USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 13 SER OG : rot 180:sc= 0.00593 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0248 X(o=-0.025,f=-0.025) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.16 K(o=-1.2,f=-5.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0316 K(o=-0.032,f=-0.68) USER MOD Single : A 46 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.16) USER MOD Single : A 47 SER OG : rot 180:sc= -0.332 USER MOD Single : A 48 CYS SG : rot -7:sc= 0.92 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.154 K(o=-0.15,f=-2.7!) USER MOD Single : A 57 GLN : amide:sc= -0.502 X(o=-0.5,f=-0.013) USER MOD Single : A 59 TYR OH : rot 102:sc= 0.588 USER MOD Single : A 60 MET CE :methyl -115:sc= -14.6! (180deg=-20.6!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.722 -4.053 -1.767 1.00 0.00 N ATOM 151 CA PHE A 11 10.421 -4.115 -2.491 1.00 0.00 C ATOM 152 C PHE A 11 9.797 -5.502 -2.336 1.00 0.00 C ATOM 153 O PHE A 11 10.473 -6.510 -2.373 1.00 0.00 O ATOM 154 CB PHE A 11 10.747 -3.837 -3.961 1.00 0.00 C ATOM 155 CG PHE A 11 10.129 -2.523 -4.371 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.803 -2.235 -4.026 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.880 -1.593 -5.097 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.230 -1.017 -4.402 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.306 -0.374 -5.476 1.00 0.00 C ATOM 160 CZ PHE A 11 8.980 -0.086 -5.129 1.00 0.00 C ATOM 0 HA PHE A 11 9.706 -3.393 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.827 -3.805 -4.106 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.365 -4.643 -4.588 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.222 -2.955 -3.469 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.902 -1.815 -5.365 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.208 -0.794 -4.131 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.886 0.345 -6.036 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.537 0.854 -5.422 1.00 0.00 H new ATOM 170 N VAL A 12 8.507 -5.553 -2.163 1.00 0.00 N ATOM 171 CA VAL A 12 7.819 -6.867 -2.005 1.00 0.00 C ATOM 172 C VAL A 12 8.219 -7.825 -3.128 1.00 0.00 C ATOM 173 O VAL A 12 8.281 -7.450 -4.284 1.00 0.00 O ATOM 174 CB VAL A 12 6.323 -6.549 -2.101 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.882 -5.781 -0.855 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.051 -5.697 -3.349 1.00 0.00 C ATOM 0 H VAL A 12 7.895 -4.738 -2.124 1.00 0.00 H new ATOM 0 HA VAL A 12 8.083 -7.349 -1.064 1.00 0.00 H new ATOM 0 HB VAL A 12 5.763 -7.481 -2.172 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.818 -5.555 -0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.067 -6.388 0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.446 -4.851 -0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.986 -5.474 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.614 -4.766 -3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.360 -6.246 -4.239 1.00 0.00 H new ATOM 186 N SER A 13 8.472 -9.063 -2.808 1.00 0.00 N ATOM 187 CA SER A 13 8.844 -10.040 -3.869 1.00 0.00 C ATOM 188 C SER A 13 7.704 -10.138 -4.883 1.00 0.00 C ATOM 189 O SER A 13 7.904 -10.488 -6.030 1.00 0.00 O ATOM 190 CB SER A 13 9.028 -11.370 -3.144 1.00 0.00 C ATOM 191 OG SER A 13 7.869 -11.647 -2.368 1.00 0.00 O ATOM 0 H SER A 13 8.438 -9.440 -1.861 1.00 0.00 H new ATOM 0 HA SER A 13 9.746 -9.752 -4.409 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.197 -12.170 -3.865 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.908 -11.329 -2.502 1.00 0.00 H new ATOM 0 HG SER A 13 7.984 -12.502 -1.902 1.00 0.00 H new ATOM 197 N LYS A 14 6.506 -9.823 -4.467 1.00 0.00 N ATOM 198 CA LYS A 14 5.346 -9.886 -5.398 1.00 0.00 C ATOM 199 C LYS A 14 4.199 -9.018 -4.877 1.00 0.00 C ATOM 200 O LYS A 14 4.388 -8.156 -4.041 1.00 0.00 O ATOM 201 CB LYS A 14 4.941 -11.364 -5.430 1.00 0.00 C ATOM 202 CG LYS A 14 4.420 -11.792 -4.055 1.00 0.00 C ATOM 203 CD LYS A 14 4.763 -13.263 -3.813 1.00 0.00 C ATOM 204 CE LYS A 14 4.207 -13.702 -2.457 1.00 0.00 C ATOM 205 NZ LYS A 14 4.819 -15.036 -2.204 1.00 0.00 N ATOM 0 H LYS A 14 6.282 -9.524 -3.518 1.00 0.00 H new ATOM 0 HA LYS A 14 5.593 -9.513 -6.392 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.172 -11.523 -6.186 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.796 -11.978 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.865 -11.171 -3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.341 -11.646 -4.002 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.343 -13.880 -4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.844 -13.404 -3.837 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.471 -12.992 -1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.119 -13.764 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.485 -15.403 -1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.545 -15.693 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.855 -14.944 -2.183 1.00 0.00 H new ATOM 219 N ARG A 15 3.008 -9.239 -5.363 1.00 0.00 N ATOM 220 CA ARG A 15 1.850 -8.426 -4.895 1.00 0.00 C ATOM 221 C ARG A 15 1.362 -8.934 -3.534 1.00 0.00 C ATOM 222 O ARG A 15 2.106 -9.532 -2.783 1.00 0.00 O ATOM 223 CB ARG A 15 0.779 -8.617 -5.969 1.00 0.00 C ATOM 224 CG ARG A 15 0.414 -10.097 -6.063 1.00 0.00 C ATOM 225 CD ARG A 15 -0.987 -10.314 -5.493 1.00 0.00 C ATOM 226 NE ARG A 15 -1.765 -10.922 -6.607 1.00 0.00 N ATOM 227 CZ ARG A 15 -3.060 -10.765 -6.662 1.00 0.00 C ATOM 228 NH1 ARG A 15 -3.834 -11.449 -5.864 1.00 0.00 N ATOM 229 NH2 ARG A 15 -3.580 -9.925 -7.514 1.00 0.00 N ATOM 0 H ARG A 15 2.787 -9.947 -6.063 1.00 0.00 H new ATOM 0 HA ARG A 15 2.104 -7.375 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.105 -8.028 -5.726 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.145 -8.259 -6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.451 -10.426 -7.101 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.139 -10.697 -5.513 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.962 -10.971 -4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.431 -9.373 -5.168 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.286 -11.462 -7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.427 -12.106 -5.198 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.846 -11.327 -5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.975 -9.391 -8.137 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.592 -9.803 -7.557 1.00 0.00 H new ATOM 243 N ILE A 16 0.122 -8.691 -3.206 1.00 0.00 N ATOM 244 CA ILE A 16 -0.405 -9.154 -1.882 1.00 0.00 C ATOM 245 C ILE A 16 -1.871 -9.581 -2.040 1.00 0.00 C ATOM 246 O ILE A 16 -2.498 -9.250 -3.022 1.00 0.00 O ATOM 247 CB ILE A 16 -0.311 -7.946 -0.916 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.752 -6.930 -1.384 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.060 -8.449 0.481 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.894 -5.801 -0.354 1.00 0.00 C ATOM 0 H ILE A 16 -0.549 -8.195 -3.792 1.00 0.00 H new ATOM 0 HA ILE A 16 0.163 -10.003 -1.502 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.279 -7.446 -0.901 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.710 -7.431 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.469 -6.516 -2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.128 -7.604 1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.705 -9.141 0.833 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.021 -8.961 0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.647 -5.090 -0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.062 -5.290 -0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.198 -6.220 0.605 1.00 0.00 H new ATOM 262 N PRO A 17 -2.378 -10.293 -1.063 1.00 0.00 N ATOM 263 CA PRO A 17 -3.780 -10.738 -1.096 1.00 0.00 C ATOM 264 C PRO A 17 -4.671 -9.692 -0.413 1.00 0.00 C ATOM 265 O PRO A 17 -4.551 -9.442 0.769 1.00 0.00 O ATOM 266 CB PRO A 17 -3.749 -12.039 -0.307 1.00 0.00 C ATOM 267 CG PRO A 17 -2.553 -11.942 0.593 1.00 0.00 C ATOM 268 CD PRO A 17 -1.713 -10.766 0.149 1.00 0.00 C ATOM 0 HA PRO A 17 -4.180 -10.870 -2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.664 -12.168 0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.669 -12.898 -0.973 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.868 -11.813 1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.970 -12.862 0.549 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.678 -9.990 0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.684 -11.064 -0.051 1.00 0.00 H new ATOM 276 N GLU A 18 -5.550 -9.071 -1.153 1.00 0.00 N ATOM 277 CA GLU A 18 -6.443 -8.025 -0.563 1.00 0.00 C ATOM 278 C GLU A 18 -7.039 -8.487 0.773 1.00 0.00 C ATOM 279 O GLU A 18 -7.229 -7.703 1.680 1.00 0.00 O ATOM 280 CB GLU A 18 -7.551 -7.827 -1.597 1.00 0.00 C ATOM 281 CG GLU A 18 -7.968 -6.355 -1.626 1.00 0.00 C ATOM 282 CD GLU A 18 -8.274 -5.940 -3.068 1.00 0.00 C ATOM 283 OE1 GLU A 18 -7.335 -5.674 -3.798 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.443 -5.895 -3.413 1.00 0.00 O ATOM 0 H GLU A 18 -5.691 -9.243 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.897 -7.105 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.202 -8.136 -2.582 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.408 -8.454 -1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.846 -6.202 -0.998 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.172 -5.732 -1.218 1.00 0.00 H new ATOM 291 N ASN A 19 -7.339 -9.749 0.900 1.00 0.00 N ATOM 292 CA ASN A 19 -7.928 -10.249 2.177 1.00 0.00 C ATOM 293 C ASN A 19 -6.949 -10.046 3.340 1.00 0.00 C ATOM 294 O ASN A 19 -7.317 -10.145 4.494 1.00 0.00 O ATOM 295 CB ASN A 19 -8.175 -11.740 1.942 1.00 0.00 C ATOM 296 CG ASN A 19 -9.196 -11.921 0.818 1.00 0.00 C ATOM 297 OD1 ASN A 19 -8.877 -12.447 -0.229 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.421 -11.504 0.990 1.00 0.00 N ATOM 0 H ASN A 19 -7.203 -10.456 0.178 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.842 -9.717 2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.241 -12.237 1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.540 -12.207 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.109 -11.620 0.246 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.691 -11.062 1.869 1.00 0.00 H new ATOM 305 N ARG A 20 -5.705 -9.776 3.049 1.00 0.00 N ATOM 306 CA ARG A 20 -4.711 -9.583 4.140 1.00 0.00 C ATOM 307 C ARG A 20 -4.298 -8.112 4.246 1.00 0.00 C ATOM 308 O ARG A 20 -4.045 -7.605 5.320 1.00 0.00 O ATOM 309 CB ARG A 20 -3.525 -10.442 3.718 1.00 0.00 C ATOM 310 CG ARG A 20 -3.900 -11.917 3.848 1.00 0.00 C ATOM 311 CD ARG A 20 -2.677 -12.720 4.300 1.00 0.00 C ATOM 312 NE ARG A 20 -3.237 -13.974 4.878 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.556 -15.084 4.809 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.252 -15.050 4.801 1.00 0.00 N ATOM 315 NH2 ARG A 20 -3.181 -16.228 4.752 1.00 0.00 N ATOM 0 H ARG A 20 -5.336 -9.681 2.103 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.106 -9.861 5.117 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.245 -10.215 2.689 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.659 -10.219 4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.711 -12.035 4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.264 -12.296 2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.012 -12.933 3.463 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.094 -12.170 5.039 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.153 -13.964 5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.765 -14.155 4.849 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.720 -15.918 4.747 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.201 -16.253 4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.650 -17.097 4.698 1.00 0.00 H new ATOM 329 N VAL A 21 -4.220 -7.427 3.141 1.00 0.00 N ATOM 330 CA VAL A 21 -3.811 -5.990 3.183 1.00 0.00 C ATOM 331 C VAL A 21 -4.910 -5.139 3.821 1.00 0.00 C ATOM 332 O VAL A 21 -6.078 -5.467 3.756 1.00 0.00 O ATOM 333 CB VAL A 21 -3.614 -5.580 1.724 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.032 -4.167 1.675 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.654 -6.558 1.041 1.00 0.00 C ATOM 0 H VAL A 21 -4.420 -7.795 2.211 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.907 -5.847 3.775 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.572 -5.599 1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.889 -3.868 0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.719 -3.474 2.161 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.073 -4.150 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.515 -6.264 0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.693 -6.542 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.070 -7.564 1.081 1.00 0.00 H new ATOM 345 N VAL A 22 -4.548 -4.043 4.436 1.00 0.00 N ATOM 346 CA VAL A 22 -5.576 -3.178 5.069 1.00 0.00 C ATOM 347 C VAL A 22 -5.481 -1.747 4.543 1.00 0.00 C ATOM 348 O VAL A 22 -6.477 -1.076 4.363 1.00 0.00 O ATOM 349 CB VAL A 22 -5.265 -3.199 6.565 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.628 -4.560 7.143 1.00 0.00 C ATOM 351 CG2 VAL A 22 -3.778 -2.925 6.816 1.00 0.00 C ATOM 0 H VAL A 22 -3.587 -3.714 4.525 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.582 -3.536 4.850 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.852 -2.419 7.049 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.406 -4.573 8.210 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.691 -4.748 6.992 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.048 -5.335 6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.580 -2.945 7.888 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.179 -3.690 6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.516 -1.945 6.417 1.00 0.00 H new ATOM 361 N SER A 23 -4.293 -1.268 4.314 1.00 0.00 N ATOM 362 CA SER A 23 -4.140 0.130 3.823 1.00 0.00 C ATOM 363 C SER A 23 -2.673 0.417 3.506 1.00 0.00 C ATOM 364 O SER A 23 -1.780 -0.151 4.105 1.00 0.00 O ATOM 365 CB SER A 23 -4.615 0.988 4.990 1.00 0.00 C ATOM 366 OG SER A 23 -4.395 2.361 4.693 1.00 0.00 O ATOM 0 H SER A 23 -3.422 -1.782 4.445 1.00 0.00 H new ATOM 0 HA SER A 23 -4.702 0.323 2.909 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.674 0.811 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.080 0.712 5.899 1.00 0.00 H new ATOM 0 HG SER A 23 -4.702 2.911 5.443 1.00 0.00 H new ATOM 372 N TYR A 24 -2.409 1.272 2.555 1.00 0.00 N ATOM 373 CA TYR A 24 -0.999 1.559 2.199 1.00 0.00 C ATOM 374 C TYR A 24 -0.520 2.902 2.766 1.00 0.00 C ATOM 375 O TYR A 24 -1.264 3.658 3.359 1.00 0.00 O ATOM 376 CB TYR A 24 -0.996 1.591 0.667 1.00 0.00 C ATOM 377 CG TYR A 24 -1.669 2.853 0.163 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.927 4.034 0.019 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.031 2.842 -0.155 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.549 5.201 -0.443 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.654 4.009 -0.616 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.913 5.188 -0.760 1.00 0.00 C ATOM 383 OH TYR A 24 -3.527 6.337 -1.212 1.00 0.00 O ATOM 0 H TYR A 24 -3.109 1.780 2.014 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.322 0.812 2.614 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.029 1.546 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.514 0.715 0.278 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.125 4.044 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.603 1.933 -0.045 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.977 6.110 -0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.706 3.999 -0.860 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.474 6.155 -1.387 1.00 0.00 H new ATOM 393 N GLN A 25 0.730 3.196 2.544 1.00 0.00 N ATOM 394 CA GLN A 25 1.329 4.475 3.004 1.00 0.00 C ATOM 395 C GLN A 25 2.258 4.965 1.895 1.00 0.00 C ATOM 396 O GLN A 25 3.396 4.555 1.799 1.00 0.00 O ATOM 397 CB GLN A 25 2.122 4.128 4.265 1.00 0.00 C ATOM 398 CG GLN A 25 1.252 4.372 5.498 1.00 0.00 C ATOM 399 CD GLN A 25 0.474 3.100 5.834 1.00 0.00 C ATOM 400 OE1 GLN A 25 0.669 2.074 5.211 1.00 0.00 O ATOM 401 NE2 GLN A 25 -0.404 3.122 6.799 1.00 0.00 N ATOM 0 H GLN A 25 1.378 2.584 2.048 1.00 0.00 H new ATOM 0 HA GLN A 25 0.596 5.253 3.218 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.440 3.086 4.232 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.025 4.736 4.318 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.875 4.664 6.344 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.562 5.195 5.312 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.567 3.983 7.321 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.928 2.278 7.031 1.00 0.00 H new ATOM 410 N LEU A 26 1.766 5.794 1.022 1.00 0.00 N ATOM 411 CA LEU A 26 2.610 6.260 -0.113 1.00 0.00 C ATOM 412 C LEU A 26 3.914 6.895 0.369 1.00 0.00 C ATOM 413 O LEU A 26 4.023 7.367 1.483 1.00 0.00 O ATOM 414 CB LEU A 26 1.751 7.275 -0.863 1.00 0.00 C ATOM 415 CG LEU A 26 1.141 6.604 -2.095 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.243 7.603 -2.829 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.261 6.140 -3.032 1.00 0.00 C ATOM 0 H LEU A 26 0.818 6.170 1.043 1.00 0.00 H new ATOM 0 HA LEU A 26 2.910 5.427 -0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.963 7.654 -0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.356 8.131 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 26 0.548 5.744 -1.783 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.192 7.125 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.555 7.933 -2.163 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.835 8.464 -3.140 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.826 5.662 -3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.854 7.000 -3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.900 5.428 -2.510 1.00 0.00 H new ATOM 429 N SER A 27 4.906 6.901 -0.480 1.00 0.00 N ATOM 430 CA SER A 27 6.222 7.494 -0.112 1.00 0.00 C ATOM 431 C SER A 27 7.034 7.785 -1.378 1.00 0.00 C ATOM 432 O SER A 27 7.874 7.003 -1.779 1.00 0.00 O ATOM 433 CB SER A 27 6.914 6.424 0.731 1.00 0.00 C ATOM 434 OG SER A 27 8.166 6.924 1.187 1.00 0.00 O ATOM 0 H SER A 27 4.859 6.516 -1.423 1.00 0.00 H new ATOM 0 HA SER A 27 6.119 8.435 0.428 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.287 6.151 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.063 5.520 0.141 1.00 0.00 H new ATOM 0 HG SER A 27 8.613 6.241 1.730 1.00 0.00 H new ATOM 561 N GLY A 36 8.094 4.130 -4.062 1.00 0.00 N ATOM 562 CA GLY A 36 6.918 3.246 -4.298 1.00 0.00 C ATOM 563 C GLY A 36 5.917 3.448 -3.162 1.00 0.00 C ATOM 564 O GLY A 36 5.997 4.410 -2.424 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.455 3.481 -5.256 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.232 2.203 -4.344 1.00 0.00 H new ATOM 568 N VAL A 37 4.976 2.554 -3.001 1.00 0.00 N ATOM 569 CA VAL A 37 3.996 2.726 -1.894 1.00 0.00 C ATOM 570 C VAL A 37 4.304 1.728 -0.782 1.00 0.00 C ATOM 571 O VAL A 37 5.088 0.819 -0.954 1.00 0.00 O ATOM 572 CB VAL A 37 2.625 2.437 -2.500 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.541 2.810 -1.488 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.431 3.265 -3.772 1.00 0.00 C ATOM 0 H VAL A 37 4.846 1.725 -3.580 1.00 0.00 H new ATOM 0 HA VAL A 37 4.035 3.727 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 37 2.557 1.378 -2.747 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.559 2.606 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.672 2.220 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.618 3.870 -1.246 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.450 3.053 -4.198 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.500 4.326 -3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.204 3.007 -4.495 1.00 0.00 H new ATOM 584 N ILE A 38 3.702 1.891 0.359 1.00 0.00 N ATOM 585 CA ILE A 38 3.971 0.942 1.476 1.00 0.00 C ATOM 586 C ILE A 38 2.664 0.288 1.924 1.00 0.00 C ATOM 587 O ILE A 38 1.770 0.947 2.400 1.00 0.00 O ATOM 588 CB ILE A 38 4.569 1.805 2.590 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.979 2.248 2.183 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.647 0.993 3.887 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.910 3.585 1.437 1.00 0.00 C ATOM 0 H ILE A 38 3.038 2.636 0.569 1.00 0.00 H new ATOM 0 HA ILE A 38 4.645 0.134 1.192 1.00 0.00 H new ATOM 0 HB ILE A 38 3.939 2.680 2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.608 2.347 3.068 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.439 1.491 1.548 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.073 1.610 4.678 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.646 0.673 4.176 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.277 0.118 3.731 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.915 3.894 1.151 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.297 3.472 0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.469 4.341 2.086 1.00 0.00 H new ATOM 603 N PHE A 39 2.538 -1.003 1.771 1.00 0.00 N ATOM 604 CA PHE A 39 1.272 -1.665 2.187 1.00 0.00 C ATOM 605 C PHE A 39 1.465 -2.477 3.463 1.00 0.00 C ATOM 606 O PHE A 39 2.480 -3.113 3.666 1.00 0.00 O ATOM 607 CB PHE A 39 0.889 -2.576 1.022 1.00 0.00 C ATOM 608 CG PHE A 39 0.195 -1.753 -0.029 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.925 -0.833 -0.789 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.178 -1.900 -0.239 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.281 -0.062 -1.759 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.823 -1.128 -1.210 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.094 -0.209 -1.970 1.00 0.00 C ATOM 0 H PHE A 39 3.249 -1.621 1.380 1.00 0.00 H new ATOM 0 HA PHE A 39 0.495 -0.933 2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.778 -3.049 0.605 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.235 -3.376 1.368 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.986 -0.719 -0.626 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.741 -2.610 0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.845 0.648 -2.346 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.885 -1.242 -1.373 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.592 0.387 -2.720 1.00 0.00 H new ATOM 623 N THR A 40 0.486 -2.458 4.321 1.00 0.00 N ATOM 624 CA THR A 40 0.584 -3.224 5.588 1.00 0.00 C ATOM 625 C THR A 40 -0.462 -4.341 5.600 1.00 0.00 C ATOM 626 O THR A 40 -1.538 -4.204 5.056 1.00 0.00 O ATOM 627 CB THR A 40 0.296 -2.201 6.693 1.00 0.00 C ATOM 628 OG1 THR A 40 1.386 -1.297 6.794 1.00 0.00 O ATOM 629 CG2 THR A 40 0.098 -2.918 8.032 1.00 0.00 C ATOM 0 H THR A 40 -0.384 -1.940 4.196 1.00 0.00 H new ATOM 0 HA THR A 40 1.558 -3.695 5.718 1.00 0.00 H new ATOM 0 HB THR A 40 -0.613 -1.653 6.446 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.203 -0.641 7.499 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.106 -2.184 8.811 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.742 -3.608 7.955 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.001 -3.473 8.284 1.00 0.00 H new ATOM 637 N THR A 41 -0.155 -5.439 6.225 1.00 0.00 N ATOM 638 CA THR A 41 -1.131 -6.560 6.283 1.00 0.00 C ATOM 639 C THR A 41 -1.951 -6.477 7.574 1.00 0.00 C ATOM 640 O THR A 41 -1.553 -5.849 8.534 1.00 0.00 O ATOM 641 CB THR A 41 -0.283 -7.829 6.277 1.00 0.00 C ATOM 642 OG1 THR A 41 0.872 -7.628 5.472 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.103 -8.990 5.716 1.00 0.00 C ATOM 0 H THR A 41 0.731 -5.610 6.700 1.00 0.00 H new ATOM 0 HA THR A 41 -1.835 -6.535 5.451 1.00 0.00 H new ATOM 0 HB THR A 41 0.024 -8.063 7.296 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.416 -8.443 5.471 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.496 -9.896 5.712 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.985 -9.146 6.337 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.414 -8.757 4.697 1.00 0.00 H new ATOM 651 N LYS A 42 -3.089 -7.112 7.608 1.00 0.00 N ATOM 652 CA LYS A 42 -3.926 -7.075 8.841 1.00 0.00 C ATOM 653 C LYS A 42 -3.190 -7.770 9.991 1.00 0.00 C ATOM 654 O LYS A 42 -3.475 -7.544 11.150 1.00 0.00 O ATOM 655 CB LYS A 42 -5.204 -7.834 8.482 1.00 0.00 C ATOM 656 CG LYS A 42 -4.850 -9.258 8.044 1.00 0.00 C ATOM 657 CD LYS A 42 -6.062 -10.170 8.239 1.00 0.00 C ATOM 658 CE LYS A 42 -5.623 -11.633 8.133 1.00 0.00 C ATOM 659 NZ LYS A 42 -6.856 -12.427 8.399 1.00 0.00 N ATOM 0 H LYS A 42 -3.476 -7.655 6.836 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.141 -6.057 9.166 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.875 -7.863 9.340 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.733 -7.317 7.681 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.543 -9.262 6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.006 -9.629 8.625 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.517 -9.985 9.212 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.820 -9.951 7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.218 -11.853 7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.841 -11.864 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.634 -13.442 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.215 -12.202 9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.580 -12.192 7.690 1.00 0.00 H new ATOM 673 N LYS A 43 -2.244 -8.612 9.676 1.00 0.00 N ATOM 674 CA LYS A 43 -1.485 -9.319 10.747 1.00 0.00 C ATOM 675 C LYS A 43 -0.617 -8.323 11.521 1.00 0.00 C ATOM 676 O LYS A 43 -0.262 -8.550 12.661 1.00 0.00 O ATOM 677 CB LYS A 43 -0.611 -10.329 10.007 1.00 0.00 C ATOM 678 CG LYS A 43 -0.651 -11.671 10.738 1.00 0.00 C ATOM 679 CD LYS A 43 -0.313 -12.795 9.756 1.00 0.00 C ATOM 680 CE LYS A 43 -0.831 -14.127 10.301 1.00 0.00 C ATOM 681 NZ LYS A 43 -0.151 -15.167 9.480 1.00 0.00 N ATOM 0 H LYS A 43 -1.964 -8.841 8.722 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.140 -9.801 11.472 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.964 -10.450 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.415 -9.965 9.949 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.060 -11.669 11.564 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.639 -11.834 11.168 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.762 -12.589 8.784 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.765 -12.847 9.605 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.593 -14.241 11.359 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.915 -14.197 10.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.455 -16.111 9.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.401 -15.038 8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.879 -15.080 9.593 1.00 0.00 H new ATOM 695 N GLY A 44 -0.274 -7.224 10.909 1.00 0.00 N ATOM 696 CA GLY A 44 0.569 -6.216 11.604 1.00 0.00 C ATOM 697 C GLY A 44 1.924 -6.110 10.903 1.00 0.00 C ATOM 698 O GLY A 44 2.911 -5.721 11.494 1.00 0.00 O ATOM 0 H GLY A 44 -0.543 -6.981 9.955 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.070 -5.247 11.602 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.709 -6.501 12.647 1.00 0.00 H new ATOM 702 N GLN A 45 1.980 -6.453 9.643 1.00 0.00 N ATOM 703 CA GLN A 45 3.274 -6.368 8.906 1.00 0.00 C ATOM 704 C GLN A 45 3.331 -5.079 8.083 1.00 0.00 C ATOM 705 O GLN A 45 2.474 -4.224 8.189 1.00 0.00 O ATOM 706 CB GLN A 45 3.293 -7.590 7.986 1.00 0.00 C ATOM 707 CG GLN A 45 4.589 -8.373 8.204 1.00 0.00 C ATOM 708 CD GLN A 45 4.738 -9.430 7.110 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.506 -9.159 5.949 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.122 -10.635 7.434 1.00 0.00 N ATOM 0 H GLN A 45 1.188 -6.787 9.094 1.00 0.00 H new ATOM 0 HA GLN A 45 4.130 -6.354 9.581 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.432 -8.226 8.191 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.216 -7.276 6.945 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.443 -7.695 8.188 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.578 -8.849 9.185 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.317 -10.863 8.409 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.227 -11.348 6.712 1.00 0.00 H new ATOM 719 N GLN A 46 4.336 -4.932 7.263 1.00 0.00 N ATOM 720 CA GLN A 46 4.450 -3.699 6.434 1.00 0.00 C ATOM 721 C GLN A 46 5.385 -3.950 5.247 1.00 0.00 C ATOM 722 O GLN A 46 6.592 -3.967 5.390 1.00 0.00 O ATOM 723 CB GLN A 46 5.040 -2.646 7.371 1.00 0.00 C ATOM 724 CG GLN A 46 5.247 -1.337 6.608 1.00 0.00 C ATOM 725 CD GLN A 46 6.616 -0.750 6.959 1.00 0.00 C ATOM 726 OE1 GLN A 46 6.730 0.424 7.254 1.00 0.00 O ATOM 727 NE2 GLN A 46 7.668 -1.523 6.941 1.00 0.00 N ATOM 0 H GLN A 46 5.084 -5.613 7.132 1.00 0.00 H new ATOM 0 HA GLN A 46 3.491 -3.384 6.023 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.373 -2.483 8.217 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.989 -2.996 7.776 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.181 -1.515 5.535 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.460 -0.627 6.862 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.573 -2.508 6.694 1.00 0.00 H new ATOM 0 HE22 GLN A 46 8.585 -1.142 7.174 1.00 0.00 H new ATOM 736 N SER A 47 4.840 -4.142 4.079 1.00 0.00 N ATOM 737 CA SER A 47 5.702 -4.392 2.887 1.00 0.00 C ATOM 738 C SER A 47 5.596 -3.224 1.902 1.00 0.00 C ATOM 739 O SER A 47 4.558 -2.607 1.767 1.00 0.00 O ATOM 740 CB SER A 47 5.151 -5.672 2.262 1.00 0.00 C ATOM 741 OG SER A 47 4.052 -5.350 1.416 1.00 0.00 O ATOM 0 H SER A 47 3.836 -4.137 3.896 1.00 0.00 H new ATOM 0 HA SER A 47 6.755 -4.488 3.152 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.930 -6.175 1.689 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.833 -6.363 3.042 1.00 0.00 H new ATOM 0 HG SER A 47 3.698 -6.170 1.013 1.00 0.00 H new ATOM 747 N CYS A 48 6.660 -2.919 1.213 1.00 0.00 N ATOM 748 CA CYS A 48 6.614 -1.794 0.237 1.00 0.00 C ATOM 749 C CYS A 48 5.963 -2.257 -1.069 1.00 0.00 C ATOM 750 O CYS A 48 6.431 -3.174 -1.713 1.00 0.00 O ATOM 751 CB CYS A 48 8.076 -1.406 0.003 1.00 0.00 C ATOM 752 SG CYS A 48 8.156 0.303 -0.590 1.00 0.00 S ATOM 0 H CYS A 48 7.558 -3.399 1.283 1.00 0.00 H new ATOM 0 HA CYS A 48 6.027 -0.952 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.644 -1.509 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.530 -2.077 -0.726 1.00 0.00 H new ATOM 0 HG CYS A 48 6.953 0.740 -0.817 1.00 0.00 H new ATOM 757 N GLY A 49 4.891 -1.627 -1.470 1.00 0.00 N ATOM 758 CA GLY A 49 4.226 -2.032 -2.735 1.00 0.00 C ATOM 759 C GLY A 49 4.843 -1.250 -3.885 1.00 0.00 C ATOM 760 O GLY A 49 5.151 -0.082 -3.764 1.00 0.00 O ATOM 0 H GLY A 49 4.450 -0.852 -0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.347 -3.103 -2.899 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.155 -1.837 -2.678 1.00 0.00 H new ATOM 764 N ASP A 50 5.027 -1.886 -4.998 1.00 0.00 N ATOM 765 CA ASP A 50 5.628 -1.183 -6.161 1.00 0.00 C ATOM 766 C ASP A 50 4.518 -0.549 -7.013 1.00 0.00 C ATOM 767 O ASP A 50 3.583 -1.221 -7.399 1.00 0.00 O ATOM 768 CB ASP A 50 6.373 -2.273 -6.937 1.00 0.00 C ATOM 769 CG ASP A 50 6.848 -1.726 -8.286 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.798 -0.521 -8.468 1.00 0.00 O ATOM 771 OD2 ASP A 50 7.257 -2.523 -9.115 1.00 0.00 O ATOM 0 H ASP A 50 4.788 -2.865 -5.157 1.00 0.00 H new ATOM 0 HA ASP A 50 6.299 -0.375 -5.869 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.226 -2.624 -6.357 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.719 -3.131 -7.093 1.00 0.00 H new ATOM 776 N PRO A 51 4.650 0.731 -7.279 1.00 0.00 N ATOM 777 CA PRO A 51 3.630 1.438 -8.090 1.00 0.00 C ATOM 778 C PRO A 51 3.665 0.929 -9.531 1.00 0.00 C ATOM 779 O PRO A 51 2.703 1.039 -10.265 1.00 0.00 O ATOM 780 CB PRO A 51 4.048 2.905 -8.002 1.00 0.00 C ATOM 781 CG PRO A 51 5.509 2.866 -7.692 1.00 0.00 C ATOM 782 CD PRO A 51 5.739 1.626 -6.869 1.00 0.00 C ATOM 0 HA PRO A 51 2.610 1.282 -7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.856 3.428 -8.939 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.492 3.429 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.099 2.839 -8.608 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.813 3.758 -7.143 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.716 1.187 -7.071 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.700 1.841 -5.801 1.00 0.00 H new ATOM 790 N LYS A 52 4.764 0.352 -9.936 1.00 0.00 N ATOM 791 CA LYS A 52 4.852 -0.185 -11.321 1.00 0.00 C ATOM 792 C LYS A 52 3.923 -1.394 -11.450 1.00 0.00 C ATOM 793 O LYS A 52 3.473 -1.736 -12.526 1.00 0.00 O ATOM 794 CB LYS A 52 6.315 -0.599 -11.501 1.00 0.00 C ATOM 795 CG LYS A 52 7.235 0.565 -11.121 1.00 0.00 C ATOM 796 CD LYS A 52 8.084 0.965 -12.328 1.00 0.00 C ATOM 797 CE LYS A 52 9.362 1.657 -11.846 1.00 0.00 C ATOM 798 NZ LYS A 52 10.380 0.573 -11.751 1.00 0.00 N ATOM 0 H LYS A 52 5.602 0.230 -9.368 1.00 0.00 H new ATOM 0 HA LYS A 52 4.552 0.541 -12.077 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.536 -1.467 -10.879 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.494 -0.894 -12.535 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.642 1.415 -10.784 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.879 0.276 -10.291 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.335 0.083 -12.918 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.519 1.633 -12.978 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.677 2.433 -12.544 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.209 2.139 -10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.283 0.973 -11.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.057 -0.148 -11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.511 0.137 -12.686 1.00 0.00 H new ATOM 812 N GLN A 53 3.624 -2.037 -10.349 1.00 0.00 N ATOM 813 CA GLN A 53 2.716 -3.218 -10.393 1.00 0.00 C ATOM 814 C GLN A 53 1.259 -2.749 -10.427 1.00 0.00 C ATOM 815 O GLN A 53 0.960 -1.603 -10.159 1.00 0.00 O ATOM 816 CB GLN A 53 3.002 -3.987 -9.106 1.00 0.00 C ATOM 817 CG GLN A 53 4.029 -5.087 -9.383 1.00 0.00 C ATOM 818 CD GLN A 53 3.366 -6.215 -10.174 1.00 0.00 C ATOM 819 OE1 GLN A 53 2.160 -6.241 -10.324 1.00 0.00 O ATOM 820 NE2 GLN A 53 4.107 -7.155 -10.693 1.00 0.00 N ATOM 0 H GLN A 53 3.971 -1.793 -9.422 1.00 0.00 H new ATOM 0 HA GLN A 53 2.877 -3.836 -11.276 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.379 -3.308 -8.341 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.081 -4.424 -8.719 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.871 -4.681 -9.944 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.428 -5.472 -8.444 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.119 -7.134 -10.568 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.674 -7.911 -11.224 1.00 0.00 H new ATOM 829 N GLU A 54 0.352 -3.620 -10.772 1.00 0.00 N ATOM 830 CA GLU A 54 -1.081 -3.211 -10.842 1.00 0.00 C ATOM 831 C GLU A 54 -1.813 -3.448 -9.512 1.00 0.00 C ATOM 832 O GLU A 54 -2.886 -2.922 -9.308 1.00 0.00 O ATOM 833 CB GLU A 54 -1.683 -4.083 -11.943 1.00 0.00 C ATOM 834 CG GLU A 54 -2.485 -3.203 -12.905 1.00 0.00 C ATOM 835 CD GLU A 54 -2.638 -3.915 -14.250 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.466 -4.809 -14.335 1.00 0.00 O ATOM 837 OE2 GLU A 54 -1.926 -3.557 -15.172 1.00 0.00 O ATOM 0 H GLU A 54 0.539 -4.595 -11.008 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.177 -2.145 -11.047 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.892 -4.604 -12.483 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.328 -4.846 -11.507 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -3.467 -2.987 -12.483 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.981 -2.247 -13.044 1.00 0.00 H new ATOM 844 N TRP A 55 -1.271 -4.227 -8.610 1.00 0.00 N ATOM 845 CA TRP A 55 -1.997 -4.456 -7.324 1.00 0.00 C ATOM 846 C TRP A 55 -1.856 -3.240 -6.407 1.00 0.00 C ATOM 847 O TRP A 55 -2.783 -2.898 -5.700 1.00 0.00 O ATOM 848 CB TRP A 55 -1.393 -5.725 -6.719 1.00 0.00 C ATOM 849 CG TRP A 55 0.010 -5.498 -6.263 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.115 -5.774 -6.992 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.482 -4.994 -4.982 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.233 -5.466 -6.239 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.894 -4.985 -4.998 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.168 -4.544 -3.819 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.637 -4.554 -3.910 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.579 -4.104 -2.714 1.00 0.00 C ATOM 857 CH2 TRP A 55 1.981 -4.111 -2.759 1.00 0.00 C ATOM 0 H TRP A 55 -0.375 -4.706 -8.704 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.069 -4.587 -7.472 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.002 -6.054 -5.877 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.412 -6.526 -7.458 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.123 -6.170 -7.997 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.192 -5.582 -6.565 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.247 -4.537 -3.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.716 -4.561 -3.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.072 -3.759 -1.825 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.552 -3.775 -1.906 1.00 0.00 H new ATOM 868 N VAL A 56 -0.744 -2.546 -6.438 1.00 0.00 N ATOM 869 CA VAL A 56 -0.648 -1.327 -5.583 1.00 0.00 C ATOM 870 C VAL A 56 -1.611 -0.296 -6.165 1.00 0.00 C ATOM 871 O VAL A 56 -2.351 0.358 -5.455 1.00 0.00 O ATOM 872 CB VAL A 56 0.795 -0.824 -5.674 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.945 0.389 -4.757 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.763 -1.913 -5.213 1.00 0.00 C ATOM 0 H VAL A 56 0.078 -2.763 -7.001 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.902 -1.519 -4.541 1.00 0.00 H new ATOM 0 HB VAL A 56 1.022 -0.558 -6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.968 0.761 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.258 1.173 -5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.716 0.100 -3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.786 -1.543 -5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.543 -2.181 -4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.651 -2.792 -5.848 1.00 0.00 H new ATOM 884 N GLN A 57 -1.624 -0.178 -7.466 1.00 0.00 N ATOM 885 CA GLN A 57 -2.554 0.770 -8.133 1.00 0.00 C ATOM 886 C GLN A 57 -3.984 0.264 -7.951 1.00 0.00 C ATOM 887 O GLN A 57 -4.847 0.960 -7.455 1.00 0.00 O ATOM 888 CB GLN A 57 -2.150 0.725 -9.607 1.00 0.00 C ATOM 889 CG GLN A 57 -2.074 2.147 -10.156 1.00 0.00 C ATOM 890 CD GLN A 57 -3.465 2.787 -10.118 1.00 0.00 C ATOM 891 OE1 GLN A 57 -3.610 3.926 -9.724 1.00 0.00 O ATOM 892 NE2 GLN A 57 -4.500 2.096 -10.514 1.00 0.00 N ATOM 0 H GLN A 57 -1.022 -0.705 -8.099 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.507 1.782 -7.731 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.185 0.229 -9.716 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.874 0.142 -10.176 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -1.374 2.739 -9.566 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.697 2.133 -11.179 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.378 1.139 -10.845 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -5.430 2.513 -10.492 1.00 0.00 H new ATOM 901 N ARG A 58 -4.228 -0.963 -8.331 1.00 0.00 N ATOM 902 CA ARG A 58 -5.588 -1.552 -8.163 1.00 0.00 C ATOM 903 C ARG A 58 -6.041 -1.354 -6.719 1.00 0.00 C ATOM 904 O ARG A 58 -7.167 -0.989 -6.446 1.00 0.00 O ATOM 905 CB ARG A 58 -5.399 -3.041 -8.470 1.00 0.00 C ATOM 906 CG ARG A 58 -6.688 -3.812 -8.181 1.00 0.00 C ATOM 907 CD ARG A 58 -6.345 -5.237 -7.745 1.00 0.00 C ATOM 908 NE ARG A 58 -7.434 -6.084 -8.305 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.405 -7.377 -8.143 1.00 0.00 C ATOM 910 NH1 ARG A 58 -7.089 -7.883 -6.982 1.00 0.00 N ATOM 911 NH2 ARG A 58 -7.693 -8.168 -9.142 1.00 0.00 N ATOM 0 H ARG A 58 -3.539 -1.585 -8.753 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.340 -1.097 -8.808 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.117 -3.171 -9.515 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.584 -3.443 -7.867 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.258 -3.309 -7.400 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.318 -3.834 -9.070 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.371 -5.543 -8.127 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.301 -5.318 -6.659 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.204 -5.652 -8.816 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.865 -7.266 -6.201 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.066 -8.895 -6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.941 -7.774 -10.050 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.670 -9.180 -9.014 1.00 0.00 H new ATOM 925 N TYR A 59 -5.151 -1.579 -5.794 1.00 0.00 N ATOM 926 CA TYR A 59 -5.493 -1.397 -4.362 1.00 0.00 C ATOM 927 C TYR A 59 -5.801 0.076 -4.097 1.00 0.00 C ATOM 928 O TYR A 59 -6.854 0.430 -3.605 1.00 0.00 O ATOM 929 CB TYR A 59 -4.233 -1.808 -3.604 1.00 0.00 C ATOM 930 CG TYR A 59 -4.177 -3.311 -3.412 1.00 0.00 C ATOM 931 CD1 TYR A 59 -4.716 -4.184 -4.372 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.577 -3.830 -2.259 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.652 -5.570 -4.167 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.520 -5.213 -2.055 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.058 -6.081 -3.009 1.00 0.00 C ATOM 936 OH TYR A 59 -4.011 -7.441 -2.804 1.00 0.00 O ATOM 0 H TYR A 59 -4.194 -1.884 -5.973 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.363 -1.980 -4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.351 -1.475 -4.151 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.211 -1.313 -2.633 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.178 -3.789 -5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -3.156 -3.160 -1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.062 -6.244 -4.905 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -3.061 -5.609 -1.161 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.115 -7.774 -3.020 1.00 0.00 H new ATOM 946 N MET A 60 -4.877 0.938 -4.429 1.00 0.00 N ATOM 947 CA MET A 60 -5.092 2.397 -4.211 1.00 0.00 C ATOM 948 C MET A 60 -6.447 2.821 -4.786 1.00 0.00 C ATOM 949 O MET A 60 -7.052 3.777 -4.344 1.00 0.00 O ATOM 950 CB MET A 60 -3.956 3.082 -4.959 1.00 0.00 C ATOM 951 CG MET A 60 -3.187 3.989 -3.996 1.00 0.00 C ATOM 952 SD MET A 60 -1.524 4.256 -4.634 1.00 0.00 S ATOM 953 CE MET A 60 -1.020 2.529 -4.522 1.00 0.00 C ATOM 0 H MET A 60 -3.978 0.692 -4.844 1.00 0.00 H new ATOM 0 HA MET A 60 -5.098 2.660 -3.153 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.286 2.336 -5.387 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.353 3.667 -5.788 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.704 4.942 -3.884 1.00 0.00 H new ATOM 0 HG3 MET A 60 -3.141 3.533 -3.007 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.218 2.431 -3.790 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.870 1.921 -4.213 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.666 2.189 -5.495 1.00 0.00 H new ATOM 963 N LYS A 61 -6.928 2.106 -5.767 1.00 0.00 N ATOM 964 CA LYS A 61 -8.246 2.454 -6.369 1.00 0.00 C ATOM 965 C LYS A 61 -9.370 2.110 -5.391 1.00 0.00 C ATOM 966 O LYS A 61 -10.157 2.953 -5.013 1.00 0.00 O ATOM 967 CB LYS A 61 -8.351 1.596 -7.630 1.00 0.00 C ATOM 968 CG LYS A 61 -9.383 2.210 -8.577 1.00 0.00 C ATOM 969 CD LYS A 61 -9.586 1.291 -9.782 1.00 0.00 C ATOM 970 CE LYS A 61 -10.937 1.592 -10.435 1.00 0.00 C ATOM 971 NZ LYS A 61 -11.112 0.528 -11.461 1.00 0.00 N ATOM 0 H LYS A 61 -6.464 1.295 -6.177 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.330 3.517 -6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.381 1.534 -8.123 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.641 0.579 -7.368 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -10.329 2.356 -8.055 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.047 3.192 -8.909 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.782 1.437 -10.503 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.547 0.248 -9.467 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.744 1.571 -9.702 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.945 2.583 -10.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.018 0.666 -11.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.333 0.577 -12.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.108 -0.404 -10.999 1.00 0.00 H new ATOM 985 N ASN A 62 -9.444 0.876 -4.969 1.00 0.00 N ATOM 986 CA ASN A 62 -10.513 0.487 -4.007 1.00 0.00 C ATOM 987 C ASN A 62 -10.320 1.248 -2.694 1.00 0.00 C ATOM 988 O ASN A 62 -11.266 1.621 -2.031 1.00 0.00 O ATOM 989 CB ASN A 62 -10.322 -1.017 -3.790 1.00 0.00 C ATOM 990 CG ASN A 62 -11.669 -1.728 -3.931 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.240 -2.172 -2.952 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.207 -1.856 -5.112 1.00 0.00 N ATOM 0 H ASN A 62 -8.813 0.124 -5.248 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.513 0.718 -4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.612 -1.413 -4.516 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.903 -1.202 -2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.105 -2.328 -5.215 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.729 -1.484 -5.933 1.00 0.00 H new