USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 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 Set 1.1: A 52 LYS NZ :NH3+ -156:sc= -0.288 (180deg=0) USER MOD Set 1.2: A 53 GLN : amide:sc= -2.18 K(o=-2.5,f=-5.8!) USER MOD Set 2.1: A 25 GLN : amide:sc= 0.104 K(o=-2.3,f=-3.3) USER MOD Set 2.2: A 40 THR OG1 : rot 180:sc= -1.66 USER MOD Set 2.3: A 46 GLN : amide:sc= -0.73 K(o=-2.3,f=-3.2) USER MOD Set 3.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 60 MET CE :methyl -138:sc= -4.29! (180deg=-9.14!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.151 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 13:sc= 0.213 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 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot -21:sc= -0.419 USER MOD Single : A 57 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.006) USER MOD Single : A 59 TYR OH : rot 133:sc= -0.429 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 11.938 -4.972 -1.694 1.00 0.00 N ATOM 151 CA PHE A 11 10.561 -4.872 -2.248 1.00 0.00 C ATOM 152 C PHE A 11 9.836 -6.203 -2.040 1.00 0.00 C ATOM 153 O PHE A 11 10.445 -7.254 -2.045 1.00 0.00 O ATOM 154 CB PHE A 11 10.740 -4.576 -3.741 1.00 0.00 C ATOM 155 CG PHE A 11 10.136 -3.228 -4.078 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.915 -2.840 -3.511 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.803 -2.372 -4.961 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.365 -1.593 -3.828 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.248 -1.126 -5.277 1.00 0.00 C ATOM 160 CZ PHE A 11 9.030 -0.736 -4.710 1.00 0.00 C ATOM 0 HA PHE A 11 9.968 -4.097 -1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.799 -4.583 -3.997 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.263 -5.356 -4.335 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.399 -3.502 -2.831 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.744 -2.672 -5.398 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.425 -1.292 -3.390 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.761 -0.465 -5.960 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.604 0.226 -4.953 1.00 0.00 H new ATOM 170 N VAL A 12 8.545 -6.171 -1.852 1.00 0.00 N ATOM 171 CA VAL A 12 7.793 -7.441 -1.637 1.00 0.00 C ATOM 172 C VAL A 12 8.165 -8.472 -2.707 1.00 0.00 C ATOM 173 O VAL A 12 8.368 -8.143 -3.857 1.00 0.00 O ATOM 174 CB VAL A 12 6.313 -7.064 -1.751 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.918 -6.174 -0.572 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.059 -6.311 -3.064 1.00 0.00 C ATOM 0 H VAL A 12 7.979 -5.323 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 12 8.024 -7.888 -0.670 1.00 0.00 H new ATOM 0 HB VAL A 12 5.715 -7.975 -1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.865 -5.907 -0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.084 -6.712 0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.524 -5.268 -0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.004 -6.048 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.661 -5.403 -3.085 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.331 -6.947 -3.907 1.00 0.00 H new ATOM 186 N SER A 13 8.254 -9.720 -2.334 1.00 0.00 N ATOM 187 CA SER A 13 8.616 -10.766 -3.330 1.00 0.00 C ATOM 188 C SER A 13 7.590 -10.780 -4.465 1.00 0.00 C ATOM 189 O SER A 13 7.875 -11.207 -5.566 1.00 0.00 O ATOM 190 CB SER A 13 8.577 -12.083 -2.555 1.00 0.00 C ATOM 191 OG SER A 13 7.245 -12.333 -2.122 1.00 0.00 O ATOM 0 H SER A 13 8.092 -10.059 -1.386 1.00 0.00 H new ATOM 0 HA SER A 13 9.593 -10.591 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.926 -12.900 -3.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.248 -12.034 -1.697 1.00 0.00 H new ATOM 0 HG SER A 13 7.215 -13.178 -1.626 1.00 0.00 H new ATOM 197 N LYS A 14 6.399 -10.314 -4.206 1.00 0.00 N ATOM 198 CA LYS A 14 5.361 -10.297 -5.277 1.00 0.00 C ATOM 199 C LYS A 14 4.136 -9.493 -4.833 1.00 0.00 C ATOM 200 O LYS A 14 4.199 -8.687 -3.926 1.00 0.00 O ATOM 201 CB LYS A 14 4.995 -11.766 -5.493 1.00 0.00 C ATOM 202 CG LYS A 14 4.429 -12.350 -4.196 1.00 0.00 C ATOM 203 CD LYS A 14 4.007 -13.801 -4.435 1.00 0.00 C ATOM 204 CE LYS A 14 2.659 -14.059 -3.758 1.00 0.00 C ATOM 205 NZ LYS A 14 1.645 -13.820 -4.821 1.00 0.00 N ATOM 0 H LYS A 14 6.100 -9.946 -3.303 1.00 0.00 H new ATOM 0 HA LYS A 14 5.723 -9.826 -6.191 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.261 -11.854 -6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.875 -12.329 -5.803 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.178 -12.303 -3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.575 -11.761 -3.861 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.932 -13.998 -5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.761 -14.480 -4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.598 -15.078 -3.375 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.508 -13.390 -2.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.693 -13.977 -4.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.723 -12.840 -5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.810 -14.475 -5.612 1.00 0.00 H new ATOM 219 N ARG A 15 3.021 -9.708 -5.476 1.00 0.00 N ATOM 220 CA ARG A 15 1.779 -8.964 -5.115 1.00 0.00 C ATOM 221 C ARG A 15 1.173 -9.548 -3.829 1.00 0.00 C ATOM 222 O ARG A 15 1.453 -10.668 -3.451 1.00 0.00 O ATOM 223 CB ARG A 15 0.861 -9.175 -6.329 1.00 0.00 C ATOM 224 CG ARG A 15 -0.580 -8.772 -6.004 1.00 0.00 C ATOM 225 CD ARG A 15 -1.373 -10.014 -5.596 1.00 0.00 C ATOM 226 NE ARG A 15 -2.796 -9.575 -5.583 1.00 0.00 N ATOM 227 CZ ARG A 15 -3.667 -10.159 -6.359 1.00 0.00 C ATOM 228 NH1 ARG A 15 -3.749 -9.821 -7.617 1.00 0.00 N ATOM 229 NH2 ARG A 15 -4.456 -11.079 -5.876 1.00 0.00 N ATOM 0 H ARG A 15 2.916 -10.373 -6.243 1.00 0.00 H new ATOM 0 HA ARG A 15 1.945 -7.906 -4.912 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.226 -8.587 -7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.890 -10.221 -6.634 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.591 -8.038 -5.198 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.042 -8.300 -6.871 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.218 -10.831 -6.301 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.063 -10.376 -4.616 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.090 -8.817 -4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.132 -9.101 -7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.430 -10.277 -8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.392 -11.341 -4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.137 -11.536 -6.482 1.00 0.00 H new ATOM 243 N ILE A 16 0.355 -8.788 -3.153 1.00 0.00 N ATOM 244 CA ILE A 16 -0.263 -9.281 -1.880 1.00 0.00 C ATOM 245 C ILE A 16 -1.712 -9.711 -2.134 1.00 0.00 C ATOM 246 O ILE A 16 -2.293 -9.335 -3.127 1.00 0.00 O ATOM 247 CB ILE A 16 -0.255 -8.092 -0.886 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.820 -7.046 -1.248 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.016 -8.626 0.518 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.875 -5.944 -0.179 1.00 0.00 C ATOM 0 H ILE A 16 0.085 -7.843 -3.425 1.00 0.00 H new ATOM 0 HA ILE A 16 0.290 -10.135 -1.489 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.227 -7.601 -0.935 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.793 -7.529 -1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.597 -6.607 -2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.024 -7.798 1.227 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.765 -9.334 0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.983 -9.128 0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.638 -5.214 -0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.094 -5.450 -0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.121 -6.386 0.787 1.00 0.00 H new ATOM 262 N PRO A 17 -2.261 -10.474 -1.219 1.00 0.00 N ATOM 263 CA PRO A 17 -3.657 -10.924 -1.342 1.00 0.00 C ATOM 264 C PRO A 17 -4.586 -9.918 -0.648 1.00 0.00 C ATOM 265 O PRO A 17 -4.455 -9.651 0.530 1.00 0.00 O ATOM 266 CB PRO A 17 -3.652 -12.265 -0.623 1.00 0.00 C ATOM 267 CG PRO A 17 -2.502 -12.204 0.340 1.00 0.00 C ATOM 268 CD PRO A 17 -1.651 -11.002 -0.002 1.00 0.00 C ATOM 0 HA PRO A 17 -4.010 -11.005 -2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.593 -12.432 -0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.529 -13.087 -1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.869 -12.129 1.364 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.909 -13.117 0.280 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.659 -10.265 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.611 -11.283 -0.166 1.00 0.00 H new ATOM 276 N GLU A 18 -5.510 -9.344 -1.377 1.00 0.00 N ATOM 277 CA GLU A 18 -6.439 -8.336 -0.776 1.00 0.00 C ATOM 278 C GLU A 18 -6.981 -8.805 0.581 1.00 0.00 C ATOM 279 O GLU A 18 -7.036 -8.050 1.531 1.00 0.00 O ATOM 280 CB GLU A 18 -7.583 -8.210 -1.783 1.00 0.00 C ATOM 281 CG GLU A 18 -7.053 -7.606 -3.087 1.00 0.00 C ATOM 282 CD GLU A 18 -7.889 -8.117 -4.261 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.066 -7.801 -4.307 1.00 0.00 O ATOM 284 OE2 GLU A 18 -7.338 -8.816 -5.097 1.00 0.00 O ATOM 0 H GLU A 18 -5.662 -9.531 -2.368 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.932 -7.389 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.021 -9.189 -1.975 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.374 -7.581 -1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.098 -6.518 -3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.006 -7.876 -3.227 1.00 0.00 H new ATOM 291 N ASN A 19 -7.391 -10.039 0.677 1.00 0.00 N ATOM 292 CA ASN A 19 -7.942 -10.548 1.968 1.00 0.00 C ATOM 293 C ASN A 19 -6.988 -10.248 3.134 1.00 0.00 C ATOM 294 O ASN A 19 -7.390 -10.234 4.280 1.00 0.00 O ATOM 295 CB ASN A 19 -8.079 -12.058 1.768 1.00 0.00 C ATOM 296 CG ASN A 19 -9.188 -12.598 2.672 1.00 0.00 C ATOM 297 OD1 ASN A 19 -8.957 -12.899 3.825 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.396 -12.736 2.193 1.00 0.00 N ATOM 0 H ASN A 19 -7.369 -10.719 -0.083 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.891 -10.073 2.217 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.307 -12.277 0.725 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.135 -12.552 1.999 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.142 -13.096 2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.592 -12.484 1.224 1.00 0.00 H new ATOM 305 N ARG A 20 -5.732 -10.024 2.861 1.00 0.00 N ATOM 306 CA ARG A 20 -4.770 -9.748 3.965 1.00 0.00 C ATOM 307 C ARG A 20 -4.387 -8.265 4.009 1.00 0.00 C ATOM 308 O ARG A 20 -4.096 -7.722 5.055 1.00 0.00 O ATOM 309 CB ARG A 20 -3.557 -10.606 3.625 1.00 0.00 C ATOM 310 CG ARG A 20 -3.925 -12.081 3.781 1.00 0.00 C ATOM 311 CD ARG A 20 -2.789 -12.822 4.490 1.00 0.00 C ATOM 312 NE ARG A 20 -3.439 -14.002 5.126 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.871 -14.595 6.140 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.690 -15.135 6.006 1.00 0.00 N ATOM 315 NH2 ARG A 20 -3.485 -14.650 7.291 1.00 0.00 N ATOM 0 H ARG A 20 -5.331 -10.020 1.923 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.189 -9.978 4.945 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.230 -10.406 2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.724 -10.355 4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.848 -12.177 4.353 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.108 -12.526 2.803 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.017 -13.129 3.785 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.307 -12.188 5.234 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.330 -14.347 4.768 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.209 -15.094 5.107 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.248 -15.598 6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.408 -14.230 7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.041 -15.113 8.084 1.00 0.00 H new ATOM 329 N VAL A 21 -4.372 -7.610 2.884 1.00 0.00 N ATOM 330 CA VAL A 21 -3.989 -6.163 2.869 1.00 0.00 C ATOM 331 C VAL A 21 -5.131 -5.292 3.398 1.00 0.00 C ATOM 332 O VAL A 21 -6.292 -5.625 3.265 1.00 0.00 O ATOM 333 CB VAL A 21 -3.712 -5.830 1.404 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.139 -4.414 1.309 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.705 -6.825 0.829 1.00 0.00 C ATOM 0 H VAL A 21 -4.607 -8.008 1.974 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.124 -5.974 3.505 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.641 -5.891 0.837 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.940 -4.171 0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.858 -3.703 1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.211 -4.358 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.511 -6.583 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.774 -6.768 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.111 -7.834 0.899 1.00 0.00 H new ATOM 345 N VAL A 22 -4.809 -4.174 3.994 1.00 0.00 N ATOM 346 CA VAL A 22 -5.872 -3.281 4.525 1.00 0.00 C ATOM 347 C VAL A 22 -5.694 -1.856 4.001 1.00 0.00 C ATOM 348 O VAL A 22 -6.654 -1.155 3.747 1.00 0.00 O ATOM 349 CB VAL A 22 -5.706 -3.292 6.048 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.245 -4.600 6.610 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.231 -3.148 6.439 1.00 0.00 C ATOM 0 H VAL A 22 -3.854 -3.843 4.134 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.860 -3.622 4.216 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.262 -2.449 6.459 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.126 -4.607 7.694 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.302 -4.695 6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.693 -5.436 6.179 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.140 -3.159 7.525 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.661 -3.976 6.019 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.842 -2.206 6.051 1.00 0.00 H new ATOM 361 N SER A 23 -4.477 -1.408 3.858 1.00 0.00 N ATOM 362 CA SER A 23 -4.251 -0.016 3.376 1.00 0.00 C ATOM 363 C SER A 23 -2.755 0.233 3.166 1.00 0.00 C ATOM 364 O SER A 23 -1.923 -0.371 3.811 1.00 0.00 O ATOM 365 CB SER A 23 -4.788 0.859 4.504 1.00 0.00 C ATOM 366 OG SER A 23 -4.416 2.212 4.272 1.00 0.00 O ATOM 0 H SER A 23 -3.631 -1.944 4.053 1.00 0.00 H new ATOM 0 HA SER A 23 -4.738 0.188 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.873 0.773 4.560 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.392 0.521 5.461 1.00 0.00 H new ATOM 0 HG SER A 23 -4.762 2.775 4.996 1.00 0.00 H new ATOM 372 N TYR A 24 -2.403 1.103 2.256 1.00 0.00 N ATOM 373 CA TYR A 24 -0.964 1.360 2.004 1.00 0.00 C ATOM 374 C TYR A 24 -0.484 2.658 2.659 1.00 0.00 C ATOM 375 O TYR A 24 -1.225 3.372 3.307 1.00 0.00 O ATOM 376 CB TYR A 24 -0.859 1.459 0.482 1.00 0.00 C ATOM 377 CG TYR A 24 -1.467 2.756 -0.005 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.704 3.932 0.001 1.00 0.00 C ATOM 379 CD2 TYR A 24 -2.791 2.786 -0.456 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.264 5.132 -0.447 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.351 3.990 -0.904 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.588 5.163 -0.899 1.00 0.00 C ATOM 383 OH TYR A 24 -3.140 6.346 -1.342 1.00 0.00 O ATOM 0 H TYR A 24 -3.050 1.642 1.681 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.339 0.574 2.427 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.187 1.404 0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.370 0.614 0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.317 3.911 0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.381 1.882 -0.459 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.674 6.037 -0.444 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.373 4.013 -1.254 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.066 6.190 -1.621 1.00 0.00 H new ATOM 393 N GLN A 25 0.766 2.958 2.456 1.00 0.00 N ATOM 394 CA GLN A 25 1.369 4.198 3.005 1.00 0.00 C ATOM 395 C GLN A 25 2.426 4.680 2.017 1.00 0.00 C ATOM 396 O GLN A 25 3.567 4.268 2.064 1.00 0.00 O ATOM 397 CB GLN A 25 2.008 3.779 4.329 1.00 0.00 C ATOM 398 CG GLN A 25 0.915 3.341 5.306 1.00 0.00 C ATOM 399 CD GLN A 25 1.335 3.703 6.730 1.00 0.00 C ATOM 400 OE1 GLN A 25 2.236 3.105 7.283 1.00 0.00 O ATOM 401 NE2 GLN A 25 0.717 4.669 7.353 1.00 0.00 N ATOM 0 H GLN A 25 1.410 2.379 1.918 1.00 0.00 H new ATOM 0 HA GLN A 25 0.652 5.005 3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.711 2.963 4.164 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.576 4.609 4.750 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.028 3.829 5.058 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.749 2.267 5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.040 5.172 6.890 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.991 4.921 8.303 1.00 0.00 H new ATOM 410 N LEU A 26 2.047 5.515 1.093 1.00 0.00 N ATOM 411 CA LEU A 26 3.022 5.989 0.072 1.00 0.00 C ATOM 412 C LEU A 26 4.259 6.599 0.731 1.00 0.00 C ATOM 413 O LEU A 26 4.193 7.174 1.800 1.00 0.00 O ATOM 414 CB LEU A 26 2.267 7.041 -0.741 1.00 0.00 C ATOM 415 CG LEU A 26 1.702 6.394 -2.008 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.945 7.443 -2.822 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.853 5.828 -2.846 1.00 0.00 C ATOM 0 H LEU A 26 1.103 5.891 1.000 1.00 0.00 H new ATOM 0 HA LEU A 26 3.383 5.171 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.459 7.466 -0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.935 7.861 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 26 1.021 5.588 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.543 6.983 -3.724 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.127 7.846 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.625 8.249 -3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.453 5.367 -3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.533 6.634 -3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.393 5.080 -2.265 1.00 0.00 H new ATOM 429 N SER A 27 5.389 6.475 0.089 1.00 0.00 N ATOM 430 CA SER A 27 6.644 7.041 0.654 1.00 0.00 C ATOM 431 C SER A 27 7.576 7.493 -0.476 1.00 0.00 C ATOM 432 O SER A 27 8.754 7.196 -0.477 1.00 0.00 O ATOM 433 CB SER A 27 7.278 5.895 1.438 1.00 0.00 C ATOM 434 OG SER A 27 6.641 5.783 2.704 1.00 0.00 O ATOM 0 H SER A 27 5.496 6.002 -0.809 1.00 0.00 H new ATOM 0 HA SER A 27 6.457 7.912 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.179 4.961 0.884 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.345 6.076 1.570 1.00 0.00 H new ATOM 0 HG SER A 27 5.821 6.320 2.706 1.00 0.00 H new ATOM 561 N GLY A 36 8.459 3.898 -3.885 1.00 0.00 N ATOM 562 CA GLY A 36 7.554 2.712 -3.860 1.00 0.00 C ATOM 563 C GLY A 36 6.459 2.937 -2.815 1.00 0.00 C ATOM 564 O GLY A 36 6.507 3.881 -2.053 1.00 0.00 O ATOM 0 HA2 GLY A 36 7.109 2.558 -4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.121 1.812 -3.622 1.00 0.00 H new ATOM 568 N VAL A 37 5.468 2.083 -2.765 1.00 0.00 N ATOM 569 CA VAL A 37 4.386 2.276 -1.758 1.00 0.00 C ATOM 570 C VAL A 37 4.512 1.219 -0.662 1.00 0.00 C ATOM 571 O VAL A 37 5.053 0.159 -0.882 1.00 0.00 O ATOM 572 CB VAL A 37 3.070 2.086 -2.519 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.914 2.582 -1.652 1.00 0.00 C ATOM 574 CG2 VAL A 37 3.095 2.882 -3.830 1.00 0.00 C ATOM 0 H VAL A 37 5.363 1.270 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 37 4.439 3.257 -1.286 1.00 0.00 H new ATOM 0 HB VAL A 37 2.940 1.028 -2.748 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.974 2.450 -2.188 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.885 2.012 -0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.057 3.639 -1.425 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.154 2.738 -4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.229 3.941 -3.610 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.919 2.533 -4.452 1.00 0.00 H new ATOM 584 N ILE A 38 4.012 1.485 0.513 1.00 0.00 N ATOM 585 CA ILE A 38 4.108 0.464 1.597 1.00 0.00 C ATOM 586 C ILE A 38 2.709 -0.066 1.923 1.00 0.00 C ATOM 587 O ILE A 38 1.795 0.689 2.179 1.00 0.00 O ATOM 588 CB ILE A 38 4.718 1.198 2.796 1.00 0.00 C ATOM 589 CG1 ILE A 38 6.193 1.496 2.514 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.620 0.313 4.043 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.307 2.660 1.525 1.00 0.00 C ATOM 0 H ILE A 38 3.546 2.355 0.769 1.00 0.00 H new ATOM 0 HA ILE A 38 4.717 -0.394 1.314 1.00 0.00 H new ATOM 0 HB ILE A 38 4.176 2.129 2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.707 1.744 3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.681 0.611 2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.054 0.836 4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.573 0.089 4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.163 -0.617 3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.359 2.868 1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.808 2.395 0.593 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.835 3.546 1.950 1.00 0.00 H new ATOM 603 N PHE A 39 2.529 -1.360 1.907 1.00 0.00 N ATOM 604 CA PHE A 39 1.179 -1.915 2.206 1.00 0.00 C ATOM 605 C PHE A 39 1.165 -2.634 3.549 1.00 0.00 C ATOM 606 O PHE A 39 2.100 -3.317 3.917 1.00 0.00 O ATOM 607 CB PHE A 39 0.883 -2.894 1.074 1.00 0.00 C ATOM 608 CG PHE A 39 0.350 -2.123 -0.102 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.236 -1.511 -0.995 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.030 -2.013 -0.298 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.741 -0.787 -2.084 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.523 -1.290 -1.387 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.640 -0.675 -2.278 1.00 0.00 C ATOM 0 H PHE A 39 3.251 -2.050 1.702 1.00 0.00 H new ATOM 0 HA PHE A 39 0.430 -1.125 2.271 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.788 -3.433 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.156 -3.639 1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.302 -1.598 -0.843 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.714 -2.486 0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.424 -0.315 -2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.589 -1.206 -1.540 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.024 -0.113 -3.117 1.00 0.00 H new ATOM 623 N THR A 40 0.098 -2.488 4.281 1.00 0.00 N ATOM 624 CA THR A 40 -0.003 -3.158 5.599 1.00 0.00 C ATOM 625 C THR A 40 -0.998 -4.316 5.518 1.00 0.00 C ATOM 626 O THR A 40 -1.984 -4.255 4.810 1.00 0.00 O ATOM 627 CB THR A 40 -0.508 -2.073 6.556 1.00 0.00 C ATOM 628 OG1 THR A 40 0.522 -1.119 6.774 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.914 -2.706 7.891 1.00 0.00 C ATOM 0 H THR A 40 -0.713 -1.928 4.018 1.00 0.00 H new ATOM 0 HA THR A 40 0.947 -3.577 5.930 1.00 0.00 H new ATOM 0 HB THR A 40 -1.375 -1.579 6.117 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.200 -0.424 7.385 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.272 -1.930 8.568 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.707 -3.435 7.722 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.052 -3.204 8.334 1.00 0.00 H new ATOM 637 N THR A 41 -0.749 -5.366 6.243 1.00 0.00 N ATOM 638 CA THR A 41 -1.678 -6.525 6.225 1.00 0.00 C ATOM 639 C THR A 41 -2.670 -6.419 7.388 1.00 0.00 C ATOM 640 O THR A 41 -2.610 -5.502 8.185 1.00 0.00 O ATOM 641 CB THR A 41 -0.784 -7.752 6.400 1.00 0.00 C ATOM 642 OG1 THR A 41 0.462 -7.526 5.756 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.462 -8.974 5.786 1.00 0.00 C ATOM 0 H THR A 41 0.063 -5.472 6.851 1.00 0.00 H new ATOM 0 HA THR A 41 -2.262 -6.573 5.306 1.00 0.00 H new ATOM 0 HB THR A 41 -0.617 -7.929 7.463 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.036 -8.312 5.870 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.822 -9.847 5.912 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.416 -9.149 6.283 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.633 -8.800 4.724 1.00 0.00 H new ATOM 651 N LYS A 42 -3.577 -7.352 7.500 1.00 0.00 N ATOM 652 CA LYS A 42 -4.563 -7.303 8.617 1.00 0.00 C ATOM 653 C LYS A 42 -3.914 -7.814 9.906 1.00 0.00 C ATOM 654 O LYS A 42 -4.342 -7.498 10.997 1.00 0.00 O ATOM 655 CB LYS A 42 -5.698 -8.230 8.185 1.00 0.00 C ATOM 656 CG LYS A 42 -7.010 -7.444 8.121 1.00 0.00 C ATOM 657 CD LYS A 42 -8.085 -8.179 8.926 1.00 0.00 C ATOM 658 CE LYS A 42 -9.466 -7.621 8.573 1.00 0.00 C ATOM 659 NZ LYS A 42 -9.973 -7.024 9.840 1.00 0.00 N ATOM 0 H LYS A 42 -3.677 -8.145 6.867 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.919 -6.292 8.814 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.475 -8.664 7.210 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.792 -9.057 8.888 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.865 -6.440 8.520 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.329 -7.332 7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.048 -9.247 8.711 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.897 -8.062 9.993 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.400 -6.873 7.783 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.130 -8.407 8.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.918 -6.620 9.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.031 -7.761 10.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.324 -6.274 10.154 1.00 0.00 H new ATOM 673 N LYS A 43 -2.881 -8.604 9.785 1.00 0.00 N ATOM 674 CA LYS A 43 -2.201 -9.138 11.000 1.00 0.00 C ATOM 675 C LYS A 43 -1.403 -8.024 11.685 1.00 0.00 C ATOM 676 O LYS A 43 -1.095 -8.100 12.857 1.00 0.00 O ATOM 677 CB LYS A 43 -1.265 -10.231 10.477 1.00 0.00 C ATOM 678 CG LYS A 43 -1.031 -11.275 11.570 1.00 0.00 C ATOM 679 CD LYS A 43 -0.109 -10.695 12.645 1.00 0.00 C ATOM 680 CE LYS A 43 0.804 -11.797 13.186 1.00 0.00 C ATOM 681 NZ LYS A 43 2.018 -11.751 12.324 1.00 0.00 N ATOM 0 H LYS A 43 -2.479 -8.903 8.897 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.904 -9.524 11.738 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.699 -10.704 9.596 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.315 -9.793 10.169 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.982 -11.571 12.013 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.586 -12.172 11.140 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.489 -9.885 12.227 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.701 -10.269 13.455 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.056 -11.622 14.232 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.319 -12.772 13.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.692 -12.480 12.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.749 -11.927 11.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.462 -10.814 12.400 1.00 0.00 H new ATOM 695 N GLY A 44 -1.067 -6.992 10.961 1.00 0.00 N ATOM 696 CA GLY A 44 -0.295 -5.874 11.565 1.00 0.00 C ATOM 697 C GLY A 44 1.089 -5.791 10.912 1.00 0.00 C ATOM 698 O GLY A 44 2.013 -5.231 11.466 1.00 0.00 O ATOM 0 H GLY A 44 -1.296 -6.876 9.974 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.830 -4.934 11.428 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.192 -6.028 12.639 1.00 0.00 H new ATOM 702 N GLN A 45 1.238 -6.341 9.739 1.00 0.00 N ATOM 703 CA GLN A 45 2.560 -6.291 9.054 1.00 0.00 C ATOM 704 C GLN A 45 2.630 -5.073 8.130 1.00 0.00 C ATOM 705 O GLN A 45 1.693 -4.305 8.031 1.00 0.00 O ATOM 706 CB GLN A 45 2.637 -7.587 8.247 1.00 0.00 C ATOM 707 CG GLN A 45 3.789 -8.446 8.770 1.00 0.00 C ATOM 708 CD GLN A 45 4.416 -9.220 7.609 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.151 -10.391 7.431 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.243 -8.608 6.807 1.00 0.00 N ATOM 0 H GLN A 45 0.501 -6.823 9.225 1.00 0.00 H new ATOM 0 HA GLN A 45 3.388 -6.202 9.757 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.697 -8.133 8.326 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.787 -7.362 7.191 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.539 -7.816 9.248 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.425 -9.139 9.528 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.465 -7.624 6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.668 -9.114 6.029 1.00 0.00 H new ATOM 719 N GLN A 46 3.731 -4.888 7.456 1.00 0.00 N ATOM 720 CA GLN A 46 3.859 -3.718 6.543 1.00 0.00 C ATOM 721 C GLN A 46 4.925 -3.988 5.477 1.00 0.00 C ATOM 722 O GLN A 46 6.104 -3.800 5.705 1.00 0.00 O ATOM 723 CB GLN A 46 4.283 -2.559 7.446 1.00 0.00 C ATOM 724 CG GLN A 46 3.469 -1.313 7.095 1.00 0.00 C ATOM 725 CD GLN A 46 2.854 -0.731 8.368 1.00 0.00 C ATOM 726 OE1 GLN A 46 2.429 -1.462 9.241 1.00 0.00 O ATOM 727 NE2 GLN A 46 2.789 0.565 8.513 1.00 0.00 N ATOM 0 H GLN A 46 4.548 -5.497 7.498 1.00 0.00 H new ATOM 0 HA GLN A 46 2.931 -3.505 6.012 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.129 -2.824 8.492 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.347 -2.358 7.322 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.108 -0.572 6.615 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.684 -1.567 6.382 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.146 1.179 7.780 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.382 0.964 9.359 1.00 0.00 H new ATOM 736 N SER A 47 4.520 -4.431 4.319 1.00 0.00 N ATOM 737 CA SER A 47 5.510 -4.718 3.241 1.00 0.00 C ATOM 738 C SER A 47 5.594 -3.535 2.271 1.00 0.00 C ATOM 739 O SER A 47 4.840 -2.587 2.367 1.00 0.00 O ATOM 740 CB SER A 47 4.974 -5.959 2.527 1.00 0.00 C ATOM 741 OG SER A 47 4.277 -6.778 3.459 1.00 0.00 O ATOM 0 H SER A 47 3.546 -4.607 4.072 1.00 0.00 H new ATOM 0 HA SER A 47 6.513 -4.878 3.636 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.308 -5.666 1.715 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.796 -6.518 2.079 1.00 0.00 H new ATOM 0 HG SER A 47 3.932 -7.573 3.002 1.00 0.00 H new ATOM 747 N CYS A 48 6.504 -3.584 1.334 1.00 0.00 N ATOM 748 CA CYS A 48 6.630 -2.464 0.359 1.00 0.00 C ATOM 749 C CYS A 48 6.089 -2.896 -1.008 1.00 0.00 C ATOM 750 O CYS A 48 6.589 -3.822 -1.616 1.00 0.00 O ATOM 751 CB CYS A 48 8.131 -2.181 0.275 1.00 0.00 C ATOM 752 SG CYS A 48 8.408 -0.394 0.197 1.00 0.00 S ATOM 0 H CYS A 48 7.164 -4.351 1.203 1.00 0.00 H new ATOM 0 HA CYS A 48 6.065 -1.583 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.640 -2.601 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.554 -2.664 -0.606 1.00 0.00 H new ATOM 0 HG CYS A 48 7.325 0.196 -0.213 1.00 0.00 H new ATOM 757 N GLY A 49 5.077 -2.236 -1.503 1.00 0.00 N ATOM 758 CA GLY A 49 4.518 -2.618 -2.828 1.00 0.00 C ATOM 759 C GLY A 49 5.114 -1.730 -3.912 1.00 0.00 C ATOM 760 O GLY A 49 5.336 -0.552 -3.720 1.00 0.00 O ATOM 0 H GLY A 49 4.615 -1.450 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.740 -3.664 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.433 -2.518 -2.818 1.00 0.00 H new ATOM 764 N ASP A 50 5.370 -2.293 -5.054 1.00 0.00 N ATOM 765 CA ASP A 50 5.952 -1.491 -6.169 1.00 0.00 C ATOM 766 C ASP A 50 4.825 -0.901 -7.028 1.00 0.00 C ATOM 767 O ASP A 50 3.855 -1.575 -7.320 1.00 0.00 O ATOM 768 CB ASP A 50 6.798 -2.481 -6.975 1.00 0.00 C ATOM 769 CG ASP A 50 5.935 -3.664 -7.415 1.00 0.00 C ATOM 770 OD1 ASP A 50 5.394 -4.329 -6.548 1.00 0.00 O ATOM 771 OD2 ASP A 50 5.830 -3.887 -8.609 1.00 0.00 O ATOM 0 H ASP A 50 5.203 -3.276 -5.268 1.00 0.00 H new ATOM 0 HA ASP A 50 6.552 -0.653 -5.814 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.222 -1.984 -7.848 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.634 -2.834 -6.371 1.00 0.00 H new ATOM 776 N PRO A 51 4.974 0.348 -7.401 1.00 0.00 N ATOM 777 CA PRO A 51 3.936 1.023 -8.221 1.00 0.00 C ATOM 778 C PRO A 51 3.892 0.432 -9.631 1.00 0.00 C ATOM 779 O PRO A 51 2.881 0.493 -10.301 1.00 0.00 O ATOM 780 CB PRO A 51 4.389 2.481 -8.247 1.00 0.00 C ATOM 781 CG PRO A 51 5.861 2.426 -8.005 1.00 0.00 C ATOM 782 CD PRO A 51 6.106 1.239 -7.112 1.00 0.00 C ATOM 0 HA PRO A 51 2.930 0.904 -7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.163 2.949 -9.205 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.883 3.066 -7.479 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.404 2.323 -8.944 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.211 3.344 -7.533 1.00 0.00 H new ATOM 0 HD2 PRO A 51 7.060 0.760 -7.334 1.00 0.00 H new ATOM 0 HD3 PRO A 51 6.131 1.527 -6.061 1.00 0.00 H new ATOM 790 N LYS A 52 4.971 -0.145 -10.088 1.00 0.00 N ATOM 791 CA LYS A 52 4.955 -0.735 -11.455 1.00 0.00 C ATOM 792 C LYS A 52 3.893 -1.836 -11.517 1.00 0.00 C ATOM 793 O LYS A 52 3.351 -2.131 -12.564 1.00 0.00 O ATOM 794 CB LYS A 52 6.361 -1.304 -11.682 1.00 0.00 C ATOM 795 CG LYS A 52 6.632 -2.457 -10.711 1.00 0.00 C ATOM 796 CD LYS A 52 7.815 -3.284 -11.222 1.00 0.00 C ATOM 797 CE LYS A 52 8.392 -4.119 -10.076 1.00 0.00 C ATOM 798 NZ LYS A 52 7.835 -5.484 -10.274 1.00 0.00 N ATOM 0 H LYS A 52 5.852 -0.232 -9.581 1.00 0.00 H new ATOM 0 HA LYS A 52 4.708 -0.003 -12.224 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.457 -1.655 -12.709 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.105 -0.520 -11.542 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.849 -2.066 -9.717 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.747 -3.086 -10.620 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.492 -3.936 -12.034 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.583 -2.626 -11.628 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.482 -4.130 -10.105 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.103 -3.712 -9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.831 -5.992 -9.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.862 -5.413 -10.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.422 -6.002 -10.959 1.00 0.00 H new ATOM 812 N GLN A 53 3.587 -2.439 -10.398 1.00 0.00 N ATOM 813 CA GLN A 53 2.555 -3.510 -10.392 1.00 0.00 C ATOM 814 C GLN A 53 1.159 -2.890 -10.277 1.00 0.00 C ATOM 815 O GLN A 53 1.003 -1.748 -9.896 1.00 0.00 O ATOM 816 CB GLN A 53 2.880 -4.378 -9.176 1.00 0.00 C ATOM 817 CG GLN A 53 3.397 -5.732 -9.664 1.00 0.00 C ATOM 818 CD GLN A 53 4.414 -6.296 -8.669 1.00 0.00 C ATOM 819 OE1 GLN A 53 4.218 -6.223 -7.474 1.00 0.00 O ATOM 820 NE2 GLN A 53 5.499 -6.865 -9.118 1.00 0.00 N ATOM 0 H GLN A 53 4.008 -2.235 -9.491 1.00 0.00 H new ATOM 0 HA GLN A 53 2.560 -4.100 -11.309 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.629 -3.890 -8.553 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.991 -4.513 -8.560 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.566 -6.427 -9.780 1.00 0.00 H new ATOM 0 HG3 GLN A 53 3.859 -5.622 -10.645 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.664 -6.927 -10.123 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.182 -7.248 -8.464 1.00 0.00 H new ATOM 829 N GLU A 54 0.148 -3.631 -10.634 1.00 0.00 N ATOM 830 CA GLU A 54 -1.241 -3.085 -10.584 1.00 0.00 C ATOM 831 C GLU A 54 -1.920 -3.350 -9.240 1.00 0.00 C ATOM 832 O GLU A 54 -2.937 -2.761 -8.940 1.00 0.00 O ATOM 833 CB GLU A 54 -1.981 -3.832 -11.689 1.00 0.00 C ATOM 834 CG GLU A 54 -1.937 -5.336 -11.414 1.00 0.00 C ATOM 835 CD GLU A 54 -3.185 -6.001 -11.998 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.799 -5.403 -12.867 1.00 0.00 O ATOM 837 OE2 GLU A 54 -3.505 -7.096 -11.568 1.00 0.00 O ATOM 0 H GLU A 54 0.222 -4.595 -10.960 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.242 -2.002 -10.711 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.015 -3.492 -11.741 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.525 -3.616 -12.655 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.040 -5.771 -11.856 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.884 -5.518 -10.341 1.00 0.00 H new ATOM 844 N TRP A 55 -1.394 -4.224 -8.428 1.00 0.00 N ATOM 845 CA TRP A 55 -2.064 -4.487 -7.125 1.00 0.00 C ATOM 846 C TRP A 55 -1.825 -3.320 -6.174 1.00 0.00 C ATOM 847 O TRP A 55 -2.587 -3.100 -5.251 1.00 0.00 O ATOM 848 CB TRP A 55 -1.515 -5.819 -6.613 1.00 0.00 C ATOM 849 CG TRP A 55 -0.097 -5.721 -6.160 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.973 -6.149 -6.868 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.424 -5.217 -4.896 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.113 -5.946 -6.114 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.827 -5.376 -4.900 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.172 -4.645 -3.761 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.610 -4.992 -3.822 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.615 -4.251 -2.668 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.006 -4.428 -2.697 1.00 0.00 C ATOM 0 H TRP A 55 -0.544 -4.759 -8.606 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.147 -4.567 -7.219 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.133 -6.168 -5.786 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.589 -6.566 -7.404 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.942 -6.578 -7.859 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.054 -6.191 -6.423 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.243 -4.507 -3.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.681 -5.128 -3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.147 -3.809 -1.800 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.608 -4.129 -1.852 1.00 0.00 H new ATOM 868 N VAL A 56 -0.831 -2.512 -6.431 1.00 0.00 N ATOM 869 CA VAL A 56 -0.641 -1.311 -5.579 1.00 0.00 C ATOM 870 C VAL A 56 -1.635 -0.278 -6.088 1.00 0.00 C ATOM 871 O VAL A 56 -2.484 0.202 -5.370 1.00 0.00 O ATOM 872 CB VAL A 56 0.794 -0.831 -5.799 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.993 0.500 -5.067 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.769 -1.863 -5.241 1.00 0.00 C ATOM 0 H VAL A 56 -0.153 -2.632 -7.184 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.800 -1.497 -4.517 1.00 0.00 H new ATOM 0 HB VAL A 56 0.977 -0.700 -6.865 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.014 0.850 -5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.294 1.239 -5.459 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.812 0.360 -4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.792 -1.520 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.590 -1.993 -4.174 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.623 -2.815 -5.752 1.00 0.00 H new ATOM 884 N GLN A 57 -1.561 0.021 -7.354 1.00 0.00 N ATOM 885 CA GLN A 57 -2.522 0.980 -7.958 1.00 0.00 C ATOM 886 C GLN A 57 -3.947 0.481 -7.708 1.00 0.00 C ATOM 887 O GLN A 57 -4.810 1.221 -7.292 1.00 0.00 O ATOM 888 CB GLN A 57 -2.196 0.962 -9.456 1.00 0.00 C ATOM 889 CG GLN A 57 -1.864 2.380 -9.928 1.00 0.00 C ATOM 890 CD GLN A 57 -2.062 2.473 -11.441 1.00 0.00 C ATOM 891 OE1 GLN A 57 -1.152 2.826 -12.166 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.224 2.171 -11.954 1.00 0.00 N ATOM 0 H GLN A 57 -0.870 -0.361 -8.000 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.449 1.985 -7.542 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.353 0.298 -9.647 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.044 0.570 -10.018 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.504 3.102 -9.422 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.835 2.629 -9.669 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.988 1.875 -11.347 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.368 2.231 -12.962 1.00 0.00 H new ATOM 901 N ARG A 58 -4.188 -0.783 -7.946 1.00 0.00 N ATOM 902 CA ARG A 58 -5.551 -1.343 -7.705 1.00 0.00 C ATOM 903 C ARG A 58 -5.953 -1.070 -6.258 1.00 0.00 C ATOM 904 O ARG A 58 -6.918 -0.383 -5.992 1.00 0.00 O ATOM 905 CB ARG A 58 -5.415 -2.845 -7.956 1.00 0.00 C ATOM 906 CG ARG A 58 -6.726 -3.546 -7.598 1.00 0.00 C ATOM 907 CD ARG A 58 -6.592 -5.046 -7.875 1.00 0.00 C ATOM 908 NE ARG A 58 -7.119 -5.232 -9.256 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.014 -6.394 -9.840 1.00 0.00 C ATOM 910 NH1 ARG A 58 -7.206 -7.488 -9.157 1.00 0.00 N ATOM 911 NH2 ARG A 58 -6.716 -6.461 -11.112 1.00 0.00 N ATOM 0 H ARG A 58 -3.501 -1.450 -8.296 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.313 -0.901 -8.347 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.167 -3.028 -9.001 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.599 -3.251 -7.359 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.966 -3.379 -6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.546 -3.129 -8.183 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.554 -5.370 -7.802 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.160 -5.633 -7.153 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.561 -4.453 -9.744 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.439 -7.436 -8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.124 -8.396 -9.615 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.566 -5.605 -11.646 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.634 -7.369 -11.569 1.00 0.00 H new ATOM 925 N TYR A 59 -5.202 -1.584 -5.317 1.00 0.00 N ATOM 926 CA TYR A 59 -5.528 -1.328 -3.882 1.00 0.00 C ATOM 927 C TYR A 59 -5.649 0.183 -3.677 1.00 0.00 C ATOM 928 O TYR A 59 -6.646 0.695 -3.205 1.00 0.00 O ATOM 929 CB TYR A 59 -4.321 -1.854 -3.090 1.00 0.00 C ATOM 930 CG TYR A 59 -4.204 -3.371 -3.140 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.016 -4.145 -3.987 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.261 -4.003 -2.316 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.876 -5.540 -3.998 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.126 -5.395 -2.333 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.936 -6.161 -3.173 1.00 0.00 C ATOM 936 OH TYR A 59 -3.813 -7.531 -3.190 1.00 0.00 O ATOM 0 H TYR A 59 -4.381 -2.167 -5.480 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.457 -1.804 -3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.409 -1.410 -3.488 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.405 -1.534 -2.051 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.744 -3.668 -4.626 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.635 -3.411 -1.664 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.498 -6.137 -4.648 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.397 -5.876 -1.698 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.865 -7.774 -3.249 1.00 0.00 H new ATOM 946 N MET A 60 -4.626 0.888 -4.062 1.00 0.00 N ATOM 947 CA MET A 60 -4.617 2.371 -3.942 1.00 0.00 C ATOM 948 C MET A 60 -5.871 2.955 -4.601 1.00 0.00 C ATOM 949 O MET A 60 -6.403 3.958 -4.170 1.00 0.00 O ATOM 950 CB MET A 60 -3.357 2.786 -4.694 1.00 0.00 C ATOM 951 CG MET A 60 -2.142 2.509 -3.810 1.00 0.00 C ATOM 952 SD MET A 60 -0.688 3.301 -4.518 1.00 0.00 S ATOM 953 CE MET A 60 -1.028 4.927 -3.818 1.00 0.00 C ATOM 0 H MET A 60 -3.777 0.491 -4.464 1.00 0.00 H new ATOM 0 HA MET A 60 -4.619 2.724 -2.911 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.277 2.233 -5.630 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.403 3.844 -4.952 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.319 2.885 -2.802 1.00 0.00 H new ATOM 0 HG3 MET A 60 -1.979 1.435 -3.725 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.827 5.694 -4.566 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.073 4.981 -3.514 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.389 5.090 -2.950 1.00 0.00 H new ATOM 963 N LYS A 61 -6.352 2.325 -5.641 1.00 0.00 N ATOM 964 CA LYS A 61 -7.576 2.835 -6.325 1.00 0.00 C ATOM 965 C LYS A 61 -8.791 2.653 -5.416 1.00 0.00 C ATOM 966 O LYS A 61 -9.537 3.578 -5.167 1.00 0.00 O ATOM 967 CB LYS A 61 -7.715 1.984 -7.589 1.00 0.00 C ATOM 968 CG LYS A 61 -8.668 2.672 -8.571 1.00 0.00 C ATOM 969 CD LYS A 61 -8.840 1.799 -9.818 1.00 0.00 C ATOM 970 CE LYS A 61 -7.817 2.214 -10.879 1.00 0.00 C ATOM 971 NZ LYS A 61 -7.239 0.934 -11.377 1.00 0.00 N ATOM 0 H LYS A 61 -5.950 1.480 -6.046 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.508 3.897 -6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.739 1.842 -8.053 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.093 0.994 -7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.635 2.841 -8.097 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.275 3.649 -8.851 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.706 0.748 -9.560 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.851 1.904 -10.212 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.290 2.774 -11.686 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.046 2.857 -10.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.528 1.136 -12.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.790 0.426 -10.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.995 0.346 -11.782 1.00 0.00 H new ATOM 985 N ASN A 62 -8.993 1.466 -4.907 1.00 0.00 N ATOM 986 CA ASN A 62 -10.157 1.234 -4.006 1.00 0.00 C ATOM 987 C ASN A 62 -9.950 2.000 -2.698 1.00 0.00 C ATOM 988 O ASN A 62 -10.868 2.570 -2.143 1.00 0.00 O ATOM 989 CB ASN A 62 -10.169 -0.273 -3.750 1.00 0.00 C ATOM 990 CG ASN A 62 -11.603 -0.799 -3.843 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.208 -1.121 -2.841 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.174 -0.899 -5.012 1.00 0.00 N ATOM 0 H ASN A 62 -8.404 0.651 -5.076 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.098 1.575 -4.439 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.537 -0.781 -4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.755 -0.488 -2.765 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.130 -1.248 -5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.665 -0.628 -5.853 1.00 0.00 H new