.530 0.389 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.489 7.705 -1.523 1.00 0.00 H new ATOM 468 N TYR A 36 -5.543 4.389 -2.088 1.00 0.00 N ATOM 469 CA TYR A 36 -4.668 3.215 -1.958 1.00 0.00 C ATOM 470 C TYR A 36 -3.238 3.512 -2.437 1.00 0.00 C ATOM 471 O TYR A 36 -2.275 3.057 -1.818 1.00 0.00 O ATOM 472 CB TYR A 36 -5.260 2.024 -2.746 1.00 0.00 C ATOM 473 CG TYR A 36 -4.350 0.804 -2.667 1.00 0.00 C ATOM 474 CD1 TYR A 36 -3.920 0.319 -1.425 1.00 0.00 C ATOM 475 CD2 TYR A 36 -3.936 0.170 -3.844 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.079 -0.798 -1.362 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.095 -0.947 -3.783 1.00 0.00 C ATOM 478 CZ TYR A 36 -2.666 -1.431 -2.541 1.00 0.00 C ATOM 479 OH TYR A 36 -1.837 -2.534 -2.477 1.00 0.00 O ATOM 0 H TYR A 36 -6.358 4.245 -2.684 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.612 2.958 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.243 1.774 -2.348 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.401 2.309 -3.789 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.238 0.807 -0.516 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.266 0.544 -4.802 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.749 -1.172 -0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.777 -1.435 -4.693 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.646 -2.853 -3.384 1.00 0.00 H new ATOM 489 N LYS A 37 -3.114 4.252 -3.533 1.00 0.00 N ATOM 490 CA LYS A 37 -1.798 4.577 -4.080 1.00 0.00 C ATOM 491 C LYS A 37 -1.114 5.633 -3.222 1.00 0.00 C ATOM 492 O LYS A 37 0.075 5.525 -2.916 1.00 0.00 O ATOM 493 CB LYS A 37 -1.940 5.086 -5.517 1.00 0.00 C ATOM 494 CG LYS A 37 -0.591 4.998 -6.231 1.00 0.00 C ATOM 495 CD LYS A 37 -0.757 5.398 -7.702 1.00 0.00 C ATOM 496 CE LYS A 37 0.616 5.530 -8.375 1.00 0.00 C ATOM 497 NZ LYS A 37 1.008 6.968 -8.432 1.00 0.00 N ATOM 0 H LYS A 37 -3.900 4.636 -4.058 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.187 3.674 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.684 4.494 -6.051 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.294 6.117 -5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.132 5.654 -5.745 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.198 3.984 -6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.355 4.651 -8.224 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.296 6.343 -7.771 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.361 4.961 -7.819 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.581 5.112 -9.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.938 7.056 -8.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.302 7.499 -8.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.058 7.353 -7.467 1.00 0.00 H new ATOM 511 N GLU A 38 -1.873 6.670 -2.859 1.00 0.00 N ATOM 512 CA GLU A 38 -1.339 7.778 -2.057 1.00 0.00 C ATOM 513 C GLU A 38 -0.723 7.315 -0.734 1.00 0.00 C ATOM 514 O GLU A 38 0.295 7.872 -0.307 1.00 0.00 O ATOM 515 CB GLU A 38 -2.451 8.790 -1.757 1.00 0.00 C ATOM 516 CG GLU A 38 -2.911 9.450 -3.059 1.00 0.00 C ATOM 517 CD GLU A 38 -1.897 10.499 -3.501 1.00 0.00 C ATOM 518 OE1 GLU A 38 -1.622 11.399 -2.724 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.411 10.390 -4.617 1.00 0.00 O ATOM 0 H GLU A 38 -2.858 6.767 -3.106 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.547 8.236 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.291 8.290 -1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.089 9.548 -1.062 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.028 8.695 -3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.887 9.914 -2.916 1.00 0.00 H new ATOM 526 N HIS A 39 -1.337 6.321 -0.073 1.00 0.00 N ATOM 527 CA HIS A 39 -0.803 5.848 1.219 1.00 0.00 C ATOM 528 C HIS A 39 0.277 4.773 1.040 1.00 0.00 C ATOM 529 O HIS A 39 1.223 4.705 1.828 1.00 0.00 O ATOM 530 CB HIS A 39 -1.941 5.386 2.169 1.00 0.00 C ATOM 531 CG HIS A 39 -2.473 4.001 1.853 1.00 0.00 C ATOM 532 ND1 HIS A 39 -3.818 3.772 1.617 1.00 0.00 N ATOM 533 CD2 HIS A 39 -1.874 2.763 1.811 1.00 0.00 C ATOM 534 CE1 HIS A 39 -3.983 2.448 1.455 1.00 0.00 C ATOM 535 NE2 HIS A 39 -2.832 1.787 1.559 1.00 0.00 N ATOM 0 H HIS A 39 -2.177 5.841 -0.396 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.313 6.697 1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.574 5.399 3.195 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.761 6.102 2.115 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.820 2.577 1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.936 1.977 1.263 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.685 0.781 1.472 1.00 0.00 H new ATOM 544 N LEU A 40 0.133 3.948 0.002 1.00 0.00 N ATOM 545 CA LEU A 40 1.109 2.886 -0.272 1.00 0.00 C ATOM 546 C LEU A 40 2.469 3.482 -0.657 1.00 0.00 C ATOM 547 O LEU A 40 3.513 2.885 -0.388 1.00 0.00 O ATOM 548 CB LEU A 40 0.590 1.983 -1.405 1.00 0.00 C ATOM 549 CG LEU A 40 1.332 0.632 -1.403 1.00 0.00 C ATOM 550 CD1 LEU A 40 0.381 -0.480 -1.858 1.00 0.00 C ATOM 551 CD2 LEU A 40 2.527 0.683 -2.365 1.00 0.00 C ATOM 0 H LEU A 40 -0.642 3.991 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 40 1.239 2.292 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.480 1.817 -1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.729 2.479 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 40 1.686 0.431 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.909 -1.434 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.468 -0.534 -1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.025 -0.265 -2.866 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.043 -0.277 -2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.173 0.894 -3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.214 1.468 -2.050 1.00 0.00 H new ATOM 563 N GLN A 41 2.448 4.665 -1.288 1.00 0.00 N ATOM 564 CA GLN A 41 3.681 5.349 -1.712 1.00 0.00 C ATOM 565 C GLN A 41 4.603 5.628 -0.521 1.00 0.00 C ATOM 566 O GLN A 41 5.820 5.463 -0.619 1.00 0.00 O ATOM 567 CB GLN A 41 3.313 6.670 -2.399 1.00 0.00 C ATOM 568 CG GLN A 41 4.456 7.140 -3.296 1.00 0.00 C ATOM 569 CD GLN A 41 4.365 6.467 -4.662 1.00 0.00 C ATOM 570 OE1 GLN A 41 3.311 6.484 -5.295 1.00 0.00 O ATOM 571 NE2 GLN A 41 5.419 5.881 -5.160 1.00 0.00 N ATOM 0 H GLN A 41 1.591 5.169 -1.517 1.00 0.00 H new ATOM 0 HA GLN A 41 4.215 4.699 -2.405 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.407 6.539 -2.991 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.096 7.430 -1.648 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.415 8.223 -3.413 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.413 6.906 -2.830 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.292 5.868 -4.633 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.370 5.436 -6.076 1.00 0.00 H new ATOM 580 N ARG A 42 4.006 6.035 0.601 1.00 0.00 N ATOM 581 CA ARG A 42 4.764 6.319 1.819 1.00 0.00 C ATOM 582 C ARG A 42 5.006 5.034 2.626 1.00 0.00 C ATOM 583 O ARG A 42 6.016 4.910 3.322 1.00 0.00 O ATOM 584 CB ARG A 42 4.007 7.343 2.678 1.00 0.00 C ATOM 585 CG ARG A 42 5.001 8.193 3.472 1.00 0.00 C ATOM 586 CD ARG A 42 4.252 9.036 4.510 1.00 0.00 C ATOM 587 NE ARG A 42 3.739 10.272 3.900 1.00 0.00 N ATOM 588 CZ ARG A 42 2.962 11.146 4.568 1.00 0.00 C ATOM 589 NH1 ARG A 42 2.544 10.908 5.792 1.00 0.00 N ATOM 590 NH2 ARG A 42 2.601 12.252 3.981 1.00 0.00 N ATOM 0 H ARG A 42 3.000 6.175 0.690 1.00 0.00 H new ATOM 0 HA ARG A 42 5.732 6.731 1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.395 7.983 2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.329 6.829 3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.728 7.550 3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.559 8.842 2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.426 8.460 4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.919 9.281 5.337 1.00 0.00 H new ATOM 0 HE ARG A 42 3.982 10.476 2.931 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.807 10.042 6.261 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.956 11.590 6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.907 12.447 3.028 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.013 12.923 4.475 1.00 0.00 H new ATOM 604 N GLN A 43 4.079 4.074 2.513 1.00 0.00 N ATOM 605 CA GLN A 43 4.203 2.798 3.219 1.00 0.00 C ATOM 606 C GLN A 43 5.342 1.972 2.616 1.00 0.00 C ATOM 607 O GLN A 43 6.146 1.378 3.338 1.00 0.00 O ATOM 608 CB GLN A 43 2.888 2.016 3.106 1.00 0.00 C ATOM 609 CG GLN A 43 2.881 0.854 4.102 1.00 0.00 C ATOM 610 CD GLN A 43 1.531 0.149 4.058 1.00 0.00 C ATOM 611 OE1 GLN A 43 0.591 0.558 4.738 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.376 -0.893 3.289 1.00 0.00 N ATOM 0 H GLN A 43 3.239 4.159 1.941 1.00 0.00 H new ATOM 0 HA GLN A 43 4.422 2.994 4.269 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.044 2.678 3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 43 2.767 1.636 2.091 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.678 0.150 3.860 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.077 1.224 5.109 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.156 -1.231 2.725 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.475 -1.369 3.251 1.00 0.00 H new