USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 240 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 32 CYS SG : rot 180:sc= 0.105 USER MOD Set 1.2: A 34 CYS SG : rot -87:sc= 0.636 USER MOD Set 1.3: A 36 SER OG : rot 85:sc= 1.3 USER MOD Set 2.1: A 18 CYS SG : rot 142:sc= 0.0406 USER MOD Set 2.2: A 21 CYS SG : rot -34:sc= -1.6 USER MOD Set 2.3: A 39 CYS SG : rot 55:sc= 0.131 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -3.8! C(o=-5.2!,f=-21!) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.464 F(o=-0.78,f=0.46) USER MOD Single : A 20 SER OG : rot -140:sc= -0.347 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0982) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.04 (180deg=-0.325) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.143 -1.090 0.980 1.00 0.00 N ATOM 198 CA ASN A 16 -5.801 -2.480 1.257 1.00 0.00 C ATOM 199 C ASN A 16 -5.130 -3.126 0.049 1.00 0.00 C ATOM 200 O ASN A 16 -5.781 -3.802 -0.748 1.00 0.00 O ATOM 201 CB ASN A 16 -7.055 -3.268 1.640 1.00 0.00 C ATOM 202 CG ASN A 16 -8.240 -2.938 0.752 1.00 0.00 C ATOM 203 OD1 ASN A 16 -9.365 -2.598 1.370 1.00 0.00 O flip ATOM 204 ND2 ASN A 16 -8.143 -2.988 -0.474 1.00 0.00 N flip ATOM 0 HA ASN A 16 -5.100 -2.497 2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.843 -4.335 1.577 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.312 -3.055 2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.258 -3.255 -0.905 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.948 -2.763 -1.059 1.00 0.00 H new ATOM 211 N ARG A 17 -3.825 -2.914 -0.080 1.00 0.00 N ATOM 212 CA ARG A 17 -3.065 -3.475 -1.191 1.00 0.00 C ATOM 213 C ARG A 17 -1.565 -3.307 -0.963 1.00 0.00 C ATOM 214 O ARG A 17 -1.138 -2.508 -0.130 1.00 0.00 O ATOM 215 CB ARG A 17 -3.471 -2.804 -2.504 1.00 0.00 C ATOM 216 CG ARG A 17 -4.646 -3.477 -3.194 1.00 0.00 C ATOM 217 CD ARG A 17 -4.713 -3.107 -4.668 1.00 0.00 C ATOM 218 NE ARG A 17 -6.059 -3.270 -5.212 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.525 -4.419 -5.687 1.00 0.00 C ATOM 220 NH1 ARG A 17 -5.759 -5.501 -5.684 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.761 -4.488 -6.166 1.00 0.00 N ATOM 0 H ARG A 17 -3.271 -2.358 0.571 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.289 -4.540 -1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.724 -1.762 -2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.616 -2.801 -3.180 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.558 -4.559 -3.093 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.574 -3.185 -2.702 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.392 -2.073 -4.797 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.017 -3.729 -5.230 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.674 -2.457 -5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.809 -5.452 -5.316 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.120 -6.382 -6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.354 -3.658 -6.169 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.118 -5.371 -6.531 1.00 0.00 H new ATOM 235 N CYS A 18 -0.771 -4.067 -1.710 1.00 0.00 N ATOM 236 CA CYS A 18 0.681 -4.004 -1.590 1.00 0.00 C ATOM 237 C CYS A 18 1.271 -3.048 -2.623 1.00 0.00 C ATOM 238 O CYS A 18 0.901 -3.079 -3.797 1.00 0.00 O ATOM 239 CB CYS A 18 1.288 -5.398 -1.764 1.00 0.00 C ATOM 240 SG CYS A 18 3.075 -5.478 -1.417 1.00 0.00 S ATOM 0 H CYS A 18 -1.108 -4.733 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 18 0.923 -3.630 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.769 -6.094 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.111 -5.735 -2.785 1.00 0.00 H new ATOM 0 HG CYS A 18 3.350 -6.596 -0.813 1.00 0.00 H new ATOM 245 N PHE A 19 2.191 -2.199 -2.177 1.00 0.00 N ATOM 246 CA PHE A 19 2.833 -1.233 -3.061 1.00 0.00 C ATOM 247 C PHE A 19 3.979 -1.880 -3.833 1.00 0.00 C ATOM 248 O PHE A 19 4.896 -1.198 -4.290 1.00 0.00 O ATOM 249 CB PHE A 19 3.353 -0.041 -2.256 1.00 0.00 C ATOM 250 CG PHE A 19 3.827 1.099 -3.112 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.927 2.018 -3.627 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.174 1.252 -3.402 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.360 3.067 -4.415 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.613 2.299 -4.190 1.00 0.00 C ATOM 255 CZ PHE A 19 4.705 3.208 -4.696 1.00 0.00 C ATOM 0 H PHE A 19 2.509 -2.160 -1.209 1.00 0.00 H new ATOM 0 HA PHE A 19 2.089 -0.882 -3.777 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.562 0.315 -1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.173 -0.373 -1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.874 1.913 -3.410 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.889 0.545 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.648 3.776 -4.811 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.665 2.406 -4.410 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.046 4.028 -5.311 1.00 0.00 H new ATOM 265 N SER A 20 3.920 -3.200 -3.973 1.00 0.00 N ATOM 266 CA SER A 20 4.955 -3.941 -4.685 1.00 0.00 C ATOM 267 C SER A 20 4.336 -4.949 -5.649 1.00 0.00 C ATOM 268 O SER A 20 4.797 -5.109 -6.779 1.00 0.00 O ATOM 269 CB SER A 20 5.869 -4.662 -3.693 1.00 0.00 C ATOM 270 OG SER A 20 6.967 -3.846 -3.325 1.00 0.00 O ATOM 0 H SER A 20 3.166 -3.779 -3.603 1.00 0.00 H new ATOM 0 HA SER A 20 5.546 -3.229 -5.261 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.301 -4.936 -2.804 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.233 -5.589 -4.137 1.00 0.00 H new ATOM 0 HG SER A 20 7.778 -4.394 -3.269 1.00 0.00 H new ATOM 276 N CYS A 21 3.287 -5.626 -5.194 1.00 0.00 N ATOM 277 CA CYS A 21 2.603 -6.619 -6.013 1.00 0.00 C ATOM 278 C CYS A 21 1.129 -6.264 -6.182 1.00 0.00 C ATOM 279 O CYS A 21 0.399 -6.931 -6.912 1.00 0.00 O ATOM 280 CB CYS A 21 2.736 -8.008 -5.385 1.00 0.00 C ATOM 281 SG CYS A 21 2.394 -8.051 -3.596 1.00 0.00 S ATOM 0 H CYS A 21 2.892 -5.505 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 21 3.071 -6.626 -6.997 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.053 -8.691 -5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.746 -8.379 -5.560 1.00 0.00 H new ATOM 0 HG CYS A 21 2.786 -6.937 -3.052 1.00 0.00 H new ATOM 286 N ASN A 22 0.699 -5.207 -5.500 1.00 0.00 N ATOM 287 CA ASN A 22 -0.688 -4.762 -5.573 1.00 0.00 C ATOM 288 C ASN A 22 -1.628 -5.815 -4.995 1.00 0.00 C ATOM 289 O ASN A 22 -2.806 -5.874 -5.349 1.00 0.00 O ATOM 290 CB ASN A 22 -1.072 -4.460 -7.023 1.00 0.00 C ATOM 291 CG ASN A 22 -0.838 -3.007 -7.392 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.152 -2.673 -8.044 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.749 -2.137 -6.975 1.00 0.00 N ATOM 0 H ASN A 22 1.291 -4.643 -4.891 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.784 -3.852 -4.981 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.494 -5.099 -7.690 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.123 -4.707 -7.177 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.645 -1.146 -7.192 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.554 -2.459 -6.437 1.00 0.00 H new ATOM 300 N LYS A 23 -1.100 -6.646 -4.102 1.00 0.00 N ATOM 301 CA LYS A 23 -1.891 -7.697 -3.473 1.00 0.00 C ATOM 302 C LYS A 23 -2.713 -7.139 -2.315 1.00 0.00 C ATOM 303 O LYS A 23 -2.165 -6.726 -1.293 1.00 0.00 O ATOM 304 CB LYS A 23 -0.979 -8.818 -2.971 1.00 0.00 C ATOM 305 CG LYS A 23 -1.534 -9.561 -1.767 1.00 0.00 C ATOM 306 CD LYS A 23 -0.917 -10.943 -1.632 1.00 0.00 C ATOM 307 CE LYS A 23 -0.793 -11.357 -0.174 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.003 -12.083 0.302 1.00 0.00 N ATOM 0 H LYS A 23 -0.127 -6.612 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.575 -8.100 -4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.812 -9.529 -3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.008 -8.396 -2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.341 -8.985 -0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.616 -9.652 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.528 -11.670 -2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.068 -10.950 -2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.084 -11.993 -0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.635 -10.472 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.879 -12.348 1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.836 -11.468 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.140 -12.941 -0.269 1.00 0.00 H new ATOM 322 N LYS A 24 -4.031 -7.132 -2.481 1.00 0.00 N ATOM 323 CA LYS A 24 -4.930 -6.628 -1.450 1.00 0.00 C ATOM 324 C LYS A 24 -4.526 -7.148 -0.074 1.00 0.00 C ATOM 325 O LYS A 24 -4.665 -8.336 0.217 1.00 0.00 O ATOM 326 CB LYS A 24 -6.372 -7.036 -1.757 1.00 0.00 C ATOM 327 CG LYS A 24 -6.636 -8.521 -1.575 1.00 0.00 C ATOM 328 CD LYS A 24 -7.937 -8.941 -2.238 1.00 0.00 C ATOM 329 CE LYS A 24 -9.146 -8.475 -1.441 1.00 0.00 C ATOM 330 NZ LYS A 24 -10.386 -9.195 -1.841 1.00 0.00 N ATOM 0 H LYS A 24 -4.501 -7.470 -3.321 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.860 -5.540 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.045 -6.474 -1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.609 -6.757 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.810 -9.093 -1.998 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.676 -8.757 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.983 -8.527 -3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.962 -10.026 -2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.962 -8.631 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.285 -7.404 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.187 -8.849 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.576 -9.025 -2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.263 -10.215 -1.679 1.00 0.00 H new ATOM 344 N VAL A 25 -4.025 -6.251 0.770 1.00 0.00 N ATOM 345 CA VAL A 25 -3.603 -6.620 2.116 1.00 0.00 C ATOM 346 C VAL A 25 -4.708 -6.351 3.131 1.00 0.00 C ATOM 347 O VAL A 25 -4.451 -6.239 4.329 1.00 0.00 O ATOM 348 CB VAL A 25 -2.336 -5.852 2.537 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.132 -6.327 1.737 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.540 -4.354 2.367 1.00 0.00 C ATOM 0 H VAL A 25 -3.902 -5.264 0.545 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.383 -7.687 2.098 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.145 -6.053 3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.247 -5.773 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.975 -7.391 1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.311 -6.158 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.635 -3.827 2.669 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.757 -4.133 1.322 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.374 -4.028 2.988 1.00 0.00 H new ATOM 360 N GLY A 26 -5.940 -6.249 2.643 1.00 0.00 N ATOM 361 CA GLY A 26 -7.067 -5.995 3.521 1.00 0.00 C ATOM 362 C GLY A 26 -6.719 -5.044 4.650 1.00 0.00 C ATOM 363 O GLY A 26 -6.335 -3.899 4.412 1.00 0.00 O ATOM 0 H GLY A 26 -6.178 -6.338 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.890 -5.579 2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.418 -6.938 3.940 1.00 0.00 H new ATOM 367 N VAL A 27 -6.855 -5.519 5.884 1.00 0.00 N ATOM 368 CA VAL A 27 -6.553 -4.704 7.055 1.00 0.00 C ATOM 369 C VAL A 27 -5.249 -5.145 7.710 1.00 0.00 C ATOM 370 O VAL A 27 -4.749 -4.489 8.623 1.00 0.00 O ATOM 371 CB VAL A 27 -7.687 -4.774 8.095 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.003 -4.318 7.483 1.00 0.00 C ATOM 373 CG2 VAL A 27 -7.809 -6.183 8.655 1.00 0.00 C ATOM 0 H VAL A 27 -7.172 -6.464 6.099 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.452 -3.676 6.708 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.445 -4.101 8.917 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.792 -4.375 8.233 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.906 -3.289 7.136 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.256 -4.963 6.641 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.615 -6.215 9.388 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.028 -6.879 7.845 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.872 -6.467 9.134 1.00 0.00 H new ATOM 383 N MET A 28 -4.703 -6.260 7.237 1.00 0.00 N ATOM 384 CA MET A 28 -3.455 -6.788 7.776 1.00 0.00 C ATOM 385 C MET A 28 -2.267 -6.352 6.924 1.00 0.00 C ATOM 386 O MET A 28 -1.339 -7.125 6.694 1.00 0.00 O ATOM 387 CB MET A 28 -3.512 -8.315 7.849 1.00 0.00 C ATOM 388 CG MET A 28 -4.079 -8.963 6.596 1.00 0.00 C ATOM 389 SD MET A 28 -3.390 -10.601 6.288 1.00 0.00 S ATOM 390 CE MET A 28 -4.796 -11.425 5.546 1.00 0.00 C ATOM 0 H MET A 28 -5.105 -6.815 6.482 1.00 0.00 H new ATOM 0 HA MET A 28 -3.324 -6.388 8.781 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.507 -8.700 8.024 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.119 -8.607 8.706 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.162 -9.041 6.690 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.879 -8.322 5.738 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.527 -12.452 5.298 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.629 -11.428 6.249 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.089 -10.898 4.638 1.00 0.00 H new ATOM 400 N GLY A 29 -2.304 -5.107 6.457 1.00 0.00 N ATOM 401 CA GLY A 29 -1.225 -4.591 5.635 1.00 0.00 C ATOM 402 C GLY A 29 -0.183 -3.848 6.447 1.00 0.00 C ATOM 403 O GLY A 29 -0.491 -3.277 7.493 1.00 0.00 O ATOM 0 H GLY A 29 -3.062 -4.447 6.633 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.748 -5.416 5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.636 -3.923 4.878 1.00 0.00 H new ATOM 407 N PHE A 30 1.056 -3.857 5.966 1.00 0.00 N ATOM 408 CA PHE A 30 2.149 -3.182 6.656 1.00 0.00 C ATOM 409 C PHE A 30 2.373 -1.785 6.084 1.00 0.00 C ATOM 410 O PHE A 30 2.839 -1.632 4.955 1.00 0.00 O ATOM 411 CB PHE A 30 3.435 -4.003 6.545 1.00 0.00 C ATOM 412 CG PHE A 30 3.569 -5.054 7.610 1.00 0.00 C ATOM 413 CD1 PHE A 30 2.926 -6.274 7.483 1.00 0.00 C ATOM 414 CD2 PHE A 30 4.338 -4.821 8.739 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.048 -7.244 8.461 1.00 0.00 C ATOM 416 CE2 PHE A 30 4.464 -5.786 9.720 1.00 0.00 C ATOM 417 CZ PHE A 30 3.817 -6.998 9.582 1.00 0.00 C ATOM 0 H PHE A 30 1.328 -4.324 5.101 1.00 0.00 H new ATOM 0 HA PHE A 30 1.877 -3.086 7.707 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.467 -4.482 5.567 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.291 -3.331 6.599 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.322 -6.470 6.610 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.845 -3.874 8.854 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.543 -8.192 8.349 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.068 -5.592 10.594 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.912 -7.752 10.349 1.00 0.00 H new ATOM 427 N LYS A 31 2.037 -0.769 6.871 1.00 0.00 N ATOM 428 CA LYS A 31 2.201 0.616 6.445 1.00 0.00 C ATOM 429 C LYS A 31 3.566 1.155 6.860 1.00 0.00 C ATOM 430 O LYS A 31 3.876 1.241 8.048 1.00 0.00 O ATOM 431 CB LYS A 31 1.094 1.489 7.041 1.00 0.00 C ATOM 432 CG LYS A 31 1.010 2.872 6.420 1.00 0.00 C ATOM 433 CD LYS A 31 0.144 3.804 7.250 1.00 0.00 C ATOM 434 CE LYS A 31 -0.341 4.992 6.432 1.00 0.00 C ATOM 435 NZ LYS A 31 -1.406 4.602 5.467 1.00 0.00 N ATOM 0 H LYS A 31 1.649 -0.879 7.808 1.00 0.00 H new ATOM 0 HA LYS A 31 2.133 0.646 5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.136 0.984 6.914 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.261 1.591 8.113 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.012 3.291 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.601 2.795 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.713 3.255 7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.712 4.160 8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.722 5.763 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.499 5.427 5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.851 5.457 5.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.988 4.046 4.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.125 4.030 5.955 1.00 0.00 H new ATOM 449 N CYS A 32 4.378 1.518 5.873 1.00 0.00 N ATOM 450 CA CYS A 32 5.710 2.049 6.135 1.00 0.00 C ATOM 451 C CYS A 32 5.639 3.516 6.550 1.00 0.00 C ATOM 452 O CYS A 32 4.656 4.204 6.274 1.00 0.00 O ATOM 453 CB CYS A 32 6.594 1.901 4.895 1.00 0.00 C ATOM 454 SG CYS A 32 8.214 2.724 5.034 1.00 0.00 S ATOM 0 H CYS A 32 4.137 1.454 4.884 1.00 0.00 H new ATOM 0 HA CYS A 32 6.147 1.478 6.955 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.753 0.840 4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.064 2.308 4.034 1.00 0.00 H new ATOM 0 HG CYS A 32 8.889 2.541 3.938 1.00 0.00 H new ATOM 459 N LYS A 33 6.687 3.989 7.215 1.00 0.00 N ATOM 460 CA LYS A 33 6.746 5.373 7.668 1.00 0.00 C ATOM 461 C LYS A 33 6.488 6.335 6.512 1.00 0.00 C ATOM 462 O LYS A 33 5.922 7.412 6.702 1.00 0.00 O ATOM 463 CB LYS A 33 8.110 5.669 8.296 1.00 0.00 C ATOM 464 CG LYS A 33 8.204 5.272 9.759 1.00 0.00 C ATOM 465 CD LYS A 33 7.886 6.442 10.676 1.00 0.00 C ATOM 466 CE LYS A 33 6.416 6.462 11.065 1.00 0.00 C ATOM 467 NZ LYS A 33 6.063 5.322 11.956 1.00 0.00 N ATOM 0 H LYS A 33 7.508 3.433 7.453 1.00 0.00 H new ATOM 0 HA LYS A 33 5.969 5.516 8.419 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.881 5.142 7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.320 6.734 8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.513 4.453 9.960 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.207 4.903 9.973 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.500 6.379 11.574 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.144 7.377 10.178 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.186 7.401 11.568 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.802 6.424 10.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.211 5.560 12.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.880 4.475 11.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.851 5.134 12.608 1.00 0.00 H new ATOM 481 N CYS A 34 6.905 5.939 5.314 1.00 0.00 N ATOM 482 CA CYS A 34 6.719 6.764 4.127 1.00 0.00 C ATOM 483 C CYS A 34 5.235 6.997 3.855 1.00 0.00 C ATOM 484 O CYS A 34 4.833 8.083 3.440 1.00 0.00 O ATOM 485 CB CYS A 34 7.374 6.104 2.913 1.00 0.00 C ATOM 486 SG CYS A 34 6.618 4.518 2.430 1.00 0.00 S ATOM 0 H CYS A 34 7.375 5.050 5.140 1.00 0.00 H new ATOM 0 HA CYS A 34 7.194 7.728 4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.323 6.791 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.430 5.940 3.128 1.00 0.00 H new ATOM 0 HG CYS A 34 7.164 3.553 3.108 1.00 0.00 H new ATOM 491 N GLY A 35 4.427 5.969 4.091 1.00 0.00 N ATOM 492 CA GLY A 35 2.998 6.081 3.865 1.00 0.00 C ATOM 493 C GLY A 35 2.504 5.132 2.792 1.00 0.00 C ATOM 494 O GLY A 35 1.537 5.427 2.090 1.00 0.00 O ATOM 0 H GLY A 35 4.736 5.060 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.469 5.878 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.758 7.105 3.579 1.00 0.00 H new ATOM 498 N SER A 36 3.169 3.989 2.663 1.00 0.00 N ATOM 499 CA SER A 36 2.796 2.995 1.663 1.00 0.00 C ATOM 500 C SER A 36 2.349 1.697 2.328 1.00 0.00 C ATOM 501 O SER A 36 2.827 1.340 3.406 1.00 0.00 O ATOM 502 CB SER A 36 3.970 2.721 0.722 1.00 0.00 C ATOM 503 OG SER A 36 4.612 3.927 0.343 1.00 0.00 O ATOM 0 H SER A 36 3.969 3.728 3.239 1.00 0.00 H new ATOM 0 HA SER A 36 1.962 3.393 1.085 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.687 2.062 1.212 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.614 2.200 -0.167 1.00 0.00 H new ATOM 0 HG SER A 36 5.266 4.179 1.028 1.00 0.00 H new ATOM 509 N THR A 37 1.428 0.992 1.678 1.00 0.00 N ATOM 510 CA THR A 37 0.915 -0.266 2.205 1.00 0.00 C ATOM 511 C THR A 37 1.571 -1.459 1.518 1.00 0.00 C ATOM 512 O THR A 37 1.769 -1.456 0.303 1.00 0.00 O ATOM 513 CB THR A 37 -0.612 -0.366 2.034 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.233 0.854 2.454 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.172 -1.530 2.838 1.00 0.00 C ATOM 0 H THR A 37 1.022 1.272 0.785 1.00 0.00 H new ATOM 0 HA THR A 37 1.156 -0.284 3.268 1.00 0.00 H new ATOM 0 HB THR A 37 -0.827 -0.538 0.979 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.204 0.783 2.340 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.252 -1.580 2.701 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.719 -2.460 2.495 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.946 -1.384 3.894 1.00 0.00 H new ATOM 523 N PHE A 38 1.907 -2.477 2.303 1.00 0.00 N ATOM 524 CA PHE A 38 2.541 -3.677 1.770 1.00 0.00 C ATOM 525 C PHE A 38 1.924 -4.934 2.376 1.00 0.00 C ATOM 526 O PHE A 38 1.198 -4.866 3.368 1.00 0.00 O ATOM 527 CB PHE A 38 4.046 -3.649 2.046 1.00 0.00 C ATOM 528 CG PHE A 38 4.703 -2.354 1.663 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.123 -2.134 0.361 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.899 -1.356 2.604 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.728 -0.943 0.006 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.503 -0.163 2.254 1.00 0.00 C ATOM 533 CZ PHE A 38 5.917 0.044 0.953 1.00 0.00 C ATOM 0 H PHE A 38 1.751 -2.495 3.311 1.00 0.00 H new ATOM 0 HA PHE A 38 2.376 -3.697 0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.216 -3.833 3.107 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.522 -4.464 1.501 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.976 -2.901 -0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.576 -1.512 3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.053 -0.784 -1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.651 0.606 2.997 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.388 0.976 0.677 1.00 0.00 H new ATOM 543 N CYS A 39 2.218 -6.080 1.772 1.00 0.00 N ATOM 544 CA CYS A 39 1.692 -7.353 2.249 1.00 0.00 C ATOM 545 C CYS A 39 2.728 -8.086 3.098 1.00 0.00 C ATOM 546 O CYS A 39 2.827 -9.311 3.055 1.00 0.00 O ATOM 547 CB CYS A 39 1.272 -8.231 1.068 1.00 0.00 C ATOM 548 SG CYS A 39 2.664 -9.010 0.188 1.00 0.00 S ATOM 0 H CYS A 39 2.818 -6.153 0.951 1.00 0.00 H new ATOM 0 HA CYS A 39 0.819 -7.147 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.602 -9.011 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.704 -7.625 0.363 1.00 0.00 H new ATOM 0 HG CYS A 39 3.390 -9.681 1.032 1.00 0.00 H new ATOM 553 N GLY A 40 3.499 -7.324 3.869 1.00 0.00 N ATOM 554 CA GLY A 40 4.516 -7.917 4.717 1.00 0.00 C ATOM 555 C GLY A 40 5.770 -8.282 3.948 1.00 0.00 C ATOM 556 O GLY A 40 6.879 -7.930 4.351 1.00 0.00 O ATOM 0 H GLY A 40 3.437 -6.307 3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.772 -7.219 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.112 -8.811 5.193 1.00 0.00 H new ATOM 560 N SER A 41 5.596 -8.992 2.837 1.00 0.00 N ATOM 561 CA SER A 41 6.724 -9.410 2.013 1.00 0.00 C ATOM 562 C SER A 41 7.409 -8.204 1.376 1.00 0.00 C ATOM 563 O SER A 41 8.578 -8.300 1.007 1.00 0.00 O ATOM 564 CB SER A 41 6.256 -10.378 0.924 1.00 0.00 C ATOM 565 OG SER A 41 5.597 -11.499 1.488 1.00 0.00 O ATOM 0 H SER A 41 4.685 -9.289 2.487 1.00 0.00 H new ATOM 0 HA SER A 41 7.443 -9.917 2.656 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.582 -9.862 0.240 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.112 -10.712 0.338 1.00 0.00 H new ATOM 0 HG SER A 41 5.306 -12.102 0.772 1.00 0.00 H new ATOM 571 N HIS A 42 6.673 -7.108 1.263 1.00 0.00 N ATOM 572 CA HIS A 42 7.219 -5.898 0.673 1.00 0.00 C ATOM 573 C HIS A 42 7.106 -4.744 1.671 1.00 0.00 C ATOM 574 O HIS A 42 7.078 -3.568 1.308 1.00 0.00 O ATOM 575 CB HIS A 42 6.543 -5.593 -0.665 1.00 0.00 C ATOM 576 CG HIS A 42 6.509 -6.765 -1.617 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.370 -7.134 -2.311 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.485 -7.644 -1.983 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.659 -8.190 -3.057 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.970 -8.505 -2.852 1.00 0.00 N ATOM 0 H HIS A 42 5.703 -7.033 1.570 1.00 0.00 H new ATOM 0 HA HIS A 42 8.277 -6.041 0.455 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.522 -5.261 -0.477 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.065 -4.764 -1.144 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.462 -6.672 -2.257 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.504 -7.640 -1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.976 -8.710 -3.712 1.00 0.00 H new ATOM 588 N ARG A 43 7.041 -5.109 2.947 1.00 0.00 N ATOM 589 CA ARG A 43 6.929 -4.127 4.019 1.00 0.00 C ATOM 590 C ARG A 43 8.248 -3.383 4.214 1.00 0.00 C ATOM 591 O ARG A 43 8.278 -2.291 4.781 1.00 0.00 O ATOM 592 CB ARG A 43 6.518 -4.809 5.325 1.00 0.00 C ATOM 593 CG ARG A 43 7.636 -5.612 5.970 1.00 0.00 C ATOM 594 CD ARG A 43 7.099 -6.558 7.033 1.00 0.00 C ATOM 595 NE ARG A 43 8.146 -7.001 7.951 1.00 0.00 N ATOM 596 CZ ARG A 43 8.659 -6.233 8.906 1.00 0.00 C ATOM 597 NH1 ARG A 43 8.223 -4.991 9.068 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.609 -6.707 9.701 1.00 0.00 N ATOM 0 H ARG A 43 7.064 -6.078 3.264 1.00 0.00 H new ATOM 0 HA ARG A 43 6.162 -3.405 3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.174 -4.051 6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.673 -5.470 5.130 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.163 -6.183 5.206 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.362 -4.933 6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.310 -6.060 7.596 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.648 -7.426 6.552 1.00 0.00 H new ATOM 0 HE ARG A 43 8.502 -7.952 7.853 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.492 -4.623 8.459 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.618 -4.403 9.802 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.946 -7.662 9.579 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.002 -6.117 10.434 1.00 0.00 H new ATOM 612 N TYR A 44 9.334 -3.983 3.741 1.00 0.00 N ATOM 613 CA TYR A 44 10.656 -3.379 3.866 1.00 0.00 C ATOM 614 C TYR A 44 10.816 -2.212 2.896 1.00 0.00 C ATOM 615 O TYR A 44 10.188 -2.160 1.838 1.00 0.00 O ATOM 616 CB TYR A 44 11.743 -4.424 3.608 1.00 0.00 C ATOM 617 CG TYR A 44 11.506 -5.734 4.323 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.702 -6.719 3.763 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.086 -5.988 5.560 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.482 -7.918 4.413 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.873 -7.184 6.217 1.00 0.00 C ATOM 622 CZ TYR A 44 11.070 -8.146 5.640 1.00 0.00 C ATOM 623 OH TYR A 44 10.854 -9.339 6.291 1.00 0.00 O ATOM 0 H TYR A 44 9.326 -4.887 3.268 1.00 0.00 H new ATOM 0 HA TYR A 44 10.760 -2.999 4.882 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.808 -4.611 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.706 -4.019 3.919 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.241 -6.544 2.802 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.714 -5.237 6.016 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.853 -8.672 3.963 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.333 -7.365 7.177 1.00 0.00 H new ATOM 0 HH TYR A 44 11.340 -9.340 7.142 1.00 0.00 H new ATOM 633 N PRO A 45 11.677 -1.252 3.265 1.00 0.00 N ATOM 634 CA PRO A 45 11.942 -0.068 2.442 1.00 0.00 C ATOM 635 C PRO A 45 12.711 -0.406 1.169 1.00 0.00 C ATOM 636 O PRO A 45 12.383 0.081 0.088 1.00 0.00 O ATOM 637 CB PRO A 45 12.788 0.819 3.359 1.00 0.00 C ATOM 638 CG PRO A 45 13.441 -0.129 4.305 1.00 0.00 C ATOM 639 CD PRO A 45 12.459 -1.249 4.512 1.00 0.00 C ATOM 0 HA PRO A 45 11.021 0.405 2.100 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.527 1.384 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.170 1.544 3.889 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.380 -0.503 3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.677 0.362 5.249 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.964 -2.202 4.672 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.827 -1.073 5.382 1.00 0.00 H new ATOM 647 N GLU A 46 13.734 -1.244 1.307 1.00 0.00 N ATOM 648 CA GLU A 46 14.549 -1.646 0.167 1.00 0.00 C ATOM 649 C GLU A 46 13.708 -2.387 -0.869 1.00 0.00 C ATOM 650 O GLU A 46 14.077 -2.471 -2.041 1.00 0.00 O ATOM 651 CB GLU A 46 15.708 -2.532 0.627 1.00 0.00 C ATOM 652 CG GLU A 46 15.261 -3.852 1.233 1.00 0.00 C ATOM 653 CD GLU A 46 16.376 -4.558 1.981 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.553 -4.364 1.611 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.071 -5.303 2.935 1.00 0.00 O ATOM 0 H GLU A 46 14.017 -1.657 2.196 1.00 0.00 H new ATOM 0 HA GLU A 46 14.952 -0.744 -0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.359 -2.734 -0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.302 -1.987 1.361 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.429 -3.672 1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.890 -4.504 0.442 1.00 0.00 H new ATOM 662 N LYS A 47 12.575 -2.923 -0.429 1.00 0.00 N ATOM 663 CA LYS A 47 11.680 -3.657 -1.315 1.00 0.00 C ATOM 664 C LYS A 47 10.871 -2.700 -2.185 1.00 0.00 C ATOM 665 O LYS A 47 10.565 -3.037 -3.327 1.00 0.00 O ATOM 666 CB LYS A 47 10.736 -4.544 -0.500 1.00 0.00 C ATOM 667 CG LYS A 47 11.407 -5.781 0.072 1.00 0.00 C ATOM 668 CD LYS A 47 11.440 -6.915 -0.939 1.00 0.00 C ATOM 669 CE LYS A 47 12.256 -8.093 -0.429 1.00 0.00 C ATOM 670 NZ LYS A 47 12.689 -8.989 -1.537 1.00 0.00 N ATOM 0 H LYS A 47 12.254 -2.863 0.537 1.00 0.00 H new ATOM 0 HA LYS A 47 12.288 -4.286 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.315 -3.958 0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.904 -4.852 -1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.424 -5.536 0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.874 -6.105 0.966 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.423 -7.242 -1.154 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.864 -6.556 -1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.133 -7.724 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 47 11.664 -8.662 0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.242 -9.779 -1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.852 -9.361 -2.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 13.275 -8.453 -2.208 1.00 0.00 H new