USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 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 Single : A 20 SER OG : rot -120:sc= 1.16 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -156:sc= -9.74! (180deg=-11!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0233 K(o=-0.023,f=-1.1) USER MOD Single : A 29 MET CE :methyl -116:sc= -1.04 (180deg=-4.39!) USER MOD Single : A 33 ASN : amide:sc= -2.6 K(o=-2.6,f=-4!) USER MOD Single : A 34 TYR OH : rot 180:sc= -2.86! USER MOD Single : A 35 ASN : amide:sc= -0.411 K(o=-0.41,f=-3.2!) USER MOD Single : A 37 ASN : amide:sc= -5.04! C(o=-5!,f=-10!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot -79:sc= 0.0968 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.06 USER MOD Single : A 49 ASN : amide:sc= -0.412 K(o=-0.41,f=-2.1!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0543) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.147 4.325 -8.189 1.00 0.00 N ATOM 153 CA PRO A 15 3.324 4.327 -6.992 1.00 0.00 C ATOM 154 C PRO A 15 4.070 3.703 -5.811 1.00 0.00 C ATOM 155 O PRO A 15 4.373 4.384 -4.834 1.00 0.00 O ATOM 156 CB PRO A 15 2.070 3.558 -7.376 1.00 0.00 C ATOM 157 CG PRO A 15 2.434 2.759 -8.616 1.00 0.00 C ATOM 158 CD PRO A 15 3.744 3.309 -9.157 1.00 0.00 C ATOM 0 HA PRO A 15 3.072 5.333 -6.657 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.752 2.900 -6.567 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.242 4.237 -7.578 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.536 1.701 -8.372 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.647 2.839 -9.366 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.496 2.525 -9.245 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.613 3.738 -10.150 1.00 0.00 H new ATOM 163 N GLU A 16 4.345 2.413 -5.942 1.00 0.00 N ATOM 164 CA GLU A 16 5.050 1.689 -4.898 1.00 0.00 C ATOM 165 C GLU A 16 6.229 2.515 -4.382 1.00 0.00 C ATOM 166 O GLU A 16 6.460 2.590 -3.177 1.00 0.00 O ATOM 167 CB GLU A 16 5.517 0.321 -5.399 1.00 0.00 C ATOM 168 CG GLU A 16 6.226 0.445 -6.749 1.00 0.00 C ATOM 169 CD GLU A 16 7.727 0.185 -6.606 1.00 0.00 C ATOM 170 OE1 GLU A 16 8.269 0.562 -5.544 1.00 0.00 O ATOM 171 OE2 GLU A 16 8.299 -0.384 -7.561 1.00 0.00 O ATOM 0 H GLU A 16 4.092 1.851 -6.755 1.00 0.00 H new ATOM 0 HA GLU A 16 4.360 1.521 -4.071 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.192 -0.127 -4.669 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.661 -0.347 -5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.796 -0.265 -7.456 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.063 1.442 -7.159 1.00 0.00 H new ATOM 176 N VAL A 17 6.945 3.116 -5.321 1.00 0.00 N ATOM 177 CA VAL A 17 8.095 3.935 -4.977 1.00 0.00 C ATOM 178 C VAL A 17 7.637 5.111 -4.113 1.00 0.00 C ATOM 179 O VAL A 17 8.287 5.450 -3.125 1.00 0.00 O ATOM 180 CB VAL A 17 8.824 4.375 -6.249 1.00 0.00 C ATOM 181 CG1 VAL A 17 9.954 5.353 -5.922 1.00 0.00 C ATOM 182 CG2 VAL A 17 9.353 3.166 -7.023 1.00 0.00 C ATOM 0 H VAL A 17 6.751 3.052 -6.320 1.00 0.00 H new ATOM 0 HA VAL A 17 8.812 3.360 -4.391 1.00 0.00 H new ATOM 0 HB VAL A 17 8.106 4.893 -6.885 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.456 5.650 -6.843 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.541 6.235 -5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.671 4.871 -5.257 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.867 3.506 -7.922 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.049 2.609 -6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.520 2.520 -7.303 1.00 0.00 H new ATOM 192 N ARG A 18 6.522 5.702 -4.516 1.00 0.00 N ATOM 193 CA ARG A 18 5.970 6.834 -3.790 1.00 0.00 C ATOM 194 C ARG A 18 5.538 6.404 -2.387 1.00 0.00 C ATOM 195 O ARG A 18 5.967 6.993 -1.395 1.00 0.00 O ATOM 196 CB ARG A 18 4.767 7.426 -4.527 1.00 0.00 C ATOM 197 CG ARG A 18 4.391 8.794 -3.953 1.00 0.00 C ATOM 198 CD ARG A 18 3.092 9.311 -4.573 1.00 0.00 C ATOM 199 NE ARG A 18 3.395 10.201 -5.716 1.00 0.00 N ATOM 200 CZ ARG A 18 4.081 11.347 -5.612 1.00 0.00 C ATOM 201 NH1 ARG A 18 4.539 11.750 -4.419 1.00 0.00 N ATOM 202 NH2 ARG A 18 4.310 12.092 -6.703 1.00 0.00 N ATOM 0 H ARG A 18 5.986 5.419 -5.336 1.00 0.00 H new ATOM 0 HA ARG A 18 6.748 7.594 -3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.998 7.524 -5.588 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.917 6.748 -4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.277 8.720 -2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.196 9.505 -4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.480 8.473 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.512 9.851 -3.825 1.00 0.00 H new ATOM 0 HE ARG A 18 3.061 9.925 -6.639 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.366 11.184 -3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.061 12.623 -4.341 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.962 11.786 -7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.832 12.965 -6.624 1.00 0.00 H new ATOM 213 N PHE A 19 4.696 5.383 -2.347 1.00 0.00 N ATOM 214 CA PHE A 19 4.202 4.869 -1.081 1.00 0.00 C ATOM 215 C PHE A 19 5.019 3.659 -0.625 1.00 0.00 C ATOM 216 O PHE A 19 4.480 2.732 -0.023 1.00 0.00 O ATOM 217 CB PHE A 19 2.753 4.433 -1.311 1.00 0.00 C ATOM 218 CG PHE A 19 1.932 5.417 -2.147 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.728 6.685 -1.700 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.407 5.024 -3.339 1.00 0.00 C ATOM 221 CE1 PHE A 19 0.966 7.597 -2.475 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.645 5.936 -4.114 1.00 0.00 C ATOM 223 CZ PHE A 19 0.441 7.205 -3.666 1.00 0.00 C ATOM 0 H PHE A 19 4.343 4.897 -3.171 1.00 0.00 H new ATOM 0 HA PHE A 19 4.279 5.637 -0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.751 3.462 -1.806 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.267 4.299 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.146 6.998 -0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.570 4.018 -3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.803 8.603 -2.118 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.227 5.623 -5.059 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.138 7.900 -4.256 1.00 0.00 H new ATOM 232 N SER A 20 6.308 3.708 -0.928 1.00 0.00 N ATOM 233 CA SER A 20 7.206 2.627 -0.557 1.00 0.00 C ATOM 234 C SER A 20 7.389 2.599 0.963 1.00 0.00 C ATOM 235 O SER A 20 7.362 1.532 1.575 1.00 0.00 O ATOM 236 CB SER A 20 8.561 2.772 -1.252 1.00 0.00 C ATOM 237 OG SER A 20 9.046 4.111 -1.199 1.00 0.00 O ATOM 0 H SER A 20 6.752 4.479 -1.426 1.00 0.00 H new ATOM 0 HA SER A 20 6.762 1.686 -0.882 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.284 2.106 -0.781 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.470 2.460 -2.292 1.00 0.00 H new ATOM 0 HG SER A 20 9.158 4.455 -2.110 1.00 0.00 H new ATOM 242 N LYS A 21 7.571 3.783 1.527 1.00 0.00 N ATOM 243 CA LYS A 21 7.758 3.908 2.963 1.00 0.00 C ATOM 244 C LYS A 21 6.589 3.236 3.686 1.00 0.00 C ATOM 245 O LYS A 21 6.737 2.769 4.814 1.00 0.00 O ATOM 246 CB LYS A 21 7.962 5.373 3.352 1.00 0.00 C ATOM 247 CG LYS A 21 9.447 5.691 3.535 1.00 0.00 C ATOM 248 CD LYS A 21 9.757 6.042 4.992 1.00 0.00 C ATOM 249 CE LYS A 21 10.116 7.522 5.135 1.00 0.00 C ATOM 250 NZ LYS A 21 8.921 8.312 5.508 1.00 0.00 N ATOM 0 H LYS A 21 7.593 4.665 1.016 1.00 0.00 H new ATOM 0 HA LYS A 21 8.665 3.391 3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.540 6.019 2.582 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.425 5.586 4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.047 4.834 3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.727 6.523 2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.894 5.811 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.583 5.428 5.350 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.890 7.643 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.527 7.895 4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.183 9.314 5.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.194 8.211 4.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.546 7.967 6.414 1.00 0.00 H new ATOM 260 N GLU A 22 5.451 3.209 3.006 1.00 0.00 N ATOM 261 CA GLU A 22 4.257 2.604 3.569 1.00 0.00 C ATOM 262 C GLU A 22 4.279 1.089 3.355 1.00 0.00 C ATOM 263 O GLU A 22 4.114 0.322 4.303 1.00 0.00 O ATOM 264 CB GLU A 22 2.993 3.223 2.970 1.00 0.00 C ATOM 265 CG GLU A 22 2.882 4.705 3.336 1.00 0.00 C ATOM 266 CD GLU A 22 3.446 5.588 2.221 1.00 0.00 C ATOM 267 OE1 GLU A 22 2.706 5.800 1.236 1.00 0.00 O ATOM 268 OE2 GLU A 22 4.603 6.032 2.380 1.00 0.00 O ATOM 0 H GLU A 22 5.332 3.597 2.070 1.00 0.00 H new ATOM 0 HA GLU A 22 4.245 2.801 4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.008 3.113 1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.115 2.688 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.838 4.962 3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.421 4.896 4.264 1.00 0.00 H new ATOM 273 N MET A 23 4.486 0.703 2.105 1.00 0.00 N ATOM 274 CA MET A 23 4.533 -0.707 1.755 1.00 0.00 C ATOM 275 C MET A 23 5.390 -1.491 2.750 1.00 0.00 C ATOM 276 O MET A 23 5.127 -2.665 3.012 1.00 0.00 O ATOM 277 CB MET A 23 5.111 -0.865 0.347 1.00 0.00 C ATOM 278 CG MET A 23 4.119 -0.379 -0.711 1.00 0.00 C ATOM 279 SD MET A 23 2.617 -1.340 -0.627 1.00 0.00 S ATOM 280 CE MET A 23 2.974 -2.581 -1.860 1.00 0.00 C ATOM 0 H MET A 23 4.623 1.342 1.322 1.00 0.00 H new ATOM 0 HA MET A 23 3.518 -1.104 1.787 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.040 -0.301 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.357 -1.911 0.166 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.895 0.676 -0.554 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.561 -0.466 -1.703 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.040 -2.989 -2.246 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.538 -2.131 -2.677 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.562 -3.382 -1.411 1.00 0.00 H new ATOM 288 N GLU A 24 6.398 -0.812 3.277 1.00 0.00 N ATOM 289 CA GLU A 24 7.296 -1.431 4.239 1.00 0.00 C ATOM 290 C GLU A 24 6.617 -1.537 5.606 1.00 0.00 C ATOM 291 O GLU A 24 6.636 -2.596 6.231 1.00 0.00 O ATOM 292 CB GLU A 24 8.612 -0.656 4.337 1.00 0.00 C ATOM 293 CG GLU A 24 9.737 -1.391 3.607 1.00 0.00 C ATOM 294 CD GLU A 24 10.732 -1.996 4.600 1.00 0.00 C ATOM 295 OE1 GLU A 24 11.498 -1.203 5.190 1.00 0.00 O ATOM 296 OE2 GLU A 24 10.703 -3.236 4.748 1.00 0.00 O ATOM 0 H GLU A 24 6.613 0.160 3.057 1.00 0.00 H new ATOM 0 HA GLU A 24 7.531 -2.438 3.894 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.485 0.339 3.909 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.881 -0.520 5.385 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.316 -2.179 2.983 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.256 -0.701 2.942 1.00 0.00 H new ATOM 301 N CYS A 25 6.036 -0.425 6.030 1.00 0.00 N ATOM 302 CA CYS A 25 5.353 -0.379 7.312 1.00 0.00 C ATOM 303 C CYS A 25 4.275 -1.466 7.321 1.00 0.00 C ATOM 304 O CYS A 25 4.089 -2.152 8.325 1.00 0.00 O ATOM 305 CB CYS A 25 4.769 1.006 7.594 1.00 0.00 C ATOM 306 SG CYS A 25 5.201 1.534 9.292 1.00 0.00 S ATOM 0 H CYS A 25 6.024 0.452 5.509 1.00 0.00 H new ATOM 0 HA CYS A 25 6.067 -0.569 8.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.154 1.726 6.872 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.686 0.984 7.476 1.00 0.00 H new ATOM 0 HG CYS A 25 4.702 2.713 9.520 1.00 0.00 H new ATOM 311 N LEU A 26 3.594 -1.587 6.191 1.00 0.00 N ATOM 312 CA LEU A 26 2.539 -2.578 6.057 1.00 0.00 C ATOM 313 C LEU A 26 3.118 -3.971 6.313 1.00 0.00 C ATOM 314 O LEU A 26 2.690 -4.666 7.232 1.00 0.00 O ATOM 315 CB LEU A 26 1.845 -2.440 4.700 1.00 0.00 C ATOM 316 CG LEU A 26 0.904 -1.243 4.547 1.00 0.00 C ATOM 317 CD1 LEU A 26 0.863 -0.759 3.097 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.493 -1.573 5.080 1.00 0.00 C ATOM 0 H LEU A 26 3.752 -1.016 5.361 1.00 0.00 H new ATOM 0 HA LEU A 26 1.763 -2.413 6.805 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.611 -2.376 3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.276 -3.350 4.511 1.00 0.00 H new ATOM 0 HG LEU A 26 1.294 -0.423 5.149 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.187 0.092 3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.863 -0.459 2.785 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.509 -1.565 2.454 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.143 -0.706 4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.905 -2.415 4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.427 -1.833 6.136 1.00 0.00 H new ATOM 329 N GLN A 27 4.083 -4.337 5.481 1.00 0.00 N ATOM 330 CA GLN A 27 4.725 -5.634 5.606 1.00 0.00 C ATOM 331 C GLN A 27 4.946 -5.978 7.080 1.00 0.00 C ATOM 332 O GLN A 27 4.593 -7.068 7.527 1.00 0.00 O ATOM 333 CB GLN A 27 6.043 -5.671 4.831 1.00 0.00 C ATOM 334 CG GLN A 27 6.044 -6.804 3.802 1.00 0.00 C ATOM 335 CD GLN A 27 6.855 -8.000 4.306 1.00 0.00 C ATOM 336 OE1 GLN A 27 6.971 -8.248 5.494 1.00 0.00 O ATOM 337 NE2 GLN A 27 7.409 -8.724 3.337 1.00 0.00 N ATOM 0 H GLN A 27 4.435 -3.758 4.719 1.00 0.00 H new ATOM 0 HA GLN A 27 4.066 -6.386 5.173 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.199 -4.717 4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.873 -5.805 5.525 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.020 -7.115 3.597 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.463 -6.446 2.862 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.272 -8.460 2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.971 -9.543 3.570 1.00 0.00 H new ATOM 344 N ALA A 28 5.530 -5.027 7.795 1.00 0.00 N ATOM 345 CA ALA A 28 5.802 -5.215 9.210 1.00 0.00 C ATOM 346 C ALA A 28 4.556 -5.779 9.895 1.00 0.00 C ATOM 347 O ALA A 28 4.628 -6.799 10.581 1.00 0.00 O ATOM 348 CB ALA A 28 6.254 -3.888 9.823 1.00 0.00 C ATOM 0 H ALA A 28 5.822 -4.124 7.421 1.00 0.00 H new ATOM 0 HA ALA A 28 6.610 -5.933 9.353 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.458 -4.028 10.884 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.159 -3.545 9.322 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.467 -3.144 9.700 1.00 0.00 H new ATOM 354 N MET A 29 3.442 -5.093 9.684 1.00 0.00 N ATOM 355 CA MET A 29 2.182 -5.514 10.272 1.00 0.00 C ATOM 356 C MET A 29 1.834 -6.945 9.858 1.00 0.00 C ATOM 357 O MET A 29 1.199 -7.677 10.615 1.00 0.00 O ATOM 358 CB MET A 29 1.067 -4.566 9.823 1.00 0.00 C ATOM 359 CG MET A 29 0.808 -3.487 10.876 1.00 0.00 C ATOM 360 SD MET A 29 -0.654 -2.557 10.449 1.00 0.00 S ATOM 361 CE MET A 29 -0.025 -1.602 9.078 1.00 0.00 C ATOM 0 H MET A 29 3.386 -4.249 9.114 1.00 0.00 H new ATOM 0 HA MET A 29 2.281 -5.484 11.357 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.341 -4.098 8.878 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.153 -5.132 9.645 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.683 -3.946 11.857 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.667 -2.819 10.944 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.044 -0.543 9.333 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.000 -1.905 8.863 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.646 -1.775 8.199 1.00 0.00 H new ATOM 369 N GLY A 30 2.265 -7.300 8.657 1.00 0.00 N ATOM 370 CA GLY A 30 2.007 -8.631 8.133 1.00 0.00 C ATOM 371 C GLY A 30 1.370 -8.559 6.743 1.00 0.00 C ATOM 372 O GLY A 30 1.257 -9.572 6.056 1.00 0.00 O ATOM 0 H GLY A 30 2.791 -6.690 8.032 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.940 -9.192 8.081 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.347 -9.171 8.812 1.00 0.00 H new ATOM 376 N PHE A 31 0.972 -7.351 6.372 1.00 0.00 N ATOM 377 CA PHE A 31 0.350 -7.134 5.077 1.00 0.00 C ATOM 378 C PHE A 31 1.370 -7.285 3.947 1.00 0.00 C ATOM 379 O PHE A 31 1.809 -6.294 3.365 1.00 0.00 O ATOM 380 CB PHE A 31 -0.188 -5.702 5.074 1.00 0.00 C ATOM 381 CG PHE A 31 -1.400 -5.490 5.982 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.577 -6.113 5.702 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.302 -4.680 7.070 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.703 -5.916 6.546 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.428 -4.484 7.914 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.604 -5.107 7.634 1.00 0.00 C ATOM 0 H PHE A 31 1.068 -6.513 6.945 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.441 -7.866 4.917 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.608 -5.025 5.384 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.459 -5.429 4.054 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.655 -6.757 4.839 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.368 -4.186 7.293 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.638 -6.409 6.323 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.350 -3.840 8.778 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.460 -4.959 8.276 1.00 0.00 H new ATOM 395 N VAL A 32 1.716 -8.534 3.669 1.00 0.00 N ATOM 396 CA VAL A 32 2.676 -8.828 2.617 1.00 0.00 C ATOM 397 C VAL A 32 2.052 -8.505 1.259 1.00 0.00 C ATOM 398 O VAL A 32 2.759 -8.156 0.315 1.00 0.00 O ATOM 399 CB VAL A 32 3.147 -10.280 2.731 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.723 -10.562 4.119 1.00 0.00 C ATOM 401 CG2 VAL A 32 2.012 -11.250 2.399 1.00 0.00 C ATOM 0 H VAL A 32 1.349 -9.353 4.153 1.00 0.00 H new ATOM 0 HA VAL A 32 3.563 -8.204 2.722 1.00 0.00 H new ATOM 0 HB VAL A 32 3.943 -10.434 2.002 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.050 -11.600 4.173 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.573 -9.904 4.301 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.957 -10.383 4.874 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.372 -12.275 2.487 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.186 -11.095 3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.668 -11.073 1.380 1.00 0.00 H new ATOM 411 N ASN A 33 0.735 -8.634 1.202 1.00 0.00 N ATOM 412 CA ASN A 33 0.008 -8.360 -0.026 1.00 0.00 C ATOM 413 C ASN A 33 0.486 -7.031 -0.612 1.00 0.00 C ATOM 414 O ASN A 33 0.005 -5.968 -0.221 1.00 0.00 O ATOM 415 CB ASN A 33 -1.496 -8.248 0.237 1.00 0.00 C ATOM 416 CG ASN A 33 -2.294 -9.037 -0.802 1.00 0.00 C ATOM 417 OD1 ASN A 33 -1.756 -9.791 -1.596 1.00 0.00 O ATOM 418 ND2 ASN A 33 -3.606 -8.823 -0.752 1.00 0.00 N ATOM 0 H ASN A 33 0.152 -8.925 1.987 1.00 0.00 H new ATOM 0 HA ASN A 33 0.193 -9.182 -0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.723 -8.621 1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.796 -7.200 0.213 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.226 -9.304 -1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.992 -8.178 -0.062 1.00 0.00 H new ATOM 424 N TYR A 34 1.428 -7.133 -1.538 1.00 0.00 N ATOM 425 CA TYR A 34 1.977 -5.951 -2.181 1.00 0.00 C ATOM 426 C TYR A 34 1.004 -5.392 -3.221 1.00 0.00 C ATOM 427 O TYR A 34 0.487 -4.287 -3.062 1.00 0.00 O ATOM 428 CB TYR A 34 3.253 -6.411 -2.888 1.00 0.00 C ATOM 429 CG TYR A 34 4.005 -5.288 -3.605 1.00 0.00 C ATOM 430 CD1 TYR A 34 4.841 -4.453 -2.892 1.00 0.00 C ATOM 431 CD2 TYR A 34 3.849 -5.111 -4.965 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.549 -3.396 -3.566 1.00 0.00 C ATOM 433 CE2 TYR A 34 4.557 -4.054 -5.640 1.00 0.00 C ATOM 434 CZ TYR A 34 5.373 -3.248 -4.907 1.00 0.00 C ATOM 435 OH TYR A 34 6.041 -2.250 -5.545 1.00 0.00 O ATOM 0 H TYR A 34 1.825 -8.016 -1.859 1.00 0.00 H new ATOM 0 HA TYR A 34 2.165 -5.166 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.917 -6.869 -2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.996 -7.183 -3.613 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.964 -4.592 -1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.196 -5.765 -5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 34 6.205 -2.735 -3.019 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.443 -3.904 -6.703 1.00 0.00 H new ATOM 0 HH TYR A 34 5.819 -2.266 -6.499 1.00 0.00 H new ATOM 444 N ASN A 35 0.783 -6.180 -4.263 1.00 0.00 N ATOM 445 CA ASN A 35 -0.117 -5.777 -5.329 1.00 0.00 C ATOM 446 C ASN A 35 -1.350 -5.103 -4.722 1.00 0.00 C ATOM 447 O ASN A 35 -1.820 -4.087 -5.230 1.00 0.00 O ATOM 448 CB ASN A 35 -0.590 -6.986 -6.138 1.00 0.00 C ATOM 449 CG ASN A 35 -0.276 -6.808 -7.625 1.00 0.00 C ATOM 450 OD1 ASN A 35 0.308 -5.824 -8.049 1.00 0.00 O ATOM 451 ND2 ASN A 35 -0.696 -7.811 -8.390 1.00 0.00 N ATOM 0 H ASN A 35 1.212 -7.096 -4.391 1.00 0.00 H new ATOM 0 HA ASN A 35 0.422 -5.093 -5.985 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.106 -7.889 -5.766 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.663 -7.121 -6.003 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.535 -7.786 -9.397 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.179 -8.605 -7.970 1.00 0.00 H new ATOM 457 N ALA A 36 -1.838 -5.698 -3.644 1.00 0.00 N ATOM 458 CA ALA A 36 -3.007 -5.169 -2.962 1.00 0.00 C ATOM 459 C ALA A 36 -2.647 -3.837 -2.301 1.00 0.00 C ATOM 460 O ALA A 36 -3.162 -2.789 -2.688 1.00 0.00 O ATOM 461 CB ALA A 36 -3.521 -6.199 -1.954 1.00 0.00 C ATOM 0 H ALA A 36 -1.445 -6.541 -3.226 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.812 -4.979 -3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.398 -5.802 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.791 -7.117 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.741 -6.414 -1.223 1.00 0.00 H new ATOM 467 N ASN A 37 -1.767 -3.921 -1.315 1.00 0.00 N ATOM 468 CA ASN A 37 -1.332 -2.735 -0.596 1.00 0.00 C ATOM 469 C ASN A 37 -1.075 -1.605 -1.595 1.00 0.00 C ATOM 470 O ASN A 37 -1.585 -0.498 -1.431 1.00 0.00 O ATOM 471 CB ASN A 37 -0.031 -2.998 0.165 1.00 0.00 C ATOM 472 CG ASN A 37 -0.273 -3.923 1.360 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.359 -3.998 1.910 1.00 0.00 O ATOM 474 ND2 ASN A 37 0.798 -4.620 1.731 1.00 0.00 N ATOM 0 H ASN A 37 -1.343 -4.792 -0.996 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.115 -2.464 0.112 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.702 -3.447 -0.505 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.390 -2.054 0.511 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.739 -5.264 2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.678 -4.510 1.227 1.00 0.00 H new ATOM 480 N LEU A 38 -0.282 -1.922 -2.608 1.00 0.00 N ATOM 481 CA LEU A 38 0.049 -0.948 -3.633 1.00 0.00 C ATOM 482 C LEU A 38 -1.227 -0.232 -4.082 1.00 0.00 C ATOM 483 O LEU A 38 -1.398 0.959 -3.827 1.00 0.00 O ATOM 484 CB LEU A 38 0.815 -1.613 -4.779 1.00 0.00 C ATOM 485 CG LEU A 38 1.994 -0.820 -5.346 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.577 -1.511 -6.580 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.592 0.628 -5.637 1.00 0.00 C ATOM 0 H LEU A 38 0.141 -2.841 -2.740 1.00 0.00 H new ATOM 0 HA LEU A 38 0.719 -0.187 -3.232 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.185 -2.577 -4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.114 -1.814 -5.590 1.00 0.00 H new ATOM 0 HG LEU A 38 2.780 -0.791 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.413 -0.927 -6.963 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.925 -2.508 -6.309 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.809 -1.592 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.448 1.170 -6.039 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.780 0.641 -6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.261 1.106 -4.715 1.00 0.00 H new ATOM 498 N GLN A 39 -2.091 -0.990 -4.743 1.00 0.00 N ATOM 499 CA GLN A 39 -3.346 -0.443 -5.229 1.00 0.00 C ATOM 500 C GLN A 39 -4.056 0.329 -4.116 1.00 0.00 C ATOM 501 O GLN A 39 -4.393 1.500 -4.285 1.00 0.00 O ATOM 502 CB GLN A 39 -4.244 -1.547 -5.790 1.00 0.00 C ATOM 503 CG GLN A 39 -3.624 -2.177 -7.040 1.00 0.00 C ATOM 504 CD GLN A 39 -4.709 -2.648 -8.011 1.00 0.00 C ATOM 505 OE1 GLN A 39 -5.138 -1.929 -8.899 1.00 0.00 O ATOM 506 NE2 GLN A 39 -5.126 -3.892 -7.795 1.00 0.00 N ATOM 0 H GLN A 39 -1.946 -1.978 -4.953 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.127 0.250 -6.041 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.400 -2.314 -5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.223 -1.135 -6.034 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.978 -1.452 -7.535 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.996 -3.021 -6.753 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.725 -4.439 -7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.847 -4.299 -8.391 1.00 0.00 H new ATOM 513 N ALA A 40 -4.262 -0.358 -3.002 1.00 0.00 N ATOM 514 CA ALA A 40 -4.926 0.248 -1.861 1.00 0.00 C ATOM 515 C ALA A 40 -4.330 1.634 -1.606 1.00 0.00 C ATOM 516 O ALA A 40 -5.052 2.628 -1.576 1.00 0.00 O ATOM 517 CB ALA A 40 -4.797 -0.673 -0.646 1.00 0.00 C ATOM 0 H ALA A 40 -3.981 -1.329 -2.865 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.990 0.377 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.295 -0.218 0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.261 -1.634 -0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.743 -0.824 -0.414 1.00 0.00 H new ATOM 523 N LEU A 41 -3.017 1.655 -1.429 1.00 0.00 N ATOM 524 CA LEU A 41 -2.315 2.903 -1.178 1.00 0.00 C ATOM 525 C LEU A 41 -2.788 3.959 -2.179 1.00 0.00 C ATOM 526 O LEU A 41 -3.221 5.041 -1.787 1.00 0.00 O ATOM 527 CB LEU A 41 -0.801 2.678 -1.190 1.00 0.00 C ATOM 528 CG LEU A 41 -0.206 2.059 0.076 1.00 0.00 C ATOM 529 CD1 LEU A 41 1.165 1.442 -0.209 1.00 0.00 C ATOM 530 CD2 LEU A 41 -0.149 3.082 1.212 1.00 0.00 C ATOM 0 H LEU A 41 -2.421 0.828 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.550 3.279 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.556 2.035 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.312 3.636 -1.366 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.862 1.252 0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.567 1.009 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.063 0.663 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.843 2.214 -0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.278 2.616 2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.472 3.926 0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.156 3.434 1.436 1.00 0.00 H new ATOM 541 N ILE A 42 -2.688 3.607 -3.454 1.00 0.00 N ATOM 542 CA ILE A 42 -3.100 4.512 -4.514 1.00 0.00 C ATOM 543 C ILE A 42 -4.571 4.884 -4.317 1.00 0.00 C ATOM 544 O ILE A 42 -4.952 6.038 -4.501 1.00 0.00 O ATOM 545 CB ILE A 42 -2.797 3.903 -5.884 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.307 3.584 -6.026 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.298 4.811 -7.010 1.00 0.00 C ATOM 548 CD1 ILE A 42 -1.097 2.277 -6.790 1.00 0.00 C ATOM 0 H ILE A 42 -2.328 2.709 -3.776 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.528 5.439 -4.469 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.337 2.960 -5.965 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.805 4.399 -6.548 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.852 3.509 -5.038 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -3.070 4.355 -7.974 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.376 4.944 -6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.805 5.781 -6.942 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.030 2.074 -6.877 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.579 1.460 -6.253 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.532 2.364 -7.786 1.00 0.00 H new ATOM 559 N ALA A 43 -5.356 3.884 -3.946 1.00 0.00 N ATOM 560 CA ALA A 43 -6.778 4.092 -3.723 1.00 0.00 C ATOM 561 C ALA A 43 -6.971 4.986 -2.496 1.00 0.00 C ATOM 562 O ALA A 43 -8.002 5.642 -2.357 1.00 0.00 O ATOM 563 CB ALA A 43 -7.475 2.739 -3.575 1.00 0.00 C ATOM 0 H ALA A 43 -5.036 2.928 -3.794 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.231 4.599 -4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.541 2.895 -3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.332 2.155 -4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.050 2.201 -2.727 1.00 0.00 H new ATOM 569 N THR A 44 -5.963 4.982 -1.635 1.00 0.00 N ATOM 570 CA THR A 44 -6.010 5.783 -0.425 1.00 0.00 C ATOM 571 C THR A 44 -4.983 6.916 -0.495 1.00 0.00 C ATOM 572 O THR A 44 -4.619 7.493 0.528 1.00 0.00 O ATOM 573 CB THR A 44 -5.802 4.849 0.769 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.494 4.320 0.573 1.00 0.00 O ATOM 575 CG2 THR A 44 -6.713 3.621 0.716 1.00 0.00 C ATOM 0 H THR A 44 -5.109 4.436 -1.752 1.00 0.00 H new ATOM 0 HA THR A 44 -6.978 6.270 -0.311 1.00 0.00 H new ATOM 0 HB THR A 44 -5.983 5.396 1.694 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.528 3.603 -0.094 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.526 2.991 1.586 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.755 3.941 0.717 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.508 3.055 -0.193 1.00 0.00 H new ATOM 583 N ASP A 45 -4.545 7.200 -1.714 1.00 0.00 N ATOM 584 CA ASP A 45 -3.568 8.254 -1.931 1.00 0.00 C ATOM 585 C ASP A 45 -2.506 8.192 -0.832 1.00 0.00 C ATOM 586 O ASP A 45 -2.430 9.083 0.014 1.00 0.00 O ATOM 587 CB ASP A 45 -4.226 9.634 -1.877 1.00 0.00 C ATOM 588 CG ASP A 45 -3.442 10.751 -2.570 1.00 0.00 C ATOM 589 OD1 ASP A 45 -2.270 10.948 -2.181 1.00 0.00 O ATOM 590 OD2 ASP A 45 -4.032 11.381 -3.474 1.00 0.00 O ATOM 0 H ASP A 45 -4.849 6.719 -2.560 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.123 8.105 -2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.214 9.567 -2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.375 9.909 -0.833 1.00 0.00 H new ATOM 594 N GLY A 46 -1.712 7.132 -0.879 1.00 0.00 N ATOM 595 CA GLY A 46 -0.657 6.943 0.103 1.00 0.00 C ATOM 596 C GLY A 46 -1.182 7.168 1.522 1.00 0.00 C ATOM 597 O GLY A 46 -0.992 8.239 2.096 1.00 0.00 O ATOM 0 H GLY A 46 -1.778 6.395 -1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.252 5.935 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.161 7.634 -0.100 1.00 0.00 H new ATOM 601 N ASP A 47 -1.832 6.140 2.047 1.00 0.00 N ATOM 602 CA ASP A 47 -2.387 6.211 3.389 1.00 0.00 C ATOM 603 C ASP A 47 -2.531 4.797 3.952 1.00 0.00 C ATOM 604 O ASP A 47 -3.423 4.052 3.547 1.00 0.00 O ATOM 605 CB ASP A 47 -3.772 6.860 3.379 1.00 0.00 C ATOM 606 CG ASP A 47 -4.357 7.156 4.760 1.00 0.00 C ATOM 607 OD1 ASP A 47 -3.898 6.504 5.723 1.00 0.00 O ATOM 608 OD2 ASP A 47 -5.252 8.027 4.824 1.00 0.00 O ATOM 0 H ASP A 47 -1.987 5.253 1.568 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.713 6.810 4.001 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.716 7.793 2.817 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.459 6.206 2.842 1.00 0.00 H new ATOM 612 N THR A 48 -1.642 4.468 4.878 1.00 0.00 N ATOM 613 CA THR A 48 -1.659 3.156 5.501 1.00 0.00 C ATOM 614 C THR A 48 -2.980 2.934 6.239 1.00 0.00 C ATOM 615 O THR A 48 -3.645 1.919 6.037 1.00 0.00 O ATOM 616 CB THR A 48 -0.431 3.047 6.407 1.00 0.00 C ATOM 617 OG1 THR A 48 -0.394 4.294 7.095 1.00 0.00 O ATOM 618 CG2 THR A 48 0.879 3.018 5.617 1.00 0.00 C ATOM 0 H THR A 48 -0.905 5.089 5.212 1.00 0.00 H new ATOM 0 HA THR A 48 -1.602 2.363 4.755 1.00 0.00 H new ATOM 0 HB THR A 48 -0.508 2.146 7.015 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.372 4.308 7.706 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.719 2.940 6.308 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.880 2.159 4.946 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.973 3.934 5.034 1.00 0.00 H new ATOM 626 N ASN A 49 -3.321 3.899 7.079 1.00 0.00 N ATOM 627 CA ASN A 49 -4.552 3.822 7.848 1.00 0.00 C ATOM 628 C ASN A 49 -5.685 3.333 6.943 1.00 0.00 C ATOM 629 O ASN A 49 -6.256 2.269 7.178 1.00 0.00 O ATOM 630 CB ASN A 49 -4.945 5.195 8.398 1.00 0.00 C ATOM 631 CG ASN A 49 -5.095 5.154 9.920 1.00 0.00 C ATOM 632 OD1 ASN A 49 -4.571 4.285 10.598 1.00 0.00 O ATOM 633 ND2 ASN A 49 -5.838 6.138 10.417 1.00 0.00 N ATOM 0 H ASN A 49 -2.767 4.739 7.245 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.388 3.134 8.678 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.189 5.931 8.123 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.883 5.517 7.945 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.999 6.198 11.422 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -6.247 6.833 9.793 1.00 0.00 H new ATOM 639 N ALA A 50 -5.976 4.133 5.928 1.00 0.00 N ATOM 640 CA ALA A 50 -7.029 3.794 4.986 1.00 0.00 C ATOM 641 C ALA A 50 -6.753 2.411 4.395 1.00 0.00 C ATOM 642 O ALA A 50 -7.631 1.549 4.387 1.00 0.00 O ATOM 643 CB ALA A 50 -7.122 4.881 3.913 1.00 0.00 C ATOM 0 H ALA A 50 -5.501 5.015 5.737 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.995 3.749 5.489 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.912 4.628 3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.349 5.838 4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.171 4.953 3.385 1.00 0.00 H new ATOM 649 N ALA A 51 -5.530 2.242 3.913 1.00 0.00 N ATOM 650 CA ALA A 51 -5.129 0.978 3.320 1.00 0.00 C ATOM 651 C ALA A 51 -5.537 -0.169 4.248 1.00 0.00 C ATOM 652 O ALA A 51 -6.191 -1.117 3.817 1.00 0.00 O ATOM 653 CB ALA A 51 -3.623 0.998 3.047 1.00 0.00 C ATOM 0 H ALA A 51 -4.805 2.959 3.921 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.633 0.825 2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.321 0.050 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.388 1.812 2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.085 1.147 3.983 1.00 0.00 H new ATOM 659 N ILE A 52 -5.134 -0.043 5.503 1.00 0.00 N ATOM 660 CA ILE A 52 -5.451 -1.057 6.495 1.00 0.00 C ATOM 661 C ILE A 52 -6.967 -1.255 6.550 1.00 0.00 C ATOM 662 O ILE A 52 -7.467 -2.335 6.237 1.00 0.00 O ATOM 663 CB ILE A 52 -4.829 -0.697 7.846 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.300 -0.715 7.768 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.357 -1.611 8.953 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.707 0.571 8.345 1.00 0.00 C ATOM 0 H ILE A 52 -4.591 0.745 5.856 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.014 -2.015 6.213 1.00 0.00 H new ATOM 0 HB ILE A 52 -5.127 0.321 8.099 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.914 -1.575 8.315 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.986 -0.831 6.731 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.899 -1.334 9.903 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.439 -1.505 9.027 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -5.109 -2.646 8.719 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.620 0.533 8.278 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -3.076 1.427 7.780 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.002 0.671 9.389 1.00 0.00 H new ATOM 677 N TYR A 53 -7.656 -0.197 6.949 1.00 0.00 N ATOM 678 CA TYR A 53 -9.105 -0.241 7.049 1.00 0.00 C ATOM 679 C TYR A 53 -9.715 -0.966 5.848 1.00 0.00 C ATOM 680 O TYR A 53 -10.566 -1.839 6.012 1.00 0.00 O ATOM 681 CB TYR A 53 -9.573 1.216 7.042 1.00 0.00 C ATOM 682 CG TYR A 53 -11.085 1.383 6.875 1.00 0.00 C ATOM 683 CD1 TYR A 53 -11.950 0.715 7.717 1.00 0.00 C ATOM 684 CD2 TYR A 53 -11.582 2.202 5.882 1.00 0.00 C ATOM 685 CE1 TYR A 53 -13.373 0.872 7.560 1.00 0.00 C ATOM 686 CE2 TYR A 53 -13.005 2.359 5.724 1.00 0.00 C ATOM 687 CZ TYR A 53 -13.830 1.686 6.571 1.00 0.00 C ATOM 688 OH TYR A 53 -15.174 1.835 6.423 1.00 0.00 O ATOM 0 H TYR A 53 -7.238 0.697 7.207 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.412 -0.774 7.949 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -9.266 1.690 7.974 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -9.068 1.745 6.234 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.560 0.074 8.494 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -10.904 2.725 5.224 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -14.061 0.355 8.213 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -13.408 2.996 4.951 1.00 0.00 H new ATOM 0 HH TYR A 53 -15.355 2.446 5.678 1.00 0.00 H new ATOM 697 N LYS A 54 -9.257 -0.578 4.667 1.00 0.00 N ATOM 698 CA LYS A 54 -9.746 -1.180 3.438 1.00 0.00 C ATOM 699 C LYS A 54 -9.395 -2.669 3.430 1.00 0.00 C ATOM 700 O LYS A 54 -10.283 -3.519 3.397 1.00 0.00 O ATOM 701 CB LYS A 54 -9.221 -0.417 2.221 1.00 0.00 C ATOM 702 CG LYS A 54 -10.179 0.707 1.823 1.00 0.00 C ATOM 703 CD LYS A 54 -9.413 1.906 1.258 1.00 0.00 C ATOM 704 CE LYS A 54 -10.366 2.904 0.598 1.00 0.00 C ATOM 705 NZ LYS A 54 -11.299 3.469 1.599 1.00 0.00 N ATOM 0 H LYS A 54 -8.552 0.147 4.535 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.832 -1.108 3.385 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.239 -0.000 2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.093 -1.104 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.887 0.340 1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.760 1.018 2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.861 2.399 2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.679 1.562 0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.795 3.706 0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.929 2.410 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.847 4.240 1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.948 2.725 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.759 3.839 2.407 1.00 0.00 H new ATOM 715 N LEU A 55 -8.098 -2.938 3.460 1.00 0.00 N ATOM 716 CA LEU A 55 -7.619 -4.310 3.456 1.00 0.00 C ATOM 717 C LEU A 55 -8.451 -5.140 4.435 1.00 0.00 C ATOM 718 O LEU A 55 -9.127 -6.086 4.034 1.00 0.00 O ATOM 719 CB LEU A 55 -6.116 -4.352 3.738 1.00 0.00 C ATOM 720 CG LEU A 55 -5.215 -3.715 2.679 1.00 0.00 C ATOM 721 CD1 LEU A 55 -3.816 -3.447 3.235 1.00 0.00 C ATOM 722 CD2 LEU A 55 -5.173 -4.569 1.410 1.00 0.00 C ATOM 0 H LEU A 55 -7.364 -2.230 3.487 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.749 -4.756 2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.931 -3.854 4.690 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.819 -5.394 3.860 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.641 -2.750 2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.197 -2.994 2.460 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.886 -2.769 4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.366 -4.386 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.526 -4.094 0.673 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -4.784 -5.559 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.179 -4.664 1.002 1.00 0.00 H new ATOM 733 N LYS A 56 -8.376 -4.755 5.701 1.00 0.00 N ATOM 734 CA LYS A 56 -9.115 -5.452 6.740 1.00 0.00 C ATOM 735 C LYS A 56 -10.510 -5.801 6.220 1.00 0.00 C ATOM 736 O LYS A 56 -10.862 -6.975 6.115 1.00 0.00 O ATOM 737 CB LYS A 56 -9.127 -4.630 8.031 1.00 0.00 C ATOM 738 CG LYS A 56 -7.778 -4.713 8.747 1.00 0.00 C ATOM 739 CD LYS A 56 -7.918 -5.403 10.105 1.00 0.00 C ATOM 740 CE LYS A 56 -7.950 -4.377 11.240 1.00 0.00 C ATOM 741 NZ LYS A 56 -9.344 -3.984 11.544 1.00 0.00 N ATOM 0 H LYS A 56 -7.815 -3.969 6.030 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.624 -6.392 6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.357 -3.590 7.802 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.915 -4.993 8.690 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -7.067 -5.261 8.128 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -7.373 -3.710 8.885 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.831 -5.998 10.122 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -7.086 -6.091 10.255 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.482 -4.796 12.130 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -7.371 -3.497 10.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.348 -3.287 12.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.779 -3.565 10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.886 -4.823 11.832 1.00 0.00 H new ATOM 751 N SER A 57 -11.269 -4.760 5.910 1.00 0.00 N ATOM 752 CA SER A 57 -12.620 -4.943 5.404 1.00 0.00 C ATOM 753 C SER A 57 -12.652 -6.103 4.407 1.00 0.00 C ATOM 754 O SER A 57 -13.395 -7.066 4.593 1.00 0.00 O ATOM 755 CB SER A 57 -13.139 -3.663 4.745 1.00 0.00 C ATOM 756 OG SER A 57 -14.501 -3.407 5.078 1.00 0.00 O ATOM 0 H SER A 57 -10.975 -3.787 5.999 1.00 0.00 H new ATOM 0 HA SER A 57 -13.272 -5.177 6.246 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.524 -2.819 5.058 1.00 0.00 H new ATOM 0 HB3 SER A 57 -13.040 -3.746 3.663 1.00 0.00 H new ATOM 0 HG SER A 57 -14.795 -2.581 4.640 1.00 0.00 H new