USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 386 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 147:sc= 1.17 USER MOD Single : A 26 GLN : amide:sc= -0.171 K(o=-0.17,f=-2) USER MOD Single : A 28 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.0181) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.576 K(o=-0.58,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.558 -7.112 -9.450 1.00 0.00 N ATOM 81 CA TYR A 7 1.239 -6.800 -8.928 1.00 0.00 C ATOM 82 C TYR A 7 1.262 -5.495 -8.127 1.00 0.00 C ATOM 83 O TYR A 7 1.888 -5.422 -7.070 1.00 0.00 O ATOM 84 CB TYR A 7 0.871 -7.952 -7.992 1.00 0.00 C ATOM 85 CG TYR A 7 1.275 -9.332 -8.515 1.00 0.00 C ATOM 86 CD1 TYR A 7 0.653 -9.856 -9.630 1.00 0.00 C ATOM 87 CD2 TYR A 7 2.261 -10.052 -7.873 1.00 0.00 C ATOM 88 CE1 TYR A 7 1.033 -11.155 -10.123 1.00 0.00 C ATOM 89 CE2 TYR A 7 2.641 -11.351 -8.365 1.00 0.00 C ATOM 90 CZ TYR A 7 2.008 -11.838 -9.466 1.00 0.00 C ATOM 91 OH TYR A 7 2.367 -13.064 -9.931 1.00 0.00 O ATOM 0 HA TYR A 7 0.523 -6.678 -9.741 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.347 -7.787 -7.025 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.206 -7.940 -7.823 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.119 -9.292 -10.133 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.748 -9.641 -7.001 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.554 -11.577 -10.994 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.411 -11.925 -7.871 1.00 0.00 H new ATOM 0 HH TYR A 7 3.076 -13.434 -9.364 1.00 0.00 H new ATOM 101 N PRO A 8 0.555 -4.471 -8.675 1.00 0.00 N ATOM 102 CA PRO A 8 0.488 -3.174 -8.024 1.00 0.00 C ATOM 103 C PRO A 8 -0.445 -3.217 -6.813 1.00 0.00 C ATOM 104 O PRO A 8 -1.462 -3.907 -6.833 1.00 0.00 O ATOM 105 CB PRO A 8 0.017 -2.215 -9.105 1.00 0.00 C ATOM 106 CG PRO A 8 -0.606 -3.081 -10.187 1.00 0.00 C ATOM 107 CD PRO A 8 -0.197 -4.521 -9.926 1.00 0.00 C ATOM 0 HA PRO A 8 1.449 -2.855 -7.620 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.708 -1.504 -8.708 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.850 -1.634 -9.501 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.692 -2.985 -10.175 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.269 -2.761 -11.173 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.068 -5.171 -9.839 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.413 -4.913 -10.740 1.00 0.00 H new ATOM 115 N ALA A 9 -0.065 -2.469 -5.787 1.00 0.00 N ATOM 116 CA ALA A 9 -0.856 -2.412 -4.569 1.00 0.00 C ATOM 117 C ALA A 9 -1.316 -0.972 -4.332 1.00 0.00 C ATOM 118 O ALA A 9 -0.496 -0.058 -4.266 1.00 0.00 O ATOM 119 CB ALA A 9 -0.034 -2.961 -3.401 1.00 0.00 C ATOM 0 H ALA A 9 0.780 -1.898 -5.774 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.748 -3.032 -4.661 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.627 -2.918 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.244 -3.995 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.868 -2.361 -3.277 1.00 0.00 H new ATOM 125 N GLU A 10 -2.625 -0.816 -4.209 1.00 0.00 N ATOM 126 CA GLU A 10 -3.205 0.497 -3.981 1.00 0.00 C ATOM 127 C GLU A 10 -3.602 0.654 -2.512 1.00 0.00 C ATOM 128 O GLU A 10 -4.338 -0.171 -1.973 1.00 0.00 O ATOM 129 CB GLU A 10 -4.404 0.735 -4.901 1.00 0.00 C ATOM 130 CG GLU A 10 -4.917 2.171 -4.772 1.00 0.00 C ATOM 131 CD GLU A 10 -6.375 2.193 -4.311 1.00 0.00 C ATOM 132 OE1 GLU A 10 -6.690 1.684 -3.225 1.00 0.00 O ATOM 133 OE2 GLU A 10 -7.196 2.765 -5.125 1.00 0.00 O ATOM 0 H GLU A 10 -3.302 -1.577 -4.263 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.453 1.250 -4.217 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.119 0.538 -5.934 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.202 0.036 -4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.299 2.719 -4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.828 2.680 -5.731 1.00 0.00 H new ATOM 141 N VAL A 11 -3.096 1.717 -1.906 1.00 0.00 N ATOM 142 CA VAL A 11 -3.389 1.992 -0.509 1.00 0.00 C ATOM 143 C VAL A 11 -4.905 2.057 -0.313 1.00 0.00 C ATOM 144 O VAL A 11 -5.578 2.882 -0.927 1.00 0.00 O ATOM 145 CB VAL A 11 -2.673 3.271 -0.067 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.099 3.677 1.346 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.155 3.109 -0.157 1.00 0.00 C ATOM 0 H VAL A 11 -2.485 2.399 -2.356 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.014 1.189 0.126 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.965 4.071 -0.748 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.576 4.588 1.636 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.174 3.854 1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.850 2.878 2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.671 4.032 0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.838 2.290 0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.873 2.889 -1.187 1.00 0.00 H new ATOM 157 N ILE A 12 -5.396 1.175 0.545 1.00 0.00 N ATOM 158 CA ILE A 12 -6.820 1.122 0.830 1.00 0.00 C ATOM 159 C ILE A 12 -7.130 2.018 2.031 1.00 0.00 C ATOM 160 O ILE A 12 -8.185 2.649 2.082 1.00 0.00 O ATOM 161 CB ILE A 12 -7.276 -0.328 1.011 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.507 -1.006 2.146 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.165 -1.105 -0.302 1.00 0.00 C ATOM 164 CD1 ILE A 12 -7.355 -2.092 2.811 1.00 0.00 C ATOM 0 H ILE A 12 -4.834 0.492 1.052 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.392 1.510 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.329 -0.323 1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.588 -1.445 1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.215 -0.262 2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.495 -2.132 -0.146 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.792 -0.633 -1.058 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.128 -1.104 -0.639 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.785 -2.558 3.614 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.261 -1.646 3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.624 -2.847 2.072 1.00 0.00 H new ATOM 176 N GLU A 13 -6.191 2.047 2.965 1.00 0.00 N ATOM 177 CA GLU A 13 -6.351 2.856 4.162 1.00 0.00 C ATOM 178 C GLU A 13 -5.001 3.052 4.854 1.00 0.00 C ATOM 179 O GLU A 13 -4.174 2.142 4.879 1.00 0.00 O ATOM 180 CB GLU A 13 -7.371 2.229 5.115 1.00 0.00 C ATOM 181 CG GLU A 13 -7.508 3.059 6.393 1.00 0.00 C ATOM 182 CD GLU A 13 -8.687 2.573 7.238 1.00 0.00 C ATOM 183 OE1 GLU A 13 -9.850 2.771 6.852 1.00 0.00 O ATOM 184 OE2 GLU A 13 -8.364 1.969 8.331 1.00 0.00 O ATOM 0 H GLU A 13 -5.317 1.524 2.917 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.732 3.834 3.868 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.339 2.154 4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -7.063 1.214 5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.588 2.993 6.974 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.648 4.109 6.136 1.00 0.00 H new ATOM 192 N ILE A 14 -4.819 4.246 5.399 1.00 0.00 N ATOM 193 CA ILE A 14 -3.584 4.573 6.090 1.00 0.00 C ATOM 194 C ILE A 14 -3.707 4.179 7.563 1.00 0.00 C ATOM 195 O ILE A 14 -4.671 4.555 8.231 1.00 0.00 O ATOM 196 CB ILE A 14 -3.223 6.044 5.875 1.00 0.00 C ATOM 197 CG1 ILE A 14 -3.177 6.386 4.384 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.915 6.398 6.585 1.00 0.00 C ATOM 199 CD1 ILE A 14 -3.446 7.875 4.153 1.00 0.00 C ATOM 0 H ILE A 14 -5.507 4.999 5.376 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.754 4.001 5.676 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.007 6.656 6.321 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.201 6.122 3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.917 5.792 3.848 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.682 7.449 6.416 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.021 6.218 7.655 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.108 5.780 6.191 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.407 8.090 3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.433 8.131 4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.690 8.466 4.670 1.00 0.00 H new ATOM 211 N ILE A 15 -2.721 3.427 8.026 1.00 0.00 N ATOM 212 CA ILE A 15 -2.707 2.978 9.408 1.00 0.00 C ATOM 213 C ILE A 15 -2.192 4.107 10.302 1.00 0.00 C ATOM 214 O ILE A 15 -2.974 4.780 10.971 1.00 0.00 O ATOM 215 CB ILE A 15 -1.914 1.677 9.541 1.00 0.00 C ATOM 216 CG1 ILE A 15 -2.623 0.525 8.825 1.00 0.00 C ATOM 217 CG2 ILE A 15 -1.634 1.353 11.010 1.00 0.00 C ATOM 218 CD1 ILE A 15 -1.612 -0.456 8.228 1.00 0.00 C ATOM 0 H ILE A 15 -1.925 3.117 7.469 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.718 2.743 9.742 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.950 1.814 9.052 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.272 0.001 9.526 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.261 0.921 8.035 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.069 0.423 11.076 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.056 2.162 11.457 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.578 1.243 11.545 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.143 -1.264 7.725 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.980 0.065 7.509 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.992 -0.869 9.024 1.00 0.00 H new ATOM 230 N GLY A 16 -0.878 4.280 10.285 1.00 0.00 N ATOM 231 CA GLY A 16 -0.249 5.316 11.085 1.00 0.00 C ATOM 232 C GLY A 16 1.219 5.496 10.692 1.00 0.00 C ATOM 233 O GLY A 16 1.897 4.529 10.346 1.00 0.00 O ATOM 0 H GLY A 16 -0.232 3.719 9.729 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.783 6.257 10.953 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.317 5.057 12.141 1.00 0.00 H new ATOM 237 N ARG A 17 1.667 6.742 10.758 1.00 0.00 N ATOM 238 CA ARG A 17 3.042 7.062 10.413 1.00 0.00 C ATOM 239 C ARG A 17 3.930 6.996 11.657 1.00 0.00 C ATOM 240 O ARG A 17 3.478 7.285 12.763 1.00 0.00 O ATOM 241 CB ARG A 17 3.144 8.458 9.795 1.00 0.00 C ATOM 242 CG ARG A 17 2.592 9.520 10.748 1.00 0.00 C ATOM 243 CD ARG A 17 3.406 10.813 10.659 1.00 0.00 C ATOM 244 NE ARG A 17 2.877 11.811 11.614 1.00 0.00 N ATOM 245 CZ ARG A 17 3.176 11.832 12.930 1.00 0.00 C ATOM 246 NH1 ARG A 17 4.006 10.909 13.460 1.00 0.00 N ATOM 247 NH2 ARG A 17 2.646 12.771 13.692 1.00 0.00 N ATOM 0 H ARG A 17 1.102 7.541 11.045 1.00 0.00 H new ATOM 0 HA ARG A 17 3.380 6.328 9.682 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.185 8.681 9.560 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.592 8.485 8.855 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.549 9.725 10.505 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.613 9.143 11.770 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.454 10.608 10.878 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.364 11.210 9.645 1.00 0.00 H new ATOM 0 HE ARG A 17 2.247 12.528 11.256 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.413 10.188 12.865 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.226 10.933 14.456 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.021 13.466 13.284 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.862 12.801 14.689 1.00 0.00 H new ATOM 329 N VAL A 24 9.273 6.533 8.978 1.00 0.00 N ATOM 330 CA VAL A 24 8.586 5.476 8.255 1.00 0.00 C ATOM 331 C VAL A 24 7.084 5.765 8.243 1.00 0.00 C ATOM 332 O VAL A 24 6.588 6.529 9.070 1.00 0.00 O ATOM 333 CB VAL A 24 8.928 4.117 8.869 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.232 2.984 8.112 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.442 3.899 8.911 1.00 0.00 C ATOM 0 HA VAL A 24 8.919 5.443 7.218 1.00 0.00 H new ATOM 0 HB VAL A 24 8.561 4.111 9.895 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.491 2.029 8.568 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.152 3.126 8.157 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.556 2.989 7.071 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.657 2.926 9.352 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.843 3.935 7.898 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.906 4.681 9.513 1.00 0.00 H new ATOM 345 N THR A 25 6.401 5.139 7.296 1.00 0.00 N ATOM 346 CA THR A 25 4.966 5.321 7.165 1.00 0.00 C ATOM 347 C THR A 25 4.300 4.013 6.731 1.00 0.00 C ATOM 348 O THR A 25 4.407 3.613 5.572 1.00 0.00 O ATOM 349 CB THR A 25 4.721 6.477 6.194 1.00 0.00 C ATOM 350 OG1 THR A 25 4.803 7.641 7.013 1.00 0.00 O ATOM 351 CG2 THR A 25 3.289 6.499 5.657 1.00 0.00 C ATOM 0 H THR A 25 6.815 4.505 6.612 1.00 0.00 H new ATOM 0 HA THR A 25 4.512 5.580 8.122 1.00 0.00 H new ATOM 0 HB THR A 25 5.419 6.404 5.360 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.174 8.383 6.491 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.170 7.339 4.973 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.084 5.568 5.128 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.591 6.605 6.487 1.00 0.00 H new ATOM 359 N GLN A 26 3.630 3.382 7.684 1.00 0.00 N ATOM 360 CA GLN A 26 2.949 2.127 7.415 1.00 0.00 C ATOM 361 C GLN A 26 1.524 2.393 6.924 1.00 0.00 C ATOM 362 O GLN A 26 0.861 3.314 7.399 1.00 0.00 O ATOM 363 CB GLN A 26 2.944 1.230 8.654 1.00 0.00 C ATOM 364 CG GLN A 26 4.091 0.219 8.603 1.00 0.00 C ATOM 365 CD GLN A 26 3.969 -0.806 9.733 1.00 0.00 C ATOM 366 OE1 GLN A 26 2.933 -0.959 10.358 1.00 0.00 O ATOM 367 NE2 GLN A 26 5.082 -1.499 9.957 1.00 0.00 N ATOM 0 H GLN A 26 3.544 3.717 8.644 1.00 0.00 H new ATOM 0 HA GLN A 26 3.492 1.601 6.629 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.034 1.842 9.551 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.992 0.703 8.722 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.087 -0.293 7.641 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.045 0.741 8.682 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.915 -1.321 9.397 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.102 -2.209 10.689 1.00 0.00 H new ATOM 376 N VAL A 27 1.095 1.568 5.980 1.00 0.00 N ATOM 377 CA VAL A 27 -0.239 1.702 5.419 1.00 0.00 C ATOM 378 C VAL A 27 -0.669 0.365 4.812 1.00 0.00 C ATOM 379 O VAL A 27 0.173 -0.457 4.453 1.00 0.00 O ATOM 380 CB VAL A 27 -0.271 2.853 4.412 1.00 0.00 C ATOM 381 CG1 VAL A 27 0.013 4.190 5.100 1.00 0.00 C ATOM 382 CG2 VAL A 27 0.713 2.607 3.266 1.00 0.00 C ATOM 0 H VAL A 27 1.647 0.805 5.590 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.958 1.951 6.200 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.274 2.900 3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.015 4.992 4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.742 4.373 5.865 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.999 4.158 5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.670 3.440 2.564 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.723 2.521 3.666 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.447 1.684 2.750 1.00 0.00 H new ATOM 392 N LYS A 28 -1.978 0.188 4.715 1.00 0.00 N ATOM 393 CA LYS A 28 -2.530 -1.034 4.158 1.00 0.00 C ATOM 394 C LYS A 28 -2.828 -0.823 2.672 1.00 0.00 C ATOM 395 O LYS A 28 -3.493 0.142 2.299 1.00 0.00 O ATOM 396 CB LYS A 28 -3.743 -1.494 4.969 1.00 0.00 C ATOM 397 CG LYS A 28 -3.412 -2.739 5.794 1.00 0.00 C ATOM 398 CD LYS A 28 -4.522 -3.039 6.803 1.00 0.00 C ATOM 399 CE LYS A 28 -3.948 -3.643 8.087 1.00 0.00 C ATOM 400 NZ LYS A 28 -3.418 -5.001 7.829 1.00 0.00 N ATOM 0 H LYS A 28 -2.673 0.872 5.013 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.805 -1.845 4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.068 -0.691 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.574 -1.709 4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.277 -3.594 5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.468 -2.591 6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.062 -2.122 7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.242 -3.729 6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.154 -3.004 8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.722 -3.688 8.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.934 -5.691 8.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.540 -5.236 6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.407 -5.031 8.072 1.00 0.00 H new ATOM 413 N VAL A 29 -2.321 -1.742 1.863 1.00 0.00 N ATOM 414 CA VAL A 29 -2.525 -1.669 0.427 1.00 0.00 C ATOM 415 C VAL A 29 -3.220 -2.945 -0.052 1.00 0.00 C ATOM 416 O VAL A 29 -3.063 -4.005 0.552 1.00 0.00 O ATOM 417 CB VAL A 29 -1.191 -1.415 -0.279 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.461 -0.222 0.343 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.311 -2.667 -0.259 1.00 0.00 C ATOM 0 H VAL A 29 -1.769 -2.541 2.175 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.176 -0.831 0.177 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.404 -1.173 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.484 -0.062 -0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.080 0.671 0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.266 -0.423 1.396 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.630 -2.458 -0.767 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.110 -2.954 0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.826 -3.482 -0.769 1.00 0.00 H new ATOM 429 N ARG A 30 -3.973 -2.802 -1.132 1.00 0.00 N ATOM 430 CA ARG A 30 -4.692 -3.930 -1.699 1.00 0.00 C ATOM 431 C ARG A 30 -4.157 -4.255 -3.095 1.00 0.00 C ATOM 432 O ARG A 30 -3.716 -3.362 -3.817 1.00 0.00 O ATOM 433 CB ARG A 30 -6.191 -3.639 -1.790 1.00 0.00 C ATOM 434 CG ARG A 30 -6.931 -4.782 -2.485 1.00 0.00 C ATOM 435 CD ARG A 30 -8.398 -4.421 -2.725 1.00 0.00 C ATOM 436 NE ARG A 30 -9.279 -5.407 -2.059 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.577 -5.598 -2.377 1.00 0.00 C ATOM 438 NH1 ARG A 30 -11.158 -4.872 -3.355 1.00 0.00 N ATOM 439 NH2 ARG A 30 -11.270 -6.508 -1.717 1.00 0.00 N ATOM 0 H ARG A 30 -4.101 -1.921 -1.630 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.539 -4.785 -1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.598 -3.493 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.352 -2.711 -2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.448 -5.007 -3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.870 -5.683 -1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.602 -3.421 -2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.605 -4.400 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.880 -5.978 -1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.616 -4.172 -3.861 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.139 -5.023 -3.588 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.823 -7.054 -0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.252 -6.665 -1.944 1.00 0.00 H new ATOM 452 N ILE A 31 -4.213 -5.533 -3.433 1.00 0.00 N ATOM 453 CA ILE A 31 -3.740 -5.987 -4.730 1.00 0.00 C ATOM 454 C ILE A 31 -4.736 -5.559 -5.810 1.00 0.00 C ATOM 455 O ILE A 31 -5.922 -5.872 -5.724 1.00 0.00 O ATOM 456 CB ILE A 31 -3.468 -7.493 -4.706 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.346 -7.831 -3.723 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.177 -8.020 -6.112 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.869 -9.273 -3.911 1.00 0.00 C ATOM 0 H ILE A 31 -4.579 -6.271 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.786 -5.519 -4.972 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.368 -7.998 -4.354 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.511 -7.146 -3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.698 -7.691 -2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.987 -9.092 -6.067 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.035 -7.830 -6.757 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.301 -7.513 -6.516 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.071 -9.488 -3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.701 -9.957 -3.741 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.495 -9.403 -4.926 1.00 0.00 H new ATOM 471 N LEU A 32 -4.217 -4.849 -6.800 1.00 0.00 N ATOM 472 CA LEU A 32 -5.046 -4.375 -7.895 1.00 0.00 C ATOM 473 C LEU A 32 -5.410 -5.554 -8.802 1.00 0.00 C ATOM 474 O LEU A 32 -6.531 -5.634 -9.301 1.00 0.00 O ATOM 475 CB LEU A 32 -4.356 -3.224 -8.631 1.00 0.00 C ATOM 476 CG LEU A 32 -4.545 -1.832 -8.026 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.028 -1.458 -7.965 1.00 0.00 C ATOM 478 CD2 LEU A 32 -3.873 -1.734 -6.654 1.00 0.00 C ATOM 0 H LEU A 32 -3.233 -4.590 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.981 -3.964 -7.514 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.288 -3.437 -8.677 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.721 -3.205 -9.658 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.056 -1.107 -8.677 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.135 -0.464 -7.531 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.446 -1.461 -8.972 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.561 -2.182 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.022 -0.734 -6.246 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.312 -2.470 -5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.805 -1.928 -6.757 1.00 0.00 H new ATOM 490 N GLU A 33 -4.440 -6.437 -8.985 1.00 0.00 N ATOM 491 CA GLU A 33 -4.644 -7.608 -9.823 1.00 0.00 C ATOM 492 C GLU A 33 -3.521 -8.622 -9.600 1.00 0.00 C ATOM 493 O GLU A 33 -2.502 -8.301 -8.990 1.00 0.00 O ATOM 494 CB GLU A 33 -4.745 -7.216 -11.298 1.00 0.00 C ATOM 495 CG GLU A 33 -6.200 -7.228 -11.770 1.00 0.00 C ATOM 496 CD GLU A 33 -6.284 -7.443 -13.283 1.00 0.00 C ATOM 497 OE1 GLU A 33 -5.534 -8.261 -13.835 1.00 0.00 O ATOM 498 OE2 GLU A 33 -7.169 -6.724 -13.888 1.00 0.00 O ATOM 0 H GLU A 33 -3.512 -6.366 -8.568 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.588 -8.073 -9.540 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.320 -6.223 -11.444 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.157 -7.907 -11.903 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.746 -8.019 -11.256 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.680 -6.285 -11.506 1.00 0.00 H new ATOM 506 N GLY A 34 -3.745 -9.826 -10.107 1.00 0.00 N ATOM 507 CA GLY A 34 -2.763 -10.889 -9.972 1.00 0.00 C ATOM 508 C GLY A 34 -3.351 -12.085 -9.219 1.00 0.00 C ATOM 509 O GLY A 34 -2.904 -12.412 -8.121 1.00 0.00 O ATOM 0 H GLY A 34 -4.592 -10.089 -10.612 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.426 -11.206 -10.959 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.887 -10.515 -9.441 1.00 0.00 H new ATOM 513 N ARG A 35 -4.345 -12.704 -9.840 1.00 0.00 N ATOM 514 CA ARG A 35 -4.998 -13.856 -9.243 1.00 0.00 C ATOM 515 C ARG A 35 -5.826 -13.427 -8.030 1.00 0.00 C ATOM 516 O ARG A 35 -7.051 -13.348 -8.107 1.00 0.00 O ATOM 517 CB ARG A 35 -3.973 -14.905 -8.807 1.00 0.00 C ATOM 518 CG ARG A 35 -4.286 -16.268 -9.427 1.00 0.00 C ATOM 519 CD ARG A 35 -4.497 -17.329 -8.344 1.00 0.00 C ATOM 520 NE ARG A 35 -5.510 -18.313 -8.789 1.00 0.00 N ATOM 521 CZ ARG A 35 -5.888 -19.388 -8.067 1.00 0.00 C ATOM 522 NH1 ARG A 35 -5.341 -19.629 -6.856 1.00 0.00 N ATOM 523 NH2 ARG A 35 -6.802 -20.202 -8.562 1.00 0.00 N ATOM 0 H ARG A 35 -4.714 -12.429 -10.750 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.652 -14.295 -9.997 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.973 -14.587 -9.104 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.972 -14.988 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.180 -16.193 -10.046 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.469 -16.570 -10.082 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.555 -17.835 -8.131 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.821 -16.855 -7.417 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.949 -18.169 -9.698 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.636 -18.996 -6.480 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.633 -20.444 -6.318 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.211 -20.013 -9.477 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.099 -21.019 -8.029 1.00 0.00 H new ATOM 536 N ASP A 36 -5.124 -13.161 -6.938 1.00 0.00 N ATOM 537 CA ASP A 36 -5.779 -12.741 -5.711 1.00 0.00 C ATOM 538 C ASP A 36 -6.689 -11.547 -6.006 1.00 0.00 C ATOM 539 O ASP A 36 -7.884 -11.587 -5.721 1.00 0.00 O ATOM 540 CB ASP A 36 -4.756 -12.308 -4.660 1.00 0.00 C ATOM 541 CG ASP A 36 -4.020 -13.455 -3.963 1.00 0.00 C ATOM 542 OD1 ASP A 36 -2.876 -13.784 -4.310 1.00 0.00 O ATOM 543 OD2 ASP A 36 -4.679 -14.027 -3.013 1.00 0.00 O ATOM 0 H ASP A 36 -4.108 -13.228 -6.878 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.352 -13.586 -5.329 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.020 -11.660 -5.136 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.265 -11.710 -3.904 1.00 0.00 H new ATOM 549 N LYS A 37 -6.087 -10.511 -6.574 1.00 0.00 N ATOM 550 CA LYS A 37 -6.828 -9.308 -6.909 1.00 0.00 C ATOM 551 C LYS A 37 -7.798 -8.978 -5.774 1.00 0.00 C ATOM 552 O LYS A 37 -8.942 -9.430 -5.779 1.00 0.00 O ATOM 553 CB LYS A 37 -7.505 -9.458 -8.274 1.00 0.00 C ATOM 554 CG LYS A 37 -8.349 -8.227 -8.606 1.00 0.00 C ATOM 555 CD LYS A 37 -9.509 -8.592 -9.534 1.00 0.00 C ATOM 556 CE LYS A 37 -10.834 -8.632 -8.769 1.00 0.00 C ATOM 557 NZ LYS A 37 -11.626 -9.817 -9.166 1.00 0.00 N ATOM 0 H LYS A 37 -5.095 -10.481 -6.810 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.151 -8.459 -7.006 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.748 -9.603 -9.045 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.136 -10.347 -8.275 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.738 -7.790 -7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.724 -7.470 -9.080 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.574 -7.865 -10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.321 -9.563 -9.992 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.641 -8.659 -7.697 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.403 -7.724 -8.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.522 -9.829 -8.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.826 -9.775 -10.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.088 -10.681 -8.954 1.00 0.00 H new ATOM 570 N GLY A 38 -7.307 -8.191 -4.828 1.00 0.00 N ATOM 571 CA GLY A 38 -8.117 -7.793 -3.689 1.00 0.00 C ATOM 572 C GLY A 38 -7.389 -8.078 -2.374 1.00 0.00 C ATOM 573 O GLY A 38 -7.798 -7.599 -1.318 1.00 0.00 O ATOM 0 H GLY A 38 -6.358 -7.818 -4.827 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.350 -6.730 -3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.066 -8.329 -3.707 1.00 0.00 H new ATOM 577 N ARG A 39 -6.322 -8.857 -2.481 1.00 0.00 N ATOM 578 CA ARG A 39 -5.534 -9.211 -1.314 1.00 0.00 C ATOM 579 C ARG A 39 -5.009 -7.950 -0.625 1.00 0.00 C ATOM 580 O ARG A 39 -4.280 -7.165 -1.231 1.00 0.00 O ATOM 581 CB ARG A 39 -4.352 -10.104 -1.696 1.00 0.00 C ATOM 582 CG ARG A 39 -3.454 -10.375 -0.487 1.00 0.00 C ATOM 583 CD ARG A 39 -3.446 -11.864 -0.134 1.00 0.00 C ATOM 584 NE ARG A 39 -3.184 -12.038 1.313 1.00 0.00 N ATOM 585 CZ ARG A 39 -3.184 -13.233 1.943 1.00 0.00 C ATOM 586 NH1 ARG A 39 -3.433 -14.369 1.258 1.00 0.00 N ATOM 587 NH2 ARG A 39 -2.937 -13.272 3.239 1.00 0.00 N ATOM 0 H ARG A 39 -5.985 -9.253 -3.359 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.183 -9.759 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.720 -11.048 -2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.771 -9.626 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.438 -10.043 -0.702 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.804 -9.797 0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.404 -12.314 -0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.682 -12.380 -0.715 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.992 -11.204 1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.623 -14.329 0.257 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.431 -15.267 1.742 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.750 -12.409 3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.933 -14.166 3.731 1.00 0.00 H new ATOM 600 N VAL A 40 -5.398 -7.794 0.632 1.00 0.00 N ATOM 601 CA VAL A 40 -4.976 -6.641 1.409 1.00 0.00 C ATOM 602 C VAL A 40 -3.727 -7.005 2.215 1.00 0.00 C ATOM 603 O VAL A 40 -3.597 -8.131 2.691 1.00 0.00 O ATOM 604 CB VAL A 40 -6.130 -6.148 2.284 1.00 0.00 C ATOM 605 CG1 VAL A 40 -6.446 -7.155 3.393 1.00 0.00 C ATOM 606 CG2 VAL A 40 -5.825 -4.767 2.867 1.00 0.00 C ATOM 0 H VAL A 40 -6.001 -8.447 1.132 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.709 -5.814 0.751 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.014 -6.057 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.270 -6.781 4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -6.728 -8.109 2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.566 -7.293 4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.661 -4.440 3.485 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.923 -4.820 3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.673 -4.055 2.056 1.00 0.00 H new ATOM 616 N ILE A 41 -2.840 -6.029 2.345 1.00 0.00 N ATOM 617 CA ILE A 41 -1.607 -6.233 3.085 1.00 0.00 C ATOM 618 C ILE A 41 -1.187 -4.915 3.740 1.00 0.00 C ATOM 619 O ILE A 41 -1.817 -3.881 3.522 1.00 0.00 O ATOM 620 CB ILE A 41 -0.532 -6.840 2.181 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.222 -5.916 1.001 1.00 0.00 C ATOM 622 CG2 ILE A 41 -0.933 -8.242 1.720 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.256 -5.997 0.616 1.00 0.00 C ATOM 0 H ILE A 41 -2.951 -5.095 1.950 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.760 -6.955 3.887 1.00 0.00 H new ATOM 0 HB ILE A 41 0.385 -6.941 2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.840 -6.192 0.146 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.478 -4.889 1.261 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.152 -8.651 1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.064 -8.887 2.589 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.869 -8.188 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.450 -5.331 -0.225 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.870 -5.697 1.465 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.503 -7.020 0.333 1.00 0.00 H new ATOM 635 N ARG A 42 -0.126 -4.994 4.529 1.00 0.00 N ATOM 636 CA ARG A 42 0.386 -3.821 5.216 1.00 0.00 C ATOM 637 C ARG A 42 1.822 -3.531 4.774 1.00 0.00 C ATOM 638 O ARG A 42 2.756 -4.204 5.206 1.00 0.00 O ATOM 639 CB ARG A 42 0.356 -4.015 6.734 1.00 0.00 C ATOM 640 CG ARG A 42 0.884 -2.774 7.455 1.00 0.00 C ATOM 641 CD ARG A 42 0.803 -2.946 8.973 1.00 0.00 C ATOM 642 NE ARG A 42 1.863 -3.869 9.437 1.00 0.00 N ATOM 643 CZ ARG A 42 2.030 -4.245 10.721 1.00 0.00 C ATOM 644 NH1 ARG A 42 1.206 -3.781 11.684 1.00 0.00 N ATOM 645 NH2 ARG A 42 3.011 -5.076 11.022 1.00 0.00 N ATOM 0 H ARG A 42 0.394 -5.853 4.708 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.255 -2.978 4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.664 -4.222 7.058 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.959 -4.882 7.006 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.917 -2.590 7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.306 -1.900 7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.912 -1.978 9.463 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.176 -3.335 9.251 1.00 0.00 H new ATOM 0 HE ARG A 42 2.508 -4.244 8.741 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.450 -3.141 11.443 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.340 -4.071 12.653 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.628 -5.423 10.288 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.151 -5.371 11.988 1.00 0.00 H new ATOM 658 N ARG A 43 1.952 -2.527 3.919 1.00 0.00 N ATOM 659 CA ARG A 43 3.259 -2.140 3.414 1.00 0.00 C ATOM 660 C ARG A 43 3.787 -0.928 4.183 1.00 0.00 C ATOM 661 O ARG A 43 3.019 -0.040 4.551 1.00 0.00 O ATOM 662 CB ARG A 43 3.195 -1.801 1.923 1.00 0.00 C ATOM 663 CG ARG A 43 4.042 -2.776 1.102 1.00 0.00 C ATOM 664 CD ARG A 43 5.274 -2.077 0.524 1.00 0.00 C ATOM 665 NE ARG A 43 6.293 -3.081 0.145 1.00 0.00 N ATOM 666 CZ ARG A 43 7.450 -2.785 -0.488 1.00 0.00 C ATOM 667 NH1 ARG A 43 7.742 -1.508 -0.817 1.00 0.00 N ATOM 668 NH2 ARG A 43 8.288 -3.761 -0.779 1.00 0.00 N ATOM 0 H ARG A 43 1.175 -1.970 3.563 1.00 0.00 H new ATOM 0 HA ARG A 43 3.933 -2.985 3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.160 -1.837 1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.548 -0.782 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.354 -3.611 1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.442 -3.192 0.293 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.992 -1.486 -0.347 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.688 -1.385 1.258 1.00 0.00 H new ATOM 0 HE ARG A 43 6.111 -4.058 0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.088 -0.760 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.617 -1.292 -1.295 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.059 -4.722 -0.527 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.165 -3.554 -1.257 1.00 0.00 H new ATOM 681 N ASN A 44 5.093 -0.929 4.403 1.00 0.00 N ATOM 682 CA ASN A 44 5.733 0.160 5.122 1.00 0.00 C ATOM 683 C ASN A 44 6.663 0.915 4.171 1.00 0.00 C ATOM 684 O ASN A 44 7.660 0.366 3.705 1.00 0.00 O ATOM 685 CB ASN A 44 6.574 -0.369 6.285 1.00 0.00 C ATOM 686 CG ASN A 44 7.660 -1.324 5.788 1.00 0.00 C ATOM 687 OD1 ASN A 44 7.391 -2.405 5.290 1.00 0.00 O ATOM 688 ND2 ASN A 44 8.899 -0.868 5.952 1.00 0.00 N ATOM 0 H ASN A 44 5.726 -1.667 4.096 1.00 0.00 H new ATOM 0 HA ASN A 44 4.952 0.814 5.510 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.034 0.465 6.815 1.00 0.00 H new ATOM 0 HB3 ASN A 44 5.931 -0.884 6.998 1.00 0.00 H new ATOM 0 HD21 ASN A 44 9.694 -1.433 5.653 1.00 0.00 H new ATOM 0 HD22 ASN A 44 9.054 0.047 6.376 1.00 0.00 H new ATOM 695 N VAL A 45 6.303 2.164 3.911 1.00 0.00 N ATOM 696 CA VAL A 45 7.094 3.001 3.024 1.00 0.00 C ATOM 697 C VAL A 45 7.552 4.249 3.781 1.00 0.00 C ATOM 698 O VAL A 45 6.857 4.727 4.677 1.00 0.00 O ATOM 699 CB VAL A 45 6.292 3.328 1.762 1.00 0.00 C ATOM 700 CG1 VAL A 45 7.025 4.359 0.900 1.00 0.00 C ATOM 701 CG2 VAL A 45 5.988 2.061 0.962 1.00 0.00 C ATOM 0 H VAL A 45 5.475 2.616 4.299 1.00 0.00 H new ATOM 0 HA VAL A 45 7.990 2.473 2.697 1.00 0.00 H new ATOM 0 HB VAL A 45 5.342 3.764 2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.435 4.574 0.009 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.167 5.276 1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.996 3.962 0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.417 2.322 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.923 1.583 0.668 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.407 1.373 1.577 1.00 0.00 H new ATOM 711 N ARG A 46 8.721 4.740 3.395 1.00 0.00 N ATOM 712 CA ARG A 46 9.280 5.923 4.027 1.00 0.00 C ATOM 713 C ARG A 46 8.742 7.188 3.356 1.00 0.00 C ATOM 714 O ARG A 46 8.698 7.275 2.129 1.00 0.00 O ATOM 715 CB ARG A 46 10.808 5.921 3.943 1.00 0.00 C ATOM 716 CG ARG A 46 11.378 4.560 4.348 1.00 0.00 C ATOM 717 CD ARG A 46 12.747 4.326 3.708 1.00 0.00 C ATOM 718 NE ARG A 46 12.828 2.948 3.174 1.00 0.00 N ATOM 719 CZ ARG A 46 13.944 2.408 2.638 1.00 0.00 C ATOM 720 NH1 ARG A 46 15.083 3.126 2.561 1.00 0.00 N ATOM 721 NH2 ARG A 46 13.903 1.167 2.192 1.00 0.00 N ATOM 0 H ARG A 46 9.296 4.340 2.653 1.00 0.00 H new ATOM 0 HA ARG A 46 8.984 5.910 5.076 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.120 6.162 2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.212 6.697 4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.466 4.507 5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.691 3.770 4.045 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.910 5.046 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.534 4.486 4.445 1.00 0.00 H new ATOM 0 HE ARG A 46 11.989 2.370 3.213 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.106 4.085 2.909 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.921 2.711 2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.038 0.631 2.255 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.737 0.744 1.784 1.00 0.00 H new ATOM 734 N GLY A 47 8.345 8.138 4.189 1.00 0.00 N ATOM 735 CA GLY A 47 7.811 9.395 3.692 1.00 0.00 C ATOM 736 C GLY A 47 6.311 9.503 3.973 1.00 0.00 C ATOM 737 O GLY A 47 5.794 8.837 4.869 1.00 0.00 O ATOM 0 H GLY A 47 8.382 8.063 5.206 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.334 10.228 4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.990 9.472 2.620 1.00 0.00 H new ATOM 741 N PRO A 48 5.637 10.369 3.170 1.00 0.00 N ATOM 742 CA PRO A 48 4.206 10.572 3.323 1.00 0.00 C ATOM 743 C PRO A 48 3.420 9.385 2.761 1.00 0.00 C ATOM 744 O PRO A 48 3.993 8.332 2.485 1.00 0.00 O ATOM 745 CB PRO A 48 3.914 11.875 2.596 1.00 0.00 C ATOM 746 CG PRO A 48 5.098 12.112 1.673 1.00 0.00 C ATOM 747 CD PRO A 48 6.216 11.175 2.099 1.00 0.00 C ATOM 0 HA PRO A 48 3.900 10.636 4.367 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.985 11.807 2.030 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.798 12.698 3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.817 11.925 0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.426 13.150 1.732 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.547 10.551 1.269 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.087 11.730 2.448 1.00 0.00 H new ATOM 755 N VAL A 49 2.122 9.596 2.609 1.00 0.00 N ATOM 756 CA VAL A 49 1.251 8.557 2.086 1.00 0.00 C ATOM 757 C VAL A 49 -0.154 9.126 1.887 1.00 0.00 C ATOM 758 O VAL A 49 -0.559 10.051 2.589 1.00 0.00 O ATOM 759 CB VAL A 49 1.276 7.337 3.011 1.00 0.00 C ATOM 760 CG1 VAL A 49 0.467 7.598 4.284 1.00 0.00 C ATOM 761 CG2 VAL A 49 0.771 6.088 2.286 1.00 0.00 C ATOM 0 H VAL A 49 1.651 10.471 2.839 1.00 0.00 H new ATOM 0 HA VAL A 49 1.605 8.218 1.112 1.00 0.00 H new ATOM 0 HB VAL A 49 2.311 7.159 3.302 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.501 6.716 4.924 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.891 8.449 4.817 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.568 7.815 4.019 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.799 5.236 2.966 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.253 6.251 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.407 5.886 1.424 1.00 0.00 H new ATOM 771 N ARG A 50 -0.861 8.551 0.924 1.00 0.00 N ATOM 772 CA ARG A 50 -2.213 8.990 0.625 1.00 0.00 C ATOM 773 C ARG A 50 -2.986 7.879 -0.088 1.00 0.00 C ATOM 774 O ARG A 50 -2.424 7.154 -0.908 1.00 0.00 O ATOM 775 CB ARG A 50 -2.203 10.240 -0.257 1.00 0.00 C ATOM 776 CG ARG A 50 -3.626 10.662 -0.628 1.00 0.00 C ATOM 777 CD ARG A 50 -3.859 12.141 -0.316 1.00 0.00 C ATOM 778 NE ARG A 50 -5.305 12.398 -0.133 1.00 0.00 N ATOM 779 CZ ARG A 50 -5.831 13.614 0.125 1.00 0.00 C ATOM 780 NH1 ARG A 50 -5.032 14.698 0.231 1.00 0.00 N ATOM 781 NH2 ARG A 50 -7.138 13.729 0.271 1.00 0.00 N ATOM 0 H ARG A 50 -0.522 7.785 0.341 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.701 9.229 1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.703 11.055 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.630 10.045 -1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.798 10.479 -1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -4.344 10.053 -0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.314 12.421 0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.471 12.758 -1.127 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.944 11.607 -0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.023 14.601 0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.438 15.613 0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.735 12.906 0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.551 14.641 0.466 1.00 0.00 H new ATOM 794 N VAL A 51 -4.263 7.779 0.250 1.00 0.00 N ATOM 795 CA VAL A 51 -5.119 6.768 -0.348 1.00 0.00 C ATOM 796 C VAL A 51 -5.048 6.882 -1.872 1.00 0.00 C ATOM 797 O VAL A 51 -5.288 7.952 -2.430 1.00 0.00 O ATOM 798 CB VAL A 51 -6.543 6.902 0.195 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.513 6.008 -0.582 1.00 0.00 C ATOM 800 CG2 VAL A 51 -6.591 6.589 1.693 1.00 0.00 C ATOM 0 H VAL A 51 -4.726 8.381 0.930 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.775 5.769 -0.080 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.857 7.937 0.058 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.518 6.122 -0.176 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.511 6.297 -1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.201 4.968 -0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.614 6.692 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.247 5.569 1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.946 7.284 2.231 1.00 0.00 H new ATOM 810 N GLY A 52 -4.717 5.764 -2.502 1.00 0.00 N ATOM 811 CA GLY A 52 -4.611 5.724 -3.950 1.00 0.00 C ATOM 812 C GLY A 52 -3.188 5.369 -4.386 1.00 0.00 C ATOM 813 O GLY A 52 -2.983 4.837 -5.476 1.00 0.00 O ATOM 0 H GLY A 52 -4.519 4.879 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.311 4.990 -4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.892 6.692 -4.366 1.00 0.00 H new ATOM 817 N ASP A 53 -2.241 5.679 -3.513 1.00 0.00 N ATOM 818 CA ASP A 53 -0.843 5.400 -3.794 1.00 0.00 C ATOM 819 C ASP A 53 -0.708 3.965 -4.307 1.00 0.00 C ATOM 820 O ASP A 53 -1.301 3.043 -3.748 1.00 0.00 O ATOM 821 CB ASP A 53 0.010 5.532 -2.530 1.00 0.00 C ATOM 822 CG ASP A 53 1.416 4.938 -2.635 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.823 4.111 -1.806 1.00 0.00 O ATOM 824 OD2 ASP A 53 2.115 5.363 -3.633 1.00 0.00 O ATOM 0 H ASP A 53 -2.414 6.121 -2.610 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.498 6.118 -4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.096 6.589 -2.276 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.512 5.048 -1.705 1.00 0.00 H new ATOM 830 N ILE A 54 0.076 3.820 -5.366 1.00 0.00 N ATOM 831 CA ILE A 54 0.297 2.513 -5.961 1.00 0.00 C ATOM 832 C ILE A 54 1.734 2.067 -5.682 1.00 0.00 C ATOM 833 O ILE A 54 2.662 2.870 -5.753 1.00 0.00 O ATOM 834 CB ILE A 54 -0.063 2.533 -7.447 1.00 0.00 C ATOM 835 CG1 ILE A 54 -1.485 3.058 -7.660 1.00 0.00 C ATOM 836 CG2 ILE A 54 0.140 1.154 -8.079 1.00 0.00 C ATOM 837 CD1 ILE A 54 -2.516 1.946 -7.453 1.00 0.00 C ATOM 0 H ILE A 54 0.566 4.587 -5.827 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.361 1.772 -5.508 1.00 0.00 H new ATOM 0 HB ILE A 54 0.613 3.222 -7.953 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.682 3.876 -6.967 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.580 3.464 -8.667 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.123 1.196 -9.136 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.184 0.857 -7.976 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.496 0.426 -7.575 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.518 2.345 -7.610 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.330 1.141 -8.164 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.435 1.559 -6.437 1.00 0.00 H new ATOM 849 N LEU A 55 1.871 0.786 -5.371 1.00 0.00 N ATOM 850 CA LEU A 55 3.180 0.223 -5.080 1.00 0.00 C ATOM 851 C LEU A 55 3.185 -1.260 -5.454 1.00 0.00 C ATOM 852 O LEU A 55 2.457 -2.056 -4.864 1.00 0.00 O ATOM 853 CB LEU A 55 3.568 0.492 -3.625 1.00 0.00 C ATOM 854 CG LEU A 55 4.165 1.870 -3.334 1.00 0.00 C ATOM 855 CD1 LEU A 55 4.412 2.055 -1.837 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.432 2.105 -4.159 1.00 0.00 C ATOM 0 H LEU A 55 1.099 0.122 -5.314 1.00 0.00 H new ATOM 0 HA LEU A 55 3.947 0.708 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.682 0.363 -3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.287 -0.266 -3.315 1.00 0.00 H new ATOM 0 HG LEU A 55 3.441 2.627 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.837 3.043 -1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.469 1.962 -1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.107 1.292 -1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.836 3.092 -3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.173 1.345 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.191 2.046 -5.220 1.00 0.00 H new ATOM 868 N ILE A 56 4.016 -1.589 -6.433 1.00 0.00 N ATOM 869 CA ILE A 56 4.126 -2.962 -6.892 1.00 0.00 C ATOM 870 C ILE A 56 5.117 -3.715 -6.003 1.00 0.00 C ATOM 871 O ILE A 56 6.046 -3.119 -5.460 1.00 0.00 O ATOM 872 CB ILE A 56 4.482 -3.003 -8.380 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.870 -1.814 -9.123 1.00 0.00 C ATOM 874 CG2 ILE A 56 4.077 -4.340 -9.005 1.00 0.00 C ATOM 875 CD1 ILE A 56 3.802 -2.084 -10.628 1.00 0.00 C ATOM 0 H ILE A 56 4.619 -0.927 -6.921 1.00 0.00 H new ATOM 0 HA ILE A 56 3.166 -3.471 -6.803 1.00 0.00 H new ATOM 0 HB ILE A 56 5.565 -2.919 -8.474 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.869 -1.617 -8.740 1.00 0.00 H new ATOM 0 HG13 ILE A 56 4.464 -0.919 -8.937 1.00 0.00 H new ATOM 0 HG21 ILE A 56 4.341 -4.342 -10.062 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.600 -5.152 -8.499 1.00 0.00 H new ATOM 0 HG23 ILE A 56 3.001 -4.480 -8.900 1.00 0.00 H new ATOM 0 HD11 ILE A 56 3.363 -1.223 -11.133 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.807 -2.256 -11.013 1.00 0.00 H new ATOM 0 HD13 ILE A 56 3.187 -2.965 -10.812 1.00 0.00 H new