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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0417 F(o=-0.69,f=-0.042) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 23 THR OG1 : rot -139:sc= 0.0119 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000898) USER MOD Single : A 31 MET CE :methyl 167:sc= -0.156 (180deg=-0.472) USER MOD Single : A 35 THR OG1 : rot 74:sc= 0.867 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 HD1:sc= -0.0398 K(o=-0.04,f=-0.67) USER MOD Single : A 52 ASN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 52.579 7.952 1.723 1.00 0.00 N ATOM 138 CA GLU A 10 53.347 7.069 2.581 1.00 0.00 C ATOM 139 C GLU A 10 52.571 6.640 3.810 1.00 0.00 C ATOM 140 O GLU A 10 52.656 5.484 4.206 1.00 0.00 O ATOM 141 CB GLU A 10 54.725 7.666 2.981 1.00 0.00 C ATOM 142 CG GLU A 10 55.724 7.753 1.795 1.00 0.00 C ATOM 143 CD GLU A 10 56.170 6.380 1.270 1.00 0.00 C ATOM 144 OE1 GLU A 10 55.958 6.127 0.060 1.00 0.00 O ATOM 145 OE2 GLU A 10 56.750 5.606 2.073 1.00 0.00 O ATOM 0 HA GLU A 10 53.541 6.179 1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 10 54.575 8.663 3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 10 55.162 7.056 3.771 1.00 0.00 H new ATOM 0 HG2 GLU A 10 55.262 8.312 0.981 1.00 0.00 H new ATOM 0 HG3 GLU A 10 56.603 8.316 2.110 1.00 0.00 H new ATOM 152 N ARG A 11 51.768 7.542 4.428 1.00 0.00 N ATOM 153 CA ARG A 11 50.952 7.204 5.586 1.00 0.00 C ATOM 154 C ARG A 11 49.933 6.113 5.268 1.00 0.00 C ATOM 155 O ARG A 11 49.825 5.125 5.992 1.00 0.00 O ATOM 156 CB ARG A 11 50.209 8.461 6.114 1.00 0.00 C ATOM 157 CG ARG A 11 49.379 8.227 7.391 1.00 0.00 C ATOM 158 CD ARG A 11 48.734 9.521 7.905 1.00 0.00 C ATOM 159 NE ARG A 11 47.966 9.201 9.152 1.00 0.00 N ATOM 160 CZ ARG A 11 47.347 10.168 9.892 1.00 0.00 C ATOM 161 NH1 ARG A 11 47.411 11.473 9.502 1.00 0.00 N ATOM 162 NH2 ARG A 11 46.670 9.815 11.021 1.00 0.00 N ATOM 0 H ARG A 11 51.679 8.513 4.128 1.00 0.00 H new ATOM 0 HA ARG A 11 51.629 6.826 6.352 1.00 0.00 H new ATOM 0 HB2 ARG A 11 50.942 9.244 6.311 1.00 0.00 H new ATOM 0 HB3 ARG A 11 49.549 8.832 5.330 1.00 0.00 H new ATOM 0 HG2 ARG A 11 48.601 7.491 7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 11 50.019 7.808 8.167 1.00 0.00 H new ATOM 0 HD2 ARG A 11 49.498 10.270 8.112 1.00 0.00 H new ATOM 0 HD3 ARG A 11 48.072 9.942 7.148 1.00 0.00 H new ATOM 0 HE ARG A 11 47.904 8.230 9.458 1.00 0.00 H new ATOM 0 HH11 ARG A 11 47.922 11.728 8.657 1.00 0.00 H new ATOM 0 HH12 ARG A 11 46.948 12.194 10.056 1.00 0.00 H new ATOM 0 HH21 ARG A 11 46.629 8.837 11.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 46.204 10.529 11.581 1.00 0.00 H new ATOM 176 N THR A 12 49.205 6.231 4.125 1.00 0.00 N ATOM 177 CA THR A 12 48.310 5.176 3.653 1.00 0.00 C ATOM 178 C THR A 12 49.067 3.927 3.229 1.00 0.00 C ATOM 179 O THR A 12 48.702 2.829 3.638 1.00 0.00 O ATOM 180 CB THR A 12 47.392 5.615 2.519 1.00 0.00 C ATOM 181 OG1 THR A 12 46.594 6.718 2.924 1.00 0.00 O ATOM 182 CG2 THR A 12 46.406 4.504 2.113 1.00 0.00 C ATOM 0 H THR A 12 49.231 7.054 3.523 1.00 0.00 H new ATOM 0 HA THR A 12 47.685 4.944 4.515 1.00 0.00 H new ATOM 0 HB THR A 12 48.045 5.869 1.684 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.011 6.989 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 12 45.771 4.860 1.302 1.00 0.00 H new ATOM 0 HG22 THR A 12 46.962 3.627 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 12 45.786 4.237 2.969 1.00 0.00 H new ATOM 190 N LEU A 13 50.176 4.046 2.449 1.00 0.00 N ATOM 191 CA LEU A 13 50.977 2.912 1.997 1.00 0.00 C ATOM 192 C LEU A 13 51.580 2.089 3.119 1.00 0.00 C ATOM 193 O LEU A 13 51.454 0.865 3.113 1.00 0.00 O ATOM 194 CB LEU A 13 52.128 3.404 1.071 1.00 0.00 C ATOM 195 CG LEU A 13 53.152 2.356 0.562 1.00 0.00 C ATOM 196 CD1 LEU A 13 52.546 1.235 -0.289 1.00 0.00 C ATOM 197 CD2 LEU A 13 54.271 3.054 -0.230 1.00 0.00 C ATOM 0 H LEU A 13 50.528 4.946 2.123 1.00 0.00 H new ATOM 0 HA LEU A 13 50.284 2.264 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.676 3.879 0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.679 4.177 1.606 1.00 0.00 H new ATOM 0 HG LEU A 13 53.548 1.876 1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 13 53.333 0.549 -0.601 1.00 0.00 H new ATOM 0 HD12 LEU A 13 51.804 0.693 0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 13 52.069 1.664 -1.170 1.00 0.00 H new ATOM 0 HD21 LEU A 13 54.985 2.310 -0.583 1.00 0.00 H new ATOM 0 HD22 LEU A 13 53.840 3.578 -1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 13 54.781 3.769 0.415 1.00 0.00 H new ATOM 209 N VAL A 14 52.202 2.732 4.135 1.00 0.00 N ATOM 210 CA VAL A 14 52.816 2.035 5.253 1.00 0.00 C ATOM 211 C VAL A 14 51.786 1.282 6.079 1.00 0.00 C ATOM 212 O VAL A 14 51.989 0.109 6.377 1.00 0.00 O ATOM 213 CB VAL A 14 53.669 2.986 6.099 1.00 0.00 C ATOM 214 CG1 VAL A 14 54.161 2.334 7.408 1.00 0.00 C ATOM 215 CG2 VAL A 14 54.893 3.415 5.259 1.00 0.00 C ATOM 0 H VAL A 14 52.284 3.747 4.188 1.00 0.00 H new ATOM 0 HA VAL A 14 53.492 1.283 4.847 1.00 0.00 H new ATOM 0 HB VAL A 14 53.051 3.840 6.375 1.00 0.00 H new ATOM 0 HG11 VAL A 14 54.760 3.051 7.969 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.303 2.030 8.008 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.768 1.459 7.173 1.00 0.00 H new ATOM 0 HG21 VAL A 14 55.515 4.093 5.843 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.474 2.534 4.986 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.554 3.921 4.355 1.00 0.00 H new ATOM 225 N ARG A 15 50.629 1.897 6.426 1.00 0.00 N ATOM 226 CA ARG A 15 49.545 1.176 7.077 1.00 0.00 C ATOM 227 C ARG A 15 48.847 0.114 6.244 1.00 0.00 C ATOM 228 O ARG A 15 48.640 -1.004 6.717 1.00 0.00 O ATOM 229 CB ARG A 15 48.468 2.163 7.602 1.00 0.00 C ATOM 230 CG ARG A 15 48.918 2.955 8.840 1.00 0.00 C ATOM 231 CD ARG A 15 48.905 2.082 10.106 1.00 0.00 C ATOM 232 NE ARG A 15 47.484 1.903 10.555 1.00 0.00 N ATOM 233 CZ ARG A 15 47.133 1.003 11.525 1.00 0.00 C ATOM 234 NH1 ARG A 15 48.086 0.235 12.124 1.00 0.00 N ATOM 235 NH2 ARG A 15 45.823 0.884 11.881 1.00 0.00 N ATOM 0 H ARG A 15 50.438 2.885 6.261 1.00 0.00 H new ATOM 0 HA ARG A 15 50.047 0.644 7.885 1.00 0.00 H new ATOM 0 HB2 ARG A 15 48.208 2.862 6.807 1.00 0.00 H new ATOM 0 HB3 ARG A 15 47.563 1.606 7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 15 49.922 3.346 8.677 1.00 0.00 H new ATOM 0 HG3 ARG A 15 48.261 3.813 8.982 1.00 0.00 H new ATOM 0 HD2 ARG A 15 49.361 1.113 9.901 1.00 0.00 H new ATOM 0 HD3 ARG A 15 49.494 2.551 10.894 1.00 0.00 H new ATOM 0 HE ARG A 15 46.755 2.471 10.123 1.00 0.00 H new ATOM 0 HH11 ARG A 15 49.064 0.330 11.850 1.00 0.00 H new ATOM 0 HH12 ARG A 15 47.821 -0.435 12.846 1.00 0.00 H new ATOM 0 HH21 ARG A 15 45.116 1.462 11.426 1.00 0.00 H new ATOM 0 HH22 ARG A 15 45.549 0.217 12.602 1.00 0.00 H new ATOM 249 N LYS A 16 48.469 0.419 4.981 1.00 0.00 N ATOM 250 CA LYS A 16 47.613 -0.452 4.190 1.00 0.00 C ATOM 251 C LYS A 16 48.296 -1.765 3.841 1.00 0.00 C ATOM 252 O LYS A 16 47.725 -2.846 3.984 1.00 0.00 O ATOM 253 CB LYS A 16 47.143 0.264 2.894 1.00 0.00 C ATOM 254 CG LYS A 16 46.060 -0.485 2.102 1.00 0.00 C ATOM 255 CD LYS A 16 44.695 -0.434 2.818 1.00 0.00 C ATOM 256 CE LYS A 16 43.919 0.860 2.558 1.00 0.00 C ATOM 257 NZ LYS A 16 42.613 0.807 3.245 1.00 0.00 N ATOM 0 H LYS A 16 48.753 1.271 4.498 1.00 0.00 H new ATOM 0 HA LYS A 16 46.744 -0.684 4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.763 1.251 3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 16 48.006 0.417 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.967 -0.047 1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.361 -1.524 1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.091 -1.282 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 16 44.852 -0.545 3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.492 1.716 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 16 43.771 0.997 1.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 42.090 1.688 3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.065 -0.001 2.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 42.763 0.696 4.268 1.00 0.00 H new ATOM 271 N VAL A 17 49.578 -1.683 3.415 1.00 0.00 N ATOM 272 CA VAL A 17 50.438 -2.810 3.092 1.00 0.00 C ATOM 273 C VAL A 17 50.729 -3.655 4.318 1.00 0.00 C ATOM 274 O VAL A 17 50.764 -4.878 4.239 1.00 0.00 O ATOM 275 CB VAL A 17 51.709 -2.355 2.384 1.00 0.00 C ATOM 276 CG1 VAL A 17 52.693 -3.517 2.130 1.00 0.00 C ATOM 277 CG2 VAL A 17 51.280 -1.735 1.043 1.00 0.00 C ATOM 0 H VAL A 17 50.046 -0.786 3.287 1.00 0.00 H new ATOM 0 HA VAL A 17 49.901 -3.449 2.392 1.00 0.00 H new ATOM 0 HB VAL A 17 52.234 -1.639 3.016 1.00 0.00 H new ATOM 0 HG11 VAL A 17 53.581 -3.138 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 17 52.981 -3.964 3.081 1.00 0.00 H new ATOM 0 HG13 VAL A 17 52.213 -4.270 1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 17 52.162 -1.394 0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 17 50.755 -2.482 0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 17 50.619 -0.889 1.228 1.00 0.00 H new ATOM 287 N GLN A 18 50.951 -3.026 5.499 1.00 0.00 N ATOM 288 CA GLN A 18 51.243 -3.735 6.736 1.00 0.00 C ATOM 289 C GLN A 18 50.077 -4.630 7.146 1.00 0.00 C ATOM 290 O GLN A 18 50.259 -5.783 7.532 1.00 0.00 O ATOM 291 CB GLN A 18 51.514 -2.732 7.887 1.00 0.00 C ATOM 292 CG GLN A 18 52.198 -3.332 9.139 1.00 0.00 C ATOM 293 CD GLN A 18 53.631 -3.782 8.812 1.00 0.00 C ATOM 294 OE1 GLN A 18 54.378 -2.904 8.085 1.00 0.00 O flip ATOM 295 NE2 GLN A 18 54.066 -4.873 9.187 1.00 0.00 N flip ATOM 0 H GLN A 18 50.929 -2.012 5.604 1.00 0.00 H new ATOM 0 HA GLN A 18 52.127 -4.347 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 18 52.138 -1.925 7.504 1.00 0.00 H new ATOM 0 HB3 GLN A 18 50.566 -2.286 8.189 1.00 0.00 H new ATOM 0 HG2 GLN A 18 52.218 -2.592 9.939 1.00 0.00 H new ATOM 0 HG3 GLN A 18 51.619 -4.181 9.504 1.00 0.00 H new ATOM 0 HE21 GLN A 18 53.472 -5.500 9.730 1.00 0.00 H new ATOM 0 HE22 GLN A 18 55.020 -5.149 8.955 1.00 0.00 H new ATOM 304 N ILE A 19 48.832 -4.098 7.042 1.00 0.00 N ATOM 305 CA ILE A 19 47.601 -4.850 7.235 1.00 0.00 C ATOM 306 C ILE A 19 47.375 -5.891 6.148 1.00 0.00 C ATOM 307 O ILE A 19 47.043 -7.039 6.443 1.00 0.00 O ATOM 308 CB ILE A 19 46.394 -3.912 7.339 1.00 0.00 C ATOM 309 CG1 ILE A 19 46.509 -2.968 8.564 1.00 0.00 C ATOM 310 CG2 ILE A 19 45.054 -4.690 7.382 1.00 0.00 C ATOM 311 CD1 ILE A 19 46.607 -3.682 9.916 1.00 0.00 C ATOM 0 H ILE A 19 48.671 -3.116 6.817 1.00 0.00 H new ATOM 0 HA ILE A 19 47.710 -5.388 8.177 1.00 0.00 H new ATOM 0 HB ILE A 19 46.397 -3.303 6.435 1.00 0.00 H new ATOM 0 HG12 ILE A 19 47.388 -2.337 8.437 1.00 0.00 H new ATOM 0 HG13 ILE A 19 45.642 -2.308 8.579 1.00 0.00 H new ATOM 0 HG21 ILE A 19 44.226 -3.985 7.456 1.00 0.00 H new ATOM 0 HG22 ILE A 19 44.947 -5.281 6.472 1.00 0.00 H new ATOM 0 HG23 ILE A 19 45.045 -5.352 8.248 1.00 0.00 H new ATOM 0 HD11 ILE A 19 46.684 -2.943 10.713 1.00 0.00 H new ATOM 0 HD12 ILE A 19 45.717 -4.291 10.071 1.00 0.00 H new ATOM 0 HD13 ILE A 19 47.490 -4.321 9.927 1.00 0.00 H new ATOM 323 N ASN A 20 47.544 -5.523 4.856 1.00 0.00 N ATOM 324 CA ASN A 20 47.191 -6.402 3.759 1.00 0.00 C ATOM 325 C ASN A 20 48.372 -6.528 2.789 1.00 0.00 C ATOM 326 O ASN A 20 48.409 -5.806 1.790 1.00 0.00 O ATOM 327 CB ASN A 20 45.926 -5.835 3.056 1.00 0.00 C ATOM 328 CG ASN A 20 45.303 -6.854 2.105 1.00 0.00 C ATOM 329 OD1 ASN A 20 45.542 -6.875 0.898 1.00 0.00 O ATOM 330 ND2 ASN A 20 44.467 -7.749 2.703 1.00 0.00 N ATOM 0 H ASN A 20 47.923 -4.621 4.567 1.00 0.00 H new ATOM 0 HA ASN A 20 46.966 -7.403 4.128 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.192 -5.543 3.807 1.00 0.00 H new ATOM 0 HB3 ASN A 20 46.191 -4.935 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 20 44.012 -8.472 2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 20 44.297 -7.696 3.707 1.00 0.00 H new ATOM 337 N PRO A 21 49.357 -7.410 2.993 1.00 0.00 N ATOM 338 CA PRO A 21 50.561 -7.477 2.160 1.00 0.00 C ATOM 339 C PRO A 21 50.333 -8.115 0.801 1.00 0.00 C ATOM 340 O PRO A 21 51.261 -8.134 -0.003 1.00 0.00 O ATOM 341 CB PRO A 21 51.547 -8.285 3.022 1.00 0.00 C ATOM 342 CG PRO A 21 50.650 -9.186 3.872 1.00 0.00 C ATOM 343 CD PRO A 21 49.475 -8.258 4.185 1.00 0.00 C ATOM 0 HA PRO A 21 50.927 -6.483 1.902 1.00 0.00 H new ATOM 0 HB2 PRO A 21 52.229 -8.870 2.405 1.00 0.00 H new ATOM 0 HB3 PRO A 21 52.160 -7.632 3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 21 50.334 -10.076 3.329 1.00 0.00 H new ATOM 0 HG3 PRO A 21 51.153 -9.527 4.777 1.00 0.00 H new ATOM 0 HD2 PRO A 21 48.560 -8.822 4.365 1.00 0.00 H new ATOM 0 HD3 PRO A 21 49.664 -7.664 5.079 1.00 0.00 H new ATOM 351 N ARG A 22 49.127 -8.669 0.544 1.00 0.00 N ATOM 352 CA ARG A 22 48.697 -9.236 -0.722 1.00 0.00 C ATOM 353 C ARG A 22 48.634 -8.198 -1.840 1.00 0.00 C ATOM 354 O ARG A 22 48.921 -8.497 -2.999 1.00 0.00 O ATOM 355 CB ARG A 22 47.318 -9.934 -0.582 1.00 0.00 C ATOM 356 CG ARG A 22 46.882 -10.719 -1.837 1.00 0.00 C ATOM 357 CD ARG A 22 45.518 -11.413 -1.696 1.00 0.00 C ATOM 358 NE ARG A 22 44.422 -10.417 -1.963 1.00 0.00 N ATOM 359 CZ ARG A 22 43.939 -10.159 -3.216 1.00 0.00 C ATOM 360 NH1 ARG A 22 42.972 -9.209 -3.373 1.00 0.00 N ATOM 361 NH2 ARG A 22 44.419 -10.833 -4.298 1.00 0.00 N ATOM 0 H ARG A 22 48.403 -8.728 1.260 1.00 0.00 H new ATOM 0 HA ARG A 22 49.451 -9.974 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 22 47.352 -10.616 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 22 46.563 -9.181 -0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 22 46.845 -10.036 -2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 22 47.639 -11.470 -2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 22 45.447 -12.245 -2.396 1.00 0.00 H new ATOM 0 HD3 ARG A 22 45.411 -11.829 -0.694 1.00 0.00 H new ATOM 0 HE ARG A 22 44.021 -9.911 -1.173 1.00 0.00 H new ATOM 0 HH11 ARG A 22 42.619 -8.702 -2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 22 42.602 -9.006 -4.302 1.00 0.00 H new ATOM 0 HH21 ARG A 22 45.146 -11.538 -4.178 1.00 0.00 H new ATOM 0 HH22 ARG A 22 44.051 -10.632 -5.228 1.00 0.00 H new ATOM 375 N THR A 23 48.196 -6.956 -1.510 1.00 0.00 N ATOM 376 CA THR A 23 47.799 -5.933 -2.476 1.00 0.00 C ATOM 377 C THR A 23 48.945 -5.437 -3.361 1.00 0.00 C ATOM 378 O THR A 23 50.127 -5.573 -3.051 1.00 0.00 O ATOM 379 CB THR A 23 47.089 -4.753 -1.800 1.00 0.00 C ATOM 380 OG1 THR A 23 46.423 -3.920 -2.741 1.00 0.00 O ATOM 381 CG2 THR A 23 48.070 -3.873 -0.998 1.00 0.00 C ATOM 0 H THR A 23 48.112 -6.645 -0.542 1.00 0.00 H new ATOM 0 HA THR A 23 47.092 -6.432 -3.139 1.00 0.00 H new ATOM 0 HB THR A 23 46.359 -5.201 -1.126 1.00 0.00 H new ATOM 0 HG1 THR A 23 46.554 -2.980 -2.496 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.526 -3.049 -0.536 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.547 -4.473 -0.223 1.00 0.00 H new ATOM 0 HG23 THR A 23 48.832 -3.474 -1.668 1.00 0.00 H new ATOM 389 N THR A 24 48.596 -4.869 -4.538 1.00 0.00 N ATOM 390 CA THR A 24 49.529 -4.613 -5.624 1.00 0.00 C ATOM 391 C THR A 24 49.307 -3.220 -6.192 1.00 0.00 C ATOM 392 O THR A 24 48.390 -2.499 -5.794 1.00 0.00 O ATOM 393 CB THR A 24 49.459 -5.700 -6.709 1.00 0.00 C ATOM 394 OG1 THR A 24 50.524 -5.592 -7.650 1.00 0.00 O ATOM 395 CG2 THR A 24 48.117 -5.678 -7.467 1.00 0.00 C ATOM 0 H THR A 24 47.642 -4.577 -4.748 1.00 0.00 H new ATOM 0 HA THR A 24 50.541 -4.653 -5.220 1.00 0.00 H new ATOM 0 HB THR A 24 49.552 -6.648 -6.178 1.00 0.00 H new ATOM 0 HG1 THR A 24 50.442 -6.302 -8.320 1.00 0.00 H new ATOM 0 HG21 THR A 24 48.113 -6.463 -8.223 1.00 0.00 H new ATOM 0 HG22 THR A 24 47.300 -5.846 -6.765 1.00 0.00 H new ATOM 0 HG23 THR A 24 47.987 -4.709 -7.949 1.00 0.00 H new ATOM 403 N ALA A 25 50.170 -2.803 -7.147 1.00 0.00 N ATOM 404 CA ALA A 25 50.336 -1.451 -7.655 1.00 0.00 C ATOM 405 C ALA A 25 49.090 -0.851 -8.291 1.00 0.00 C ATOM 406 O ALA A 25 48.878 0.359 -8.236 1.00 0.00 O ATOM 407 CB ALA A 25 51.496 -1.420 -8.671 1.00 0.00 C ATOM 0 H ALA A 25 50.805 -3.458 -7.604 1.00 0.00 H new ATOM 0 HA ALA A 25 50.552 -0.833 -6.784 1.00 0.00 H new ATOM 0 HB1 ALA A 25 51.620 -0.406 -9.051 1.00 0.00 H new ATOM 0 HB2 ALA A 25 52.417 -1.739 -8.182 1.00 0.00 H new ATOM 0 HB3 ALA A 25 51.273 -2.093 -9.499 1.00 0.00 H new ATOM 413 N LYS A 26 48.211 -1.699 -8.875 1.00 0.00 N ATOM 414 CA LYS A 26 46.932 -1.313 -9.446 1.00 0.00 C ATOM 415 C LYS A 26 45.991 -0.709 -8.406 1.00 0.00 C ATOM 416 O LYS A 26 45.302 0.275 -8.667 1.00 0.00 O ATOM 417 CB LYS A 26 46.231 -2.521 -10.112 1.00 0.00 C ATOM 418 CG LYS A 26 46.970 -3.036 -11.359 1.00 0.00 C ATOM 419 CD LYS A 26 46.237 -4.205 -12.036 1.00 0.00 C ATOM 420 CE LYS A 26 47.032 -4.810 -13.193 1.00 0.00 C ATOM 421 NZ LYS A 26 46.266 -5.913 -13.804 1.00 0.00 N ATOM 0 H LYS A 26 48.394 -2.699 -8.956 1.00 0.00 H new ATOM 0 HA LYS A 26 47.152 -0.554 -10.197 1.00 0.00 H new ATOM 0 HB2 LYS A 26 46.148 -3.330 -9.387 1.00 0.00 H new ATOM 0 HB3 LYS A 26 45.216 -2.236 -10.390 1.00 0.00 H new ATOM 0 HG2 LYS A 26 47.084 -2.220 -12.073 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.973 -3.355 -11.077 1.00 0.00 H new ATOM 0 HD2 LYS A 26 46.035 -4.979 -11.296 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.272 -3.858 -12.406 1.00 0.00 H new ATOM 0 HE2 LYS A 26 47.244 -4.045 -13.940 1.00 0.00 H new ATOM 0 HE3 LYS A 26 47.993 -5.178 -12.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.811 -6.321 -14.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 46.086 -6.648 -13.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.360 -5.549 -14.163 1.00 0.00 H new ATOM 435 N ASP A 27 45.958 -1.282 -7.179 1.00 0.00 N ATOM 436 CA ASP A 27 45.227 -0.732 -6.053 1.00 0.00 C ATOM 437 C ASP A 27 45.832 0.598 -5.595 1.00 0.00 C ATOM 438 O ASP A 27 45.106 1.559 -5.357 1.00 0.00 O ATOM 439 CB ASP A 27 45.192 -1.792 -4.916 1.00 0.00 C ATOM 440 CG ASP A 27 44.308 -1.406 -3.732 1.00 0.00 C ATOM 441 OD1 ASP A 27 43.092 -1.175 -3.957 1.00 0.00 O ATOM 442 OD2 ASP A 27 44.842 -1.380 -2.593 1.00 0.00 O ATOM 0 H ASP A 27 46.449 -2.148 -6.959 1.00 0.00 H new ATOM 0 HA ASP A 27 44.203 -0.507 -6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 27 44.839 -2.738 -5.326 1.00 0.00 H new ATOM 0 HB3 ASP A 27 46.208 -1.959 -4.558 1.00 0.00 H new ATOM 447 N LEU A 28 47.184 0.685 -5.502 1.00 0.00 N ATOM 448 CA LEU A 28 47.885 1.909 -5.132 1.00 0.00 C ATOM 449 C LEU A 28 47.675 3.064 -6.091 1.00 0.00 C ATOM 450 O LEU A 28 47.381 4.164 -5.633 1.00 0.00 O ATOM 451 CB LEU A 28 49.424 1.695 -4.955 1.00 0.00 C ATOM 452 CG LEU A 28 49.904 1.089 -3.609 1.00 0.00 C ATOM 453 CD1 LEU A 28 49.826 2.164 -2.507 1.00 0.00 C ATOM 454 CD2 LEU A 28 49.198 -0.204 -3.160 1.00 0.00 C ATOM 0 H LEU A 28 47.806 -0.102 -5.685 1.00 0.00 H new ATOM 0 HA LEU A 28 47.434 2.174 -4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 28 49.770 1.047 -5.760 1.00 0.00 H new ATOM 0 HB3 LEU A 28 49.917 2.658 -5.087 1.00 0.00 H new ATOM 0 HG LEU A 28 50.933 0.777 -3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 28 50.163 1.740 -1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 28 50.464 3.006 -2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 28 48.796 2.507 -2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 28 49.615 -0.535 -2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 28 48.131 -0.014 -3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 28 49.348 -0.980 -3.911 1.00 0.00 H new ATOM 466 N VAL A 29 47.758 2.860 -7.432 1.00 0.00 N ATOM 467 CA VAL A 29 47.516 3.942 -8.386 1.00 0.00 C ATOM 468 C VAL A 29 46.098 4.492 -8.326 1.00 0.00 C ATOM 469 O VAL A 29 45.901 5.708 -8.331 1.00 0.00 O ATOM 470 CB VAL A 29 47.930 3.589 -9.823 1.00 0.00 C ATOM 471 CG1 VAL A 29 47.078 2.472 -10.450 1.00 0.00 C ATOM 472 CG2 VAL A 29 47.899 4.858 -10.703 1.00 0.00 C ATOM 0 H VAL A 29 47.989 1.963 -7.860 1.00 0.00 H new ATOM 0 HA VAL A 29 48.175 4.748 -8.063 1.00 0.00 H new ATOM 0 HB VAL A 29 48.946 3.197 -9.772 1.00 0.00 H new ATOM 0 HG11 VAL A 29 47.426 2.275 -11.464 1.00 0.00 H new ATOM 0 HG12 VAL A 29 47.170 1.565 -9.852 1.00 0.00 H new ATOM 0 HG13 VAL A 29 46.034 2.783 -10.479 1.00 0.00 H new ATOM 0 HG21 VAL A 29 48.193 4.602 -11.721 1.00 0.00 H new ATOM 0 HG22 VAL A 29 46.890 5.271 -10.710 1.00 0.00 H new ATOM 0 HG23 VAL A 29 48.591 5.597 -10.300 1.00 0.00 H new ATOM 482 N LYS A 30 45.067 3.626 -8.191 1.00 0.00 N ATOM 483 CA LYS A 30 43.694 4.058 -8.011 1.00 0.00 C ATOM 484 C LYS A 30 43.496 4.822 -6.701 1.00 0.00 C ATOM 485 O LYS A 30 42.894 5.897 -6.666 1.00 0.00 O ATOM 486 CB LYS A 30 42.771 2.816 -8.071 1.00 0.00 C ATOM 487 CG LYS A 30 41.267 3.115 -7.990 1.00 0.00 C ATOM 488 CD LYS A 30 40.424 1.830 -8.104 1.00 0.00 C ATOM 489 CE LYS A 30 38.949 2.079 -8.426 1.00 0.00 C ATOM 490 NZ LYS A 30 38.294 2.808 -7.323 1.00 0.00 N ATOM 0 H LYS A 30 45.181 2.613 -8.206 1.00 0.00 H new ATOM 0 HA LYS A 30 43.439 4.751 -8.812 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.969 2.280 -8.999 1.00 0.00 H new ATOM 0 HB3 LYS A 30 43.037 2.146 -7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 30 41.045 3.613 -7.046 1.00 0.00 H new ATOM 0 HG3 LYS A 30 40.989 3.804 -8.787 1.00 0.00 H new ATOM 0 HD2 LYS A 30 40.852 1.195 -8.879 1.00 0.00 H new ATOM 0 HD3 LYS A 30 40.492 1.279 -7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 30 38.864 2.652 -9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 30 38.442 1.129 -8.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 37.290 2.953 -7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 38.373 2.255 -6.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 38.757 3.730 -7.194 1.00 0.00 H new ATOM 504 N MET A 31 44.053 4.291 -5.586 1.00 0.00 N ATOM 505 CA MET A 31 43.988 4.889 -4.267 1.00 0.00 C ATOM 506 C MET A 31 44.703 6.231 -4.150 1.00 0.00 C ATOM 507 O MET A 31 44.157 7.172 -3.572 1.00 0.00 O ATOM 508 CB MET A 31 44.519 3.873 -3.225 1.00 0.00 C ATOM 509 CG MET A 31 44.411 4.312 -1.754 1.00 0.00 C ATOM 510 SD MET A 31 44.699 2.951 -0.577 1.00 0.00 S ATOM 511 CE MET A 31 46.395 2.511 -1.050 1.00 0.00 C ATOM 0 H MET A 31 44.569 3.411 -5.599 1.00 0.00 H new ATOM 0 HA MET A 31 42.941 5.119 -4.071 1.00 0.00 H new ATOM 0 HB2 MET A 31 43.975 2.937 -3.347 1.00 0.00 H new ATOM 0 HB3 MET A 31 45.566 3.665 -3.448 1.00 0.00 H new ATOM 0 HG2 MET A 31 45.133 5.107 -1.565 1.00 0.00 H new ATOM 0 HG3 MET A 31 43.421 4.732 -1.579 1.00 0.00 H new ATOM 0 HE1 MET A 31 46.826 1.856 -0.293 1.00 0.00 H new ATOM 0 HE2 MET A 31 46.383 1.996 -2.011 1.00 0.00 H new ATOM 0 HE3 MET A 31 46.997 3.416 -1.131 1.00 0.00 H new ATOM 521 N LEU A 32 45.935 6.380 -4.705 1.00 0.00 N ATOM 522 CA LEU A 32 46.650 7.648 -4.667 1.00 0.00 C ATOM 523 C LEU A 32 45.999 8.738 -5.511 1.00 0.00 C ATOM 524 O LEU A 32 45.966 9.899 -5.099 1.00 0.00 O ATOM 525 CB LEU A 32 48.162 7.462 -5.014 1.00 0.00 C ATOM 526 CG LEU A 32 48.559 7.131 -6.474 1.00 0.00 C ATOM 527 CD1 LEU A 32 48.823 8.377 -7.335 1.00 0.00 C ATOM 528 CD2 LEU A 32 49.799 6.222 -6.507 1.00 0.00 C ATOM 0 H LEU A 32 46.438 5.630 -5.179 1.00 0.00 H new ATOM 0 HA LEU A 32 46.586 8.001 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.680 8.378 -4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 32 48.551 6.667 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 32 47.700 6.616 -6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.096 8.070 -8.345 1.00 0.00 H new ATOM 0 HD12 LEU A 32 47.923 8.990 -7.373 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.638 8.955 -6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.061 6.002 -7.542 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.634 6.727 -6.021 1.00 0.00 H new ATOM 0 HD23 LEU A 32 49.582 5.292 -5.982 1.00 0.00 H new ATOM 540 N GLU A 33 45.395 8.389 -6.681 1.00 0.00 N ATOM 541 CA GLU A 33 44.601 9.312 -7.480 1.00 0.00 C ATOM 542 C GLU A 33 43.335 9.770 -6.774 1.00 0.00 C ATOM 543 O GLU A 33 43.009 10.953 -6.801 1.00 0.00 O ATOM 544 CB GLU A 33 44.220 8.719 -8.865 1.00 0.00 C ATOM 545 CG GLU A 33 45.437 8.566 -9.813 1.00 0.00 C ATOM 546 CD GLU A 33 45.044 7.998 -11.179 1.00 0.00 C ATOM 547 OE1 GLU A 33 44.500 6.864 -11.225 1.00 0.00 O ATOM 548 OE2 GLU A 33 45.298 8.700 -12.192 1.00 0.00 O ATOM 0 H GLU A 33 45.457 7.453 -7.081 1.00 0.00 H new ATOM 0 HA GLU A 33 45.247 10.178 -7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 33 43.754 7.744 -8.721 1.00 0.00 H new ATOM 0 HB3 GLU A 33 43.477 9.361 -9.337 1.00 0.00 H new ATOM 0 HG2 GLU A 33 45.912 9.537 -9.949 1.00 0.00 H new ATOM 0 HG3 GLU A 33 46.176 7.912 -9.349 1.00 0.00 H new ATOM 555 N GLU A 34 42.607 8.847 -6.097 1.00 0.00 N ATOM 556 CA GLU A 34 41.459 9.171 -5.262 1.00 0.00 C ATOM 557 C GLU A 34 41.833 10.057 -4.075 1.00 0.00 C ATOM 558 O GLU A 34 41.130 11.009 -3.754 1.00 0.00 O ATOM 559 CB GLU A 34 40.780 7.869 -4.754 1.00 0.00 C ATOM 560 CG GLU A 34 39.495 8.055 -3.901 1.00 0.00 C ATOM 561 CD GLU A 34 38.329 8.666 -4.684 1.00 0.00 C ATOM 562 OE1 GLU A 34 37.802 9.716 -4.238 1.00 0.00 O ATOM 563 OE2 GLU A 34 37.941 8.061 -5.717 1.00 0.00 O ATOM 0 H GLU A 34 42.816 7.849 -6.126 1.00 0.00 H new ATOM 0 HA GLU A 34 40.761 9.733 -5.883 1.00 0.00 H new ATOM 0 HB2 GLU A 34 40.532 7.252 -5.618 1.00 0.00 H new ATOM 0 HB3 GLU A 34 41.506 7.312 -4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 34 39.189 7.088 -3.503 1.00 0.00 H new ATOM 0 HG3 GLU A 34 39.724 8.693 -3.047 1.00 0.00 H new ATOM 570 N THR A 35 42.967 9.749 -3.400 1.00 0.00 N ATOM 571 CA THR A 35 43.530 10.531 -2.296 1.00 0.00 C ATOM 572 C THR A 35 43.952 11.929 -2.724 1.00 0.00 C ATOM 573 O THR A 35 43.684 12.903 -2.025 1.00 0.00 O ATOM 574 CB THR A 35 44.714 9.840 -1.626 1.00 0.00 C ATOM 575 OG1 THR A 35 44.331 8.572 -1.111 1.00 0.00 O ATOM 576 CG2 THR A 35 45.262 10.640 -0.430 1.00 0.00 C ATOM 0 H THR A 35 43.524 8.924 -3.623 1.00 0.00 H new ATOM 0 HA THR A 35 42.718 10.613 -1.573 1.00 0.00 H new ATOM 0 HB THR A 35 45.476 9.751 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 35 44.220 7.939 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 35 46.103 10.105 0.011 1.00 0.00 H new ATOM 0 HG22 THR A 35 45.594 11.621 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 35 44.477 10.761 0.317 1.00 0.00 H new ATOM 584 N GLY A 36 44.628 12.063 -3.892 1.00 0.00 N ATOM 585 CA GLY A 36 45.042 13.356 -4.426 1.00 0.00 C ATOM 586 C GLY A 36 46.511 13.645 -4.279 1.00 0.00 C ATOM 587 O GLY A 36 46.928 14.795 -4.371 1.00 0.00 O ATOM 0 H GLY A 36 44.894 11.272 -4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 36 44.779 13.401 -5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 36 44.477 14.141 -3.924 1.00 0.00 H new ATOM 591 N THR A 37 47.347 12.609 -4.052 1.00 0.00 N ATOM 592 CA THR A 37 48.797 12.761 -3.929 1.00 0.00 C ATOM 593 C THR A 37 49.426 12.021 -5.080 1.00 0.00 C ATOM 594 O THR A 37 49.168 10.835 -5.260 1.00 0.00 O ATOM 595 CB THR A 37 49.369 12.193 -2.638 1.00 0.00 C ATOM 596 OG1 THR A 37 48.804 12.848 -1.513 1.00 0.00 O ATOM 597 CG2 THR A 37 50.900 12.363 -2.537 1.00 0.00 C ATOM 0 H THR A 37 47.026 11.646 -3.950 1.00 0.00 H new ATOM 0 HA THR A 37 49.015 13.829 -3.929 1.00 0.00 H new ATOM 0 HB THR A 37 49.124 11.131 -2.649 1.00 0.00 H new ATOM 0 HG1 THR A 37 49.181 12.470 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 37 51.252 11.940 -1.596 1.00 0.00 H new ATOM 0 HG22 THR A 37 51.379 11.847 -3.369 1.00 0.00 H new ATOM 0 HG23 THR A 37 51.152 13.423 -2.575 1.00 0.00 H new ATOM 605 N LYS A 38 50.293 12.681 -5.881 1.00 0.00 N ATOM 606 CA LYS A 38 50.962 12.019 -6.988 1.00 0.00 C ATOM 607 C LYS A 38 52.341 11.541 -6.579 1.00 0.00 C ATOM 608 O LYS A 38 53.153 12.302 -6.054 1.00 0.00 O ATOM 609 CB LYS A 38 51.108 12.935 -8.227 1.00 0.00 C ATOM 610 CG LYS A 38 49.762 13.326 -8.858 1.00 0.00 C ATOM 611 CD LYS A 38 49.942 14.176 -10.126 1.00 0.00 C ATOM 612 CE LYS A 38 48.618 14.507 -10.815 1.00 0.00 C ATOM 613 NZ LYS A 38 48.889 15.259 -12.055 1.00 0.00 N ATOM 0 H LYS A 38 50.535 13.666 -5.770 1.00 0.00 H new ATOM 0 HA LYS A 38 50.332 11.171 -7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 38 51.643 13.840 -7.940 1.00 0.00 H new ATOM 0 HB3 LYS A 38 51.718 12.428 -8.975 1.00 0.00 H new ATOM 0 HG2 LYS A 38 49.202 12.424 -9.104 1.00 0.00 H new ATOM 0 HG3 LYS A 38 49.169 13.881 -8.131 1.00 0.00 H new ATOM 0 HD2 LYS A 38 50.452 15.104 -9.866 1.00 0.00 H new ATOM 0 HD3 LYS A 38 50.586 13.643 -10.826 1.00 0.00 H new ATOM 0 HE2 LYS A 38 48.074 13.590 -11.043 1.00 0.00 H new ATOM 0 HE3 LYS A 38 47.986 15.095 -10.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 47.990 15.486 -12.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 49.391 16.140 -11.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 49.477 14.682 -12.690 1.00 0.00 H new ATOM 627 N VAL A 39 52.631 10.248 -6.833 1.00 0.00 N ATOM 628 CA VAL A 39 53.939 9.640 -6.675 1.00 0.00 C ATOM 629 C VAL A 39 54.199 8.801 -7.907 1.00 0.00 C ATOM 630 O VAL A 39 53.276 8.465 -8.648 1.00 0.00 O ATOM 631 CB VAL A 39 54.107 8.771 -5.420 1.00 0.00 C ATOM 632 CG1 VAL A 39 53.948 9.646 -4.159 1.00 0.00 C ATOM 633 CG2 VAL A 39 53.070 7.630 -5.413 1.00 0.00 C ATOM 0 H VAL A 39 51.927 9.589 -7.164 1.00 0.00 H new ATOM 0 HA VAL A 39 54.656 10.451 -6.552 1.00 0.00 H new ATOM 0 HB VAL A 39 55.103 8.329 -5.425 1.00 0.00 H new ATOM 0 HG11 VAL A 39 54.068 9.027 -3.269 1.00 0.00 H new ATOM 0 HG12 VAL A 39 54.707 10.429 -4.161 1.00 0.00 H new ATOM 0 HG13 VAL A 39 52.957 10.101 -4.154 1.00 0.00 H new ATOM 0 HG21 VAL A 39 53.203 7.023 -4.517 1.00 0.00 H new ATOM 0 HG22 VAL A 39 52.065 8.052 -5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 39 53.208 7.007 -6.297 1.00 0.00 H new ATOM 643 N SER A 40 55.475 8.445 -8.162 1.00 0.00 N ATOM 644 CA SER A 40 55.853 7.517 -9.217 1.00 0.00 C ATOM 645 C SER A 40 55.412 6.088 -8.938 1.00 0.00 C ATOM 646 O SER A 40 55.435 5.614 -7.805 1.00 0.00 O ATOM 647 CB SER A 40 57.382 7.485 -9.449 1.00 0.00 C ATOM 648 OG SER A 40 57.845 8.770 -9.841 1.00 0.00 O ATOM 0 H SER A 40 56.269 8.803 -7.631 1.00 0.00 H new ATOM 0 HA SER A 40 55.341 7.893 -10.103 1.00 0.00 H new ATOM 0 HB2 SER A 40 57.889 7.170 -8.537 1.00 0.00 H new ATOM 0 HB3 SER A 40 57.625 6.752 -10.218 1.00 0.00 H new ATOM 0 HG SER A 40 58.814 8.739 -9.984 1.00 0.00 H new ATOM 654 N ILE A 41 55.036 5.338 -10.001 1.00 0.00 N ATOM 655 CA ILE A 41 54.613 3.942 -9.934 1.00 0.00 C ATOM 656 C ILE A 41 55.729 3.019 -9.453 1.00 0.00 C ATOM 657 O ILE A 41 55.521 2.123 -8.633 1.00 0.00 O ATOM 658 CB ILE A 41 54.046 3.482 -11.278 1.00 0.00 C ATOM 659 CG1 ILE A 41 52.780 4.288 -11.674 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.735 1.966 -11.278 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.598 4.168 -10.702 1.00 0.00 C ATOM 0 H ILE A 41 55.023 5.710 -10.951 1.00 0.00 H new ATOM 0 HA ILE A 41 53.819 3.880 -9.190 1.00 0.00 H new ATOM 0 HB ILE A 41 54.818 3.673 -12.023 1.00 0.00 H new ATOM 0 HG12 ILE A 41 53.052 5.340 -11.762 1.00 0.00 H new ATOM 0 HG13 ILE A 41 52.453 3.959 -12.660 1.00 0.00 H new ATOM 0 HG21 ILE A 41 53.334 1.677 -12.249 1.00 0.00 H new ATOM 0 HG22 ILE A 41 54.650 1.407 -11.082 1.00 0.00 H new ATOM 0 HG23 ILE A 41 53.002 1.745 -10.502 1.00 0.00 H new ATOM 0 HD11 ILE A 41 50.764 4.767 -11.068 1.00 0.00 H new ATOM 0 HD12 ILE A 41 51.291 3.125 -10.630 1.00 0.00 H new ATOM 0 HD13 ILE A 41 51.899 4.527 -9.718 1.00 0.00 H new ATOM 673 N SER A 42 56.968 3.216 -9.954 1.00 0.00 N ATOM 674 CA SER A 42 58.099 2.342 -9.676 1.00 0.00 C ATOM 675 C SER A 42 58.481 2.279 -8.209 1.00 0.00 C ATOM 676 O SER A 42 58.762 1.201 -7.695 1.00 0.00 O ATOM 677 CB SER A 42 59.366 2.744 -10.469 1.00 0.00 C ATOM 678 OG SER A 42 59.109 2.646 -11.866 1.00 0.00 O ATOM 0 H SER A 42 57.200 3.997 -10.567 1.00 0.00 H new ATOM 0 HA SER A 42 57.747 1.360 -9.992 1.00 0.00 H new ATOM 0 HB2 SER A 42 59.659 3.763 -10.214 1.00 0.00 H new ATOM 0 HB3 SER A 42 60.199 2.095 -10.196 1.00 0.00 H new ATOM 0 HG SER A 42 59.912 2.903 -12.365 1.00 0.00 H new ATOM 684 N THR A 43 58.494 3.425 -7.484 1.00 0.00 N ATOM 685 CA THR A 43 58.842 3.453 -6.062 1.00 0.00 C ATOM 686 C THR A 43 57.816 2.733 -5.187 1.00 0.00 C ATOM 687 O THR A 43 58.185 2.000 -4.273 1.00 0.00 O ATOM 688 CB THR A 43 59.149 4.870 -5.546 1.00 0.00 C ATOM 689 OG1 THR A 43 59.735 4.835 -4.250 1.00 0.00 O ATOM 690 CG2 THR A 43 57.911 5.782 -5.493 1.00 0.00 C ATOM 0 H THR A 43 58.265 4.340 -7.873 1.00 0.00 H new ATOM 0 HA THR A 43 59.771 2.889 -5.979 1.00 0.00 H new ATOM 0 HB THR A 43 59.850 5.288 -6.268 1.00 0.00 H new ATOM 0 HG1 THR A 43 59.920 5.749 -3.950 1.00 0.00 H new ATOM 0 HG21 THR A 43 58.199 6.765 -5.120 1.00 0.00 H new ATOM 0 HG22 THR A 43 57.490 5.882 -6.493 1.00 0.00 H new ATOM 0 HG23 THR A 43 57.166 5.346 -4.828 1.00 0.00 H new ATOM 698 N VAL A 44 56.490 2.858 -5.462 1.00 0.00 N ATOM 699 CA VAL A 44 55.476 2.148 -4.687 1.00 0.00 C ATOM 700 C VAL A 44 55.525 0.648 -4.957 1.00 0.00 C ATOM 701 O VAL A 44 55.390 -0.159 -4.036 1.00 0.00 O ATOM 702 CB VAL A 44 54.055 2.708 -4.861 1.00 0.00 C ATOM 703 CG1 VAL A 44 54.059 4.186 -4.421 1.00 0.00 C ATOM 704 CG2 VAL A 44 53.491 2.576 -6.288 1.00 0.00 C ATOM 0 H VAL A 44 56.116 3.442 -6.210 1.00 0.00 H new ATOM 0 HA VAL A 44 55.728 2.318 -3.640 1.00 0.00 H new ATOM 0 HB VAL A 44 53.393 2.108 -4.237 1.00 0.00 H new ATOM 0 HG11 VAL A 44 53.059 4.603 -4.537 1.00 0.00 H new ATOM 0 HG12 VAL A 44 54.362 4.254 -3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 44 54.760 4.748 -5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 44 52.486 2.995 -6.322 1.00 0.00 H new ATOM 0 HG22 VAL A 44 54.133 3.115 -6.984 1.00 0.00 H new ATOM 0 HG23 VAL A 44 53.455 1.523 -6.569 1.00 0.00 H new ATOM 714 N LYS A 45 55.797 0.235 -6.224 1.00 0.00 N ATOM 715 CA LYS A 45 56.054 -1.147 -6.597 1.00 0.00 C ATOM 716 C LYS A 45 57.300 -1.708 -5.916 1.00 0.00 C ATOM 717 O LYS A 45 57.287 -2.828 -5.409 1.00 0.00 O ATOM 718 CB LYS A 45 56.189 -1.295 -8.136 1.00 0.00 C ATOM 719 CG LYS A 45 56.390 -2.751 -8.598 1.00 0.00 C ATOM 720 CD LYS A 45 56.538 -2.925 -10.120 1.00 0.00 C ATOM 721 CE LYS A 45 55.218 -2.837 -10.884 1.00 0.00 C ATOM 722 NZ LYS A 45 55.460 -3.104 -12.315 1.00 0.00 N ATOM 0 H LYS A 45 55.840 0.878 -7.014 1.00 0.00 H new ATOM 0 HA LYS A 45 55.195 -1.724 -6.255 1.00 0.00 H new ATOM 0 HB2 LYS A 45 55.295 -0.891 -8.612 1.00 0.00 H new ATOM 0 HB3 LYS A 45 57.031 -0.694 -8.478 1.00 0.00 H new ATOM 0 HG2 LYS A 45 57.278 -3.154 -8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 45 55.543 -3.347 -8.258 1.00 0.00 H new ATOM 0 HD2 LYS A 45 57.217 -2.161 -10.499 1.00 0.00 H new ATOM 0 HD3 LYS A 45 57.000 -3.891 -10.322 1.00 0.00 H new ATOM 0 HE2 LYS A 45 54.505 -3.558 -10.484 1.00 0.00 H new ATOM 0 HE3 LYS A 45 54.777 -1.848 -10.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 54.562 -3.044 -12.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 56.126 -2.400 -12.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 55.863 -4.056 -12.427 1.00 0.00 H new ATOM 736 N ARG A 46 58.403 -0.924 -5.854 1.00 0.00 N ATOM 737 CA ARG A 46 59.660 -1.270 -5.204 1.00 0.00 C ATOM 738 C ARG A 46 59.485 -1.548 -3.717 1.00 0.00 C ATOM 739 O ARG A 46 59.968 -2.556 -3.208 1.00 0.00 O ATOM 740 CB ARG A 46 60.644 -0.093 -5.366 1.00 0.00 C ATOM 741 CG ARG A 46 62.068 -0.252 -4.812 1.00 0.00 C ATOM 742 CD ARG A 46 62.671 1.150 -4.650 1.00 0.00 C ATOM 743 NE ARG A 46 64.167 1.090 -4.604 1.00 0.00 N ATOM 744 CZ ARG A 46 64.910 2.237 -4.532 1.00 0.00 C ATOM 745 NH1 ARG A 46 66.269 2.169 -4.585 1.00 0.00 N ATOM 746 NH2 ARG A 46 64.288 3.445 -4.411 1.00 0.00 N ATOM 0 H ARG A 46 58.427 0.003 -6.278 1.00 0.00 H new ATOM 0 HA ARG A 46 60.037 -2.177 -5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.724 0.129 -6.430 1.00 0.00 H new ATOM 0 HB3 ARG A 46 60.198 0.781 -4.891 1.00 0.00 H new ATOM 0 HG2 ARG A 46 62.049 -0.772 -3.854 1.00 0.00 H new ATOM 0 HG3 ARG A 46 62.676 -0.853 -5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 46 62.354 1.784 -5.478 1.00 0.00 H new ATOM 0 HD3 ARG A 46 62.294 1.608 -3.736 1.00 0.00 H new ATOM 0 HE ARG A 46 64.637 0.185 -4.627 1.00 0.00 H new ATOM 0 HH11 ARG A 46 66.731 1.264 -4.678 1.00 0.00 H new ATOM 0 HH12 ARG A 46 66.825 3.023 -4.532 1.00 0.00 H new ATOM 0 HH21 ARG A 46 63.270 3.493 -4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 46 64.841 4.300 -4.357 1.00 0.00 H new ATOM 760 N VAL A 47 58.725 -0.681 -3.004 1.00 0.00 N ATOM 761 CA VAL A 47 58.390 -0.842 -1.593 1.00 0.00 C ATOM 762 C VAL A 47 57.570 -2.103 -1.345 1.00 0.00 C ATOM 763 O VAL A 47 57.873 -2.877 -0.432 1.00 0.00 O ATOM 764 CB VAL A 47 57.697 0.409 -1.049 1.00 0.00 C ATOM 765 CG1 VAL A 47 57.140 0.193 0.375 1.00 0.00 C ATOM 766 CG2 VAL A 47 58.724 1.563 -1.038 1.00 0.00 C ATOM 0 H VAL A 47 58.326 0.163 -3.415 1.00 0.00 H new ATOM 0 HA VAL A 47 59.323 -0.965 -1.043 1.00 0.00 H new ATOM 0 HB VAL A 47 56.849 0.645 -1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 47 56.657 1.108 0.719 1.00 0.00 H new ATOM 0 HG12 VAL A 47 56.413 -0.619 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 47 57.957 -0.063 1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 47 58.252 2.467 -0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 47 59.566 1.294 -0.401 1.00 0.00 H new ATOM 0 HG23 VAL A 47 59.080 1.743 -2.052 1.00 0.00 H new ATOM 776 N LEU A 48 56.547 -2.384 -2.191 1.00 0.00 N ATOM 777 CA LEU A 48 55.790 -3.629 -2.148 1.00 0.00 C ATOM 778 C LEU A 48 56.650 -4.855 -2.419 1.00 0.00 C ATOM 779 O LEU A 48 56.592 -5.834 -1.678 1.00 0.00 O ATOM 780 CB LEU A 48 54.654 -3.615 -3.201 1.00 0.00 C ATOM 781 CG LEU A 48 53.473 -2.674 -2.891 1.00 0.00 C ATOM 782 CD1 LEU A 48 52.641 -2.440 -4.162 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.582 -3.274 -1.795 1.00 0.00 C ATOM 0 H LEU A 48 56.235 -1.741 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 48 55.390 -3.695 -1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 48 55.079 -3.332 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.269 -4.629 -3.308 1.00 0.00 H new ATOM 0 HG LEU A 48 53.872 -1.722 -2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 48 51.809 -1.774 -3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 48 53.269 -1.987 -4.929 1.00 0.00 H new ATOM 0 HD13 LEU A 48 52.255 -3.393 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 48 51.753 -2.597 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.191 -4.235 -2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.168 -3.417 -0.887 1.00 0.00 H new ATOM 795 N TYR A 49 57.518 -4.803 -3.459 1.00 0.00 N ATOM 796 CA TYR A 49 58.411 -5.883 -3.835 1.00 0.00 C ATOM 797 C TYR A 49 59.413 -6.186 -2.725 1.00 0.00 C ATOM 798 O TYR A 49 59.604 -7.343 -2.354 1.00 0.00 O ATOM 799 CB TYR A 49 59.130 -5.529 -5.171 1.00 0.00 C ATOM 800 CG TYR A 49 59.980 -6.662 -5.686 1.00 0.00 C ATOM 801 CD1 TYR A 49 59.359 -7.744 -6.330 1.00 0.00 C ATOM 802 CD2 TYR A 49 61.377 -6.668 -5.528 1.00 0.00 C ATOM 803 CE1 TYR A 49 60.118 -8.817 -6.816 1.00 0.00 C ATOM 804 CE2 TYR A 49 62.137 -7.746 -6.007 1.00 0.00 C ATOM 805 CZ TYR A 49 61.508 -8.818 -6.653 1.00 0.00 C ATOM 806 OH TYR A 49 62.280 -9.896 -7.132 1.00 0.00 O ATOM 0 H TYR A 49 57.605 -3.984 -4.061 1.00 0.00 H new ATOM 0 HA TYR A 49 57.822 -6.788 -3.986 1.00 0.00 H new ATOM 0 HB2 TYR A 49 58.385 -5.267 -5.922 1.00 0.00 H new ATOM 0 HB3 TYR A 49 59.755 -4.649 -5.021 1.00 0.00 H new ATOM 0 HD1 TYR A 49 58.286 -7.749 -6.452 1.00 0.00 H new ATOM 0 HD2 TYR A 49 61.867 -5.840 -5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 49 59.631 -9.642 -7.315 1.00 0.00 H new ATOM 0 HE2 TYR A 49 63.209 -7.749 -5.877 1.00 0.00 H new ATOM 0 HH TYR A 49 63.226 -9.733 -6.936 1.00 0.00 H new ATOM 816 N ARG A 50 60.043 -5.145 -2.122 1.00 0.00 N ATOM 817 CA ARG A 50 60.914 -5.333 -0.977 1.00 0.00 C ATOM 818 C ARG A 50 60.215 -5.885 0.250 1.00 0.00 C ATOM 819 O ARG A 50 60.725 -6.814 0.864 1.00 0.00 O ATOM 820 CB ARG A 50 61.663 -4.045 -0.562 1.00 0.00 C ATOM 821 CG ARG A 50 62.769 -3.650 -1.553 1.00 0.00 C ATOM 822 CD ARG A 50 63.721 -2.604 -0.954 1.00 0.00 C ATOM 823 NE ARG A 50 65.077 -2.765 -1.580 1.00 0.00 N ATOM 824 CZ ARG A 50 65.963 -3.725 -1.168 1.00 0.00 C ATOM 825 NH1 ARG A 50 65.643 -4.565 -0.143 1.00 0.00 N ATOM 826 NH2 ARG A 50 67.166 -3.844 -1.798 1.00 0.00 N ATOM 0 H ARG A 50 59.952 -4.175 -2.424 1.00 0.00 H new ATOM 0 HA ARG A 50 61.629 -6.074 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 50 60.948 -3.226 -0.478 1.00 0.00 H new ATOM 0 HB3 ARG A 50 62.101 -4.188 0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 50 63.335 -4.536 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 50 62.318 -3.253 -2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 50 63.339 -1.599 -1.135 1.00 0.00 H new ATOM 0 HD3 ARG A 50 63.787 -2.730 0.127 1.00 0.00 H new ATOM 0 HE ARG A 50 65.347 -2.138 -2.338 1.00 0.00 H new ATOM 0 HH11 ARG A 50 64.739 -4.481 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 50 66.307 -5.278 0.159 1.00 0.00 H new ATOM 0 HH21 ARG A 50 67.401 -3.221 -2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 50 67.831 -4.556 -1.497 1.00 0.00 H new ATOM 840 N HIS A 51 59.013 -5.385 0.616 1.00 0.00 N ATOM 841 CA HIS A 51 58.247 -5.902 1.744 1.00 0.00 C ATOM 842 C HIS A 51 57.808 -7.354 1.526 1.00 0.00 C ATOM 843 O HIS A 51 57.719 -8.144 2.461 1.00 0.00 O ATOM 844 CB HIS A 51 57.009 -5.017 2.050 1.00 0.00 C ATOM 845 CG HIS A 51 56.354 -5.271 3.389 1.00 0.00 C ATOM 846 ND1 HIS A 51 55.726 -6.440 3.763 1.00 0.00 N ATOM 847 CD2 HIS A 51 56.258 -4.445 4.467 1.00 0.00 C ATOM 848 CE1 HIS A 51 55.286 -6.265 5.034 1.00 0.00 C ATOM 849 NE2 HIS A 51 55.584 -5.068 5.503 1.00 0.00 N ATOM 0 H HIS A 51 58.558 -4.612 0.130 1.00 0.00 H new ATOM 0 HA HIS A 51 58.916 -5.875 2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 51 57.309 -3.970 2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 51 56.268 -5.172 1.265 1.00 0.00 H new ATOM 0 HD2 HIS A 51 56.654 -3.441 4.508 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.754 -7.018 5.597 1.00 0.00 H new ATOM 0 HE2 HIS A 51 55.366 -4.687 6.424 1.00 0.00 H new ATOM 857 N ASN A 52 57.463 -7.751 0.278 1.00 0.00 N ATOM 858 CA ASN A 52 57.256 -9.153 -0.056 1.00 0.00 C ATOM 859 C ASN A 52 58.530 -9.997 0.067 1.00 0.00 C ATOM 860 O ASN A 52 58.482 -11.103 0.598 1.00 0.00 O ATOM 861 CB ASN A 52 56.743 -9.323 -1.514 1.00 0.00 C ATOM 862 CG ASN A 52 55.311 -8.830 -1.775 1.00 0.00 C ATOM 863 OD1 ASN A 52 54.466 -8.686 -0.722 1.00 0.00 O flip ATOM 864 ND2 ASN A 52 54.960 -8.606 -2.937 1.00 0.00 N flip ATOM 0 H ASN A 52 57.326 -7.110 -0.503 1.00 0.00 H new ATOM 0 HA ASN A 52 56.517 -9.501 0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 52 57.419 -8.790 -2.183 1.00 0.00 H new ATOM 0 HB3 ASN A 52 56.799 -10.379 -1.779 1.00 0.00 H new ATOM 0 HD21 ASN A 52 55.624 -8.725 -3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 52 54.006 -8.301 -3.132 1.00 0.00 H new