USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=13 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+ -164:sc= 0.2 (180deg=0.13) USER MOD Single : A 18 GLN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0876 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 -167:sc= -0.108 (180deg=-0.372) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 HE2:sc= -0.579 K(o=-0.58,f=-1.3) USER MOD Single : A 52 ASN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 52.043 7.889 1.997 1.00 0.00 N ATOM 138 CA GLU A 10 53.038 6.914 2.412 1.00 0.00 C ATOM 139 C GLU A 10 52.582 6.192 3.666 1.00 0.00 C ATOM 140 O GLU A 10 52.691 4.973 3.775 1.00 0.00 O ATOM 141 CB GLU A 10 54.421 7.583 2.655 1.00 0.00 C ATOM 142 CG GLU A 10 55.581 6.606 3.000 1.00 0.00 C ATOM 143 CD GLU A 10 55.997 5.743 1.805 1.00 0.00 C ATOM 144 OE1 GLU A 10 55.832 4.499 1.876 1.00 0.00 O ATOM 145 OE2 GLU A 10 56.504 6.335 0.816 1.00 0.00 O ATOM 0 HA GLU A 10 53.149 6.190 1.605 1.00 0.00 H new ATOM 0 HB2 GLU A 10 54.695 8.146 1.763 1.00 0.00 H new ATOM 0 HB3 GLU A 10 54.320 8.303 3.468 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.441 7.177 3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 10 55.274 5.959 3.822 1.00 0.00 H new ATOM 152 N ARG A 11 52.028 6.961 4.632 1.00 0.00 N ATOM 153 CA ARG A 11 51.580 6.494 5.929 1.00 0.00 C ATOM 154 C ARG A 11 50.433 5.494 5.797 1.00 0.00 C ATOM 155 O ARG A 11 50.433 4.427 6.410 1.00 0.00 O ATOM 156 CB ARG A 11 51.134 7.707 6.777 1.00 0.00 C ATOM 157 CG ARG A 11 51.005 7.438 8.285 1.00 0.00 C ATOM 158 CD ARG A 11 52.384 7.533 8.955 1.00 0.00 C ATOM 159 NE ARG A 11 52.259 7.128 10.390 1.00 0.00 N ATOM 160 CZ ARG A 11 53.246 7.374 11.306 1.00 0.00 C ATOM 161 NH1 ARG A 11 53.092 6.933 12.585 1.00 0.00 N ATOM 162 NH2 ARG A 11 54.368 8.055 10.940 1.00 0.00 N ATOM 0 H ARG A 11 51.883 7.963 4.506 1.00 0.00 H new ATOM 0 HA ARG A 11 52.408 5.982 6.419 1.00 0.00 H new ATOM 0 HB2 ARG A 11 51.848 8.517 6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 11 50.172 8.058 6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.323 8.159 8.734 1.00 0.00 H new ATOM 0 HG3 ARG A 11 50.578 6.449 8.451 1.00 0.00 H new ATOM 0 HD2 ARG A 11 53.097 6.887 8.442 1.00 0.00 H new ATOM 0 HD3 ARG A 11 52.768 8.551 8.883 1.00 0.00 H new ATOM 0 HE ARG A 11 51.410 6.653 10.696 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.248 6.426 12.851 1.00 0.00 H new ATOM 0 HH12 ARG A 11 53.820 7.110 13.277 1.00 0.00 H new ATOM 0 HH21 ARG A 11 54.475 8.384 9.980 1.00 0.00 H new ATOM 0 HH22 ARG A 11 55.101 8.236 11.626 1.00 0.00 H new ATOM 176 N THR A 12 49.442 5.810 4.921 1.00 0.00 N ATOM 177 CA THR A 12 48.338 4.920 4.562 1.00 0.00 C ATOM 178 C THR A 12 48.828 3.669 3.856 1.00 0.00 C ATOM 179 O THR A 12 48.406 2.561 4.185 1.00 0.00 O ATOM 180 CB THR A 12 47.271 5.604 3.708 1.00 0.00 C ATOM 181 OG1 THR A 12 46.718 6.711 4.410 1.00 0.00 O ATOM 182 CG2 THR A 12 46.099 4.668 3.356 1.00 0.00 C ATOM 0 H THR A 12 49.400 6.710 4.443 1.00 0.00 H new ATOM 0 HA THR A 12 47.877 4.638 5.509 1.00 0.00 H new ATOM 0 HB THR A 12 47.773 5.912 2.791 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.037 7.144 3.854 1.00 0.00 H new ATOM 0 HG21 THR A 12 45.372 5.208 2.749 1.00 0.00 H new ATOM 0 HG22 THR A 12 46.473 3.810 2.797 1.00 0.00 H new ATOM 0 HG23 THR A 12 45.621 4.323 4.273 1.00 0.00 H new ATOM 190 N LEU A 13 49.764 3.808 2.881 1.00 0.00 N ATOM 191 CA LEU A 13 50.288 2.696 2.100 1.00 0.00 C ATOM 192 C LEU A 13 51.002 1.668 2.955 1.00 0.00 C ATOM 193 O LEU A 13 50.719 0.475 2.843 1.00 0.00 O ATOM 194 CB LEU A 13 51.246 3.238 1.000 1.00 0.00 C ATOM 195 CG LEU A 13 51.877 2.213 0.023 1.00 0.00 C ATOM 196 CD1 LEU A 13 52.158 2.889 -1.332 1.00 0.00 C ATOM 197 CD2 LEU A 13 53.173 1.548 0.524 1.00 0.00 C ATOM 0 H LEU A 13 50.168 4.709 2.626 1.00 0.00 H new ATOM 0 HA LEU A 13 49.439 2.190 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 13 50.697 3.970 0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.057 3.772 1.495 1.00 0.00 H new ATOM 0 HG LEU A 13 51.140 1.415 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 13 52.601 2.164 -2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 51.224 3.261 -1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 13 52.848 3.721 -1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 13 53.537 0.848 -0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 53.928 2.313 0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 13 52.972 1.012 1.451 1.00 0.00 H new ATOM 209 N VAL A 14 51.903 2.107 3.873 1.00 0.00 N ATOM 210 CA VAL A 14 52.665 1.199 4.718 1.00 0.00 C ATOM 211 C VAL A 14 51.791 0.480 5.732 1.00 0.00 C ATOM 212 O VAL A 14 52.015 -0.699 6.011 1.00 0.00 O ATOM 213 CB VAL A 14 53.873 1.852 5.409 1.00 0.00 C ATOM 214 CG1 VAL A 14 54.828 2.385 4.319 1.00 0.00 C ATOM 215 CG2 VAL A 14 53.477 2.956 6.409 1.00 0.00 C ATOM 0 H VAL A 14 52.108 3.093 4.034 1.00 0.00 H new ATOM 0 HA VAL A 14 53.068 0.458 4.027 1.00 0.00 H new ATOM 0 HB VAL A 14 54.377 1.096 6.011 1.00 0.00 H new ATOM 0 HG11 VAL A 14 55.693 2.853 4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 14 55.160 1.559 3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.307 3.120 3.706 1.00 0.00 H new ATOM 0 HG21 VAL A 14 54.375 3.376 6.862 1.00 0.00 H new ATOM 0 HG22 VAL A 14 52.933 3.742 5.886 1.00 0.00 H new ATOM 0 HG23 VAL A 14 52.843 2.532 7.187 1.00 0.00 H new ATOM 225 N ARG A 15 50.753 1.154 6.292 1.00 0.00 N ATOM 226 CA ARG A 15 49.762 0.508 7.134 1.00 0.00 C ATOM 227 C ARG A 15 48.928 -0.523 6.381 1.00 0.00 C ATOM 228 O ARG A 15 48.836 -1.679 6.797 1.00 0.00 O ATOM 229 CB ARG A 15 48.822 1.579 7.753 1.00 0.00 C ATOM 230 CG ARG A 15 47.712 1.051 8.688 1.00 0.00 C ATOM 231 CD ARG A 15 48.220 0.388 9.977 1.00 0.00 C ATOM 232 NE ARG A 15 48.764 1.445 10.899 1.00 0.00 N ATOM 233 CZ ARG A 15 48.039 1.996 11.919 1.00 0.00 C ATOM 234 NH1 ARG A 15 48.647 2.879 12.763 1.00 0.00 N ATOM 235 NH2 ARG A 15 46.727 1.672 12.095 1.00 0.00 N ATOM 0 H ARG A 15 50.597 2.154 6.162 1.00 0.00 H new ATOM 0 HA ARG A 15 50.306 -0.022 7.916 1.00 0.00 H new ATOM 0 HB2 ARG A 15 49.432 2.289 8.312 1.00 0.00 H new ATOM 0 HB3 ARG A 15 48.351 2.133 6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 15 47.057 1.880 8.956 1.00 0.00 H new ATOM 0 HG3 ARG A 15 47.106 0.330 8.139 1.00 0.00 H new ATOM 0 HD2 ARG A 15 47.410 -0.154 10.465 1.00 0.00 H new ATOM 0 HD3 ARG A 15 48.996 -0.341 9.743 1.00 0.00 H new ATOM 0 HE ARG A 15 49.721 1.767 10.756 1.00 0.00 H new ATOM 0 HH11 ARG A 15 49.629 3.120 12.628 1.00 0.00 H new ATOM 0 HH12 ARG A 15 48.119 3.298 13.529 1.00 0.00 H new ATOM 0 HH21 ARG A 15 46.275 1.012 11.462 1.00 0.00 H new ATOM 0 HH22 ARG A 15 46.197 2.090 12.860 1.00 0.00 H new ATOM 249 N LYS A 16 48.345 -0.159 5.211 1.00 0.00 N ATOM 250 CA LYS A 16 47.474 -1.065 4.482 1.00 0.00 C ATOM 251 C LYS A 16 48.155 -2.282 3.891 1.00 0.00 C ATOM 252 O LYS A 16 47.622 -3.380 4.005 1.00 0.00 O ATOM 253 CB LYS A 16 46.663 -0.361 3.363 1.00 0.00 C ATOM 254 CG LYS A 16 45.574 0.572 3.923 1.00 0.00 C ATOM 255 CD LYS A 16 44.619 1.093 2.837 1.00 0.00 C ATOM 256 CE LYS A 16 43.450 1.893 3.417 1.00 0.00 C ATOM 257 NZ LYS A 16 42.479 2.203 2.351 1.00 0.00 N ATOM 0 H LYS A 16 48.472 0.752 4.770 1.00 0.00 H new ATOM 0 HA LYS A 16 46.800 -1.416 5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.342 0.215 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.199 -1.114 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 16 44.999 0.039 4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.048 1.418 4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 16 45.174 1.721 2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 16 44.230 0.250 2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 16 42.965 1.323 4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 16 43.817 2.816 3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 41.840 2.958 2.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.987 2.518 1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 41.924 1.352 2.129 1.00 0.00 H new ATOM 271 N VAL A 17 49.346 -2.142 3.256 1.00 0.00 N ATOM 272 CA VAL A 17 50.018 -3.275 2.622 1.00 0.00 C ATOM 273 C VAL A 17 50.469 -4.343 3.613 1.00 0.00 C ATOM 274 O VAL A 17 50.376 -5.540 3.348 1.00 0.00 O ATOM 275 CB VAL A 17 51.167 -2.823 1.713 1.00 0.00 C ATOM 276 CG1 VAL A 17 52.381 -2.273 2.488 1.00 0.00 C ATOM 277 CG2 VAL A 17 51.583 -3.975 0.777 1.00 0.00 C ATOM 0 H VAL A 17 49.847 -1.257 3.176 1.00 0.00 H new ATOM 0 HA VAL A 17 49.266 -3.750 1.992 1.00 0.00 H new ATOM 0 HB VAL A 17 50.792 -1.989 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 17 53.156 -1.972 1.784 1.00 0.00 H new ATOM 0 HG12 VAL A 17 52.074 -1.411 3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 17 52.772 -3.047 3.149 1.00 0.00 H new ATOM 0 HG21 VAL A 17 52.400 -3.645 0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 17 51.911 -4.827 1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 17 50.733 -4.268 0.161 1.00 0.00 H new ATOM 287 N GLN A 18 50.962 -3.932 4.801 1.00 0.00 N ATOM 288 CA GLN A 18 51.380 -4.842 5.844 1.00 0.00 C ATOM 289 C GLN A 18 50.225 -5.479 6.603 1.00 0.00 C ATOM 290 O GLN A 18 50.260 -6.679 6.871 1.00 0.00 O ATOM 291 CB GLN A 18 52.356 -4.117 6.803 1.00 0.00 C ATOM 292 CG GLN A 18 53.700 -3.800 6.090 1.00 0.00 C ATOM 293 CD GLN A 18 54.706 -3.034 6.953 1.00 0.00 C ATOM 294 OE1 GLN A 18 55.832 -3.495 7.165 1.00 0.00 O ATOM 295 NE2 GLN A 18 54.310 -1.821 7.415 1.00 0.00 N ATOM 0 H GLN A 18 51.075 -2.949 5.047 1.00 0.00 H new ATOM 0 HA GLN A 18 51.891 -5.673 5.358 1.00 0.00 H new ATOM 0 HB2 GLN A 18 51.902 -3.193 7.160 1.00 0.00 H new ATOM 0 HB3 GLN A 18 52.542 -4.739 7.678 1.00 0.00 H new ATOM 0 HG2 GLN A 18 54.155 -4.736 5.766 1.00 0.00 H new ATOM 0 HG3 GLN A 18 53.493 -3.219 5.192 1.00 0.00 H new ATOM 0 HE21 GLN A 18 53.369 -1.481 7.215 1.00 0.00 H new ATOM 0 HE22 GLN A 18 54.953 -1.249 7.962 1.00 0.00 H new ATOM 304 N ILE A 19 49.166 -4.714 6.971 1.00 0.00 N ATOM 305 CA ILE A 19 47.971 -5.274 7.597 1.00 0.00 C ATOM 306 C ILE A 19 47.162 -6.158 6.646 1.00 0.00 C ATOM 307 O ILE A 19 46.746 -7.254 7.016 1.00 0.00 O ATOM 308 CB ILE A 19 47.092 -4.183 8.223 1.00 0.00 C ATOM 309 CG1 ILE A 19 47.826 -3.438 9.375 1.00 0.00 C ATOM 310 CG2 ILE A 19 45.742 -4.744 8.731 1.00 0.00 C ATOM 311 CD1 ILE A 19 48.229 -4.303 10.577 1.00 0.00 C ATOM 0 H ILE A 19 49.129 -3.703 6.838 1.00 0.00 H new ATOM 0 HA ILE A 19 48.326 -5.920 8.400 1.00 0.00 H new ATOM 0 HB ILE A 19 46.885 -3.467 7.428 1.00 0.00 H new ATOM 0 HG12 ILE A 19 48.724 -2.973 8.968 1.00 0.00 H new ATOM 0 HG13 ILE A 19 47.183 -2.633 9.730 1.00 0.00 H new ATOM 0 HG21 ILE A 19 45.153 -3.937 9.166 1.00 0.00 H new ATOM 0 HG22 ILE A 19 45.194 -5.184 7.898 1.00 0.00 H new ATOM 0 HG23 ILE A 19 45.927 -5.507 9.488 1.00 0.00 H new ATOM 0 HD11 ILE A 19 48.733 -3.683 11.319 1.00 0.00 H new ATOM 0 HD12 ILE A 19 47.338 -4.748 11.020 1.00 0.00 H new ATOM 0 HD13 ILE A 19 48.903 -5.093 10.247 1.00 0.00 H new ATOM 323 N ASN A 20 46.921 -5.715 5.388 1.00 0.00 N ATOM 324 CA ASN A 20 46.119 -6.460 4.435 1.00 0.00 C ATOM 325 C ASN A 20 47.006 -6.996 3.309 1.00 0.00 C ATOM 326 O ASN A 20 47.287 -6.243 2.374 1.00 0.00 O ATOM 327 CB ASN A 20 45.012 -5.568 3.807 1.00 0.00 C ATOM 328 CG ASN A 20 44.024 -5.064 4.860 1.00 0.00 C ATOM 329 OD1 ASN A 20 43.936 -3.863 5.128 1.00 0.00 O ATOM 330 ND2 ASN A 20 43.230 -5.995 5.452 1.00 0.00 N ATOM 0 H ASN A 20 47.283 -4.834 5.024 1.00 0.00 H new ATOM 0 HA ASN A 20 45.650 -7.283 4.975 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.472 -4.718 3.304 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.475 -6.136 3.047 1.00 0.00 H new ATOM 0 HD21 ASN A 20 42.535 -5.708 6.141 1.00 0.00 H new ATOM 0 HD22 ASN A 20 43.329 -6.980 5.207 1.00 0.00 H new ATOM 337 N PRO A 21 47.422 -8.273 3.271 1.00 0.00 N ATOM 338 CA PRO A 21 48.317 -8.808 2.237 1.00 0.00 C ATOM 339 C PRO A 21 47.621 -8.958 0.895 1.00 0.00 C ATOM 340 O PRO A 21 48.273 -9.259 -0.101 1.00 0.00 O ATOM 341 CB PRO A 21 48.762 -10.165 2.816 1.00 0.00 C ATOM 342 CG PRO A 21 47.594 -10.599 3.703 1.00 0.00 C ATOM 343 CD PRO A 21 47.145 -9.272 4.313 1.00 0.00 C ATOM 0 HA PRO A 21 49.156 -8.145 2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 21 48.953 -10.891 2.026 1.00 0.00 H new ATOM 0 HB3 PRO A 21 49.683 -10.069 3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 21 46.799 -11.073 3.127 1.00 0.00 H new ATOM 0 HG3 PRO A 21 47.905 -11.314 4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 21 46.086 -9.292 4.571 1.00 0.00 H new ATOM 0 HD3 PRO A 21 47.692 -9.051 5.229 1.00 0.00 H new ATOM 351 N ARG A 22 46.288 -8.762 0.875 1.00 0.00 N ATOM 352 CA ARG A 22 45.410 -8.668 -0.272 1.00 0.00 C ATOM 353 C ARG A 22 45.753 -7.494 -1.187 1.00 0.00 C ATOM 354 O ARG A 22 45.643 -7.597 -2.408 1.00 0.00 O ATOM 355 CB ARG A 22 43.953 -8.569 0.241 1.00 0.00 C ATOM 356 CG ARG A 22 42.856 -8.544 -0.837 1.00 0.00 C ATOM 357 CD ARG A 22 41.462 -8.513 -0.199 1.00 0.00 C ATOM 358 NE ARG A 22 40.433 -8.538 -1.289 1.00 0.00 N ATOM 359 CZ ARG A 22 39.095 -8.454 -1.018 1.00 0.00 C ATOM 360 NH1 ARG A 22 38.665 -8.325 0.268 1.00 0.00 N ATOM 361 NH2 ARG A 22 38.201 -8.502 -2.046 1.00 0.00 N ATOM 0 H ARG A 22 45.768 -8.658 1.746 1.00 0.00 H new ATOM 0 HA ARG A 22 45.538 -9.562 -0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 22 43.764 -9.414 0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 22 43.862 -7.665 0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 22 42.988 -7.670 -1.475 1.00 0.00 H new ATOM 0 HG3 ARG A 22 42.948 -9.422 -1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 22 41.331 -9.368 0.464 1.00 0.00 H new ATOM 0 HD3 ARG A 22 41.345 -7.617 0.410 1.00 0.00 H new ATOM 0 HE ARG A 22 40.739 -8.620 -2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 22 39.341 -8.291 1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 22 37.667 -8.262 0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 22 38.532 -8.600 -3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 22 37.201 -8.440 -1.855 1.00 0.00 H new ATOM 375 N THR A 23 46.148 -6.335 -0.603 1.00 0.00 N ATOM 376 CA THR A 23 46.343 -5.061 -1.295 1.00 0.00 C ATOM 377 C THR A 23 47.419 -5.123 -2.369 1.00 0.00 C ATOM 378 O THR A 23 48.541 -5.567 -2.134 1.00 0.00 O ATOM 379 CB THR A 23 46.685 -3.935 -0.321 1.00 0.00 C ATOM 380 OG1 THR A 23 45.634 -3.777 0.623 1.00 0.00 O ATOM 381 CG2 THR A 23 46.880 -2.565 -1.003 1.00 0.00 C ATOM 0 H THR A 23 46.343 -6.272 0.396 1.00 0.00 H new ATOM 0 HA THR A 23 45.389 -4.852 -1.779 1.00 0.00 H new ATOM 0 HB THR A 23 47.625 -4.229 0.146 1.00 0.00 H new ATOM 0 HG1 THR A 23 45.860 -3.055 1.246 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.120 -1.815 -0.250 1.00 0.00 H new ATOM 0 HG22 THR A 23 47.695 -2.630 -1.723 1.00 0.00 H new ATOM 0 HG23 THR A 23 45.962 -2.281 -1.518 1.00 0.00 H new ATOM 389 N THR A 24 47.088 -4.643 -3.591 1.00 0.00 N ATOM 390 CA THR A 24 47.946 -4.740 -4.766 1.00 0.00 C ATOM 391 C THR A 24 48.078 -3.373 -5.422 1.00 0.00 C ATOM 392 O THR A 24 47.441 -2.400 -5.018 1.00 0.00 O ATOM 393 CB THR A 24 47.448 -5.808 -5.753 1.00 0.00 C ATOM 394 OG1 THR A 24 48.374 -6.048 -6.810 1.00 0.00 O ATOM 395 CG2 THR A 24 46.078 -5.440 -6.357 1.00 0.00 C ATOM 0 H THR A 24 46.202 -4.173 -3.777 1.00 0.00 H new ATOM 0 HA THR A 24 48.936 -5.064 -4.445 1.00 0.00 H new ATOM 0 HB THR A 24 47.347 -6.721 -5.167 1.00 0.00 H new ATOM 0 HG1 THR A 24 48.015 -6.735 -7.410 1.00 0.00 H new ATOM 0 HG21 THR A 24 45.764 -6.222 -7.049 1.00 0.00 H new ATOM 0 HG22 THR A 24 45.342 -5.344 -5.559 1.00 0.00 H new ATOM 0 HG23 THR A 24 46.158 -4.493 -6.891 1.00 0.00 H new ATOM 403 N ALA A 25 48.934 -3.268 -6.466 1.00 0.00 N ATOM 404 CA ALA A 25 49.350 -2.049 -7.139 1.00 0.00 C ATOM 405 C ALA A 25 48.199 -1.259 -7.742 1.00 0.00 C ATOM 406 O ALA A 25 48.187 -0.029 -7.719 1.00 0.00 O ATOM 407 CB ALA A 25 50.378 -2.388 -8.238 1.00 0.00 C ATOM 0 H ALA A 25 49.371 -4.094 -6.874 1.00 0.00 H new ATOM 0 HA ALA A 25 49.795 -1.412 -6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 25 50.688 -1.472 -8.741 1.00 0.00 H new ATOM 0 HB2 ALA A 25 51.247 -2.867 -7.788 1.00 0.00 H new ATOM 0 HB3 ALA A 25 49.926 -3.065 -8.963 1.00 0.00 H new ATOM 413 N LYS A 26 47.178 -1.973 -8.264 1.00 0.00 N ATOM 414 CA LYS A 26 45.958 -1.424 -8.827 1.00 0.00 C ATOM 415 C LYS A 26 45.146 -0.637 -7.802 1.00 0.00 C ATOM 416 O LYS A 26 44.594 0.418 -8.110 1.00 0.00 O ATOM 417 CB LYS A 26 45.085 -2.554 -9.418 1.00 0.00 C ATOM 418 CG LYS A 26 45.753 -3.237 -10.622 1.00 0.00 C ATOM 419 CD LYS A 26 44.869 -4.313 -11.270 1.00 0.00 C ATOM 420 CE LYS A 26 45.628 -5.138 -12.307 1.00 0.00 C ATOM 421 NZ LYS A 26 44.678 -5.953 -13.082 1.00 0.00 N ATOM 0 H LYS A 26 47.198 -2.992 -8.299 1.00 0.00 H new ATOM 0 HA LYS A 26 46.256 -0.733 -9.615 1.00 0.00 H new ATOM 0 HB2 LYS A 26 44.885 -3.297 -8.646 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.122 -2.144 -9.723 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.003 -2.482 -11.368 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.691 -3.690 -10.301 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.480 -4.975 -10.496 1.00 0.00 H new ATOM 0 HD3 LYS A 26 44.010 -3.838 -11.744 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.185 -4.479 -12.973 1.00 0.00 H new ATOM 0 HE3 LYS A 26 46.356 -5.781 -11.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 45.197 -6.514 -13.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 44.165 -6.592 -12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.000 -5.330 -13.566 1.00 0.00 H new ATOM 435 N ASP A 27 45.073 -1.123 -6.537 1.00 0.00 N ATOM 436 CA ASP A 27 44.455 -0.404 -5.433 1.00 0.00 C ATOM 437 C ASP A 27 45.224 0.873 -5.106 1.00 0.00 C ATOM 438 O ASP A 27 44.650 1.942 -4.899 1.00 0.00 O ATOM 439 CB ASP A 27 44.441 -1.273 -4.148 1.00 0.00 C ATOM 440 CG ASP A 27 43.555 -2.498 -4.300 1.00 0.00 C ATOM 441 OD1 ASP A 27 42.349 -2.340 -4.611 1.00 0.00 O ATOM 442 OD2 ASP A 27 44.107 -3.617 -4.108 1.00 0.00 O ATOM 0 H ASP A 27 45.449 -2.033 -6.270 1.00 0.00 H new ATOM 0 HA ASP A 27 43.439 -0.164 -5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 27 45.458 -1.588 -3.912 1.00 0.00 H new ATOM 0 HB3 ASP A 27 44.090 -0.673 -3.308 1.00 0.00 H new ATOM 447 N LEU A 28 46.568 0.755 -5.060 1.00 0.00 N ATOM 448 CA LEU A 28 47.487 1.812 -4.689 1.00 0.00 C ATOM 449 C LEU A 28 47.493 2.972 -5.668 1.00 0.00 C ATOM 450 O LEU A 28 47.389 4.123 -5.248 1.00 0.00 O ATOM 451 CB LEU A 28 48.903 1.208 -4.524 1.00 0.00 C ATOM 452 CG LEU A 28 49.014 0.247 -3.316 1.00 0.00 C ATOM 453 CD1 LEU A 28 50.279 -0.616 -3.392 1.00 0.00 C ATOM 454 CD2 LEU A 28 49.028 1.011 -1.988 1.00 0.00 C ATOM 0 H LEU A 28 47.044 -0.117 -5.292 1.00 0.00 H new ATOM 0 HA LEU A 28 47.149 2.235 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 28 49.171 0.671 -5.434 1.00 0.00 H new ATOM 0 HB3 LEU A 28 49.625 2.016 -4.406 1.00 0.00 H new ATOM 0 HG LEU A 28 48.134 -0.395 -3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 50.321 -1.277 -2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 50.258 -1.213 -4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 28 51.159 0.028 -3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 28 49.107 0.304 -1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 28 49.881 1.689 -1.967 1.00 0.00 H new ATOM 0 HD23 LEU A 28 48.106 1.584 -1.888 1.00 0.00 H new ATOM 466 N VAL A 29 47.529 2.714 -7.000 1.00 0.00 N ATOM 467 CA VAL A 29 47.451 3.769 -8.011 1.00 0.00 C ATOM 468 C VAL A 29 46.134 4.530 -7.964 1.00 0.00 C ATOM 469 O VAL A 29 46.106 5.757 -8.088 1.00 0.00 O ATOM 470 CB VAL A 29 47.763 3.260 -9.428 1.00 0.00 C ATOM 471 CG1 VAL A 29 46.710 2.263 -9.956 1.00 0.00 C ATOM 472 CG2 VAL A 29 47.927 4.453 -10.393 1.00 0.00 C ATOM 0 H VAL A 29 47.612 1.774 -7.388 1.00 0.00 H new ATOM 0 HA VAL A 29 48.236 4.480 -7.754 1.00 0.00 H new ATOM 0 HB VAL A 29 48.701 2.708 -9.373 1.00 0.00 H new ATOM 0 HG11 VAL A 29 46.986 1.940 -10.960 1.00 0.00 H new ATOM 0 HG12 VAL A 29 46.666 1.397 -9.296 1.00 0.00 H new ATOM 0 HG13 VAL A 29 45.734 2.747 -9.986 1.00 0.00 H new ATOM 0 HG21 VAL A 29 48.148 4.083 -11.394 1.00 0.00 H new ATOM 0 HG22 VAL A 29 47.004 5.032 -10.415 1.00 0.00 H new ATOM 0 HG23 VAL A 29 48.745 5.087 -10.052 1.00 0.00 H new ATOM 482 N LYS A 30 45.006 3.819 -7.733 1.00 0.00 N ATOM 483 CA LYS A 30 43.687 4.402 -7.616 1.00 0.00 C ATOM 484 C LYS A 30 43.568 5.346 -6.424 1.00 0.00 C ATOM 485 O LYS A 30 43.054 6.457 -6.554 1.00 0.00 O ATOM 486 CB LYS A 30 42.628 3.281 -7.570 1.00 0.00 C ATOM 487 CG LYS A 30 41.183 3.798 -7.580 1.00 0.00 C ATOM 488 CD LYS A 30 40.169 2.671 -7.822 1.00 0.00 C ATOM 489 CE LYS A 30 38.808 3.180 -8.298 1.00 0.00 C ATOM 490 NZ LYS A 30 38.065 3.786 -7.179 1.00 0.00 N ATOM 0 H LYS A 30 45.008 2.805 -7.623 1.00 0.00 H new ATOM 0 HA LYS A 30 43.509 5.018 -8.497 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.774 2.620 -8.424 1.00 0.00 H new ATOM 0 HB3 LYS A 30 42.784 2.682 -6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 30 40.965 4.283 -6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 30 41.075 4.556 -8.356 1.00 0.00 H new ATOM 0 HD2 LYS A 30 40.572 1.981 -8.564 1.00 0.00 H new ATOM 0 HD3 LYS A 30 40.036 2.106 -6.900 1.00 0.00 H new ATOM 0 HE2 LYS A 30 38.945 3.914 -9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 30 38.233 2.357 -8.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 37.143 4.127 -7.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 37.918 3.075 -6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 38.608 4.584 -6.793 1.00 0.00 H new ATOM 504 N MET A 31 44.107 4.961 -5.239 1.00 0.00 N ATOM 505 CA MET A 31 44.195 5.846 -4.085 1.00 0.00 C ATOM 506 C MET A 31 45.085 7.066 -4.312 1.00 0.00 C ATOM 507 O MET A 31 44.719 8.176 -3.927 1.00 0.00 O ATOM 508 CB MET A 31 44.682 5.106 -2.812 1.00 0.00 C ATOM 509 CG MET A 31 43.648 4.090 -2.282 1.00 0.00 C ATOM 510 SD MET A 31 44.070 3.330 -0.678 1.00 0.00 S ATOM 511 CE MET A 31 45.561 2.437 -1.197 1.00 0.00 C ATOM 0 H MET A 31 44.487 4.029 -5.073 1.00 0.00 H new ATOM 0 HA MET A 31 43.173 6.195 -3.938 1.00 0.00 H new ATOM 0 HB2 MET A 31 45.615 4.587 -3.033 1.00 0.00 H new ATOM 0 HB3 MET A 31 44.900 5.837 -2.033 1.00 0.00 H new ATOM 0 HG2 MET A 31 42.684 4.590 -2.188 1.00 0.00 H new ATOM 0 HG3 MET A 31 43.526 3.299 -3.022 1.00 0.00 H new ATOM 0 HE1 MET A 31 45.846 1.724 -0.424 1.00 0.00 H new ATOM 0 HE2 MET A 31 45.361 1.904 -2.126 1.00 0.00 H new ATOM 0 HE3 MET A 31 46.374 3.146 -1.353 1.00 0.00 H new ATOM 521 N LEU A 32 46.257 6.911 -4.976 1.00 0.00 N ATOM 522 CA LEU A 32 47.170 8.018 -5.247 1.00 0.00 C ATOM 523 C LEU A 32 46.560 9.107 -6.127 1.00 0.00 C ATOM 524 O LEU A 32 46.649 10.295 -5.808 1.00 0.00 O ATOM 525 CB LEU A 32 48.457 7.498 -5.940 1.00 0.00 C ATOM 526 CG LEU A 32 49.378 6.636 -5.049 1.00 0.00 C ATOM 527 CD1 LEU A 32 50.408 5.886 -5.910 1.00 0.00 C ATOM 528 CD2 LEU A 32 50.082 7.480 -3.977 1.00 0.00 C ATOM 0 H LEU A 32 46.583 6.013 -5.332 1.00 0.00 H new ATOM 0 HA LEU A 32 47.396 8.459 -4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.170 6.912 -6.813 1.00 0.00 H new ATOM 0 HB3 LEU A 32 49.026 8.353 -6.304 1.00 0.00 H new ATOM 0 HG LEU A 32 48.753 5.907 -4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 32 51.049 5.283 -5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 32 49.889 5.237 -6.616 1.00 0.00 H new ATOM 0 HD13 LEU A 32 51.017 6.605 -6.458 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.721 6.838 -3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.690 8.246 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 32 49.336 7.955 -3.340 1.00 0.00 H new ATOM 540 N GLU A 33 45.864 8.727 -7.229 1.00 0.00 N ATOM 541 CA GLU A 33 45.137 9.679 -8.056 1.00 0.00 C ATOM 542 C GLU A 33 43.909 10.270 -7.373 1.00 0.00 C ATOM 543 O GLU A 33 43.562 11.420 -7.625 1.00 0.00 O ATOM 544 CB GLU A 33 44.746 9.085 -9.442 1.00 0.00 C ATOM 545 CG GLU A 33 43.753 7.898 -9.418 1.00 0.00 C ATOM 546 CD GLU A 33 43.441 7.325 -10.804 1.00 0.00 C ATOM 547 OE1 GLU A 33 43.956 7.862 -11.818 1.00 0.00 O ATOM 548 OE2 GLU A 33 42.675 6.326 -10.843 1.00 0.00 O ATOM 0 H GLU A 33 45.801 7.762 -7.552 1.00 0.00 H new ATOM 0 HA GLU A 33 45.840 10.496 -8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 33 44.314 9.882 -10.047 1.00 0.00 H new ATOM 0 HB3 GLU A 33 45.657 8.760 -9.946 1.00 0.00 H new ATOM 0 HG2 GLU A 33 44.163 7.106 -8.792 1.00 0.00 H new ATOM 0 HG3 GLU A 33 42.823 8.224 -8.952 1.00 0.00 H new ATOM 555 N GLU A 34 43.232 9.507 -6.476 1.00 0.00 N ATOM 556 CA GLU A 34 42.120 9.984 -5.665 1.00 0.00 C ATOM 557 C GLU A 34 42.534 11.068 -4.677 1.00 0.00 C ATOM 558 O GLU A 34 41.844 12.074 -4.530 1.00 0.00 O ATOM 559 CB GLU A 34 41.444 8.805 -4.912 1.00 0.00 C ATOM 560 CG GLU A 34 40.190 9.196 -4.091 1.00 0.00 C ATOM 561 CD GLU A 34 39.516 7.978 -3.460 1.00 0.00 C ATOM 562 OE1 GLU A 34 40.170 7.310 -2.618 1.00 0.00 O ATOM 563 OE2 GLU A 34 38.340 7.710 -3.818 1.00 0.00 O ATOM 0 H GLU A 34 43.461 8.528 -6.305 1.00 0.00 H new ATOM 0 HA GLU A 34 41.403 10.432 -6.353 1.00 0.00 H new ATOM 0 HB2 GLU A 34 41.163 8.042 -5.638 1.00 0.00 H new ATOM 0 HB3 GLU A 34 42.175 8.354 -4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 34 40.474 9.899 -3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 34 39.479 9.709 -4.738 1.00 0.00 H new ATOM 570 N THR A 35 43.693 10.896 -3.991 1.00 0.00 N ATOM 571 CA THR A 35 44.330 11.942 -3.183 1.00 0.00 C ATOM 572 C THR A 35 44.757 13.123 -4.036 1.00 0.00 C ATOM 573 O THR A 35 44.547 14.276 -3.666 1.00 0.00 O ATOM 574 CB THR A 35 45.537 11.453 -2.387 1.00 0.00 C ATOM 575 OG1 THR A 35 45.162 10.417 -1.490 1.00 0.00 O ATOM 576 CG2 THR A 35 46.167 12.570 -1.529 1.00 0.00 C ATOM 0 H THR A 35 44.208 10.016 -3.990 1.00 0.00 H new ATOM 0 HA THR A 35 43.563 12.249 -2.472 1.00 0.00 H new ATOM 0 HB THR A 35 46.256 11.103 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 35 45.949 10.116 -0.990 1.00 0.00 H new ATOM 0 HG21 THR A 35 47.021 12.171 -0.983 1.00 0.00 H new ATOM 0 HG22 THR A 35 46.497 13.383 -2.176 1.00 0.00 H new ATOM 0 HG23 THR A 35 45.428 12.946 -0.822 1.00 0.00 H new ATOM 584 N GLY A 36 45.359 12.854 -5.220 1.00 0.00 N ATOM 585 CA GLY A 36 45.789 13.891 -6.149 1.00 0.00 C ATOM 586 C GLY A 36 47.269 14.143 -6.100 1.00 0.00 C ATOM 587 O GLY A 36 47.741 15.197 -6.517 1.00 0.00 O ATOM 0 H GLY A 36 45.554 11.907 -5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 36 45.508 13.603 -7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 36 45.260 14.817 -5.922 1.00 0.00 H new ATOM 591 N THR A 37 48.052 13.167 -5.594 1.00 0.00 N ATOM 592 CA THR A 37 49.494 13.303 -5.429 1.00 0.00 C ATOM 593 C THR A 37 50.144 12.536 -6.557 1.00 0.00 C ATOM 594 O THR A 37 49.856 11.358 -6.760 1.00 0.00 O ATOM 595 CB THR A 37 50.020 12.743 -4.112 1.00 0.00 C ATOM 596 OG1 THR A 37 49.403 13.388 -3.006 1.00 0.00 O ATOM 597 CG2 THR A 37 51.540 12.962 -3.954 1.00 0.00 C ATOM 0 H THR A 37 47.689 12.263 -5.291 1.00 0.00 H new ATOM 0 HA THR A 37 49.729 14.367 -5.433 1.00 0.00 H new ATOM 0 HB THR A 37 49.793 11.677 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 37 49.753 13.013 -2.171 1.00 0.00 H new ATOM 0 HG21 THR A 37 51.870 12.547 -3.002 1.00 0.00 H new ATOM 0 HG22 THR A 37 52.066 12.464 -4.769 1.00 0.00 H new ATOM 0 HG23 THR A 37 51.758 14.030 -3.980 1.00 0.00 H new ATOM 605 N LYS A 38 51.063 13.168 -7.326 1.00 0.00 N ATOM 606 CA LYS A 38 51.753 12.474 -8.398 1.00 0.00 C ATOM 607 C LYS A 38 52.905 11.657 -7.838 1.00 0.00 C ATOM 608 O LYS A 38 53.871 12.189 -7.294 1.00 0.00 O ATOM 609 CB LYS A 38 52.310 13.451 -9.459 1.00 0.00 C ATOM 610 CG LYS A 38 51.214 14.212 -10.223 1.00 0.00 C ATOM 611 CD LYS A 38 51.799 15.177 -11.265 1.00 0.00 C ATOM 612 CE LYS A 38 50.726 15.949 -12.030 1.00 0.00 C ATOM 613 NZ LYS A 38 51.381 16.914 -12.928 1.00 0.00 N ATOM 0 H LYS A 38 51.330 14.146 -7.213 1.00 0.00 H new ATOM 0 HA LYS A 38 51.021 11.823 -8.877 1.00 0.00 H new ATOM 0 HB2 LYS A 38 52.968 14.170 -8.971 1.00 0.00 H new ATOM 0 HB3 LYS A 38 52.919 12.894 -10.171 1.00 0.00 H new ATOM 0 HG2 LYS A 38 50.557 13.498 -10.720 1.00 0.00 H new ATOM 0 HG3 LYS A 38 50.601 14.771 -9.516 1.00 0.00 H new ATOM 0 HD2 LYS A 38 52.462 15.884 -10.766 1.00 0.00 H new ATOM 0 HD3 LYS A 38 52.408 14.614 -11.972 1.00 0.00 H new ATOM 0 HE2 LYS A 38 50.105 15.262 -12.604 1.00 0.00 H new ATOM 0 HE3 LYS A 38 50.067 16.469 -11.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 50.658 17.445 -13.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 51.956 17.575 -12.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 51.992 16.405 -13.598 1.00 0.00 H new ATOM 627 N VAL A 39 52.800 10.320 -7.967 1.00 0.00 N ATOM 628 CA VAL A 39 53.777 9.367 -7.477 1.00 0.00 C ATOM 629 C VAL A 39 54.043 8.422 -8.631 1.00 0.00 C ATOM 630 O VAL A 39 53.111 7.969 -9.294 1.00 0.00 O ATOM 631 CB VAL A 39 53.301 8.604 -6.240 1.00 0.00 C ATOM 632 CG1 VAL A 39 54.357 7.590 -5.752 1.00 0.00 C ATOM 633 CG2 VAL A 39 52.954 9.601 -5.115 1.00 0.00 C ATOM 0 H VAL A 39 52.007 9.876 -8.429 1.00 0.00 H new ATOM 0 HA VAL A 39 54.679 9.886 -7.153 1.00 0.00 H new ATOM 0 HB VAL A 39 52.410 8.039 -6.514 1.00 0.00 H new ATOM 0 HG11 VAL A 39 53.981 7.068 -4.872 1.00 0.00 H new ATOM 0 HG12 VAL A 39 54.560 6.868 -6.543 1.00 0.00 H new ATOM 0 HG13 VAL A 39 55.276 8.117 -5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 39 52.615 9.054 -4.235 1.00 0.00 H new ATOM 0 HG22 VAL A 39 53.839 10.185 -4.861 1.00 0.00 H new ATOM 0 HG23 VAL A 39 52.163 10.270 -5.453 1.00 0.00 H new ATOM 643 N SER A 40 55.329 8.124 -8.934 1.00 0.00 N ATOM 644 CA SER A 40 55.698 7.164 -9.968 1.00 0.00 C ATOM 645 C SER A 40 55.327 5.731 -9.589 1.00 0.00 C ATOM 646 O SER A 40 55.386 5.331 -8.429 1.00 0.00 O ATOM 647 CB SER A 40 57.220 7.244 -10.298 1.00 0.00 C ATOM 648 OG SER A 40 57.615 6.331 -11.324 1.00 0.00 O ATOM 0 H SER A 40 56.128 8.548 -8.462 1.00 0.00 H new ATOM 0 HA SER A 40 55.126 7.436 -10.855 1.00 0.00 H new ATOM 0 HB2 SER A 40 57.467 8.260 -10.608 1.00 0.00 H new ATOM 0 HB3 SER A 40 57.794 7.038 -9.395 1.00 0.00 H new ATOM 0 HG SER A 40 58.576 6.424 -11.492 1.00 0.00 H new ATOM 654 N ILE A 41 54.957 4.903 -10.591 1.00 0.00 N ATOM 655 CA ILE A 41 54.645 3.488 -10.430 1.00 0.00 C ATOM 656 C ILE A 41 55.856 2.701 -9.948 1.00 0.00 C ATOM 657 O ILE A 41 55.734 1.806 -9.115 1.00 0.00 O ATOM 658 CB ILE A 41 54.032 2.879 -11.691 1.00 0.00 C ATOM 659 CG1 ILE A 41 52.683 3.563 -12.052 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.831 1.349 -11.553 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.607 3.509 -10.956 1.00 0.00 C ATOM 0 H ILE A 41 54.868 5.221 -11.556 1.00 0.00 H new ATOM 0 HA ILE A 41 53.882 3.419 -9.654 1.00 0.00 H new ATOM 0 HB ILE A 41 54.740 3.056 -12.501 1.00 0.00 H new ATOM 0 HG12 ILE A 41 52.878 4.607 -12.296 1.00 0.00 H new ATOM 0 HG13 ILE A 41 52.286 3.094 -12.952 1.00 0.00 H new ATOM 0 HG21 ILE A 41 53.393 0.955 -12.470 1.00 0.00 H new ATOM 0 HG22 ILE A 41 54.794 0.870 -11.376 1.00 0.00 H new ATOM 0 HG23 ILE A 41 53.164 1.144 -10.716 1.00 0.00 H new ATOM 0 HD11 ILE A 41 50.706 4.013 -11.306 1.00 0.00 H new ATOM 0 HD12 ILE A 41 51.375 2.469 -10.725 1.00 0.00 H new ATOM 0 HD13 ILE A 41 51.976 4.006 -10.059 1.00 0.00 H new ATOM 673 N SER A 42 57.076 3.013 -10.447 1.00 0.00 N ATOM 674 CA SER A 42 58.292 2.275 -10.128 1.00 0.00 C ATOM 675 C SER A 42 58.636 2.270 -8.642 1.00 0.00 C ATOM 676 O SER A 42 59.012 1.232 -8.104 1.00 0.00 O ATOM 677 CB SER A 42 59.525 2.825 -10.888 1.00 0.00 C ATOM 678 OG SER A 42 59.331 2.694 -12.294 1.00 0.00 O ATOM 0 H SER A 42 57.230 3.793 -11.086 1.00 0.00 H new ATOM 0 HA SER A 42 58.070 1.255 -10.443 1.00 0.00 H new ATOM 0 HB2 SER A 42 59.683 3.872 -10.631 1.00 0.00 H new ATOM 0 HB3 SER A 42 60.421 2.283 -10.584 1.00 0.00 H new ATOM 0 HG SER A 42 60.114 3.046 -12.766 1.00 0.00 H new ATOM 684 N THR A 43 58.486 3.412 -7.922 1.00 0.00 N ATOM 685 CA THR A 43 58.673 3.458 -6.468 1.00 0.00 C ATOM 686 C THR A 43 57.622 2.650 -5.711 1.00 0.00 C ATOM 687 O THR A 43 57.950 1.962 -4.742 1.00 0.00 O ATOM 688 CB THR A 43 58.825 4.889 -5.916 1.00 0.00 C ATOM 689 OG1 THR A 43 59.186 4.897 -4.540 1.00 0.00 O ATOM 690 CG2 THR A 43 57.557 5.740 -6.083 1.00 0.00 C ATOM 0 H THR A 43 58.235 4.310 -8.336 1.00 0.00 H new ATOM 0 HA THR A 43 59.629 2.968 -6.285 1.00 0.00 H new ATOM 0 HB THR A 43 59.624 5.329 -6.513 1.00 0.00 H new ATOM 0 HG1 THR A 43 59.274 5.823 -4.230 1.00 0.00 H new ATOM 0 HG21 THR A 43 57.730 6.735 -5.674 1.00 0.00 H new ATOM 0 HG22 THR A 43 57.310 5.820 -7.141 1.00 0.00 H new ATOM 0 HG23 THR A 43 56.730 5.269 -5.552 1.00 0.00 H new ATOM 698 N VAL A 44 56.344 2.641 -6.180 1.00 0.00 N ATOM 699 CA VAL A 44 55.278 1.793 -5.649 1.00 0.00 C ATOM 700 C VAL A 44 55.620 0.321 -5.847 1.00 0.00 C ATOM 701 O VAL A 44 55.505 -0.496 -4.934 1.00 0.00 O ATOM 702 CB VAL A 44 53.920 2.099 -6.290 1.00 0.00 C ATOM 703 CG1 VAL A 44 52.828 1.093 -5.855 1.00 0.00 C ATOM 704 CG2 VAL A 44 53.504 3.542 -5.938 1.00 0.00 C ATOM 0 H VAL A 44 56.037 3.237 -6.949 1.00 0.00 H new ATOM 0 HA VAL A 44 55.199 2.011 -4.584 1.00 0.00 H new ATOM 0 HB VAL A 44 54.024 1.999 -7.370 1.00 0.00 H new ATOM 0 HG11 VAL A 44 51.884 1.351 -6.335 1.00 0.00 H new ATOM 0 HG12 VAL A 44 53.122 0.086 -6.151 1.00 0.00 H new ATOM 0 HG13 VAL A 44 52.707 1.132 -4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 44 52.538 3.763 -6.392 1.00 0.00 H new ATOM 0 HG22 VAL A 44 53.428 3.645 -4.856 1.00 0.00 H new ATOM 0 HG23 VAL A 44 54.252 4.239 -6.317 1.00 0.00 H new ATOM 714 N LYS A 45 56.088 -0.050 -7.056 1.00 0.00 N ATOM 715 CA LYS A 45 56.466 -1.407 -7.397 1.00 0.00 C ATOM 716 C LYS A 45 57.653 -1.899 -6.561 1.00 0.00 C ATOM 717 O LYS A 45 57.632 -3.006 -6.022 1.00 0.00 O ATOM 718 CB LYS A 45 56.774 -1.476 -8.913 1.00 0.00 C ATOM 719 CG LYS A 45 56.977 -2.885 -9.501 1.00 0.00 C ATOM 720 CD LYS A 45 55.674 -3.553 -9.998 1.00 0.00 C ATOM 721 CE LYS A 45 54.767 -4.125 -8.909 1.00 0.00 C ATOM 722 NZ LYS A 45 53.658 -4.871 -9.542 1.00 0.00 N ATOM 0 H LYS A 45 56.210 0.608 -7.826 1.00 0.00 H new ATOM 0 HA LYS A 45 55.635 -2.073 -7.166 1.00 0.00 H new ATOM 0 HB2 LYS A 45 55.957 -0.994 -9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 45 57.673 -0.891 -9.107 1.00 0.00 H new ATOM 0 HG2 LYS A 45 57.681 -2.823 -10.331 1.00 0.00 H new ATOM 0 HG3 LYS A 45 57.433 -3.522 -8.743 1.00 0.00 H new ATOM 0 HD2 LYS A 45 55.106 -2.819 -10.570 1.00 0.00 H new ATOM 0 HD3 LYS A 45 55.938 -4.357 -10.685 1.00 0.00 H new ATOM 0 HE2 LYS A 45 55.337 -4.784 -8.253 1.00 0.00 H new ATOM 0 HE3 LYS A 45 54.372 -3.321 -8.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 53.038 -5.262 -8.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 53.111 -4.229 -10.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 54.045 -5.647 -10.117 1.00 0.00 H new ATOM 736 N ARG A 46 58.712 -1.065 -6.384 1.00 0.00 N ATOM 737 CA ARG A 46 59.829 -1.385 -5.505 1.00 0.00 C ATOM 738 C ARG A 46 59.480 -1.504 -4.025 1.00 0.00 C ATOM 739 O ARG A 46 59.954 -2.433 -3.369 1.00 0.00 O ATOM 740 CB ARG A 46 61.020 -0.404 -5.665 1.00 0.00 C ATOM 741 CG ARG A 46 61.750 -0.562 -7.012 1.00 0.00 C ATOM 742 CD ARG A 46 63.087 0.190 -7.056 1.00 0.00 C ATOM 743 NE ARG A 46 63.724 -0.019 -8.402 1.00 0.00 N ATOM 744 CZ ARG A 46 64.533 -1.083 -8.695 1.00 0.00 C ATOM 745 NH1 ARG A 46 64.803 -2.031 -7.753 1.00 0.00 N ATOM 746 NH2 ARG A 46 65.068 -1.186 -9.945 1.00 0.00 N ATOM 0 H ARG A 46 58.799 -0.162 -6.851 1.00 0.00 H new ATOM 0 HA ARG A 46 60.121 -2.379 -5.844 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.656 0.619 -5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 46 61.728 -0.565 -4.852 1.00 0.00 H new ATOM 0 HG2 ARG A 46 61.927 -1.621 -7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 46 61.107 -0.198 -7.813 1.00 0.00 H new ATOM 0 HD2 ARG A 46 62.927 1.253 -6.877 1.00 0.00 H new ATOM 0 HD3 ARG A 46 63.747 -0.170 -6.267 1.00 0.00 H new ATOM 0 HE ARG A 46 63.544 0.668 -9.134 1.00 0.00 H new ATOM 0 HH11 ARG A 46 64.401 -1.951 -6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 46 65.407 -2.820 -7.982 1.00 0.00 H new ATOM 0 HH21 ARG A 46 64.863 -0.475 -10.647 1.00 0.00 H new ATOM 0 HH22 ARG A 46 65.673 -1.974 -10.178 1.00 0.00 H new ATOM 760 N VAL A 47 58.637 -0.610 -3.441 1.00 0.00 N ATOM 761 CA VAL A 47 58.247 -0.733 -2.033 1.00 0.00 C ATOM 762 C VAL A 47 57.419 -1.995 -1.757 1.00 0.00 C ATOM 763 O VAL A 47 57.535 -2.607 -0.694 1.00 0.00 O ATOM 764 CB VAL A 47 57.584 0.533 -1.469 1.00 0.00 C ATOM 765 CG1 VAL A 47 56.149 0.758 -1.975 1.00 0.00 C ATOM 766 CG2 VAL A 47 57.637 0.513 0.072 1.00 0.00 C ATOM 0 H VAL A 47 58.226 0.188 -3.925 1.00 0.00 H new ATOM 0 HA VAL A 47 59.182 -0.846 -1.485 1.00 0.00 H new ATOM 0 HB VAL A 47 58.158 1.382 -1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 47 55.747 1.670 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 47 56.157 0.853 -3.061 1.00 0.00 H new ATOM 0 HG13 VAL A 47 55.525 -0.089 -1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 47 57.165 1.414 0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 47 57.108 -0.365 0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 47 58.676 0.476 0.400 1.00 0.00 H new ATOM 776 N LEU A 48 56.613 -2.475 -2.742 1.00 0.00 N ATOM 777 CA LEU A 48 55.955 -3.774 -2.668 1.00 0.00 C ATOM 778 C LEU A 48 56.940 -4.935 -2.580 1.00 0.00 C ATOM 779 O LEU A 48 56.760 -5.831 -1.754 1.00 0.00 O ATOM 780 CB LEU A 48 55.004 -4.012 -3.876 1.00 0.00 C ATOM 781 CG LEU A 48 53.729 -3.138 -3.884 1.00 0.00 C ATOM 782 CD1 LEU A 48 52.999 -3.251 -5.233 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.780 -3.522 -2.741 1.00 0.00 C ATOM 0 H LEU A 48 56.412 -1.961 -3.600 1.00 0.00 H new ATOM 0 HA LEU A 48 55.373 -3.746 -1.747 1.00 0.00 H new ATOM 0 HB2 LEU A 48 55.558 -3.829 -4.797 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.708 -5.061 -3.885 1.00 0.00 H new ATOM 0 HG LEU A 48 54.041 -2.104 -3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 48 52.105 -2.628 -5.216 1.00 0.00 H new ATOM 0 HD12 LEU A 48 53.659 -2.917 -6.033 1.00 0.00 H new ATOM 0 HD13 LEU A 48 52.715 -4.289 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 48 51.894 -2.888 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.484 -4.566 -2.849 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.287 -3.385 -1.786 1.00 0.00 H new ATOM 795 N TYR A 49 58.046 -4.929 -3.367 1.00 0.00 N ATOM 796 CA TYR A 49 59.122 -5.904 -3.212 1.00 0.00 C ATOM 797 C TYR A 49 59.816 -5.810 -1.855 1.00 0.00 C ATOM 798 O TYR A 49 60.073 -6.834 -1.224 1.00 0.00 O ATOM 799 CB TYR A 49 60.217 -5.798 -4.312 1.00 0.00 C ATOM 800 CG TYR A 49 59.720 -6.244 -5.661 1.00 0.00 C ATOM 801 CD1 TYR A 49 59.780 -5.377 -6.767 1.00 0.00 C ATOM 802 CD2 TYR A 49 59.238 -7.552 -5.854 1.00 0.00 C ATOM 803 CE1 TYR A 49 59.377 -5.808 -8.038 1.00 0.00 C ATOM 804 CE2 TYR A 49 58.820 -7.981 -7.123 1.00 0.00 C ATOM 805 CZ TYR A 49 58.892 -7.108 -8.215 1.00 0.00 C ATOM 806 OH TYR A 49 58.490 -7.535 -9.498 1.00 0.00 O ATOM 0 H TYR A 49 58.203 -4.252 -4.114 1.00 0.00 H new ATOM 0 HA TYR A 49 58.614 -6.864 -3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 49 60.563 -4.767 -4.378 1.00 0.00 H new ATOM 0 HB3 TYR A 49 61.076 -6.405 -4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 49 60.141 -4.368 -6.635 1.00 0.00 H new ATOM 0 HD2 TYR A 49 59.189 -8.233 -5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 49 59.441 -5.136 -8.881 1.00 0.00 H new ATOM 0 HE2 TYR A 49 58.443 -8.984 -7.257 1.00 0.00 H new ATOM 0 HH TYR A 49 58.179 -8.463 -9.451 1.00 0.00 H new ATOM 816 N ARG A 50 60.089 -4.588 -1.336 1.00 0.00 N ATOM 817 CA ARG A 50 60.677 -4.407 -0.012 1.00 0.00 C ATOM 818 C ARG A 50 59.815 -4.969 1.103 1.00 0.00 C ATOM 819 O ARG A 50 60.316 -5.657 1.993 1.00 0.00 O ATOM 820 CB ARG A 50 60.930 -2.916 0.324 1.00 0.00 C ATOM 821 CG ARG A 50 62.073 -2.292 -0.486 1.00 0.00 C ATOM 822 CD ARG A 50 62.271 -0.796 -0.202 1.00 0.00 C ATOM 823 NE ARG A 50 62.745 -0.637 1.212 1.00 0.00 N ATOM 824 CZ ARG A 50 62.909 0.589 1.793 1.00 0.00 C ATOM 825 NH1 ARG A 50 62.640 1.722 1.085 1.00 0.00 N ATOM 826 NH2 ARG A 50 63.347 0.661 3.082 1.00 0.00 N ATOM 0 H ARG A 50 59.905 -3.714 -1.829 1.00 0.00 H new ATOM 0 HA ARG A 50 61.619 -4.953 -0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 50 60.016 -2.351 0.143 1.00 0.00 H new ATOM 0 HB3 ARG A 50 61.156 -2.824 1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 50 62.999 -2.823 -0.264 1.00 0.00 H new ATOM 0 HG3 ARG A 50 61.874 -2.430 -1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 50 62.998 -0.372 -0.895 1.00 0.00 H new ATOM 0 HD3 ARG A 50 61.336 -0.256 -0.351 1.00 0.00 H new ATOM 0 HE ARG A 50 62.952 -1.473 1.759 1.00 0.00 H new ATOM 0 HH11 ARG A 50 62.316 1.656 0.120 1.00 0.00 H new ATOM 0 HH12 ARG A 50 62.763 2.636 1.520 1.00 0.00 H new ATOM 0 HH21 ARG A 50 63.548 -0.194 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 50 63.474 1.570 3.528 1.00 0.00 H new ATOM 840 N HIS A 51 58.485 -4.733 1.059 1.00 0.00 N ATOM 841 CA HIS A 51 57.582 -5.277 2.053 1.00 0.00 C ATOM 842 C HIS A 51 57.290 -6.759 1.889 1.00 0.00 C ATOM 843 O HIS A 51 56.907 -7.419 2.852 1.00 0.00 O ATOM 844 CB HIS A 51 56.262 -4.476 2.138 1.00 0.00 C ATOM 845 CG HIS A 51 56.496 -3.072 2.637 1.00 0.00 C ATOM 846 ND1 HIS A 51 57.333 -2.759 3.691 1.00 0.00 N ATOM 847 CD2 HIS A 51 55.929 -1.896 2.257 1.00 0.00 C ATOM 848 CE1 HIS A 51 57.229 -1.421 3.890 1.00 0.00 C ATOM 849 NE2 HIS A 51 56.386 -0.857 3.049 1.00 0.00 N ATOM 0 H HIS A 51 58.030 -4.169 0.341 1.00 0.00 H new ATOM 0 HA HIS A 51 58.121 -5.173 2.995 1.00 0.00 H new ATOM 0 HB2 HIS A 51 55.794 -4.440 1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 51 55.567 -4.988 2.803 1.00 0.00 H new ATOM 0 HD1 HIS A 51 57.917 -3.409 4.218 1.00 0.00 H new ATOM 0 HD2 HIS A 51 55.220 -1.788 1.449 1.00 0.00 H new ATOM 0 HE1 HIS A 51 57.774 -0.881 4.650 1.00 0.00 H new ATOM 857 N ASN A 52 57.483 -7.349 0.684 1.00 0.00 N ATOM 858 CA ASN A 52 57.553 -8.799 0.541 1.00 0.00 C ATOM 859 C ASN A 52 58.778 -9.397 1.240 1.00 0.00 C ATOM 860 O ASN A 52 58.658 -10.409 1.926 1.00 0.00 O ATOM 861 CB ASN A 52 57.584 -9.252 -0.950 1.00 0.00 C ATOM 862 CG ASN A 52 56.269 -9.063 -1.723 1.00 0.00 C ATOM 863 OD1 ASN A 52 55.146 -8.729 -1.039 1.00 0.00 O flip ATOM 864 ND2 ASN A 52 56.266 -9.225 -2.947 1.00 0.00 N flip ATOM 0 H ASN A 52 57.591 -6.835 -0.190 1.00 0.00 H new ATOM 0 HA ASN A 52 56.644 -9.168 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 52 58.371 -8.699 -1.464 1.00 0.00 H new ATOM 0 HB3 ASN A 52 57.859 -10.306 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 52 57.128 -9.476 -3.430 1.00 0.00 H new ATOM 0 HD22 ASN A 52 55.401 -9.108 -3.475 1.00 0.00 H new