USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 384 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0372 X(o=-0.037,f=0) USER MOD Single : A 20 ASN : amide:sc= 0.032 K(o=0.032,f=-2.9) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 24 THR OG1 : rot -40:sc= 0.4 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -158:sc= -0.152 (180deg=-0.776) USER MOD Single : A 35 THR OG1 : rot 78:sc= 0.925 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= 0.787 (180deg=0.584) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 54.551 7.007 3.752 1.00 0.00 N ATOM 138 CA GLU A 10 55.110 5.665 3.727 1.00 0.00 C ATOM 139 C GLU A 10 54.455 4.751 4.758 1.00 0.00 C ATOM 140 O GLU A 10 54.100 3.619 4.445 1.00 0.00 O ATOM 141 CB GLU A 10 56.645 5.709 3.954 1.00 0.00 C ATOM 142 CG GLU A 10 57.343 4.325 3.883 1.00 0.00 C ATOM 143 CD GLU A 10 58.859 4.432 4.054 1.00 0.00 C ATOM 144 OE1 GLU A 10 59.505 5.073 3.186 1.00 0.00 O ATOM 145 OE2 GLU A 10 59.379 3.865 5.050 1.00 0.00 O ATOM 0 HA GLU A 10 54.904 5.251 2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 10 57.092 6.366 3.208 1.00 0.00 H new ATOM 0 HB3 GLU A 10 56.843 6.153 4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.937 3.675 4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 10 57.120 3.856 2.925 1.00 0.00 H new ATOM 152 N ARG A 11 54.226 5.246 5.999 1.00 0.00 N ATOM 153 CA ARG A 11 53.519 4.536 7.055 1.00 0.00 C ATOM 154 C ARG A 11 52.078 4.234 6.666 1.00 0.00 C ATOM 155 O ARG A 11 51.602 3.113 6.837 1.00 0.00 O ATOM 156 CB ARG A 11 53.565 5.356 8.369 1.00 0.00 C ATOM 157 CG ARG A 11 52.888 4.706 9.589 1.00 0.00 C ATOM 158 CD ARG A 11 53.002 5.605 10.826 1.00 0.00 C ATOM 159 NE ARG A 11 52.258 4.960 11.954 1.00 0.00 N ATOM 160 CZ ARG A 11 52.186 5.531 13.195 1.00 0.00 C ATOM 161 NH1 ARG A 11 51.486 4.902 14.182 1.00 0.00 N ATOM 162 NH2 ARG A 11 52.817 6.714 13.441 1.00 0.00 N ATOM 0 H ARG A 11 54.541 6.173 6.284 1.00 0.00 H new ATOM 0 HA ARG A 11 54.022 3.581 7.210 1.00 0.00 H new ATOM 0 HB2 ARG A 11 54.608 5.551 8.617 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.095 6.323 8.188 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.837 4.517 9.368 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.350 3.740 9.794 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.049 5.747 11.095 1.00 0.00 H new ATOM 0 HD3 ARG A 11 52.590 6.592 10.616 1.00 0.00 H new ATOM 0 HE ARG A 11 51.791 4.068 11.792 1.00 0.00 H new ATOM 0 HH11 ARG A 11 51.022 4.014 13.992 1.00 0.00 H new ATOM 0 HH12 ARG A 11 51.426 5.320 15.111 1.00 0.00 H new ATOM 0 HH21 ARG A 11 53.344 7.175 12.699 1.00 0.00 H new ATOM 0 HH22 ARG A 11 52.762 7.138 14.367 1.00 0.00 H new ATOM 176 N THR A 12 51.369 5.224 6.068 1.00 0.00 N ATOM 177 CA THR A 12 50.003 5.073 5.562 1.00 0.00 C ATOM 178 C THR A 12 49.916 4.026 4.459 1.00 0.00 C ATOM 179 O THR A 12 49.039 3.163 4.480 1.00 0.00 O ATOM 180 CB THR A 12 49.429 6.393 5.048 1.00 0.00 C ATOM 181 OG1 THR A 12 49.420 7.357 6.092 1.00 0.00 O ATOM 182 CG2 THR A 12 47.976 6.257 4.552 1.00 0.00 C ATOM 0 H THR A 12 51.747 6.161 5.927 1.00 0.00 H new ATOM 0 HA THR A 12 49.408 4.741 6.413 1.00 0.00 H new ATOM 0 HB THR A 12 50.065 6.696 4.217 1.00 0.00 H new ATOM 0 HG1 THR A 12 49.053 8.201 5.755 1.00 0.00 H new ATOM 0 HG21 THR A 12 47.620 7.225 4.199 1.00 0.00 H new ATOM 0 HG22 THR A 12 47.936 5.536 3.736 1.00 0.00 H new ATOM 0 HG23 THR A 12 47.343 5.914 5.370 1.00 0.00 H new ATOM 190 N LEU A 13 50.856 4.049 3.482 1.00 0.00 N ATOM 191 CA LEU A 13 50.943 3.064 2.413 1.00 0.00 C ATOM 192 C LEU A 13 51.248 1.661 2.936 1.00 0.00 C ATOM 193 O LEU A 13 50.584 0.696 2.561 1.00 0.00 O ATOM 194 CB LEU A 13 51.994 3.546 1.374 1.00 0.00 C ATOM 195 CG LEU A 13 52.189 2.680 0.105 1.00 0.00 C ATOM 196 CD1 LEU A 13 52.646 3.568 -1.069 1.00 0.00 C ATOM 197 CD2 LEU A 13 53.193 1.527 0.274 1.00 0.00 C ATOM 0 H LEU A 13 51.577 4.768 3.428 1.00 0.00 H new ATOM 0 HA LEU A 13 49.971 2.983 1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.718 4.552 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.956 3.625 1.880 1.00 0.00 H new ATOM 0 HG LEU A 13 51.218 2.225 -0.093 1.00 0.00 H new ATOM 0 HD11 LEU A 13 52.782 2.953 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 13 51.891 4.329 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 13 53.590 4.051 -0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 13 53.270 0.971 -0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 13 54.170 1.931 0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 13 52.851 0.860 1.065 1.00 0.00 H new ATOM 209 N VAL A 14 52.220 1.523 3.874 1.00 0.00 N ATOM 210 CA VAL A 14 52.566 0.266 4.535 1.00 0.00 C ATOM 211 C VAL A 14 51.400 -0.291 5.342 1.00 0.00 C ATOM 212 O VAL A 14 51.124 -1.488 5.286 1.00 0.00 O ATOM 213 CB VAL A 14 53.840 0.389 5.381 1.00 0.00 C ATOM 214 CG1 VAL A 14 54.092 -0.861 6.252 1.00 0.00 C ATOM 215 CG2 VAL A 14 55.040 0.567 4.427 1.00 0.00 C ATOM 0 H VAL A 14 52.790 2.308 4.189 1.00 0.00 H new ATOM 0 HA VAL A 14 52.781 -0.455 3.746 1.00 0.00 H new ATOM 0 HB VAL A 14 53.718 1.242 6.048 1.00 0.00 H new ATOM 0 HG11 VAL A 14 55.005 -0.723 6.831 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.251 -1.008 6.930 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.198 -1.736 5.611 1.00 0.00 H new ATOM 0 HG21 VAL A 14 55.957 0.657 5.009 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.112 -0.298 3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.900 1.468 3.830 1.00 0.00 H new ATOM 225 N ARG A 15 50.648 0.557 6.084 1.00 0.00 N ATOM 226 CA ARG A 15 49.470 0.150 6.840 1.00 0.00 C ATOM 227 C ARG A 15 48.390 -0.470 5.954 1.00 0.00 C ATOM 228 O ARG A 15 47.867 -1.536 6.273 1.00 0.00 O ATOM 229 CB ARG A 15 48.893 1.367 7.607 1.00 0.00 C ATOM 230 CG ARG A 15 47.651 1.104 8.484 1.00 0.00 C ATOM 231 CD ARG A 15 47.906 0.126 9.640 1.00 0.00 C ATOM 232 NE ARG A 15 46.683 0.120 10.511 1.00 0.00 N ATOM 233 CZ ARG A 15 46.608 -0.617 11.660 1.00 0.00 C ATOM 234 NH1 ARG A 15 45.492 -0.527 12.439 1.00 0.00 N ATOM 235 NH2 ARG A 15 47.641 -1.430 12.021 1.00 0.00 N ATOM 0 H ARG A 15 50.857 1.552 6.166 1.00 0.00 H new ATOM 0 HA ARG A 15 49.786 -0.619 7.545 1.00 0.00 H new ATOM 0 HB2 ARG A 15 49.680 1.773 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 15 48.640 2.139 6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 15 47.299 2.051 8.892 1.00 0.00 H new ATOM 0 HG3 ARG A 15 46.851 0.710 7.857 1.00 0.00 H new ATOM 0 HD2 ARG A 15 48.108 -0.874 9.257 1.00 0.00 H new ATOM 0 HD3 ARG A 15 48.782 0.431 10.213 1.00 0.00 H new ATOM 0 HE ARG A 15 45.880 0.686 10.236 1.00 0.00 H new ATOM 0 HH11 ARG A 15 44.725 0.085 12.162 1.00 0.00 H new ATOM 0 HH12 ARG A 15 45.425 -1.072 13.298 1.00 0.00 H new ATOM 0 HH21 ARG A 15 48.473 -1.490 11.433 1.00 0.00 H new ATOM 0 HH22 ARG A 15 47.582 -1.979 12.879 1.00 0.00 H new ATOM 249 N LYS A 16 48.090 0.124 4.772 1.00 0.00 N ATOM 250 CA LYS A 16 47.147 -0.443 3.815 1.00 0.00 C ATOM 251 C LYS A 16 47.592 -1.806 3.282 1.00 0.00 C ATOM 252 O LYS A 16 46.794 -2.740 3.206 1.00 0.00 O ATOM 253 CB LYS A 16 46.933 0.506 2.605 1.00 0.00 C ATOM 254 CG LYS A 16 46.172 1.806 2.933 1.00 0.00 C ATOM 255 CD LYS A 16 44.678 1.590 3.234 1.00 0.00 C ATOM 256 CE LYS A 16 43.921 2.903 3.437 1.00 0.00 C ATOM 257 NZ LYS A 16 42.497 2.618 3.709 1.00 0.00 N ATOM 0 H LYS A 16 48.502 1.007 4.470 1.00 0.00 H new ATOM 0 HA LYS A 16 46.214 -0.570 4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.906 0.766 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.388 -0.033 1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.641 2.284 3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.268 2.495 2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.223 1.036 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 16 44.577 0.975 4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.356 3.460 4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 16 44.014 3.529 2.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 41.984 3.512 3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.086 2.104 2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 42.417 2.037 4.568 1.00 0.00 H new ATOM 271 N VAL A 17 48.896 -1.948 2.943 1.00 0.00 N ATOM 272 CA VAL A 17 49.520 -3.192 2.502 1.00 0.00 C ATOM 273 C VAL A 17 49.500 -4.268 3.585 1.00 0.00 C ATOM 274 O VAL A 17 49.189 -5.424 3.308 1.00 0.00 O ATOM 275 CB VAL A 17 50.939 -2.941 1.982 1.00 0.00 C ATOM 276 CG1 VAL A 17 51.683 -4.256 1.659 1.00 0.00 C ATOM 277 CG2 VAL A 17 50.852 -2.066 0.713 1.00 0.00 C ATOM 0 H VAL A 17 49.552 -1.168 2.974 1.00 0.00 H new ATOM 0 HA VAL A 17 48.922 -3.575 1.675 1.00 0.00 H new ATOM 0 HB VAL A 17 51.505 -2.434 2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 17 52.684 -4.027 1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 17 51.756 -4.864 2.561 1.00 0.00 H new ATOM 0 HG13 VAL A 17 51.135 -4.806 0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 17 51.855 -1.879 0.331 1.00 0.00 H new ATOM 0 HG22 VAL A 17 50.265 -2.583 -0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 17 50.374 -1.117 0.957 1.00 0.00 H new ATOM 287 N GLN A 18 49.815 -3.931 4.860 1.00 0.00 N ATOM 288 CA GLN A 18 49.705 -4.871 5.970 1.00 0.00 C ATOM 289 C GLN A 18 48.280 -5.330 6.257 1.00 0.00 C ATOM 290 O GLN A 18 48.052 -6.516 6.489 1.00 0.00 O ATOM 291 CB GLN A 18 50.291 -4.296 7.289 1.00 0.00 C ATOM 292 CG GLN A 18 51.827 -4.119 7.251 1.00 0.00 C ATOM 293 CD GLN A 18 52.376 -3.583 8.577 1.00 0.00 C ATOM 294 OE1 GLN A 18 53.198 -4.228 9.234 1.00 0.00 O ATOM 295 NE2 GLN A 18 51.921 -2.368 8.980 1.00 0.00 N ATOM 0 H GLN A 18 50.148 -3.006 5.132 1.00 0.00 H new ATOM 0 HA GLN A 18 50.286 -5.731 5.637 1.00 0.00 H new ATOM 0 HB2 GLN A 18 49.826 -3.332 7.495 1.00 0.00 H new ATOM 0 HB3 GLN A 18 50.029 -4.959 8.114 1.00 0.00 H new ATOM 0 HG2 GLN A 18 52.297 -5.076 7.025 1.00 0.00 H new ATOM 0 HG3 GLN A 18 52.093 -3.435 6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 18 51.241 -1.864 8.411 1.00 0.00 H new ATOM 0 HE22 GLN A 18 52.259 -1.960 9.852 1.00 0.00 H new ATOM 304 N ILE A 19 47.282 -4.411 6.257 1.00 0.00 N ATOM 305 CA ILE A 19 45.878 -4.760 6.459 1.00 0.00 C ATOM 306 C ILE A 19 45.311 -5.624 5.339 1.00 0.00 C ATOM 307 O ILE A 19 44.655 -6.627 5.619 1.00 0.00 O ATOM 308 CB ILE A 19 45.012 -3.516 6.708 1.00 0.00 C ATOM 309 CG1 ILE A 19 45.404 -2.797 8.029 1.00 0.00 C ATOM 310 CG2 ILE A 19 43.499 -3.848 6.711 1.00 0.00 C ATOM 311 CD1 ILE A 19 45.222 -3.621 9.311 1.00 0.00 C ATOM 0 H ILE A 19 47.441 -3.413 6.116 1.00 0.00 H new ATOM 0 HA ILE A 19 45.846 -5.371 7.361 1.00 0.00 H new ATOM 0 HB ILE A 19 45.206 -2.839 5.876 1.00 0.00 H new ATOM 0 HG12 ILE A 19 46.448 -2.492 7.960 1.00 0.00 H new ATOM 0 HG13 ILE A 19 44.811 -1.887 8.116 1.00 0.00 H new ATOM 0 HG21 ILE A 19 42.927 -2.938 6.891 1.00 0.00 H new ATOM 0 HG22 ILE A 19 43.217 -4.269 5.746 1.00 0.00 H new ATOM 0 HG23 ILE A 19 43.287 -4.571 7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 19 45.524 -3.025 10.172 1.00 0.00 H new ATOM 0 HD12 ILE A 19 44.175 -3.905 9.416 1.00 0.00 H new ATOM 0 HD13 ILE A 19 45.837 -4.519 9.257 1.00 0.00 H new ATOM 323 N ASN A 20 45.561 -5.293 4.047 1.00 0.00 N ATOM 324 CA ASN A 20 45.139 -6.157 2.955 1.00 0.00 C ATOM 325 C ASN A 20 46.362 -6.642 2.173 1.00 0.00 C ATOM 326 O ASN A 20 46.817 -5.926 1.277 1.00 0.00 O ATOM 327 CB ASN A 20 44.153 -5.428 1.997 1.00 0.00 C ATOM 328 CG ASN A 20 43.602 -6.392 0.938 1.00 0.00 C ATOM 329 OD1 ASN A 20 43.694 -7.615 1.069 1.00 0.00 O ATOM 330 ND2 ASN A 20 43.032 -5.823 -0.151 1.00 0.00 N ATOM 0 H ASN A 20 46.046 -4.444 3.756 1.00 0.00 H new ATOM 0 HA ASN A 20 44.617 -7.011 3.386 1.00 0.00 H new ATOM 0 HB2 ASN A 20 43.329 -5.003 2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.662 -4.597 1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 20 42.661 -6.410 -0.898 1.00 0.00 H new ATOM 0 HD22 ASN A 20 42.974 -4.807 -0.224 1.00 0.00 H new ATOM 337 N PRO A 21 46.893 -7.847 2.399 1.00 0.00 N ATOM 338 CA PRO A 21 48.054 -8.360 1.675 1.00 0.00 C ATOM 339 C PRO A 21 47.754 -8.725 0.232 1.00 0.00 C ATOM 340 O PRO A 21 48.696 -8.980 -0.513 1.00 0.00 O ATOM 341 CB PRO A 21 48.468 -9.597 2.490 1.00 0.00 C ATOM 342 CG PRO A 21 47.165 -10.084 3.123 1.00 0.00 C ATOM 343 CD PRO A 21 46.456 -8.772 3.452 1.00 0.00 C ATOM 0 HA PRO A 21 48.838 -7.608 1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 21 48.912 -10.363 1.854 1.00 0.00 H new ATOM 0 HB3 PRO A 21 49.209 -9.344 3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 21 46.584 -10.700 2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 21 47.345 -10.684 4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 21 45.373 -8.894 3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 21 46.733 -8.408 4.441 1.00 0.00 H new ATOM 351 N ARG A 22 46.469 -8.780 -0.184 1.00 0.00 N ATOM 352 CA ARG A 22 46.067 -9.156 -1.527 1.00 0.00 C ATOM 353 C ARG A 22 46.103 -7.976 -2.489 1.00 0.00 C ATOM 354 O ARG A 22 45.803 -8.121 -3.673 1.00 0.00 O ATOM 355 CB ARG A 22 44.635 -9.753 -1.532 1.00 0.00 C ATOM 356 CG ARG A 22 44.476 -11.066 -0.739 1.00 0.00 C ATOM 357 CD ARG A 22 45.206 -12.253 -1.379 1.00 0.00 C ATOM 358 NE ARG A 22 44.853 -13.489 -0.606 1.00 0.00 N ATOM 359 CZ ARG A 22 45.259 -14.734 -1.002 1.00 0.00 C ATOM 360 NH1 ARG A 22 44.878 -15.822 -0.273 1.00 0.00 N ATOM 361 NH2 ARG A 22 46.031 -14.881 -2.114 1.00 0.00 N ATOM 0 H ARG A 22 45.682 -8.558 0.425 1.00 0.00 H new ATOM 0 HA ARG A 22 46.785 -9.905 -1.862 1.00 0.00 H new ATOM 0 HB2 ARG A 22 43.947 -9.013 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 22 44.335 -9.931 -2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 22 44.853 -10.919 0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 43.416 -11.304 -0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 22 44.914 -12.361 -2.424 1.00 0.00 H new ATOM 0 HD3 ARG A 22 46.284 -12.090 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 22 44.293 -13.398 0.241 1.00 0.00 H new ATOM 0 HH11 ARG A 22 44.297 -15.702 0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 22 45.174 -16.756 -0.558 1.00 0.00 H new ATOM 0 HH21 ARG A 22 46.308 -14.062 -2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 22 46.332 -15.811 -2.407 1.00 0.00 H new ATOM 375 N THR A 23 46.442 -6.760 -1.999 1.00 0.00 N ATOM 376 CA THR A 23 46.382 -5.532 -2.788 1.00 0.00 C ATOM 377 C THR A 23 47.459 -5.459 -3.869 1.00 0.00 C ATOM 378 O THR A 23 48.544 -6.026 -3.761 1.00 0.00 O ATOM 379 CB THR A 23 46.413 -4.279 -1.904 1.00 0.00 C ATOM 380 OG1 THR A 23 46.044 -3.117 -2.633 1.00 0.00 O ATOM 381 CG2 THR A 23 47.799 -4.035 -1.276 1.00 0.00 C ATOM 0 H THR A 23 46.764 -6.615 -1.042 1.00 0.00 H new ATOM 0 HA THR A 23 45.421 -5.562 -3.301 1.00 0.00 H new ATOM 0 HB THR A 23 45.691 -4.465 -1.109 1.00 0.00 H new ATOM 0 HG1 THR A 23 46.072 -2.337 -2.041 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.766 -3.136 -0.660 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.074 -4.889 -0.657 1.00 0.00 H new ATOM 0 HG23 THR A 23 48.539 -3.907 -2.066 1.00 0.00 H new ATOM 389 N THR A 24 47.154 -4.738 -4.971 1.00 0.00 N ATOM 390 CA THR A 24 48.018 -4.584 -6.134 1.00 0.00 C ATOM 391 C THR A 24 48.204 -3.102 -6.406 1.00 0.00 C ATOM 392 O THR A 24 47.488 -2.263 -5.862 1.00 0.00 O ATOM 393 CB THR A 24 47.490 -5.275 -7.398 1.00 0.00 C ATOM 394 OG1 THR A 24 46.242 -4.747 -7.838 1.00 0.00 O ATOM 395 CG2 THR A 24 47.320 -6.786 -7.162 1.00 0.00 C ATOM 0 H THR A 24 46.270 -4.237 -5.066 1.00 0.00 H new ATOM 0 HA THR A 24 48.963 -5.072 -5.896 1.00 0.00 H new ATOM 0 HB THR A 24 48.234 -5.088 -8.172 1.00 0.00 H new ATOM 0 HG1 THR A 24 45.670 -4.570 -7.062 1.00 0.00 H new ATOM 0 HG21 THR A 24 46.945 -7.256 -8.071 1.00 0.00 H new ATOM 0 HG22 THR A 24 48.283 -7.224 -6.898 1.00 0.00 H new ATOM 0 HG23 THR A 24 46.612 -6.950 -6.350 1.00 0.00 H new ATOM 403 N ALA A 25 49.162 -2.731 -7.294 1.00 0.00 N ATOM 404 CA ALA A 25 49.500 -1.356 -7.642 1.00 0.00 C ATOM 405 C ALA A 25 48.320 -0.555 -8.180 1.00 0.00 C ATOM 406 O ALA A 25 48.171 0.635 -7.908 1.00 0.00 O ATOM 407 CB ALA A 25 50.629 -1.354 -8.692 1.00 0.00 C ATOM 0 H ALA A 25 49.730 -3.414 -7.795 1.00 0.00 H new ATOM 0 HA ALA A 25 49.818 -0.873 -6.718 1.00 0.00 H new ATOM 0 HB1 ALA A 25 50.882 -0.326 -8.952 1.00 0.00 H new ATOM 0 HB2 ALA A 25 51.508 -1.851 -8.282 1.00 0.00 H new ATOM 0 HB3 ALA A 25 50.296 -1.883 -9.585 1.00 0.00 H new ATOM 413 N LYS A 26 47.422 -1.236 -8.918 1.00 0.00 N ATOM 414 CA LYS A 26 46.157 -0.734 -9.410 1.00 0.00 C ATOM 415 C LYS A 26 45.191 -0.295 -8.319 1.00 0.00 C ATOM 416 O LYS A 26 44.506 0.716 -8.458 1.00 0.00 O ATOM 417 CB LYS A 26 45.511 -1.810 -10.302 1.00 0.00 C ATOM 418 CG LYS A 26 46.226 -1.916 -11.660 1.00 0.00 C ATOM 419 CD LYS A 26 45.756 -3.113 -12.493 1.00 0.00 C ATOM 420 CE LYS A 26 46.160 -3.059 -13.971 1.00 0.00 C ATOM 421 NZ LYS A 26 47.626 -3.154 -14.114 1.00 0.00 N ATOM 0 H LYS A 26 47.584 -2.205 -9.194 1.00 0.00 H new ATOM 0 HA LYS A 26 46.372 0.170 -9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 26 45.545 -2.774 -9.795 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.460 -1.570 -10.460 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.058 -0.999 -12.225 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.300 -1.996 -11.493 1.00 0.00 H new ATOM 0 HD2 LYS A 26 46.158 -4.026 -12.053 1.00 0.00 H new ATOM 0 HD3 LYS A 26 44.670 -3.180 -12.429 1.00 0.00 H new ATOM 0 HE2 LYS A 26 45.683 -3.875 -14.514 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.805 -2.130 -14.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.880 -3.116 -15.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 48.076 -2.361 -13.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 47.957 -4.052 -13.708 1.00 0.00 H new ATOM 435 N ASP A 27 45.116 -1.039 -7.193 1.00 0.00 N ATOM 436 CA ASP A 27 44.321 -0.637 -6.045 1.00 0.00 C ATOM 437 C ASP A 27 44.879 0.629 -5.391 1.00 0.00 C ATOM 438 O ASP A 27 44.131 1.544 -5.049 1.00 0.00 O ATOM 439 CB ASP A 27 44.285 -1.766 -4.993 1.00 0.00 C ATOM 440 CG ASP A 27 43.574 -2.997 -5.532 1.00 0.00 C ATOM 441 OD1 ASP A 27 44.266 -4.045 -5.662 1.00 0.00 O ATOM 442 OD2 ASP A 27 42.350 -2.914 -5.803 1.00 0.00 O ATOM 0 H ASP A 27 45.606 -1.925 -7.069 1.00 0.00 H new ATOM 0 HA ASP A 27 43.313 -0.432 -6.407 1.00 0.00 H new ATOM 0 HB2 ASP A 27 45.302 -2.028 -4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 27 43.778 -1.414 -4.095 1.00 0.00 H new ATOM 447 N LEU A 28 46.226 0.709 -5.222 1.00 0.00 N ATOM 448 CA LEU A 28 46.892 1.881 -4.671 1.00 0.00 C ATOM 449 C LEU A 28 46.758 3.115 -5.554 1.00 0.00 C ATOM 450 O LEU A 28 46.449 4.191 -5.044 1.00 0.00 O ATOM 451 CB LEU A 28 48.417 1.669 -4.400 1.00 0.00 C ATOM 452 CG LEU A 28 48.798 0.819 -3.160 1.00 0.00 C ATOM 453 CD1 LEU A 28 48.454 -0.673 -3.271 1.00 0.00 C ATOM 454 CD2 LEU A 28 50.300 0.966 -2.861 1.00 0.00 C ATOM 0 H LEU A 28 46.865 -0.047 -5.469 1.00 0.00 H new ATOM 0 HA LEU A 28 46.373 2.038 -3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 28 48.856 1.200 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 48.882 2.649 -4.295 1.00 0.00 H new ATOM 0 HG LEU A 28 48.190 1.213 -2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 28 48.757 -1.185 -2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 28 47.379 -0.789 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 28 48.981 -1.106 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 28 50.558 0.365 -1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 28 50.877 0.624 -3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 28 50.531 2.013 -2.662 1.00 0.00 H new ATOM 466 N VAL A 29 46.959 2.997 -6.894 1.00 0.00 N ATOM 467 CA VAL A 29 46.974 4.157 -7.783 1.00 0.00 C ATOM 468 C VAL A 29 45.642 4.884 -7.842 1.00 0.00 C ATOM 469 O VAL A 29 45.615 6.112 -7.814 1.00 0.00 O ATOM 470 CB VAL A 29 47.483 3.847 -9.200 1.00 0.00 C ATOM 471 CG1 VAL A 29 46.505 3.009 -10.042 1.00 0.00 C ATOM 472 CG2 VAL A 29 47.848 5.158 -9.928 1.00 0.00 C ATOM 0 H VAL A 29 47.111 2.106 -7.367 1.00 0.00 H new ATOM 0 HA VAL A 29 47.698 4.830 -7.324 1.00 0.00 H new ATOM 0 HB VAL A 29 48.373 3.229 -9.082 1.00 0.00 H new ATOM 0 HG11 VAL A 29 46.934 2.831 -11.028 1.00 0.00 H new ATOM 0 HG12 VAL A 29 46.325 2.055 -9.547 1.00 0.00 H new ATOM 0 HG13 VAL A 29 45.563 3.547 -10.148 1.00 0.00 H new ATOM 0 HG21 VAL A 29 48.208 4.929 -10.931 1.00 0.00 H new ATOM 0 HG22 VAL A 29 46.966 5.795 -9.995 1.00 0.00 H new ATOM 0 HG23 VAL A 29 48.629 5.678 -9.372 1.00 0.00 H new ATOM 482 N LYS A 30 44.493 4.158 -7.870 1.00 0.00 N ATOM 483 CA LYS A 30 43.173 4.767 -7.927 1.00 0.00 C ATOM 484 C LYS A 30 42.872 5.608 -6.696 1.00 0.00 C ATOM 485 O LYS A 30 42.432 6.752 -6.808 1.00 0.00 O ATOM 486 CB LYS A 30 42.081 3.684 -8.119 1.00 0.00 C ATOM 487 CG LYS A 30 40.652 4.246 -8.271 1.00 0.00 C ATOM 488 CD LYS A 30 39.593 3.166 -8.560 1.00 0.00 C ATOM 489 CE LYS A 30 39.248 2.296 -7.351 1.00 0.00 C ATOM 490 NZ LYS A 30 38.244 1.286 -7.740 1.00 0.00 N ATOM 0 H LYS A 30 44.475 3.138 -7.853 1.00 0.00 H new ATOM 0 HA LYS A 30 43.167 5.437 -8.787 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.323 3.093 -9.002 1.00 0.00 H new ATOM 0 HB3 LYS A 30 42.104 3.006 -7.266 1.00 0.00 H new ATOM 0 HG2 LYS A 30 40.380 4.775 -7.358 1.00 0.00 H new ATOM 0 HG3 LYS A 30 40.642 4.978 -9.079 1.00 0.00 H new ATOM 0 HD2 LYS A 30 38.684 3.649 -8.918 1.00 0.00 H new ATOM 0 HD3 LYS A 30 39.952 2.525 -9.365 1.00 0.00 H new ATOM 0 HE2 LYS A 30 40.146 1.805 -6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 30 38.861 2.916 -6.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 38.010 0.695 -6.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 37.385 1.763 -8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 38.629 0.687 -8.498 1.00 0.00 H new ATOM 504 N MET A 31 43.180 5.080 -5.486 1.00 0.00 N ATOM 505 CA MET A 31 43.065 5.788 -4.220 1.00 0.00 C ATOM 506 C MET A 31 43.975 7.004 -4.146 1.00 0.00 C ATOM 507 O MET A 31 43.553 8.102 -3.779 1.00 0.00 O ATOM 508 CB MET A 31 43.389 4.789 -3.074 1.00 0.00 C ATOM 509 CG MET A 31 43.327 5.331 -1.624 1.00 0.00 C ATOM 510 SD MET A 31 44.829 6.165 -0.990 1.00 0.00 S ATOM 511 CE MET A 31 46.003 4.781 -1.091 1.00 0.00 C ATOM 0 H MET A 31 43.522 4.125 -5.378 1.00 0.00 H new ATOM 0 HA MET A 31 42.047 6.167 -4.123 1.00 0.00 H new ATOM 0 HB2 MET A 31 42.697 3.950 -3.151 1.00 0.00 H new ATOM 0 HB3 MET A 31 44.390 4.393 -3.244 1.00 0.00 H new ATOM 0 HG2 MET A 31 42.496 6.033 -1.559 1.00 0.00 H new ATOM 0 HG3 MET A 31 43.094 4.499 -0.960 1.00 0.00 H new ATOM 0 HE1 MET A 31 46.835 4.959 -0.410 1.00 0.00 H new ATOM 0 HE2 MET A 31 45.499 3.855 -0.814 1.00 0.00 H new ATOM 0 HE3 MET A 31 46.380 4.698 -2.110 1.00 0.00 H new ATOM 521 N LEU A 32 45.257 6.824 -4.536 1.00 0.00 N ATOM 522 CA LEU A 32 46.293 7.833 -4.471 1.00 0.00 C ATOM 523 C LEU A 32 46.013 8.997 -5.433 1.00 0.00 C ATOM 524 O LEU A 32 46.092 10.173 -5.064 1.00 0.00 O ATOM 525 CB LEU A 32 47.631 7.121 -4.787 1.00 0.00 C ATOM 526 CG LEU A 32 48.918 7.949 -4.650 1.00 0.00 C ATOM 527 CD1 LEU A 32 49.256 8.219 -3.173 1.00 0.00 C ATOM 528 CD2 LEU A 32 50.088 7.242 -5.344 1.00 0.00 C ATOM 0 H LEU A 32 45.591 5.938 -4.914 1.00 0.00 H new ATOM 0 HA LEU A 32 46.331 8.285 -3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.716 6.255 -4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 32 47.580 6.744 -5.808 1.00 0.00 H new ATOM 0 HG LEU A 32 48.749 8.910 -5.137 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.172 8.807 -3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.439 8.770 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.397 7.272 -2.653 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.991 7.843 -5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.246 6.265 -4.887 1.00 0.00 H new ATOM 0 HD23 LEU A 32 49.860 7.115 -6.402 1.00 0.00 H new ATOM 540 N GLU A 33 45.627 8.677 -6.697 1.00 0.00 N ATOM 541 CA GLU A 33 45.238 9.624 -7.731 1.00 0.00 C ATOM 542 C GLU A 33 43.955 10.373 -7.407 1.00 0.00 C ATOM 543 O GLU A 33 43.890 11.584 -7.596 1.00 0.00 O ATOM 544 CB GLU A 33 45.090 8.905 -9.102 1.00 0.00 C ATOM 545 CG GLU A 33 44.750 9.799 -10.326 1.00 0.00 C ATOM 546 CD GLU A 33 45.865 10.783 -10.690 1.00 0.00 C ATOM 547 OE1 GLU A 33 47.001 10.310 -10.969 1.00 0.00 O ATOM 548 OE2 GLU A 33 45.585 12.009 -10.729 1.00 0.00 O ATOM 0 H GLU A 33 45.583 7.710 -7.018 1.00 0.00 H new ATOM 0 HA GLU A 33 46.038 10.363 -7.781 1.00 0.00 H new ATOM 0 HB2 GLU A 33 46.021 8.380 -9.313 1.00 0.00 H new ATOM 0 HB3 GLU A 33 44.311 8.148 -9.007 1.00 0.00 H new ATOM 0 HG2 GLU A 33 44.543 9.162 -11.186 1.00 0.00 H new ATOM 0 HG3 GLU A 33 43.837 10.357 -10.116 1.00 0.00 H new ATOM 555 N GLU A 34 42.902 9.678 -6.899 1.00 0.00 N ATOM 556 CA GLU A 34 41.641 10.286 -6.490 1.00 0.00 C ATOM 557 C GLU A 34 41.830 11.249 -5.333 1.00 0.00 C ATOM 558 O GLU A 34 41.246 12.330 -5.318 1.00 0.00 O ATOM 559 CB GLU A 34 40.593 9.191 -6.138 1.00 0.00 C ATOM 560 CG GLU A 34 39.141 9.666 -5.841 1.00 0.00 C ATOM 561 CD GLU A 34 38.885 10.187 -4.421 1.00 0.00 C ATOM 562 OE1 GLU A 34 38.284 11.285 -4.297 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.239 9.456 -3.460 1.00 0.00 O ATOM 0 H GLU A 34 42.922 8.667 -6.767 1.00 0.00 H new ATOM 0 HA GLU A 34 41.265 10.865 -7.334 1.00 0.00 H new ATOM 0 HB2 GLU A 34 40.554 8.482 -6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 34 40.955 8.645 -5.267 1.00 0.00 H new ATOM 0 HG2 GLU A 34 38.885 10.455 -6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 34 38.461 8.835 -6.031 1.00 0.00 H new ATOM 570 N THR A 35 42.673 10.878 -4.338 1.00 0.00 N ATOM 571 CA THR A 35 43.068 11.743 -3.226 1.00 0.00 C ATOM 572 C THR A 35 43.823 12.970 -3.725 1.00 0.00 C ATOM 573 O THR A 35 43.574 14.087 -3.278 1.00 0.00 O ATOM 574 CB THR A 35 43.913 11.031 -2.177 1.00 0.00 C ATOM 575 OG1 THR A 35 43.217 9.912 -1.640 1.00 0.00 O ATOM 576 CG2 THR A 35 44.225 11.958 -0.987 1.00 0.00 C ATOM 0 H THR A 35 43.098 9.952 -4.296 1.00 0.00 H new ATOM 0 HA THR A 35 42.136 12.046 -2.749 1.00 0.00 H new ATOM 0 HB THR A 35 44.830 10.723 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 35 43.254 9.168 -2.276 1.00 0.00 H new ATOM 0 HG21 THR A 35 44.829 11.421 -0.256 1.00 0.00 H new ATOM 0 HG22 THR A 35 44.774 12.831 -1.340 1.00 0.00 H new ATOM 0 HG23 THR A 35 43.293 12.279 -0.522 1.00 0.00 H new ATOM 584 N GLY A 36 44.754 12.780 -4.690 1.00 0.00 N ATOM 585 CA GLY A 36 45.395 13.879 -5.406 1.00 0.00 C ATOM 586 C GLY A 36 46.880 13.947 -5.203 1.00 0.00 C ATOM 587 O GLY A 36 47.454 15.031 -5.165 1.00 0.00 O ATOM 0 H GLY A 36 45.073 11.857 -4.985 1.00 0.00 H new ATOM 0 HA2 GLY A 36 45.187 13.777 -6.471 1.00 0.00 H new ATOM 0 HA3 GLY A 36 44.950 14.820 -5.083 1.00 0.00 H new ATOM 591 N THR A 37 47.552 12.785 -5.069 1.00 0.00 N ATOM 592 CA THR A 37 48.992 12.721 -4.837 1.00 0.00 C ATOM 593 C THR A 37 49.624 12.010 -6.014 1.00 0.00 C ATOM 594 O THR A 37 49.167 10.944 -6.419 1.00 0.00 O ATOM 595 CB THR A 37 49.346 11.994 -3.551 1.00 0.00 C ATOM 596 OG1 THR A 37 48.746 12.645 -2.441 1.00 0.00 O ATOM 597 CG2 THR A 37 50.861 11.957 -3.283 1.00 0.00 C ATOM 0 H THR A 37 47.103 11.871 -5.120 1.00 0.00 H new ATOM 0 HA THR A 37 49.370 13.738 -4.736 1.00 0.00 H new ATOM 0 HB THR A 37 48.979 10.975 -3.673 1.00 0.00 H new ATOM 0 HG1 THR A 37 48.979 12.168 -1.617 1.00 0.00 H new ATOM 0 HG21 THR A 37 51.053 11.425 -2.351 1.00 0.00 H new ATOM 0 HG22 THR A 37 51.363 11.444 -4.103 1.00 0.00 H new ATOM 0 HG23 THR A 37 51.242 12.975 -3.204 1.00 0.00 H new ATOM 605 N LYS A 38 50.698 12.576 -6.616 1.00 0.00 N ATOM 606 CA LYS A 38 51.391 11.934 -7.720 1.00 0.00 C ATOM 607 C LYS A 38 52.620 11.209 -7.196 1.00 0.00 C ATOM 608 O LYS A 38 53.560 11.836 -6.710 1.00 0.00 O ATOM 609 CB LYS A 38 51.842 12.964 -8.788 1.00 0.00 C ATOM 610 CG LYS A 38 50.695 13.754 -9.452 1.00 0.00 C ATOM 611 CD LYS A 38 49.694 12.919 -10.277 1.00 0.00 C ATOM 612 CE LYS A 38 50.312 12.218 -11.488 1.00 0.00 C ATOM 613 NZ LYS A 38 49.242 11.637 -12.321 1.00 0.00 N ATOM 0 H LYS A 38 51.091 13.477 -6.343 1.00 0.00 H new ATOM 0 HA LYS A 38 50.697 11.233 -8.184 1.00 0.00 H new ATOM 0 HB2 LYS A 38 52.529 13.671 -8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 38 52.400 12.440 -9.564 1.00 0.00 H new ATOM 0 HG2 LYS A 38 50.144 14.281 -8.673 1.00 0.00 H new ATOM 0 HG3 LYS A 38 51.131 14.512 -10.103 1.00 0.00 H new ATOM 0 HD2 LYS A 38 49.242 12.169 -9.628 1.00 0.00 H new ATOM 0 HD3 LYS A 38 48.890 13.570 -10.619 1.00 0.00 H new ATOM 0 HE2 LYS A 38 50.897 12.928 -12.073 1.00 0.00 H new ATOM 0 HE3 LYS A 38 50.996 11.436 -11.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 49.644 10.907 -12.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 48.519 11.209 -11.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 48.808 12.384 -12.899 1.00 0.00 H new ATOM 627 N VAL A 39 52.656 9.859 -7.303 1.00 0.00 N ATOM 628 CA VAL A 39 53.848 9.063 -7.045 1.00 0.00 C ATOM 629 C VAL A 39 53.943 8.118 -8.225 1.00 0.00 C ATOM 630 O VAL A 39 52.938 7.534 -8.632 1.00 0.00 O ATOM 631 CB VAL A 39 53.819 8.256 -5.741 1.00 0.00 C ATOM 632 CG1 VAL A 39 55.133 7.468 -5.548 1.00 0.00 C ATOM 633 CG2 VAL A 39 53.574 9.193 -4.542 1.00 0.00 C ATOM 0 H VAL A 39 51.846 9.302 -7.574 1.00 0.00 H new ATOM 0 HA VAL A 39 54.703 9.729 -6.928 1.00 0.00 H new ATOM 0 HB VAL A 39 53.001 7.538 -5.802 1.00 0.00 H new ATOM 0 HG11 VAL A 39 55.086 6.905 -4.616 1.00 0.00 H new ATOM 0 HG12 VAL A 39 55.270 6.779 -6.382 1.00 0.00 H new ATOM 0 HG13 VAL A 39 55.972 8.163 -5.510 1.00 0.00 H new ATOM 0 HG21 VAL A 39 53.555 8.609 -3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 39 54.374 9.931 -4.487 1.00 0.00 H new ATOM 0 HG23 VAL A 39 52.619 9.703 -4.668 1.00 0.00 H new ATOM 643 N SER A 40 55.139 7.949 -8.838 1.00 0.00 N ATOM 644 CA SER A 40 55.347 6.986 -9.912 1.00 0.00 C ATOM 645 C SER A 40 55.206 5.540 -9.443 1.00 0.00 C ATOM 646 O SER A 40 55.663 5.167 -8.368 1.00 0.00 O ATOM 647 CB SER A 40 56.747 7.125 -10.561 1.00 0.00 C ATOM 648 OG SER A 40 56.913 8.421 -11.131 1.00 0.00 O ATOM 0 H SER A 40 55.974 8.480 -8.593 1.00 0.00 H new ATOM 0 HA SER A 40 54.569 7.215 -10.640 1.00 0.00 H new ATOM 0 HB2 SER A 40 57.519 6.950 -9.812 1.00 0.00 H new ATOM 0 HB3 SER A 40 56.873 6.365 -11.332 1.00 0.00 H new ATOM 0 HG SER A 40 57.804 8.489 -11.534 1.00 0.00 H new ATOM 654 N ILE A 41 54.589 4.669 -10.274 1.00 0.00 N ATOM 655 CA ILE A 41 54.286 3.274 -9.952 1.00 0.00 C ATOM 656 C ILE A 41 55.544 2.444 -9.731 1.00 0.00 C ATOM 657 O ILE A 41 55.594 1.588 -8.848 1.00 0.00 O ATOM 658 CB ILE A 41 53.356 2.642 -10.990 1.00 0.00 C ATOM 659 CG1 ILE A 41 52.008 3.407 -11.071 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.081 1.147 -10.680 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.218 3.483 -9.757 1.00 0.00 C ATOM 0 H ILE A 41 54.284 4.934 -11.210 1.00 0.00 H new ATOM 0 HA ILE A 41 53.750 3.280 -9.003 1.00 0.00 H new ATOM 0 HB ILE A 41 53.866 2.709 -11.951 1.00 0.00 H new ATOM 0 HG12 ILE A 41 52.205 4.422 -11.417 1.00 0.00 H new ATOM 0 HG13 ILE A 41 51.382 2.929 -11.825 1.00 0.00 H new ATOM 0 HG21 ILE A 41 52.417 0.734 -11.439 1.00 0.00 H new ATOM 0 HG22 ILE A 41 54.021 0.596 -10.682 1.00 0.00 H new ATOM 0 HG23 ILE A 41 52.611 1.059 -9.700 1.00 0.00 H new ATOM 0 HD11 ILE A 41 50.294 4.037 -9.920 1.00 0.00 H new ATOM 0 HD12 ILE A 41 50.982 2.475 -9.416 1.00 0.00 H new ATOM 0 HD13 ILE A 41 51.817 3.991 -9.001 1.00 0.00 H new ATOM 673 N SER A 42 56.607 2.692 -10.533 1.00 0.00 N ATOM 674 CA SER A 42 57.840 1.916 -10.573 1.00 0.00 C ATOM 675 C SER A 42 58.555 1.849 -9.235 1.00 0.00 C ATOM 676 O SER A 42 59.026 0.793 -8.831 1.00 0.00 O ATOM 677 CB SER A 42 58.859 2.522 -11.567 1.00 0.00 C ATOM 678 OG SER A 42 58.313 2.560 -12.879 1.00 0.00 O ATOM 0 H SER A 42 56.615 3.472 -11.190 1.00 0.00 H new ATOM 0 HA SER A 42 57.519 0.919 -10.874 1.00 0.00 H new ATOM 0 HB2 SER A 42 59.130 3.529 -11.250 1.00 0.00 H new ATOM 0 HB3 SER A 42 59.774 1.930 -11.565 1.00 0.00 H new ATOM 0 HG SER A 42 58.969 2.947 -13.495 1.00 0.00 H new ATOM 684 N THR A 43 58.646 2.973 -8.495 1.00 0.00 N ATOM 685 CA THR A 43 59.212 2.983 -7.147 1.00 0.00 C ATOM 686 C THR A 43 58.288 2.335 -6.119 1.00 0.00 C ATOM 687 O THR A 43 58.756 1.642 -5.218 1.00 0.00 O ATOM 688 CB THR A 43 59.677 4.387 -6.740 1.00 0.00 C ATOM 689 OG1 THR A 43 60.385 4.392 -5.505 1.00 0.00 O ATOM 690 CG2 THR A 43 58.509 5.381 -6.648 1.00 0.00 C ATOM 0 H THR A 43 58.330 3.887 -8.819 1.00 0.00 H new ATOM 0 HA THR A 43 60.104 2.357 -7.169 1.00 0.00 H new ATOM 0 HB THR A 43 60.355 4.704 -7.533 1.00 0.00 H new ATOM 0 HG1 THR A 43 60.661 5.307 -5.290 1.00 0.00 H new ATOM 0 HG21 THR A 43 58.887 6.361 -6.357 1.00 0.00 H new ATOM 0 HG22 THR A 43 58.017 5.455 -7.618 1.00 0.00 H new ATOM 0 HG23 THR A 43 57.793 5.033 -5.904 1.00 0.00 H new ATOM 698 N VAL A 44 56.945 2.481 -6.255 1.00 0.00 N ATOM 699 CA VAL A 44 55.960 1.893 -5.347 1.00 0.00 C ATOM 700 C VAL A 44 56.014 0.371 -5.365 1.00 0.00 C ATOM 701 O VAL A 44 56.058 -0.255 -4.306 1.00 0.00 O ATOM 702 CB VAL A 44 54.536 2.382 -5.643 1.00 0.00 C ATOM 703 CG1 VAL A 44 53.477 1.642 -4.795 1.00 0.00 C ATOM 704 CG2 VAL A 44 54.460 3.897 -5.366 1.00 0.00 C ATOM 0 H VAL A 44 56.524 3.019 -7.012 1.00 0.00 H new ATOM 0 HA VAL A 44 56.226 2.231 -4.346 1.00 0.00 H new ATOM 0 HB VAL A 44 54.316 2.172 -6.690 1.00 0.00 H new ATOM 0 HG11 VAL A 44 52.485 2.022 -5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 44 53.520 0.574 -5.010 1.00 0.00 H new ATOM 0 HG13 VAL A 44 53.678 1.807 -3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 44 53.451 4.255 -5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 44 54.705 4.089 -4.321 1.00 0.00 H new ATOM 0 HG23 VAL A 44 55.169 4.420 -6.007 1.00 0.00 H new ATOM 714 N LYS A 45 56.083 -0.278 -6.558 1.00 0.00 N ATOM 715 CA LYS A 45 56.192 -1.734 -6.637 1.00 0.00 C ATOM 716 C LYS A 45 57.469 -2.275 -5.993 1.00 0.00 C ATOM 717 O LYS A 45 57.448 -3.312 -5.329 1.00 0.00 O ATOM 718 CB LYS A 45 56.086 -2.274 -8.099 1.00 0.00 C ATOM 719 CG LYS A 45 57.206 -1.826 -9.055 1.00 0.00 C ATOM 720 CD LYS A 45 57.240 -2.523 -10.425 1.00 0.00 C ATOM 721 CE LYS A 45 56.251 -1.992 -11.455 1.00 0.00 C ATOM 722 NZ LYS A 45 56.629 -2.545 -12.770 1.00 0.00 N ATOM 0 H LYS A 45 56.064 0.192 -7.463 1.00 0.00 H new ATOM 0 HA LYS A 45 55.337 -2.100 -6.068 1.00 0.00 H new ATOM 0 HB2 LYS A 45 56.076 -3.363 -8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 45 55.129 -1.959 -8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 45 57.110 -0.752 -9.218 1.00 0.00 H new ATOM 0 HG3 LYS A 45 58.164 -1.989 -8.562 1.00 0.00 H new ATOM 0 HD2 LYS A 45 58.247 -2.434 -10.834 1.00 0.00 H new ATOM 0 HD3 LYS A 45 57.049 -3.586 -10.277 1.00 0.00 H new ATOM 0 HE2 LYS A 45 55.234 -2.286 -11.195 1.00 0.00 H new ATOM 0 HE3 LYS A 45 56.272 -0.902 -11.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 55.969 -2.198 -13.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 57.595 -2.243 -13.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 56.590 -3.584 -12.734 1.00 0.00 H new ATOM 736 N ARG A 46 58.605 -1.552 -6.138 1.00 0.00 N ATOM 737 CA ARG A 46 59.882 -1.865 -5.530 1.00 0.00 C ATOM 738 C ARG A 46 59.842 -1.778 -4.016 1.00 0.00 C ATOM 739 O ARG A 46 60.386 -2.652 -3.346 1.00 0.00 O ATOM 740 CB ARG A 46 61.001 -0.972 -6.120 1.00 0.00 C ATOM 741 CG ARG A 46 61.272 -1.333 -7.594 1.00 0.00 C ATOM 742 CD ARG A 46 62.302 -0.434 -8.287 1.00 0.00 C ATOM 743 NE ARG A 46 62.290 -0.770 -9.756 1.00 0.00 N ATOM 744 CZ ARG A 46 63.089 -1.729 -10.315 1.00 0.00 C ATOM 745 NH1 ARG A 46 63.984 -2.419 -9.556 1.00 0.00 N ATOM 746 NH2 ARG A 46 62.973 -1.993 -11.649 1.00 0.00 N ATOM 0 H ARG A 46 58.638 -0.706 -6.707 1.00 0.00 H new ATOM 0 HA ARG A 46 60.108 -2.904 -5.771 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.713 0.077 -6.045 1.00 0.00 H new ATOM 0 HB3 ARG A 46 61.914 -1.094 -5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 46 61.617 -2.366 -7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 46 60.334 -1.282 -8.146 1.00 0.00 H new ATOM 0 HD2 ARG A 46 62.057 0.617 -8.133 1.00 0.00 H new ATOM 0 HD3 ARG A 46 63.295 -0.595 -7.866 1.00 0.00 H new ATOM 0 HE ARG A 46 61.653 -0.256 -10.365 1.00 0.00 H new ATOM 0 HH11 ARG A 46 64.064 -2.223 -8.558 1.00 0.00 H new ATOM 0 HH12 ARG A 46 64.574 -3.132 -9.985 1.00 0.00 H new ATOM 0 HH21 ARG A 46 62.298 -1.478 -12.214 1.00 0.00 H new ATOM 0 HH22 ARG A 46 63.562 -2.705 -12.081 1.00 0.00 H new ATOM 760 N VAL A 47 59.149 -0.764 -3.434 1.00 0.00 N ATOM 761 CA VAL A 47 58.932 -0.661 -1.990 1.00 0.00 C ATOM 762 C VAL A 47 58.148 -1.847 -1.444 1.00 0.00 C ATOM 763 O VAL A 47 58.562 -2.452 -0.453 1.00 0.00 O ATOM 764 CB VAL A 47 58.227 0.647 -1.608 1.00 0.00 C ATOM 765 CG1 VAL A 47 57.777 0.672 -0.126 1.00 0.00 C ATOM 766 CG2 VAL A 47 59.190 1.825 -1.866 1.00 0.00 C ATOM 0 H VAL A 47 58.730 -0.001 -3.965 1.00 0.00 H new ATOM 0 HA VAL A 47 59.923 -0.665 -1.536 1.00 0.00 H new ATOM 0 HB VAL A 47 57.329 0.730 -2.220 1.00 0.00 H new ATOM 0 HG11 VAL A 47 57.284 1.620 0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 47 57.082 -0.148 0.057 1.00 0.00 H new ATOM 0 HG13 VAL A 47 58.648 0.561 0.520 1.00 0.00 H new ATOM 0 HG21 VAL A 47 58.700 2.761 -1.598 1.00 0.00 H new ATOM 0 HG22 VAL A 47 60.088 1.700 -1.261 1.00 0.00 H new ATOM 0 HG23 VAL A 47 59.463 1.847 -2.921 1.00 0.00 H new ATOM 776 N LEU A 48 57.033 -2.264 -2.097 1.00 0.00 N ATOM 777 CA LEU A 48 56.314 -3.463 -1.687 1.00 0.00 C ATOM 778 C LEU A 48 57.132 -4.739 -1.848 1.00 0.00 C ATOM 779 O LEU A 48 57.147 -5.570 -0.942 1.00 0.00 O ATOM 780 CB LEU A 48 54.949 -3.666 -2.410 1.00 0.00 C ATOM 781 CG LEU A 48 53.789 -2.752 -1.938 1.00 0.00 C ATOM 782 CD1 LEU A 48 53.870 -1.299 -2.421 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.442 -3.362 -2.365 1.00 0.00 C ATOM 0 H LEU A 48 56.628 -1.782 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 48 56.123 -3.283 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 48 55.099 -3.508 -3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.643 -4.704 -2.281 1.00 0.00 H new ATOM 0 HG LEU A 48 53.879 -2.706 -0.853 1.00 0.00 H new ATOM 0 HD11 LEU A 48 53.015 -0.740 -2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 48 54.792 -0.845 -2.057 1.00 0.00 H new ATOM 0 HD13 LEU A 48 53.860 -1.277 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 48 51.629 -2.717 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.412 -3.453 -3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 48 52.330 -4.349 -1.915 1.00 0.00 H new ATOM 795 N TYR A 49 57.862 -4.916 -2.975 1.00 0.00 N ATOM 796 CA TYR A 49 58.728 -6.067 -3.203 1.00 0.00 C ATOM 797 C TYR A 49 59.862 -6.154 -2.178 1.00 0.00 C ATOM 798 O TYR A 49 60.099 -7.209 -1.588 1.00 0.00 O ATOM 799 CB TYR A 49 59.280 -6.007 -4.661 1.00 0.00 C ATOM 800 CG TYR A 49 60.151 -7.183 -5.026 1.00 0.00 C ATOM 801 CD1 TYR A 49 59.569 -8.439 -5.269 1.00 0.00 C ATOM 802 CD2 TYR A 49 61.544 -7.042 -5.153 1.00 0.00 C ATOM 803 CE1 TYR A 49 60.364 -9.536 -5.623 1.00 0.00 C ATOM 804 CE2 TYR A 49 62.343 -8.139 -5.510 1.00 0.00 C ATOM 805 CZ TYR A 49 61.750 -9.387 -5.746 1.00 0.00 C ATOM 806 OH TYR A 49 62.544 -10.495 -6.112 1.00 0.00 O ATOM 0 H TYR A 49 57.857 -4.252 -3.749 1.00 0.00 H new ATOM 0 HA TYR A 49 58.138 -6.975 -3.075 1.00 0.00 H new ATOM 0 HB2 TYR A 49 58.442 -5.957 -5.356 1.00 0.00 H new ATOM 0 HB3 TYR A 49 59.853 -5.088 -4.786 1.00 0.00 H new ATOM 0 HD1 TYR A 49 58.499 -8.559 -5.182 1.00 0.00 H new ATOM 0 HD2 TYR A 49 62.003 -6.081 -4.974 1.00 0.00 H new ATOM 0 HE1 TYR A 49 59.907 -10.498 -5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 49 63.413 -8.022 -5.603 1.00 0.00 H new ATOM 0 HH TYR A 49 63.485 -10.224 -6.155 1.00 0.00 H new ATOM 816 N ARG A 50 60.560 -5.025 -1.902 1.00 0.00 N ATOM 817 CA ARG A 50 61.606 -4.936 -0.898 1.00 0.00 C ATOM 818 C ARG A 50 61.101 -5.211 0.510 1.00 0.00 C ATOM 819 O ARG A 50 61.709 -5.981 1.248 1.00 0.00 O ATOM 820 CB ARG A 50 62.272 -3.538 -0.960 1.00 0.00 C ATOM 821 CG ARG A 50 63.439 -3.299 0.014 1.00 0.00 C ATOM 822 CD ARG A 50 64.071 -1.907 -0.164 1.00 0.00 C ATOM 823 NE ARG A 50 64.786 -1.873 -1.483 1.00 0.00 N ATOM 824 CZ ARG A 50 65.023 -0.717 -2.176 1.00 0.00 C ATOM 825 NH1 ARG A 50 65.683 -0.779 -3.366 1.00 0.00 N ATOM 826 NH2 ARG A 50 64.603 0.481 -1.683 1.00 0.00 N ATOM 0 H ARG A 50 60.396 -4.144 -2.389 1.00 0.00 H new ATOM 0 HA ARG A 50 62.337 -5.711 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 50 62.634 -3.375 -1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 50 61.507 -2.785 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 50 63.082 -3.406 1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 50 64.200 -4.064 -0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 50 63.302 -1.135 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 50 64.767 -1.700 0.649 1.00 0.00 H new ATOM 0 HE ARG A 50 65.111 -2.754 -1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 50 65.994 -1.680 -3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 50 65.866 0.075 -3.893 1.00 0.00 H new ATOM 0 HH21 ARG A 50 64.108 0.521 -0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 50 64.783 1.339 -2.205 1.00 0.00 H new ATOM 840 N HIS A 51 59.945 -4.621 0.903 1.00 0.00 N ATOM 841 CA HIS A 51 59.328 -4.840 2.204 1.00 0.00 C ATOM 842 C HIS A 51 58.786 -6.263 2.366 1.00 0.00 C ATOM 843 O HIS A 51 58.766 -6.823 3.459 1.00 0.00 O ATOM 844 CB HIS A 51 58.212 -3.799 2.479 1.00 0.00 C ATOM 845 CG HIS A 51 57.791 -3.713 3.924 1.00 0.00 C ATOM 846 ND1 HIS A 51 57.038 -4.645 4.608 1.00 0.00 N ATOM 847 CD2 HIS A 51 58.122 -2.764 4.843 1.00 0.00 C ATOM 848 CE1 HIS A 51 56.948 -4.211 5.891 1.00 0.00 C ATOM 849 NE2 HIS A 51 57.587 -3.074 6.079 1.00 0.00 N ATOM 0 H HIS A 51 59.422 -3.977 0.309 1.00 0.00 H new ATOM 0 HA HIS A 51 60.117 -4.709 2.945 1.00 0.00 H new ATOM 0 HB2 HIS A 51 58.558 -2.818 2.154 1.00 0.00 H new ATOM 0 HB3 HIS A 51 57.341 -4.047 1.872 1.00 0.00 H new ATOM 0 HD2 HIS A 51 58.720 -1.889 4.635 1.00 0.00 H new ATOM 0 HE1 HIS A 51 56.414 -4.737 6.668 1.00 0.00 H new ATOM 0 HE2 HIS A 51 57.669 -2.541 6.945 1.00 0.00 H new ATOM 857 N ASN A 52 58.279 -6.897 1.283 1.00 0.00 N ATOM 858 CA ASN A 52 57.929 -8.311 1.291 1.00 0.00 C ATOM 859 C ASN A 52 59.152 -9.212 1.510 1.00 0.00 C ATOM 860 O ASN A 52 59.096 -10.144 2.309 1.00 0.00 O ATOM 861 CB ASN A 52 57.201 -8.666 -0.040 1.00 0.00 C ATOM 862 CG ASN A 52 56.649 -10.094 -0.094 1.00 0.00 C ATOM 863 OD1 ASN A 52 57.161 -10.946 -0.821 1.00 0.00 O ATOM 864 ND2 ASN A 52 55.562 -10.354 0.680 1.00 0.00 N ATOM 0 H ASN A 52 58.107 -6.434 0.391 1.00 0.00 H new ATOM 0 HA ASN A 52 57.260 -8.494 2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 52 56.380 -7.965 -0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 52 57.895 -8.525 -0.869 1.00 0.00 H new ATOM 0 HD21 ASN A 52 55.141 -11.283 0.672 1.00 0.00 H new ATOM 0 HD22 ASN A 52 55.168 -9.620 1.269 1.00 0.00 H new