USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=3 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 Set 1.1: A 42 SER OG : rot 43:sc= 0.348 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.621 K(o=0.97,f=0.22) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.498 X(o=-0.5,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0.462 K(o=0.46,f=-4.9!) USER MOD Single : A 54 GLN : amide:sc= 0.529 K(o=0.53,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 137 N PRO A 10 -7.959 7.227 4.832 1.00 0.00 N ATOM 138 CA PRO A 10 -6.592 7.535 5.155 1.00 0.00 C ATOM 139 C PRO A 10 -6.284 7.203 6.621 1.00 0.00 C ATOM 140 O PRO A 10 -6.891 7.754 7.540 1.00 0.00 O ATOM 141 CB PRO A 10 -6.454 9.035 4.858 1.00 0.00 C ATOM 142 CG PRO A 10 -7.687 9.413 4.098 1.00 0.00 C ATOM 143 CD PRO A 10 -8.730 8.420 4.471 1.00 0.00 C ATOM 0 HA PRO A 10 -5.881 6.946 4.576 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.371 9.611 5.780 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.556 9.237 4.274 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.005 10.424 4.352 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.502 9.397 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.338 8.772 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.410 8.222 3.642 1.00 0.00 H new ATOM 151 N GLY A 11 -5.371 6.282 6.806 1.00 0.00 N ATOM 152 CA GLY A 11 -5.030 5.797 8.112 1.00 0.00 C ATOM 153 C GLY A 11 -5.254 4.302 8.217 1.00 0.00 C ATOM 154 O GLY A 11 -4.787 3.664 9.162 1.00 0.00 O ATOM 0 H GLY A 11 -4.843 5.848 6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.987 6.027 8.327 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.631 6.311 8.862 1.00 0.00 H new ATOM 158 N ASP A 12 -5.957 3.747 7.225 1.00 0.00 N ATOM 159 CA ASP A 12 -6.293 2.313 7.190 1.00 0.00 C ATOM 160 C ASP A 12 -5.029 1.480 6.903 1.00 0.00 C ATOM 161 O ASP A 12 -3.987 2.035 6.492 1.00 0.00 O ATOM 162 CB ASP A 12 -7.350 2.052 6.114 1.00 0.00 C ATOM 163 CG ASP A 12 -8.146 0.781 6.348 1.00 0.00 C ATOM 164 OD1 ASP A 12 -9.309 0.889 6.770 1.00 0.00 O ATOM 165 OD2 ASP A 12 -7.606 -0.316 6.122 1.00 0.00 O ATOM 0 H ASP A 12 -6.310 4.273 6.425 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.694 2.019 8.160 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.035 2.899 6.075 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.861 1.992 5.142 1.00 0.00 H new ATOM 170 N VAL A 13 -5.127 0.177 7.046 1.00 0.00 N ATOM 171 CA VAL A 13 -3.986 -0.717 6.941 1.00 0.00 C ATOM 172 C VAL A 13 -4.290 -1.871 5.985 1.00 0.00 C ATOM 173 O VAL A 13 -5.082 -2.762 6.287 1.00 0.00 O ATOM 174 CB VAL A 13 -3.561 -1.293 8.334 1.00 0.00 C ATOM 175 CG1 VAL A 13 -2.397 -2.266 8.192 1.00 0.00 C ATOM 176 CG2 VAL A 13 -3.190 -0.174 9.304 1.00 0.00 C ATOM 0 H VAL A 13 -6.007 -0.300 7.240 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.157 -0.127 6.550 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.418 -1.831 8.739 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.122 -2.651 9.174 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.692 -3.094 7.547 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.543 -1.750 7.753 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.899 -0.605 10.262 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.358 0.400 8.897 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.048 0.483 9.447 1.00 0.00 H new ATOM 186 N VAL A 14 -3.621 -1.869 4.863 1.00 0.00 N ATOM 187 CA VAL A 14 -3.819 -2.870 3.832 1.00 0.00 C ATOM 188 C VAL A 14 -2.486 -3.409 3.378 1.00 0.00 C ATOM 189 O VAL A 14 -1.422 -2.877 3.750 1.00 0.00 O ATOM 190 CB VAL A 14 -4.574 -2.294 2.595 1.00 0.00 C ATOM 191 CG1 VAL A 14 -6.000 -1.894 2.952 1.00 0.00 C ATOM 192 CG2 VAL A 14 -3.822 -1.097 2.009 1.00 0.00 C ATOM 0 H VAL A 14 -2.916 -1.170 4.631 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.426 -3.664 4.266 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.620 -3.082 1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.499 -1.496 2.068 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.543 -2.767 3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.980 -1.132 3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.367 -0.711 1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.737 -0.315 2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.825 -1.410 1.698 1.00 0.00 H new ATOM 202 N LYS A 15 -2.527 -4.458 2.615 1.00 0.00 N ATOM 203 CA LYS A 15 -1.351 -5.007 2.035 1.00 0.00 C ATOM 204 C LYS A 15 -1.374 -4.812 0.557 1.00 0.00 C ATOM 205 O LYS A 15 -2.398 -5.049 -0.108 1.00 0.00 O ATOM 206 CB LYS A 15 -1.186 -6.470 2.386 1.00 0.00 C ATOM 207 CG LYS A 15 -2.451 -7.288 2.279 1.00 0.00 C ATOM 208 CD LYS A 15 -2.156 -8.733 2.555 1.00 0.00 C ATOM 209 CE LYS A 15 -3.373 -9.611 2.379 1.00 0.00 C ATOM 210 NZ LYS A 15 -3.105 -11.004 2.820 1.00 0.00 N ATOM 0 H LYS A 15 -3.385 -4.957 2.379 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.491 -4.480 2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.431 -6.905 1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.805 -6.545 3.405 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.193 -6.919 2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.880 -7.180 1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.365 -9.074 1.887 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.780 -8.837 3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.205 -9.201 2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.675 -9.611 1.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.960 -11.581 2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.327 -11.403 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.841 -11.005 3.826 1.00 0.00 H new ATOM 224 N VAL A 16 -0.280 -4.359 0.053 1.00 0.00 N ATOM 225 CA VAL A 16 -0.121 -4.114 -1.339 1.00 0.00 C ATOM 226 C VAL A 16 1.110 -4.817 -1.832 1.00 0.00 C ATOM 227 O VAL A 16 2.129 -4.851 -1.150 1.00 0.00 O ATOM 228 CB VAL A 16 -0.029 -2.594 -1.666 1.00 0.00 C ATOM 229 CG1 VAL A 16 -1.355 -1.915 -1.405 1.00 0.00 C ATOM 230 CG2 VAL A 16 1.062 -1.920 -0.841 1.00 0.00 C ATOM 0 H VAL A 16 0.548 -4.143 0.608 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.005 -4.500 -1.846 1.00 0.00 H new ATOM 0 HB VAL A 16 0.223 -2.497 -2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.272 -0.854 -1.639 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.124 -2.366 -2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.625 -2.036 -0.356 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.104 -0.860 -1.090 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.840 -2.035 0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.024 -2.383 -1.062 1.00 0.00 H new ATOM 240 N LEU A 17 1.023 -5.416 -2.965 1.00 0.00 N ATOM 241 CA LEU A 17 2.171 -6.048 -3.519 1.00 0.00 C ATOM 242 C LEU A 17 2.912 -5.020 -4.358 1.00 0.00 C ATOM 243 O LEU A 17 2.559 -4.730 -5.506 1.00 0.00 O ATOM 244 CB LEU A 17 1.796 -7.382 -4.236 1.00 0.00 C ATOM 245 CG LEU A 17 2.925 -8.264 -4.844 1.00 0.00 C ATOM 246 CD1 LEU A 17 2.387 -9.652 -5.135 1.00 0.00 C ATOM 247 CD2 LEU A 17 3.484 -7.681 -6.136 1.00 0.00 C ATOM 0 H LEU A 17 0.174 -5.483 -3.527 1.00 0.00 H new ATOM 0 HA LEU A 17 2.866 -6.378 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.250 -7.996 -3.520 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.102 -7.138 -5.040 1.00 0.00 H new ATOM 0 HG LEU A 17 3.731 -8.303 -4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.179 -10.268 -5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.032 -10.106 -4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.562 -9.581 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.268 -8.333 -6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.686 -7.600 -6.874 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.898 -6.692 -5.940 1.00 0.00 H new ATOM 259 N GLU A 18 3.863 -4.399 -3.695 1.00 0.00 N ATOM 260 CA GLU A 18 4.691 -3.329 -4.227 1.00 0.00 C ATOM 261 C GLU A 18 5.584 -3.838 -5.348 1.00 0.00 C ATOM 262 O GLU A 18 5.655 -3.260 -6.425 1.00 0.00 O ATOM 263 CB GLU A 18 5.532 -2.768 -3.068 1.00 0.00 C ATOM 264 CG GLU A 18 6.547 -1.703 -3.437 1.00 0.00 C ATOM 265 CD GLU A 18 7.292 -1.182 -2.226 1.00 0.00 C ATOM 266 OE1 GLU A 18 8.358 -1.735 -1.897 1.00 0.00 O ATOM 267 OE2 GLU A 18 6.834 -0.220 -1.589 1.00 0.00 O ATOM 0 H GLU A 18 4.093 -4.633 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 18 4.064 -2.545 -4.652 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.855 -2.353 -2.322 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.060 -3.596 -2.594 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.260 -2.114 -4.151 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.040 -0.876 -3.933 1.00 0.00 H new ATOM 274 N SER A 19 6.261 -4.910 -5.088 1.00 0.00 N ATOM 275 CA SER A 19 7.161 -5.483 -6.036 1.00 0.00 C ATOM 276 C SER A 19 7.174 -6.987 -5.875 1.00 0.00 C ATOM 277 O SER A 19 6.994 -7.491 -4.770 1.00 0.00 O ATOM 278 CB SER A 19 8.557 -4.881 -5.850 1.00 0.00 C ATOM 279 OG SER A 19 8.569 -3.516 -6.213 1.00 0.00 O ATOM 0 H SER A 19 6.204 -5.417 -4.204 1.00 0.00 H new ATOM 0 HA SER A 19 6.832 -5.256 -7.050 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.868 -4.988 -4.811 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.278 -5.429 -6.457 1.00 0.00 H new ATOM 0 HG SER A 19 9.470 -3.151 -6.085 1.00 0.00 H new ATOM 285 N ALA A 20 7.381 -7.700 -6.974 1.00 0.00 N ATOM 286 CA ALA A 20 7.358 -9.169 -6.988 1.00 0.00 C ATOM 287 C ALA A 20 8.466 -9.778 -6.129 1.00 0.00 C ATOM 288 O ALA A 20 8.329 -10.872 -5.631 1.00 0.00 O ATOM 289 CB ALA A 20 7.448 -9.682 -8.416 1.00 0.00 C ATOM 0 H ALA A 20 7.570 -7.282 -7.885 1.00 0.00 H new ATOM 0 HA ALA A 20 6.409 -9.482 -6.552 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.430 -10.772 -8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.602 -9.307 -8.991 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.377 -9.336 -8.869 1.00 0.00 H new ATOM 295 N ALA A 21 9.540 -9.034 -5.935 1.00 0.00 N ATOM 296 CA ALA A 21 10.676 -9.508 -5.149 1.00 0.00 C ATOM 297 C ALA A 21 10.503 -9.170 -3.666 1.00 0.00 C ATOM 298 O ALA A 21 11.416 -9.335 -2.874 1.00 0.00 O ATOM 299 CB ALA A 21 11.966 -8.902 -5.687 1.00 0.00 C ATOM 0 H ALA A 21 9.654 -8.093 -6.312 1.00 0.00 H new ATOM 0 HA ALA A 21 10.727 -10.593 -5.238 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.810 -9.259 -5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 21 12.100 -9.197 -6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 21 11.912 -7.815 -5.622 1.00 0.00 H new ATOM 305 N LEU A 22 9.327 -8.692 -3.315 1.00 0.00 N ATOM 306 CA LEU A 22 9.015 -8.329 -1.941 1.00 0.00 C ATOM 307 C LEU A 22 7.691 -8.951 -1.541 1.00 0.00 C ATOM 308 O LEU A 22 7.554 -9.515 -0.466 1.00 0.00 O ATOM 309 CB LEU A 22 8.948 -6.799 -1.777 1.00 0.00 C ATOM 310 CG LEU A 22 10.250 -6.023 -2.037 1.00 0.00 C ATOM 311 CD1 LEU A 22 10.002 -4.532 -1.934 1.00 0.00 C ATOM 312 CD2 LEU A 22 11.338 -6.438 -1.053 1.00 0.00 C ATOM 0 H LEU A 22 8.559 -8.543 -3.970 1.00 0.00 H new ATOM 0 HA LEU A 22 9.807 -8.705 -1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.182 -6.417 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.617 -6.579 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 22 10.589 -6.260 -3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.932 -3.995 -2.120 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.257 -4.235 -2.672 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.638 -4.292 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.248 -5.875 -1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.006 -6.233 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.539 -7.504 -1.161 1.00 0.00 H new ATOM 324 N GLY A 23 6.722 -8.842 -2.421 1.00 0.00 N ATOM 325 CA GLY A 23 5.439 -9.403 -2.165 1.00 0.00 C ATOM 326 C GLY A 23 4.505 -8.383 -1.584 1.00 0.00 C ATOM 327 O GLY A 23 4.646 -7.173 -1.837 1.00 0.00 O ATOM 0 H GLY A 23 6.810 -8.367 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.020 -9.797 -3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.537 -10.243 -1.477 1.00 0.00 H new ATOM 331 N TRP A 24 3.543 -8.869 -0.861 1.00 0.00 N ATOM 332 CA TRP A 24 2.571 -8.062 -0.173 1.00 0.00 C ATOM 333 C TRP A 24 3.194 -7.372 1.026 1.00 0.00 C ATOM 334 O TRP A 24 3.506 -8.009 2.028 1.00 0.00 O ATOM 335 CB TRP A 24 1.398 -8.941 0.269 1.00 0.00 C ATOM 336 CG TRP A 24 0.683 -9.564 -0.880 1.00 0.00 C ATOM 337 CD1 TRP A 24 0.917 -10.788 -1.442 1.00 0.00 C ATOM 338 CD2 TRP A 24 -0.366 -8.974 -1.627 1.00 0.00 C ATOM 339 NE1 TRP A 24 0.061 -10.989 -2.495 1.00 0.00 N ATOM 340 CE2 TRP A 24 -0.735 -9.884 -2.632 1.00 0.00 C ATOM 341 CE3 TRP A 24 -1.028 -7.760 -1.539 1.00 0.00 C ATOM 342 CZ2 TRP A 24 -1.744 -9.610 -3.547 1.00 0.00 C ATOM 343 CZ3 TRP A 24 -2.024 -7.487 -2.445 1.00 0.00 C ATOM 344 CH2 TRP A 24 -2.374 -8.406 -3.440 1.00 0.00 C ATOM 0 H TRP A 24 3.405 -9.871 -0.727 1.00 0.00 H new ATOM 0 HA TRP A 24 2.208 -7.291 -0.853 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.766 -9.725 0.931 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.696 -8.340 0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.664 -11.492 -1.107 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.024 -11.824 -3.079 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.767 -7.044 -0.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.018 -10.322 -4.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.547 -6.544 -2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.160 -8.156 -4.138 1.00 0.00 H new ATOM 355 N VAL A 25 3.376 -6.089 0.913 1.00 0.00 N ATOM 356 CA VAL A 25 3.950 -5.309 1.962 1.00 0.00 C ATOM 357 C VAL A 25 2.849 -4.577 2.691 1.00 0.00 C ATOM 358 O VAL A 25 1.818 -4.217 2.094 1.00 0.00 O ATOM 359 CB VAL A 25 5.036 -4.295 1.449 1.00 0.00 C ATOM 360 CG1 VAL A 25 6.207 -5.031 0.814 1.00 0.00 C ATOM 361 CG2 VAL A 25 4.451 -3.293 0.456 1.00 0.00 C ATOM 0 H VAL A 25 3.127 -5.553 0.082 1.00 0.00 H new ATOM 0 HA VAL A 25 4.465 -5.991 2.638 1.00 0.00 H new ATOM 0 HB VAL A 25 5.393 -3.741 2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.946 -4.309 0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.664 -5.692 1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.851 -5.621 -0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.233 -2.610 0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.048 -3.827 -0.404 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.654 -2.726 0.938 1.00 0.00 H new ATOM 371 N ARG A 26 3.033 -4.402 3.968 1.00 0.00 N ATOM 372 CA ARG A 26 2.088 -3.691 4.782 1.00 0.00 C ATOM 373 C ARG A 26 2.207 -2.214 4.465 1.00 0.00 C ATOM 374 O ARG A 26 3.321 -1.677 4.332 1.00 0.00 O ATOM 375 CB ARG A 26 2.349 -4.010 6.279 1.00 0.00 C ATOM 376 CG ARG A 26 1.393 -3.388 7.323 1.00 0.00 C ATOM 377 CD ARG A 26 1.690 -1.918 7.595 1.00 0.00 C ATOM 378 NE ARG A 26 0.875 -1.372 8.694 1.00 0.00 N ATOM 379 CZ ARG A 26 1.349 -0.560 9.651 1.00 0.00 C ATOM 380 NH1 ARG A 26 2.605 -0.126 9.590 1.00 0.00 N ATOM 381 NH2 ARG A 26 0.549 -0.157 10.651 1.00 0.00 N ATOM 0 H ARG A 26 3.846 -4.750 4.477 1.00 0.00 H new ATOM 0 HA ARG A 26 1.065 -4.001 4.569 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.321 -5.093 6.401 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.363 -3.689 6.519 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.366 -3.487 6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.467 -3.947 8.256 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.746 -1.803 7.838 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.507 -1.340 6.689 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.112 -1.627 8.730 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.206 -0.411 8.817 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.967 0.491 10.317 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.422 -0.468 10.684 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.912 0.460 11.377 1.00 0.00 H new ATOM 395 N ALA A 27 1.091 -1.585 4.299 1.00 0.00 N ATOM 396 CA ALA A 27 1.044 -0.196 3.994 1.00 0.00 C ATOM 397 C ALA A 27 -0.098 0.449 4.737 1.00 0.00 C ATOM 398 O ALA A 27 -0.957 -0.243 5.290 1.00 0.00 O ATOM 399 CB ALA A 27 0.877 -0.001 2.492 1.00 0.00 C ATOM 0 H ALA A 27 0.175 -2.028 4.373 1.00 0.00 H new ATOM 0 HA ALA A 27 1.977 0.274 4.305 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.842 1.065 2.265 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.719 -0.455 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.050 -0.473 2.165 1.00 0.00 H new ATOM 405 N ARG A 28 -0.099 1.753 4.774 1.00 0.00 N ATOM 406 CA ARG A 28 -1.189 2.476 5.357 1.00 0.00 C ATOM 407 C ARG A 28 -1.756 3.319 4.265 1.00 0.00 C ATOM 408 O ARG A 28 -0.999 3.802 3.406 1.00 0.00 O ATOM 409 CB ARG A 28 -0.807 3.365 6.598 1.00 0.00 C ATOM 410 CG ARG A 28 -0.015 4.659 6.306 1.00 0.00 C ATOM 411 CD ARG A 28 1.466 4.423 6.065 1.00 0.00 C ATOM 412 NE ARG A 28 2.189 4.106 7.304 1.00 0.00 N ATOM 413 CZ ARG A 28 2.967 3.030 7.506 1.00 0.00 C ATOM 414 NH1 ARG A 28 3.050 2.070 6.587 1.00 0.00 N ATOM 415 NH2 ARG A 28 3.680 2.936 8.631 1.00 0.00 N ATOM 0 H ARG A 28 0.650 2.338 4.404 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.904 1.759 5.759 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.726 3.638 7.117 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.221 2.755 7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.444 5.148 5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.134 5.345 7.145 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.591 3.605 5.355 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.904 5.311 5.609 1.00 0.00 H new ATOM 0 HE ARG A 28 2.091 4.761 8.080 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.520 2.148 5.719 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.644 1.257 6.751 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.631 3.678 9.329 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.273 2.122 8.792 1.00 0.00 H new ATOM 429 N VAL A 29 -3.034 3.455 4.240 1.00 0.00 N ATOM 430 CA VAL A 29 -3.674 4.246 3.232 1.00 0.00 C ATOM 431 C VAL A 29 -3.464 5.706 3.550 1.00 0.00 C ATOM 432 O VAL A 29 -3.792 6.156 4.629 1.00 0.00 O ATOM 433 CB VAL A 29 -5.179 3.915 3.132 1.00 0.00 C ATOM 434 CG1 VAL A 29 -5.849 4.740 2.043 1.00 0.00 C ATOM 435 CG2 VAL A 29 -5.373 2.429 2.864 1.00 0.00 C ATOM 0 H VAL A 29 -3.670 3.026 4.912 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.231 4.017 2.263 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.647 4.168 4.083 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.908 4.487 1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.739 5.800 2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.380 4.525 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.438 2.208 2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.886 2.162 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.934 1.852 3.678 1.00 0.00 H new ATOM 445 N ILE A 30 -2.863 6.408 2.637 1.00 0.00 N ATOM 446 CA ILE A 30 -2.615 7.820 2.800 1.00 0.00 C ATOM 447 C ILE A 30 -3.767 8.565 2.275 1.00 0.00 C ATOM 448 O ILE A 30 -4.193 9.560 2.851 1.00 0.00 O ATOM 449 CB ILE A 30 -1.295 8.271 2.103 1.00 0.00 C ATOM 450 CG1 ILE A 30 -0.084 7.547 2.714 1.00 0.00 C ATOM 451 CG2 ILE A 30 -1.103 9.792 2.169 1.00 0.00 C ATOM 452 CD1 ILE A 30 0.119 7.801 4.200 1.00 0.00 C ATOM 0 H ILE A 30 -2.528 6.023 1.754 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.488 8.031 3.862 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.374 7.997 1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.199 6.475 2.554 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.815 7.855 2.180 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.172 10.063 1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.937 10.286 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.063 10.109 3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.994 7.252 4.547 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.269 8.867 4.370 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.761 7.466 4.750 1.00 0.00 H new ATOM 464 N ARG A 31 -4.303 8.097 1.195 1.00 0.00 N ATOM 465 CA ARG A 31 -5.344 8.736 0.637 1.00 0.00 C ATOM 466 C ARG A 31 -6.151 7.796 -0.193 1.00 0.00 C ATOM 467 O ARG A 31 -5.649 6.799 -0.729 1.00 0.00 O ATOM 468 CB ARG A 31 -4.745 9.793 -0.161 1.00 0.00 C ATOM 469 CG ARG A 31 -4.747 9.615 -1.671 1.00 0.00 C ATOM 470 CD ARG A 31 -4.020 10.732 -2.375 1.00 0.00 C ATOM 471 NE ARG A 31 -2.586 10.813 -1.932 1.00 0.00 N ATOM 472 CZ ARG A 31 -1.852 11.944 -1.748 1.00 0.00 C ATOM 473 NH1 ARG A 31 -2.382 13.148 -2.009 1.00 0.00 N ATOM 474 NH2 ARG A 31 -0.593 11.866 -1.302 1.00 0.00 N ATOM 0 H ARG A 31 -3.997 7.255 0.708 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.035 9.142 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.263 10.724 0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.711 9.915 0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.280 8.663 -1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.776 9.570 -2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.062 10.574 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.520 11.679 -2.172 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.114 9.927 -1.750 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.341 13.220 -2.348 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.826 13.991 -1.869 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.180 10.956 -1.098 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.047 12.716 -1.166 1.00 0.00 H new ATOM 575 N VAL A 38 -5.531 5.055 -5.416 1.00 0.00 N ATOM 576 CA VAL A 38 -5.410 4.929 -3.980 1.00 0.00 C ATOM 577 C VAL A 38 -3.961 4.960 -3.638 1.00 0.00 C ATOM 578 O VAL A 38 -3.162 4.204 -4.193 1.00 0.00 O ATOM 579 CB VAL A 38 -6.089 3.663 -3.360 1.00 0.00 C ATOM 580 CG1 VAL A 38 -7.589 3.851 -3.224 1.00 0.00 C ATOM 581 CG2 VAL A 38 -5.787 2.402 -4.170 1.00 0.00 C ATOM 0 HA VAL A 38 -5.954 5.766 -3.542 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.664 3.534 -2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.030 2.954 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.792 4.704 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.024 4.030 -4.207 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.277 1.546 -3.706 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.158 2.525 -5.187 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.710 2.235 -4.195 1.00 0.00 H new ATOM 591 N VAL A 39 -3.612 5.842 -2.773 1.00 0.00 N ATOM 592 CA VAL A 39 -2.240 6.041 -2.470 1.00 0.00 C ATOM 593 C VAL A 39 -1.964 5.544 -1.080 1.00 0.00 C ATOM 594 O VAL A 39 -2.612 5.967 -0.107 1.00 0.00 O ATOM 595 CB VAL A 39 -1.830 7.524 -2.643 1.00 0.00 C ATOM 596 CG1 VAL A 39 -0.358 7.695 -2.423 1.00 0.00 C ATOM 597 CG2 VAL A 39 -2.204 8.032 -4.028 1.00 0.00 C ATOM 0 H VAL A 39 -4.260 6.440 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.633 5.471 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.370 8.108 -1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.091 8.744 -2.549 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.101 7.374 -1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.190 7.091 -3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.906 9.076 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.693 7.437 -4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.282 7.948 -4.168 1.00 0.00 H new ATOM 607 N VAL A 40 -1.043 4.639 -0.992 1.00 0.00 N ATOM 608 CA VAL A 40 -0.699 3.983 0.228 1.00 0.00 C ATOM 609 C VAL A 40 0.780 4.122 0.433 1.00 0.00 C ATOM 610 O VAL A 40 1.530 4.283 -0.525 1.00 0.00 O ATOM 611 CB VAL A 40 -1.075 2.462 0.196 1.00 0.00 C ATOM 612 CG1 VAL A 40 -2.576 2.263 0.017 1.00 0.00 C ATOM 613 CG2 VAL A 40 -0.316 1.728 -0.905 1.00 0.00 C ATOM 0 H VAL A 40 -0.493 4.327 -1.792 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.257 4.445 1.043 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.785 2.040 1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.802 1.197 -0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.107 2.733 0.845 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.894 2.717 -0.922 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.598 0.675 -0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.563 2.167 -1.872 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.756 1.817 -0.729 1.00 0.00 H new ATOM 623 N GLN A 41 1.190 4.078 1.646 1.00 0.00 N ATOM 624 CA GLN A 41 2.577 4.195 1.964 1.00 0.00 C ATOM 625 C GLN A 41 3.009 2.988 2.756 1.00 0.00 C ATOM 626 O GLN A 41 2.395 2.655 3.785 1.00 0.00 O ATOM 627 CB GLN A 41 2.812 5.470 2.756 1.00 0.00 C ATOM 628 CG GLN A 41 4.254 5.778 3.103 1.00 0.00 C ATOM 629 CD GLN A 41 4.352 6.954 4.042 1.00 0.00 C ATOM 630 OE1 GLN A 41 4.347 6.785 5.257 1.00 0.00 O ATOM 631 NE2 GLN A 41 4.394 8.140 3.502 1.00 0.00 N ATOM 0 H GLN A 41 0.578 3.960 2.453 1.00 0.00 H new ATOM 0 HA GLN A 41 3.166 4.244 1.048 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.409 6.308 2.187 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.241 5.410 3.682 1.00 0.00 H new ATOM 0 HG2 GLN A 41 4.715 4.903 3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.812 5.990 2.191 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.397 8.238 2.487 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.424 8.969 4.095 1.00 0.00 H new ATOM 640 N SER A 42 4.009 2.303 2.272 1.00 0.00 N ATOM 641 CA SER A 42 4.555 1.184 2.983 1.00 0.00 C ATOM 642 C SER A 42 5.447 1.724 4.097 1.00 0.00 C ATOM 643 O SER A 42 5.777 2.914 4.112 1.00 0.00 O ATOM 644 CB SER A 42 5.339 0.244 2.036 1.00 0.00 C ATOM 645 OG SER A 42 5.772 -0.926 2.718 1.00 0.00 O ATOM 0 H SER A 42 4.464 2.504 1.381 1.00 0.00 H new ATOM 0 HA SER A 42 3.750 0.587 3.411 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.708 -0.036 1.192 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.202 0.771 1.628 1.00 0.00 H new ATOM 0 HG SER A 42 5.046 -1.263 3.283 1.00 0.00 H new ATOM 651 N ASP A 43 5.882 0.859 4.982 1.00 0.00 N ATOM 652 CA ASP A 43 6.701 1.261 6.149 1.00 0.00 C ATOM 653 C ASP A 43 8.128 1.561 5.747 1.00 0.00 C ATOM 654 O ASP A 43 8.968 1.900 6.556 1.00 0.00 O ATOM 655 CB ASP A 43 6.632 0.230 7.288 1.00 0.00 C ATOM 656 CG ASP A 43 5.294 0.256 7.989 1.00 0.00 C ATOM 657 OD1 ASP A 43 5.178 0.827 9.088 1.00 0.00 O ATOM 658 OD2 ASP A 43 4.287 -0.217 7.414 1.00 0.00 O ATOM 0 H ASP A 43 5.691 -0.142 4.933 1.00 0.00 H new ATOM 0 HA ASP A 43 6.272 2.184 6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.813 -0.767 6.887 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.424 0.432 8.009 1.00 0.00 H new ATOM 663 N GLN A 44 8.368 1.452 4.464 1.00 0.00 N ATOM 664 CA GLN A 44 9.630 1.796 3.860 1.00 0.00 C ATOM 665 C GLN A 44 9.589 3.281 3.457 1.00 0.00 C ATOM 666 O GLN A 44 10.524 3.799 2.863 1.00 0.00 O ATOM 667 CB GLN A 44 9.826 0.959 2.603 1.00 0.00 C ATOM 668 CG GLN A 44 9.710 -0.543 2.803 1.00 0.00 C ATOM 669 CD GLN A 44 9.810 -1.277 1.490 1.00 0.00 C ATOM 670 OE1 GLN A 44 10.892 -1.660 1.061 1.00 0.00 O ATOM 671 NE2 GLN A 44 8.687 -1.454 0.837 1.00 0.00 N ATOM 0 H GLN A 44 7.675 1.114 3.796 1.00 0.00 H new ATOM 0 HA GLN A 44 10.443 1.611 4.562 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.090 1.269 1.861 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.810 1.180 2.188 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.497 -0.885 3.475 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.759 -0.776 3.282 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.809 -1.118 1.233 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.692 -1.927 -0.067 1.00 0.00 H new ATOM 680 N GLY A 45 8.451 3.928 3.739 1.00 0.00 N ATOM 681 CA GLY A 45 8.246 5.332 3.402 1.00 0.00 C ATOM 682 C GLY A 45 7.871 5.508 1.950 1.00 0.00 C ATOM 683 O GLY A 45 7.859 6.613 1.423 1.00 0.00 O ATOM 0 H GLY A 45 7.655 3.492 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 45 7.461 5.747 4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.156 5.894 3.614 1.00 0.00 H new ATOM 687 N ARG A 46 7.560 4.411 1.309 1.00 0.00 N ATOM 688 CA ARG A 46 7.213 4.394 -0.058 1.00 0.00 C ATOM 689 C ARG A 46 5.727 4.629 -0.224 1.00 0.00 C ATOM 690 O ARG A 46 4.923 3.742 0.059 1.00 0.00 O ATOM 691 CB ARG A 46 7.615 3.053 -0.634 1.00 0.00 C ATOM 692 CG ARG A 46 9.116 2.829 -0.674 1.00 0.00 C ATOM 693 CD ARG A 46 9.468 1.433 -1.152 1.00 0.00 C ATOM 694 NE ARG A 46 10.928 1.245 -1.254 1.00 0.00 N ATOM 695 CZ ARG A 46 11.538 0.108 -1.650 1.00 0.00 C ATOM 696 NH1 ARG A 46 10.830 -0.960 -1.975 1.00 0.00 N ATOM 697 NH2 ARG A 46 12.876 0.053 -1.702 1.00 0.00 N ATOM 0 H ARG A 46 7.546 3.491 1.749 1.00 0.00 H new ATOM 0 HA ARG A 46 7.734 5.191 -0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.154 2.261 -0.043 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.217 2.968 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.575 3.565 -1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.533 2.988 0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.053 0.697 -0.463 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.009 1.254 -2.124 1.00 0.00 H new ATOM 0 HE ARG A 46 11.522 2.036 -1.006 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.812 -0.930 -1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.302 -1.814 -2.273 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.430 0.869 -1.443 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.340 -0.805 -2.001 1.00 0.00 H new ATOM 711 N GLU A 47 5.376 5.838 -0.589 1.00 0.00 N ATOM 712 CA GLU A 47 4.005 6.200 -0.847 1.00 0.00 C ATOM 713 C GLU A 47 3.785 6.123 -2.345 1.00 0.00 C ATOM 714 O GLU A 47 4.484 6.785 -3.117 1.00 0.00 O ATOM 715 CB GLU A 47 3.715 7.616 -0.346 1.00 0.00 C ATOM 716 CG GLU A 47 2.239 7.943 -0.342 1.00 0.00 C ATOM 717 CD GLU A 47 1.918 9.361 0.062 1.00 0.00 C ATOM 718 OE1 GLU A 47 2.417 9.808 1.102 1.00 0.00 O ATOM 719 OE2 GLU A 47 1.098 10.018 -0.651 1.00 0.00 O ATOM 0 H GLU A 47 6.039 6.603 -0.716 1.00 0.00 H new ATOM 0 HA GLU A 47 3.333 5.521 -0.322 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.110 7.728 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.240 8.334 -0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.836 7.761 -1.338 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.729 7.260 0.337 1.00 0.00 H new ATOM 726 N PHE A 48 2.862 5.303 -2.754 1.00 0.00 N ATOM 727 CA PHE A 48 2.593 5.104 -4.151 1.00 0.00 C ATOM 728 C PHE A 48 1.129 4.804 -4.371 1.00 0.00 C ATOM 729 O PHE A 48 0.396 4.505 -3.425 1.00 0.00 O ATOM 730 CB PHE A 48 3.481 3.977 -4.737 1.00 0.00 C ATOM 731 CG PHE A 48 3.348 2.633 -4.052 1.00 0.00 C ATOM 732 CD1 PHE A 48 2.491 1.661 -4.550 1.00 0.00 C ATOM 733 CD2 PHE A 48 4.087 2.346 -2.915 1.00 0.00 C ATOM 734 CE1 PHE A 48 2.378 0.435 -3.926 1.00 0.00 C ATOM 735 CE2 PHE A 48 3.976 1.126 -2.289 1.00 0.00 C ATOM 736 CZ PHE A 48 3.123 0.170 -2.794 1.00 0.00 C ATOM 0 H PHE A 48 2.273 4.752 -2.129 1.00 0.00 H new ATOM 0 HA PHE A 48 2.838 6.027 -4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.237 3.855 -5.792 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.523 4.292 -4.685 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.907 1.866 -5.435 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.759 3.091 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.709 -0.315 -4.322 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.557 0.918 -1.403 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.037 -0.788 -2.304 1.00 0.00 H new ATOM 746 N THR A 49 0.712 4.883 -5.602 1.00 0.00 N ATOM 747 CA THR A 49 -0.642 4.617 -5.967 1.00 0.00 C ATOM 748 C THR A 49 -0.698 3.193 -6.511 1.00 0.00 C ATOM 749 O THR A 49 0.162 2.792 -7.305 1.00 0.00 O ATOM 750 CB THR A 49 -1.161 5.685 -7.002 1.00 0.00 C ATOM 751 OG1 THR A 49 -2.540 5.537 -7.295 1.00 0.00 O ATOM 752 CG2 THR A 49 -0.347 5.711 -8.294 1.00 0.00 C ATOM 0 H THR A 49 1.313 5.137 -6.386 1.00 0.00 H new ATOM 0 HA THR A 49 -1.304 4.696 -5.105 1.00 0.00 H new ATOM 0 HB THR A 49 -1.023 6.645 -6.506 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.813 6.223 -7.939 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.754 6.467 -8.965 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.691 5.951 -8.065 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.396 4.734 -8.775 1.00 0.00 H new ATOM 760 N ALA A 50 -1.643 2.428 -6.055 1.00 0.00 N ATOM 761 CA ALA A 50 -1.733 1.047 -6.441 1.00 0.00 C ATOM 762 C ALA A 50 -3.071 0.748 -7.074 1.00 0.00 C ATOM 763 O ALA A 50 -4.056 1.459 -6.845 1.00 0.00 O ATOM 764 CB ALA A 50 -1.505 0.150 -5.231 1.00 0.00 C ATOM 0 H ALA A 50 -2.370 2.737 -5.410 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.958 0.847 -7.181 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.575 -0.895 -5.534 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -0.515 0.342 -4.817 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.261 0.360 -4.475 1.00 0.00 H new ATOM 770 N ARG A 51 -3.103 -0.293 -7.874 1.00 0.00 N ATOM 771 CA ARG A 51 -4.324 -0.736 -8.514 1.00 0.00 C ATOM 772 C ARG A 51 -5.076 -1.629 -7.565 1.00 0.00 C ATOM 773 O ARG A 51 -4.474 -2.239 -6.702 1.00 0.00 O ATOM 774 CB ARG A 51 -4.004 -1.515 -9.795 1.00 0.00 C ATOM 775 CG ARG A 51 -3.465 -0.671 -10.938 1.00 0.00 C ATOM 776 CD ARG A 51 -2.963 -1.544 -12.092 1.00 0.00 C ATOM 777 NE ARG A 51 -3.970 -2.536 -12.556 1.00 0.00 N ATOM 778 CZ ARG A 51 -3.922 -3.208 -13.727 1.00 0.00 C ATOM 779 NH1 ARG A 51 -2.992 -2.904 -14.644 1.00 0.00 N ATOM 780 NH2 ARG A 51 -4.811 -4.175 -13.975 1.00 0.00 N ATOM 0 H ARG A 51 -2.284 -0.858 -8.101 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.928 0.134 -8.773 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -3.275 -2.290 -9.559 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.909 -2.021 -10.131 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.247 -0.003 -11.299 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.652 -0.042 -10.575 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.681 -0.904 -12.928 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.062 -2.070 -11.776 1.00 0.00 H new ATOM 0 HE ARG A 51 -4.761 -2.724 -11.940 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.317 -2.162 -14.459 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.960 -3.414 -15.527 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.523 -4.404 -13.281 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.778 -4.684 -14.858 1.00 0.00 H new ATOM 794 N GLY A 52 -6.382 -1.768 -7.759 1.00 0.00 N ATOM 795 CA GLY A 52 -7.189 -2.652 -6.896 1.00 0.00 C ATOM 796 C GLY A 52 -6.918 -4.133 -7.145 1.00 0.00 C ATOM 797 O GLY A 52 -7.602 -5.001 -6.643 1.00 0.00 O ATOM 0 H GLY A 52 -6.908 -1.292 -8.492 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.981 -2.420 -5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.247 -2.448 -7.063 1.00 0.00 H new ATOM 801 N ASN A 53 -5.919 -4.392 -7.944 1.00 0.00 N ATOM 802 CA ASN A 53 -5.468 -5.730 -8.248 1.00 0.00 C ATOM 803 C ASN A 53 -4.192 -5.979 -7.462 1.00 0.00 C ATOM 804 O ASN A 53 -3.685 -7.081 -7.403 1.00 0.00 O ATOM 805 CB ASN A 53 -5.168 -5.852 -9.752 1.00 0.00 C ATOM 806 CG ASN A 53 -6.364 -5.547 -10.649 1.00 0.00 C ATOM 807 OD1 ASN A 53 -6.201 -5.014 -11.756 1.00 0.00 O ATOM 808 ND2 ASN A 53 -7.557 -5.863 -10.196 1.00 0.00 N ATOM 0 H ASN A 53 -5.381 -3.664 -8.415 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.236 -6.456 -7.983 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.354 -5.173 -10.006 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.818 -6.863 -9.962 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.384 -5.670 -10.761 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.655 -6.301 -9.280 1.00 0.00 H new ATOM 815 N GLN A 54 -3.697 -4.911 -6.857 1.00 0.00 N ATOM 816 CA GLN A 54 -2.461 -4.910 -6.109 1.00 0.00 C ATOM 817 C GLN A 54 -2.728 -4.709 -4.639 1.00 0.00 C ATOM 818 O GLN A 54 -1.795 -4.685 -3.842 1.00 0.00 O ATOM 819 CB GLN A 54 -1.584 -3.755 -6.580 1.00 0.00 C ATOM 820 CG GLN A 54 -0.976 -3.906 -7.946 1.00 0.00 C ATOM 821 CD GLN A 54 -0.175 -2.683 -8.305 1.00 0.00 C ATOM 822 OE1 GLN A 54 -0.704 -1.742 -8.902 1.00 0.00 O ATOM 823 NE2 GLN A 54 1.074 -2.657 -7.900 1.00 0.00 N ATOM 0 H GLN A 54 -4.159 -4.002 -6.876 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.968 -5.869 -6.269 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.181 -2.843 -6.568 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.779 -3.618 -5.858 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.335 -4.787 -7.970 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.762 -4.063 -8.685 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.468 -3.460 -7.410 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.650 -1.834 -8.076 1.00 0.00 H new ATOM 832 N VAL A 55 -3.987 -4.560 -4.275 1.00 0.00 N ATOM 833 CA VAL A 55 -4.329 -4.254 -2.898 1.00 0.00 C ATOM 834 C VAL A 55 -5.321 -5.212 -2.434 1.00 0.00 C ATOM 835 O VAL A 55 -6.245 -5.572 -3.163 1.00 0.00 O ATOM 836 CB VAL A 55 -4.959 -2.846 -2.688 1.00 0.00 C ATOM 837 CG1 VAL A 55 -4.983 -2.436 -1.216 1.00 0.00 C ATOM 838 CG2 VAL A 55 -4.357 -1.768 -3.572 1.00 0.00 C ATOM 0 H VAL A 55 -4.784 -4.645 -4.906 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.387 -4.293 -2.350 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.995 -2.943 -3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.431 -1.447 -1.121 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.570 -3.157 -0.647 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.964 -2.411 -0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.847 -0.816 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.291 -1.680 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.501 -2.034 -4.619 1.00 0.00 H new ATOM 848 N ARG A 56 -5.120 -5.633 -1.244 1.00 0.00 N ATOM 849 CA ARG A 56 -5.985 -6.463 -0.567 1.00 0.00 C ATOM 850 C ARG A 56 -6.035 -5.975 0.833 1.00 0.00 C ATOM 851 O ARG A 56 -5.074 -5.345 1.316 1.00 0.00 O ATOM 852 CB ARG A 56 -5.463 -7.864 -0.612 1.00 0.00 C ATOM 853 CG ARG A 56 -5.411 -8.424 -2.008 1.00 0.00 C ATOM 854 CD ARG A 56 -6.788 -8.652 -2.641 1.00 0.00 C ATOM 855 NE ARG A 56 -7.703 -9.482 -1.829 1.00 0.00 N ATOM 856 CZ ARG A 56 -8.514 -10.436 -2.310 1.00 0.00 C ATOM 857 NH1 ARG A 56 -8.462 -10.780 -3.609 1.00 0.00 N ATOM 858 NH2 ARG A 56 -9.378 -11.036 -1.506 1.00 0.00 N ATOM 0 H ARG A 56 -4.294 -5.382 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.980 -6.458 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.463 -7.888 -0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.094 -8.502 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.840 -7.744 -2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.870 -9.370 -1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.257 -7.684 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.654 -9.126 -3.613 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.719 -9.316 -0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -7.804 -10.315 -4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.081 -11.506 -3.969 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -9.427 -10.773 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.995 -11.762 -1.871 1.00 0.00 H new ATOM 872 N LEU A 57 -7.114 -6.213 1.460 1.00 0.00 N ATOM 873 CA LEU A 57 -7.308 -5.848 2.849 1.00 0.00 C ATOM 874 C LEU A 57 -6.468 -6.764 3.750 1.00 0.00 C ATOM 875 O LEU A 57 -5.580 -7.498 3.275 1.00 0.00 O ATOM 876 CB LEU A 57 -8.795 -5.986 3.215 1.00 0.00 C ATOM 877 CG LEU A 57 -9.785 -5.173 2.375 1.00 0.00 C ATOM 878 CD1 LEU A 57 -11.212 -5.453 2.813 1.00 0.00 C ATOM 879 CD2 LEU A 57 -9.485 -3.689 2.475 1.00 0.00 C ATOM 0 H LEU A 57 -7.919 -6.675 1.037 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.993 -4.815 2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.068 -7.039 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -8.917 -5.698 4.259 1.00 0.00 H new ATOM 0 HG LEU A 57 -9.675 -5.476 1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.901 -4.867 2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -11.430 -6.514 2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.331 -5.180 3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -10.201 -3.132 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -9.563 -3.371 3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.476 -3.497 2.112 1.00 0.00 H new ATOM 891 N ILE A 58 -6.694 -6.695 5.034 1.00 0.00 N ATOM 892 CA ILE A 58 -6.047 -7.607 5.950 1.00 0.00 C ATOM 893 C ILE A 58 -6.663 -9.008 5.856 1.00 0.00 C ATOM 894 O ILE A 58 -7.538 -9.397 6.624 1.00 0.00 O ATOM 895 CB ILE A 58 -5.982 -7.095 7.408 1.00 0.00 C ATOM 896 CG1 ILE A 58 -7.368 -6.624 7.911 1.00 0.00 C ATOM 897 CG2 ILE A 58 -4.938 -5.985 7.528 1.00 0.00 C ATOM 898 CD1 ILE A 58 -7.389 -6.170 9.359 1.00 0.00 C ATOM 0 H ILE A 58 -7.319 -6.019 5.473 1.00 0.00 H new ATOM 0 HA ILE A 58 -5.007 -7.669 5.631 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.680 -7.925 8.047 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -7.710 -5.803 7.281 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -8.082 -7.439 7.788 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.900 -5.631 8.558 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.960 -6.372 7.241 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.208 -5.159 6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -8.398 -5.857 9.628 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -7.081 -6.994 10.003 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -6.703 -5.333 9.488 1.00 0.00 H new