USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 352 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 15 LYS NZ :NH3+ -153:sc= 1.13 (180deg=0.37) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 2.08 K(o=2.1,f=-5.7!) USER MOD Single : A 42 SER OG : rot -55:sc= 0.275 USER MOD Single : A 44 GLN : amide:sc= -0.0171 X(o=-0.017,f=-0.49) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.575 K(o=-0.58,f=-3.3!) USER MOD Single : A 54 GLN : amide:sc= -1.24! C(o=-1.2!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -7.945 7.033 3.986 1.00 0.00 N ATOM 138 CA PRO A 10 -6.652 7.378 4.521 1.00 0.00 C ATOM 139 C PRO A 10 -6.547 7.001 6.005 1.00 0.00 C ATOM 140 O PRO A 10 -7.363 7.426 6.825 1.00 0.00 O ATOM 141 CB PRO A 10 -6.560 8.897 4.341 1.00 0.00 C ATOM 142 CG PRO A 10 -7.625 9.250 3.360 1.00 0.00 C ATOM 143 CD PRO A 10 -8.681 8.214 3.509 1.00 0.00 C ATOM 0 HA PRO A 10 -5.844 6.846 4.018 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.713 9.414 5.288 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.576 9.189 3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.024 10.245 3.559 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.231 9.262 2.344 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.447 8.523 4.220 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.185 8.017 2.563 1.00 0.00 H new ATOM 151 N GLY A 11 -5.567 6.198 6.324 1.00 0.00 N ATOM 152 CA GLY A 11 -5.383 5.732 7.668 1.00 0.00 C ATOM 153 C GLY A 11 -5.508 4.229 7.758 1.00 0.00 C ATOM 154 O GLY A 11 -5.085 3.629 8.748 1.00 0.00 O ATOM 0 H GLY A 11 -4.876 5.850 5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.401 6.038 8.029 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.122 6.199 8.320 1.00 0.00 H new ATOM 158 N ASP A 12 -6.064 3.622 6.710 1.00 0.00 N ATOM 159 CA ASP A 12 -6.290 2.172 6.661 1.00 0.00 C ATOM 160 C ASP A 12 -4.937 1.449 6.551 1.00 0.00 C ATOM 161 O ASP A 12 -3.944 2.032 6.062 1.00 0.00 O ATOM 162 CB ASP A 12 -7.173 1.823 5.452 1.00 0.00 C ATOM 163 CG ASP A 12 -7.931 0.508 5.596 1.00 0.00 C ATOM 164 OD1 ASP A 12 -9.168 0.524 5.425 1.00 0.00 O ATOM 165 OD2 ASP A 12 -7.305 -0.526 5.905 1.00 0.00 O ATOM 0 H ASP A 12 -6.371 4.117 5.872 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.797 1.851 7.571 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.890 2.628 5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.548 1.774 4.561 1.00 0.00 H new ATOM 170 N VAL A 13 -4.901 0.210 6.961 1.00 0.00 N ATOM 171 CA VAL A 13 -3.676 -0.570 7.015 1.00 0.00 C ATOM 172 C VAL A 13 -3.902 -1.883 6.291 1.00 0.00 C ATOM 173 O VAL A 13 -4.606 -2.766 6.780 1.00 0.00 O ATOM 174 CB VAL A 13 -3.207 -0.855 8.480 1.00 0.00 C ATOM 175 CG1 VAL A 13 -1.898 -1.640 8.484 1.00 0.00 C ATOM 176 CG2 VAL A 13 -3.052 0.439 9.273 1.00 0.00 C ATOM 0 H VAL A 13 -5.727 -0.300 7.273 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.889 0.012 6.535 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.976 -1.457 8.963 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.589 -1.828 9.512 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.042 -2.590 7.969 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.127 -1.064 7.973 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.725 0.208 10.287 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.311 1.076 8.789 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.009 0.960 9.310 1.00 0.00 H new ATOM 186 N VAL A 14 -3.293 -2.019 5.153 1.00 0.00 N ATOM 187 CA VAL A 14 -3.527 -3.144 4.298 1.00 0.00 C ATOM 188 C VAL A 14 -2.207 -3.744 3.812 1.00 0.00 C ATOM 189 O VAL A 14 -1.116 -3.294 4.193 1.00 0.00 O ATOM 190 CB VAL A 14 -4.394 -2.726 3.057 1.00 0.00 C ATOM 191 CG1 VAL A 14 -5.793 -2.280 3.477 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.716 -1.597 2.287 1.00 0.00 C ATOM 0 H VAL A 14 -2.616 -1.349 4.788 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.066 -3.893 4.878 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.486 -3.603 2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.366 -1.998 2.593 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.297 -3.099 3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.716 -1.424 4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.331 -1.320 1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.594 -0.733 2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.738 -1.930 1.939 1.00 0.00 H new ATOM 202 N LYS A 15 -2.317 -4.771 3.021 1.00 0.00 N ATOM 203 CA LYS A 15 -1.192 -5.379 2.354 1.00 0.00 C ATOM 204 C LYS A 15 -1.325 -5.147 0.864 1.00 0.00 C ATOM 205 O LYS A 15 -2.337 -5.504 0.251 1.00 0.00 O ATOM 206 CB LYS A 15 -1.059 -6.885 2.675 1.00 0.00 C ATOM 207 CG LYS A 15 -2.379 -7.596 2.896 1.00 0.00 C ATOM 208 CD LYS A 15 -2.238 -9.097 2.897 1.00 0.00 C ATOM 209 CE LYS A 15 -3.580 -9.783 3.184 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.926 -9.848 4.604 1.00 0.00 N ATOM 0 H LYS A 15 -3.208 -5.222 2.814 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.278 -4.912 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.530 -7.373 1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.444 -7.001 3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.806 -7.275 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.081 -7.302 2.116 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.857 -9.429 1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.507 -9.395 3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.369 -9.251 2.653 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.552 -10.795 2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.545 -10.666 4.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.058 -9.948 5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.421 -8.976 4.881 1.00 0.00 H new ATOM 224 N VAL A 16 -0.341 -4.531 0.300 1.00 0.00 N ATOM 225 CA VAL A 16 -0.341 -4.211 -1.099 1.00 0.00 C ATOM 226 C VAL A 16 0.886 -4.805 -1.718 1.00 0.00 C ATOM 227 O VAL A 16 1.985 -4.695 -1.166 1.00 0.00 O ATOM 228 CB VAL A 16 -0.341 -2.666 -1.356 1.00 0.00 C ATOM 229 CG1 VAL A 16 -0.380 -2.343 -2.850 1.00 0.00 C ATOM 230 CG2 VAL A 16 -1.499 -1.999 -0.651 1.00 0.00 C ATOM 0 H VAL A 16 0.497 -4.230 0.797 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.251 -4.618 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 16 0.591 -2.273 -0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.379 -1.262 -2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.495 -2.772 -3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.284 -2.764 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.475 -0.927 -0.846 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.437 -2.414 -1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.421 -2.174 0.422 1.00 0.00 H new ATOM 240 N LEU A 17 0.710 -5.459 -2.817 1.00 0.00 N ATOM 241 CA LEU A 17 1.812 -5.982 -3.546 1.00 0.00 C ATOM 242 C LEU A 17 2.390 -4.826 -4.336 1.00 0.00 C ATOM 243 O LEU A 17 1.829 -4.396 -5.346 1.00 0.00 O ATOM 244 CB LEU A 17 1.377 -7.223 -4.391 1.00 0.00 C ATOM 245 CG LEU A 17 2.430 -7.972 -5.260 1.00 0.00 C ATOM 246 CD1 LEU A 17 1.880 -9.328 -5.677 1.00 0.00 C ATOM 247 CD2 LEU A 17 2.806 -7.192 -6.518 1.00 0.00 C ATOM 0 H LEU A 17 -0.202 -5.645 -3.234 1.00 0.00 H new ATOM 0 HA LEU A 17 2.599 -6.377 -2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.946 -7.950 -3.703 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.576 -6.900 -5.056 1.00 0.00 H new ATOM 0 HG LEU A 17 3.326 -8.086 -4.649 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.619 -9.849 -6.285 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.658 -9.920 -4.789 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.968 -9.188 -6.257 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.543 -7.756 -7.089 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.917 -7.035 -7.128 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.227 -6.227 -6.236 1.00 0.00 H new ATOM 259 N GLU A 18 3.438 -4.266 -3.769 1.00 0.00 N ATOM 260 CA GLU A 18 4.132 -3.104 -4.285 1.00 0.00 C ATOM 261 C GLU A 18 4.745 -3.408 -5.647 1.00 0.00 C ATOM 262 O GLU A 18 4.479 -2.731 -6.639 1.00 0.00 O ATOM 263 CB GLU A 18 5.225 -2.722 -3.279 1.00 0.00 C ATOM 264 CG GLU A 18 6.120 -1.565 -3.688 1.00 0.00 C ATOM 265 CD GLU A 18 7.244 -1.356 -2.703 1.00 0.00 C ATOM 266 OE1 GLU A 18 7.263 -0.337 -1.975 1.00 0.00 O ATOM 267 OE2 GLU A 18 8.138 -2.227 -2.631 1.00 0.00 O ATOM 0 H GLU A 18 3.845 -4.621 -2.904 1.00 0.00 H new ATOM 0 HA GLU A 18 3.434 -2.277 -4.415 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.749 -2.472 -2.331 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.851 -3.596 -3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.534 -1.757 -4.678 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.526 -0.654 -3.762 1.00 0.00 H new ATOM 274 N SER A 19 5.559 -4.428 -5.685 1.00 0.00 N ATOM 275 CA SER A 19 6.236 -4.827 -6.882 1.00 0.00 C ATOM 276 C SER A 19 6.500 -6.319 -6.853 1.00 0.00 C ATOM 277 O SER A 19 6.689 -6.912 -5.764 1.00 0.00 O ATOM 278 CB SER A 19 7.548 -4.048 -7.019 1.00 0.00 C ATOM 279 OG SER A 19 7.299 -2.670 -7.233 1.00 0.00 O ATOM 0 H SER A 19 5.771 -5.010 -4.875 1.00 0.00 H new ATOM 0 HA SER A 19 5.608 -4.605 -7.744 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.148 -4.177 -6.118 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.129 -4.450 -7.849 1.00 0.00 H new ATOM 0 HG SER A 19 8.151 -2.193 -7.316 1.00 0.00 H new ATOM 285 N ALA A 20 6.495 -6.935 -8.025 1.00 0.00 N ATOM 286 CA ALA A 20 6.752 -8.353 -8.156 1.00 0.00 C ATOM 287 C ALA A 20 8.240 -8.617 -8.037 1.00 0.00 C ATOM 288 O ALA A 20 8.967 -8.605 -9.017 1.00 0.00 O ATOM 289 CB ALA A 20 6.192 -8.898 -9.465 1.00 0.00 C ATOM 0 H ALA A 20 6.312 -6.462 -8.910 1.00 0.00 H new ATOM 0 HA ALA A 20 6.241 -8.878 -7.349 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.401 -9.966 -9.534 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.114 -8.737 -9.495 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.660 -8.382 -10.304 1.00 0.00 H new ATOM 295 N ALA A 21 8.659 -8.762 -6.806 1.00 0.00 N ATOM 296 CA ALA A 21 10.032 -9.001 -6.400 1.00 0.00 C ATOM 297 C ALA A 21 10.004 -9.134 -4.907 1.00 0.00 C ATOM 298 O ALA A 21 10.617 -10.009 -4.332 1.00 0.00 O ATOM 299 CB ALA A 21 10.955 -7.843 -6.796 1.00 0.00 C ATOM 0 H ALA A 21 8.021 -8.715 -6.012 1.00 0.00 H new ATOM 0 HA ALA A 21 10.421 -9.893 -6.891 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.973 -8.062 -6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.937 -7.717 -7.879 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.613 -6.925 -6.318 1.00 0.00 H new ATOM 305 N LEU A 22 9.251 -8.240 -4.287 1.00 0.00 N ATOM 306 CA LEU A 22 9.044 -8.289 -2.856 1.00 0.00 C ATOM 307 C LEU A 22 7.705 -8.932 -2.565 1.00 0.00 C ATOM 308 O LEU A 22 7.597 -9.822 -1.737 1.00 0.00 O ATOM 309 CB LEU A 22 9.115 -6.885 -2.240 1.00 0.00 C ATOM 310 CG LEU A 22 10.461 -6.158 -2.355 1.00 0.00 C ATOM 311 CD1 LEU A 22 10.385 -4.794 -1.697 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.582 -6.982 -1.729 1.00 0.00 C ATOM 0 H LEU A 22 8.773 -7.471 -4.757 1.00 0.00 H new ATOM 0 HA LEU A 22 9.837 -8.886 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.351 -6.266 -2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.857 -6.962 -1.184 1.00 0.00 H new ATOM 0 HG LEU A 22 10.683 -6.026 -3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.348 -4.292 -1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.617 -4.196 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.135 -4.912 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.525 -6.444 -1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.365 -7.150 -0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.658 -7.941 -2.241 1.00 0.00 H new ATOM 324 N GLY A 23 6.684 -8.489 -3.272 1.00 0.00 N ATOM 325 CA GLY A 23 5.392 -9.051 -3.076 1.00 0.00 C ATOM 326 C GLY A 23 4.523 -8.138 -2.271 1.00 0.00 C ATOM 327 O GLY A 23 4.577 -6.911 -2.430 1.00 0.00 O ATOM 0 H GLY A 23 6.737 -7.751 -3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.926 -9.243 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.483 -10.012 -2.569 1.00 0.00 H new ATOM 331 N TRP A 24 3.719 -8.734 -1.448 1.00 0.00 N ATOM 332 CA TRP A 24 2.819 -8.053 -0.557 1.00 0.00 C ATOM 333 C TRP A 24 3.572 -7.406 0.588 1.00 0.00 C ATOM 334 O TRP A 24 4.180 -8.087 1.410 1.00 0.00 O ATOM 335 CB TRP A 24 1.798 -9.056 -0.021 1.00 0.00 C ATOM 336 CG TRP A 24 0.986 -9.673 -1.115 1.00 0.00 C ATOM 337 CD1 TRP A 24 1.259 -10.817 -1.813 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.212 -9.150 -1.656 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.284 -11.033 -2.753 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.632 -10.020 -2.677 1.00 0.00 C ATOM 341 CE3 TRP A 24 -0.971 -8.030 -1.369 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.787 -9.792 -3.417 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.106 -7.805 -2.096 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.509 -8.679 -3.112 1.00 0.00 C ATOM 0 H TRP A 24 3.666 -9.750 -1.372 1.00 0.00 H new ATOM 0 HA TRP A 24 2.307 -7.262 -1.105 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.316 -9.840 0.531 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.134 -8.555 0.684 1.00 0.00 H new ATOM 0 HD1 TRP A 24 2.115 -11.455 -1.649 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.248 -11.819 -3.402 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.673 -7.348 -0.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.098 -10.468 -4.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.706 -6.933 -1.882 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.412 -8.466 -3.666 1.00 0.00 H new ATOM 355 N VAL A 25 3.547 -6.102 0.624 1.00 0.00 N ATOM 356 CA VAL A 25 4.195 -5.363 1.668 1.00 0.00 C ATOM 357 C VAL A 25 3.093 -4.675 2.463 1.00 0.00 C ATOM 358 O VAL A 25 1.944 -4.584 1.999 1.00 0.00 O ATOM 359 CB VAL A 25 5.183 -4.270 1.104 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.160 -3.767 2.172 1.00 0.00 C ATOM 361 CG2 VAL A 25 5.929 -4.752 -0.135 1.00 0.00 C ATOM 0 H VAL A 25 3.076 -5.523 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 25 4.789 -6.044 2.278 1.00 0.00 H new ATOM 0 HB VAL A 25 4.562 -3.426 0.804 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.820 -3.016 1.737 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.601 -3.325 2.997 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.755 -4.602 2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.597 -3.966 -0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.512 -5.639 0.113 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.212 -4.997 -0.919 1.00 0.00 H new ATOM 371 N ARG A 26 3.428 -4.208 3.619 1.00 0.00 N ATOM 372 CA ARG A 26 2.503 -3.512 4.476 1.00 0.00 C ATOM 373 C ARG A 26 2.341 -2.119 3.933 1.00 0.00 C ATOM 374 O ARG A 26 3.333 -1.450 3.630 1.00 0.00 O ATOM 375 CB ARG A 26 3.073 -3.446 5.880 1.00 0.00 C ATOM 376 CG ARG A 26 2.195 -2.749 6.906 1.00 0.00 C ATOM 377 CD ARG A 26 2.945 -2.569 8.216 1.00 0.00 C ATOM 378 NE ARG A 26 3.401 -3.852 8.798 1.00 0.00 N ATOM 379 CZ ARG A 26 4.690 -4.133 9.110 1.00 0.00 C ATOM 380 NH1 ARG A 26 5.667 -3.340 8.692 1.00 0.00 N ATOM 381 NH2 ARG A 26 4.991 -5.250 9.786 1.00 0.00 N ATOM 0 H ARG A 26 4.366 -4.296 4.009 1.00 0.00 H new ATOM 0 HA ARG A 26 1.542 -4.026 4.508 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.268 -4.462 6.223 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.034 -2.933 5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.881 -1.778 6.524 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.290 -3.333 7.076 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.808 -1.924 8.050 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.300 -2.060 8.932 1.00 0.00 H new ATOM 0 HE ARG A 26 2.700 -4.571 8.976 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.450 -2.515 8.133 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.635 -3.555 8.929 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.249 -5.891 10.067 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.962 -5.459 10.019 1.00 0.00 H new ATOM 395 N ALA A 27 1.138 -1.691 3.787 1.00 0.00 N ATOM 396 CA ALA A 27 0.887 -0.392 3.257 1.00 0.00 C ATOM 397 C ALA A 27 -0.251 0.280 3.979 1.00 0.00 C ATOM 398 O ALA A 27 -1.264 -0.337 4.287 1.00 0.00 O ATOM 399 CB ALA A 27 0.628 -0.465 1.768 1.00 0.00 C ATOM 0 H ALA A 27 0.303 -2.224 4.029 1.00 0.00 H new ATOM 0 HA ALA A 27 1.777 0.217 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.439 0.537 1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.499 -0.888 1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.240 -1.096 1.580 1.00 0.00 H new ATOM 405 N ARG A 28 -0.064 1.518 4.270 1.00 0.00 N ATOM 406 CA ARG A 28 -1.039 2.318 4.938 1.00 0.00 C ATOM 407 C ARG A 28 -1.589 3.291 3.938 1.00 0.00 C ATOM 408 O ARG A 28 -0.823 4.012 3.303 1.00 0.00 O ATOM 409 CB ARG A 28 -0.359 3.052 6.096 1.00 0.00 C ATOM 410 CG ARG A 28 -1.224 4.048 6.849 1.00 0.00 C ATOM 411 CD ARG A 28 -0.402 4.733 7.930 1.00 0.00 C ATOM 412 NE ARG A 28 0.789 5.410 7.360 1.00 0.00 N ATOM 413 CZ ARG A 28 1.979 5.561 7.971 1.00 0.00 C ATOM 414 NH1 ARG A 28 2.161 5.102 9.219 1.00 0.00 N ATOM 415 NH2 ARG A 28 2.987 6.175 7.334 1.00 0.00 N ATOM 0 H ARG A 28 0.795 2.021 4.045 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.850 1.712 5.341 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.008 2.310 6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.512 3.579 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.624 4.791 6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.076 3.537 7.297 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.021 5.462 8.452 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.085 3.997 8.669 1.00 0.00 H new ATOM 0 HE ARG A 28 0.698 5.796 6.420 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.396 4.637 9.708 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.064 5.218 9.679 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.852 6.528 6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.889 6.289 7.797 1.00 0.00 H new ATOM 429 N VAL A 29 -2.883 3.282 3.765 1.00 0.00 N ATOM 430 CA VAL A 29 -3.536 4.177 2.836 1.00 0.00 C ATOM 431 C VAL A 29 -3.370 5.579 3.344 1.00 0.00 C ATOM 432 O VAL A 29 -3.668 5.866 4.491 1.00 0.00 O ATOM 433 CB VAL A 29 -5.033 3.844 2.685 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.673 4.728 1.622 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.227 2.373 2.345 1.00 0.00 C ATOM 0 H VAL A 29 -3.518 2.656 4.261 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.080 4.066 1.852 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.524 4.041 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.730 4.478 1.529 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.571 5.774 1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.176 4.564 0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.291 2.160 2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.720 2.146 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.809 1.757 3.141 1.00 0.00 H new ATOM 445 N ILE A 30 -2.844 6.415 2.525 1.00 0.00 N ATOM 446 CA ILE A 30 -2.583 7.767 2.914 1.00 0.00 C ATOM 447 C ILE A 30 -3.584 8.683 2.301 1.00 0.00 C ATOM 448 O ILE A 30 -4.002 9.658 2.915 1.00 0.00 O ATOM 449 CB ILE A 30 -1.142 8.213 2.516 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.089 7.356 3.221 1.00 0.00 C ATOM 451 CG2 ILE A 30 -0.895 9.705 2.790 1.00 0.00 C ATOM 452 CD1 ILE A 30 -0.131 7.429 4.738 1.00 0.00 C ATOM 0 H ILE A 30 -2.580 6.190 1.566 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.663 7.818 4.000 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.052 8.063 1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.220 6.318 2.916 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.900 7.666 2.882 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.122 9.965 2.496 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.603 10.302 2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.028 9.907 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.649 6.792 5.155 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.032 8.458 5.057 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.105 7.090 5.092 1.00 0.00 H new ATOM 464 N ARG A 31 -3.990 8.385 1.097 1.00 0.00 N ATOM 465 CA ARG A 31 -4.801 9.232 0.421 1.00 0.00 C ATOM 466 C ARG A 31 -5.599 8.520 -0.631 1.00 0.00 C ATOM 467 O ARG A 31 -5.199 7.487 -1.166 1.00 0.00 O ATOM 468 CB ARG A 31 -3.892 10.248 -0.155 1.00 0.00 C ATOM 469 CG ARG A 31 -4.156 10.669 -1.557 1.00 0.00 C ATOM 470 CD ARG A 31 -3.352 11.885 -1.954 1.00 0.00 C ATOM 471 NE ARG A 31 -1.874 11.657 -1.801 1.00 0.00 N ATOM 472 CZ ARG A 31 -0.935 12.602 -1.542 1.00 0.00 C ATOM 473 NH1 ARG A 31 -1.303 13.865 -1.276 1.00 0.00 N ATOM 474 NH2 ARG A 31 0.369 12.273 -1.511 1.00 0.00 N ATOM 0 H ARG A 31 -3.741 7.533 0.595 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.549 9.687 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.929 11.134 0.478 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.874 9.861 -0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.921 9.845 -2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.218 10.884 -1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.574 12.144 -2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.653 12.735 -1.341 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.544 10.697 -1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.291 14.117 -1.268 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.594 14.573 -1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.656 11.309 -1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.071 12.987 -1.316 1.00 0.00 H new ATOM 575 N VAL A 38 -4.583 5.370 -6.065 1.00 0.00 N ATOM 576 CA VAL A 38 -4.850 5.216 -4.640 1.00 0.00 C ATOM 577 C VAL A 38 -3.499 5.241 -3.944 1.00 0.00 C ATOM 578 O VAL A 38 -2.580 4.529 -4.327 1.00 0.00 O ATOM 579 CB VAL A 38 -5.559 3.887 -4.303 1.00 0.00 C ATOM 580 CG1 VAL A 38 -6.007 3.849 -2.838 1.00 0.00 C ATOM 581 CG2 VAL A 38 -6.721 3.609 -5.248 1.00 0.00 C ATOM 0 HA VAL A 38 -5.514 6.017 -4.314 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.831 3.088 -4.446 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.503 2.900 -2.634 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.137 3.951 -2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.700 4.669 -2.648 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.193 2.665 -4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.452 4.414 -5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.351 3.549 -6.272 1.00 0.00 H new ATOM 591 N VAL A 39 -3.385 6.057 -2.974 1.00 0.00 N ATOM 592 CA VAL A 39 -2.119 6.324 -2.355 1.00 0.00 C ATOM 593 C VAL A 39 -1.945 5.552 -1.078 1.00 0.00 C ATOM 594 O VAL A 39 -2.741 5.688 -0.138 1.00 0.00 O ATOM 595 CB VAL A 39 -1.979 7.833 -2.083 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.756 8.139 -1.255 1.00 0.00 C ATOM 597 CG2 VAL A 39 -1.914 8.584 -3.391 1.00 0.00 C ATOM 0 H VAL A 39 -4.167 6.573 -2.571 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.338 6.000 -3.043 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.853 8.154 -1.517 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.692 9.214 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.826 7.623 -0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.135 7.802 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.815 9.651 -3.193 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.054 8.240 -3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.826 8.404 -3.960 1.00 0.00 H new ATOM 607 N VAL A 40 -0.892 4.790 -1.026 1.00 0.00 N ATOM 608 CA VAL A 40 -0.560 4.012 0.116 1.00 0.00 C ATOM 609 C VAL A 40 0.915 4.194 0.368 1.00 0.00 C ATOM 610 O VAL A 40 1.680 4.453 -0.558 1.00 0.00 O ATOM 611 CB VAL A 40 -0.885 2.488 -0.061 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.377 2.239 -0.208 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.134 1.890 -1.243 1.00 0.00 C ATOM 0 H VAL A 40 -0.230 4.695 -1.796 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.164 4.353 0.957 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.548 1.991 0.849 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.557 1.171 -0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.895 2.597 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.750 2.771 -1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.383 0.833 -1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.419 2.411 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.939 1.997 -1.084 1.00 0.00 H new ATOM 623 N GLN A 41 1.289 4.117 1.579 1.00 0.00 N ATOM 624 CA GLN A 41 2.651 4.269 1.961 1.00 0.00 C ATOM 625 C GLN A 41 3.006 3.152 2.893 1.00 0.00 C ATOM 626 O GLN A 41 2.288 2.895 3.865 1.00 0.00 O ATOM 627 CB GLN A 41 2.825 5.609 2.668 1.00 0.00 C ATOM 628 CG GLN A 41 4.231 5.941 3.155 1.00 0.00 C ATOM 629 CD GLN A 41 4.234 7.123 4.101 1.00 0.00 C ATOM 630 OE1 GLN A 41 3.283 7.330 4.861 1.00 0.00 O ATOM 631 NE2 GLN A 41 5.268 7.918 4.059 1.00 0.00 N ATOM 0 H GLN A 41 0.653 3.943 2.358 1.00 0.00 H new ATOM 0 HA GLN A 41 3.300 4.241 1.086 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.504 6.398 1.988 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.152 5.633 3.525 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.656 5.072 3.658 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.870 6.159 2.299 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.038 7.720 3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 41 5.306 8.738 4.665 1.00 0.00 H new ATOM 640 N SER A 42 4.051 2.459 2.577 1.00 0.00 N ATOM 641 CA SER A 42 4.578 1.456 3.452 1.00 0.00 C ATOM 642 C SER A 42 5.154 2.123 4.697 1.00 0.00 C ATOM 643 O SER A 42 5.475 3.321 4.676 1.00 0.00 O ATOM 644 CB SER A 42 5.633 0.637 2.707 1.00 0.00 C ATOM 645 OG SER A 42 5.039 -0.206 1.766 1.00 0.00 O ATOM 0 H SER A 42 4.566 2.570 1.704 1.00 0.00 H new ATOM 0 HA SER A 42 3.788 0.776 3.771 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.334 1.307 2.209 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.209 0.045 3.419 1.00 0.00 H new ATOM 0 HG SER A 42 4.370 -0.770 2.208 1.00 0.00 H new ATOM 651 N ASP A 43 5.300 1.367 5.758 1.00 0.00 N ATOM 652 CA ASP A 43 5.805 1.886 7.041 1.00 0.00 C ATOM 653 C ASP A 43 7.256 2.316 6.939 1.00 0.00 C ATOM 654 O ASP A 43 7.749 3.075 7.758 1.00 0.00 O ATOM 655 CB ASP A 43 5.592 0.874 8.167 1.00 0.00 C ATOM 656 CG ASP A 43 6.147 -0.486 7.841 1.00 0.00 C ATOM 657 OD1 ASP A 43 5.504 -1.210 7.032 1.00 0.00 O ATOM 658 OD2 ASP A 43 7.152 -0.893 8.404 1.00 0.00 O ATOM 0 H ASP A 43 5.077 0.372 5.774 1.00 0.00 H new ATOM 0 HA ASP A 43 5.227 2.777 7.287 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.063 1.245 9.077 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.525 0.786 8.374 1.00 0.00 H new ATOM 663 N GLN A 44 7.899 1.875 5.877 1.00 0.00 N ATOM 664 CA GLN A 44 9.254 2.268 5.549 1.00 0.00 C ATOM 665 C GLN A 44 9.272 3.674 4.901 1.00 0.00 C ATOM 666 O GLN A 44 10.309 4.165 4.480 1.00 0.00 O ATOM 667 CB GLN A 44 9.895 1.216 4.642 1.00 0.00 C ATOM 668 CG GLN A 44 9.084 0.915 3.396 1.00 0.00 C ATOM 669 CD GLN A 44 9.658 -0.203 2.557 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.861 -0.416 2.519 1.00 0.00 O ATOM 671 NE2 GLN A 44 8.799 -0.911 1.858 1.00 0.00 N ATOM 0 H GLN A 44 7.489 1.224 5.208 1.00 0.00 H new ATOM 0 HA GLN A 44 9.843 2.327 6.464 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.887 1.559 4.346 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.032 0.295 5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 44 8.067 0.653 3.689 1.00 0.00 H new ATOM 0 HG3 GLN A 44 9.018 1.817 2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.802 -0.704 1.915 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.130 -1.667 1.259 1.00 0.00 H new ATOM 680 N GLY A 45 8.088 4.271 4.768 1.00 0.00 N ATOM 681 CA GLY A 45 7.977 5.657 4.377 1.00 0.00 C ATOM 682 C GLY A 45 7.733 5.925 2.908 1.00 0.00 C ATOM 683 O GLY A 45 7.466 7.069 2.540 1.00 0.00 O ATOM 0 H GLY A 45 7.195 3.806 4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.164 6.108 4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.894 6.169 4.670 1.00 0.00 H new ATOM 687 N ARG A 46 7.779 4.927 2.068 1.00 0.00 N ATOM 688 CA ARG A 46 7.636 5.176 0.683 1.00 0.00 C ATOM 689 C ARG A 46 6.184 5.088 0.220 1.00 0.00 C ATOM 690 O ARG A 46 5.469 4.134 0.558 1.00 0.00 O ATOM 691 CB ARG A 46 8.570 4.264 -0.088 1.00 0.00 C ATOM 692 CG ARG A 46 8.242 2.771 -0.134 1.00 0.00 C ATOM 693 CD ARG A 46 9.540 2.011 -0.279 1.00 0.00 C ATOM 694 NE ARG A 46 9.426 0.675 -0.854 1.00 0.00 N ATOM 695 CZ ARG A 46 10.450 -0.192 -0.933 1.00 0.00 C ATOM 696 NH1 ARG A 46 11.626 0.095 -0.353 1.00 0.00 N ATOM 697 NH2 ARG A 46 10.297 -1.340 -1.545 1.00 0.00 N ATOM 0 H ARG A 46 7.913 3.949 2.326 1.00 0.00 H new ATOM 0 HA ARG A 46 7.925 6.207 0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.618 4.627 -1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.568 4.373 0.336 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.722 2.467 0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.577 2.553 -0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.217 2.598 -0.900 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.003 1.926 0.704 1.00 0.00 H new ATOM 0 HE ARG A 46 8.518 0.383 -1.216 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.745 0.974 0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.400 -0.566 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.398 -1.579 -1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.077 -1.995 -1.603 1.00 0.00 H new ATOM 711 N GLU A 47 5.752 6.123 -0.483 1.00 0.00 N ATOM 712 CA GLU A 47 4.418 6.202 -1.056 1.00 0.00 C ATOM 713 C GLU A 47 4.455 5.513 -2.405 1.00 0.00 C ATOM 714 O GLU A 47 5.446 5.623 -3.136 1.00 0.00 O ATOM 715 CB GLU A 47 4.012 7.680 -1.310 1.00 0.00 C ATOM 716 CG GLU A 47 2.588 7.814 -1.863 1.00 0.00 C ATOM 717 CD GLU A 47 2.267 9.129 -2.585 1.00 0.00 C ATOM 718 OE1 GLU A 47 2.440 9.179 -3.837 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.733 10.076 -1.949 1.00 0.00 O ATOM 0 H GLU A 47 6.327 6.944 -0.674 1.00 0.00 H new ATOM 0 HA GLU A 47 3.709 5.741 -0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.090 8.240 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.714 8.130 -2.012 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.409 6.990 -2.554 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.886 7.695 -1.037 1.00 0.00 H new ATOM 726 N PHE A 48 3.423 4.812 -2.714 1.00 0.00 N ATOM 727 CA PHE A 48 3.252 4.218 -3.996 1.00 0.00 C ATOM 728 C PHE A 48 1.783 4.134 -4.299 1.00 0.00 C ATOM 729 O PHE A 48 0.946 4.433 -3.430 1.00 0.00 O ATOM 730 CB PHE A 48 3.985 2.857 -4.152 1.00 0.00 C ATOM 731 CG PHE A 48 3.704 1.816 -3.104 1.00 0.00 C ATOM 732 CD1 PHE A 48 2.767 0.819 -3.319 1.00 0.00 C ATOM 733 CD2 PHE A 48 4.411 1.817 -1.916 1.00 0.00 C ATOM 734 CE1 PHE A 48 2.543 -0.152 -2.364 1.00 0.00 C ATOM 735 CE2 PHE A 48 4.186 0.860 -0.964 1.00 0.00 C ATOM 736 CZ PHE A 48 3.257 -0.128 -1.183 1.00 0.00 C ATOM 0 H PHE A 48 2.654 4.630 -2.069 1.00 0.00 H new ATOM 0 HA PHE A 48 3.731 4.856 -4.739 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.725 2.440 -5.125 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.058 3.048 -4.164 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.207 0.801 -4.242 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.151 2.583 -1.737 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.812 -0.927 -2.540 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.741 0.882 -0.038 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.086 -0.885 -0.432 1.00 0.00 H new ATOM 746 N THR A 49 1.455 3.782 -5.496 1.00 0.00 N ATOM 747 CA THR A 49 0.094 3.729 -5.878 1.00 0.00 C ATOM 748 C THR A 49 -0.416 2.299 -5.772 1.00 0.00 C ATOM 749 O THR A 49 0.316 1.337 -6.051 1.00 0.00 O ATOM 750 CB THR A 49 -0.135 4.326 -7.297 1.00 0.00 C ATOM 751 OG1 THR A 49 -1.517 4.418 -7.563 1.00 0.00 O ATOM 752 CG2 THR A 49 0.550 3.513 -8.389 1.00 0.00 C ATOM 0 H THR A 49 2.119 3.526 -6.227 1.00 0.00 H new ATOM 0 HA THR A 49 -0.481 4.351 -5.192 1.00 0.00 H new ATOM 0 HB THR A 49 0.312 5.320 -7.305 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.654 4.796 -8.457 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.359 3.972 -9.359 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.624 3.488 -8.205 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.158 2.496 -8.386 1.00 0.00 H new ATOM 760 N ALA A 50 -1.625 2.164 -5.335 1.00 0.00 N ATOM 761 CA ALA A 50 -2.222 0.888 -5.149 1.00 0.00 C ATOM 762 C ALA A 50 -3.315 0.651 -6.166 1.00 0.00 C ATOM 763 O ALA A 50 -4.065 1.559 -6.524 1.00 0.00 O ATOM 764 CB ALA A 50 -2.784 0.778 -3.747 1.00 0.00 C ATOM 0 H ALA A 50 -2.231 2.948 -5.095 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.454 0.127 -5.288 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.240 -0.203 -3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -1.980 0.907 -3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.537 1.551 -3.595 1.00 0.00 H new ATOM 770 N ARG A 51 -3.383 -0.558 -6.643 1.00 0.00 N ATOM 771 CA ARG A 51 -4.434 -0.975 -7.535 1.00 0.00 C ATOM 772 C ARG A 51 -5.236 -1.993 -6.792 1.00 0.00 C ATOM 773 O ARG A 51 -4.655 -2.766 -6.056 1.00 0.00 O ATOM 774 CB ARG A 51 -3.856 -1.630 -8.786 1.00 0.00 C ATOM 775 CG ARG A 51 -3.089 -0.706 -9.714 1.00 0.00 C ATOM 776 CD ARG A 51 -2.459 -1.506 -10.847 1.00 0.00 C ATOM 777 NE ARG A 51 -3.449 -2.362 -11.554 1.00 0.00 N ATOM 778 CZ ARG A 51 -3.206 -3.621 -12.008 1.00 0.00 C ATOM 779 NH1 ARG A 51 -2.025 -4.205 -11.777 1.00 0.00 N ATOM 780 NH2 ARG A 51 -4.171 -4.308 -12.635 1.00 0.00 N ATOM 0 H ARG A 51 -2.707 -1.290 -6.424 1.00 0.00 H new ATOM 0 HA ARG A 51 -5.031 -0.117 -7.845 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.193 -2.439 -8.478 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.673 -2.084 -9.347 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.759 0.051 -10.122 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.315 -0.179 -9.156 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.000 -0.821 -11.560 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.661 -2.132 -10.447 1.00 0.00 H new ATOM 0 HE ARG A 51 -4.380 -1.976 -11.710 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.302 -3.706 -11.258 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.847 -5.149 -12.119 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.090 -3.887 -12.773 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.987 -5.252 -12.975 1.00 0.00 H new ATOM 794 N GLY A 52 -6.540 -2.044 -7.010 1.00 0.00 N ATOM 795 CA GLY A 52 -7.399 -2.997 -6.287 1.00 0.00 C ATOM 796 C GLY A 52 -7.058 -4.440 -6.565 1.00 0.00 C ATOM 797 O GLY A 52 -7.421 -5.329 -5.822 1.00 0.00 O ATOM 0 H GLY A 52 -7.033 -1.447 -7.674 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.315 -2.811 -5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.439 -2.818 -6.561 1.00 0.00 H new ATOM 801 N ASN A 53 -6.310 -4.655 -7.617 1.00 0.00 N ATOM 802 CA ASN A 53 -5.896 -5.989 -8.009 1.00 0.00 C ATOM 803 C ASN A 53 -4.591 -6.352 -7.311 1.00 0.00 C ATOM 804 O ASN A 53 -4.065 -7.438 -7.482 1.00 0.00 O ATOM 805 CB ASN A 53 -5.687 -6.066 -9.533 1.00 0.00 C ATOM 806 CG ASN A 53 -6.905 -5.657 -10.348 1.00 0.00 C ATOM 807 OD1 ASN A 53 -6.768 -5.121 -11.453 1.00 0.00 O ATOM 808 ND2 ASN A 53 -8.079 -5.877 -9.816 1.00 0.00 N ATOM 0 H ASN A 53 -5.968 -3.914 -8.229 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.680 -6.689 -7.719 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.848 -5.426 -9.807 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.410 -7.086 -9.800 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.925 -5.603 -10.316 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -8.149 -6.322 -8.901 1.00 0.00 H new ATOM 815 N GLN A 54 -4.069 -5.413 -6.548 1.00 0.00 N ATOM 816 CA GLN A 54 -2.815 -5.562 -5.876 1.00 0.00 C ATOM 817 C GLN A 54 -2.967 -5.271 -4.388 1.00 0.00 C ATOM 818 O GLN A 54 -1.971 -5.104 -3.691 1.00 0.00 O ATOM 819 CB GLN A 54 -1.807 -4.578 -6.482 1.00 0.00 C ATOM 820 CG GLN A 54 -1.413 -4.871 -7.926 1.00 0.00 C ATOM 821 CD GLN A 54 -0.380 -3.899 -8.489 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.389 -3.598 -9.685 1.00 0.00 O ATOM 823 NE2 GLN A 54 0.542 -3.454 -7.672 1.00 0.00 N ATOM 0 H GLN A 54 -4.520 -4.513 -6.381 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.466 -6.587 -5.998 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.227 -3.573 -6.432 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.907 -4.578 -5.868 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.016 -5.884 -7.987 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.306 -4.840 -8.550 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.523 -3.721 -6.688 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.279 -2.841 -8.020 1.00 0.00 H new ATOM 832 N VAL A 55 -4.198 -5.237 -3.889 1.00 0.00 N ATOM 833 CA VAL A 55 -4.419 -4.893 -2.481 1.00 0.00 C ATOM 834 C VAL A 55 -5.292 -5.905 -1.830 1.00 0.00 C ATOM 835 O VAL A 55 -6.249 -6.407 -2.417 1.00 0.00 O ATOM 836 CB VAL A 55 -5.087 -3.493 -2.258 1.00 0.00 C ATOM 837 CG1 VAL A 55 -5.162 -3.114 -0.775 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.438 -2.393 -3.060 1.00 0.00 C ATOM 0 H VAL A 55 -5.044 -5.438 -4.422 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.422 -4.868 -2.042 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.107 -3.598 -2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.633 -2.136 -0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.751 -3.858 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.156 -3.078 -0.357 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.946 -1.449 -2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.389 -2.307 -2.777 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.509 -2.627 -4.122 1.00 0.00 H new ATOM 848 N ARG A 56 -4.939 -6.215 -0.637 1.00 0.00 N ATOM 849 CA ARG A 56 -5.667 -7.038 0.211 1.00 0.00 C ATOM 850 C ARG A 56 -5.620 -6.371 1.548 1.00 0.00 C ATOM 851 O ARG A 56 -4.625 -5.762 1.894 1.00 0.00 O ATOM 852 CB ARG A 56 -5.021 -8.394 0.251 1.00 0.00 C ATOM 853 CG ARG A 56 -5.136 -9.140 -1.060 1.00 0.00 C ATOM 854 CD ARG A 56 -6.418 -9.939 -1.161 1.00 0.00 C ATOM 855 NE ARG A 56 -6.438 -11.047 -0.190 1.00 0.00 N ATOM 856 CZ ARG A 56 -7.454 -11.346 0.655 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.584 -10.652 0.634 1.00 0.00 N ATOM 858 NH2 ARG A 56 -7.325 -12.347 1.505 1.00 0.00 N ATOM 0 H ARG A 56 -4.077 -5.871 -0.215 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.698 -7.181 -0.113 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.968 -8.282 0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.481 -8.987 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.089 -8.429 -1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.284 -9.811 -1.169 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.272 -9.284 -0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.523 -10.336 -2.171 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.611 -11.643 -0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.697 -9.881 -0.025 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.340 -10.889 1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.463 -12.892 1.524 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.087 -12.576 2.143 1.00 0.00 H new ATOM 872 N LEU A 57 -6.676 -6.399 2.237 1.00 0.00 N ATOM 873 CA LEU A 57 -6.738 -5.795 3.554 1.00 0.00 C ATOM 874 C LEU A 57 -6.022 -6.667 4.612 1.00 0.00 C ATOM 875 O LEU A 57 -5.092 -7.393 4.320 1.00 0.00 O ATOM 876 CB LEU A 57 -8.200 -5.463 3.958 1.00 0.00 C ATOM 877 CG LEU A 57 -9.167 -6.632 4.163 1.00 0.00 C ATOM 878 CD1 LEU A 57 -10.395 -6.164 4.923 1.00 0.00 C ATOM 879 CD2 LEU A 57 -9.601 -7.272 2.844 1.00 0.00 C ATOM 0 H LEU A 57 -7.545 -6.836 1.931 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.200 -4.848 3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.169 -4.888 4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.620 -4.812 3.191 1.00 0.00 H new ATOM 0 HG LEU A 57 -8.633 -7.389 4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.077 -7.002 5.064 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.094 -5.773 5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.897 -5.380 4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -10.286 -8.095 3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -10.102 -6.527 2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.725 -7.650 2.318 1.00 0.00 H new ATOM 891 N ILE A 58 -6.437 -6.554 5.831 1.00 0.00 N ATOM 892 CA ILE A 58 -5.897 -7.354 6.964 1.00 0.00 C ATOM 893 C ILE A 58 -6.420 -8.780 6.958 1.00 0.00 C ATOM 894 O ILE A 58 -6.160 -9.580 7.841 1.00 0.00 O ATOM 895 CB ILE A 58 -6.122 -6.711 8.332 1.00 0.00 C ATOM 896 CG1 ILE A 58 -7.608 -6.345 8.538 1.00 0.00 C ATOM 897 CG2 ILE A 58 -5.200 -5.511 8.535 1.00 0.00 C ATOM 898 CD1 ILE A 58 -7.923 -5.770 9.905 1.00 0.00 C ATOM 0 H ILE A 58 -7.171 -5.903 6.108 1.00 0.00 H new ATOM 0 HA ILE A 58 -4.820 -7.378 6.800 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.865 -7.444 9.097 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -7.902 -5.623 7.776 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -8.215 -7.237 8.383 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.383 -5.074 9.517 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -4.161 -5.835 8.469 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.397 -4.766 7.764 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -8.987 -5.540 9.967 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -7.664 -6.497 10.674 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -7.345 -4.858 10.058 1.00 0.00 H new