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 -19:sc= 0.00665! USER MOD Single : A 26 GLN : amide:sc= -0.0564 K(o=-0.056,f=-1.7!) USER MOD Single : A 28 LYS NZ :NH3+ -124:sc= 1.22 (180deg=-0.126) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.767 K(o=-0.77,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.030 -7.463 -9.729 1.00 0.00 N ATOM 81 CA TYR A 7 0.961 -7.455 -8.745 1.00 0.00 C ATOM 82 C TYR A 7 1.028 -6.199 -7.874 1.00 0.00 C ATOM 83 O TYR A 7 1.540 -6.242 -6.755 1.00 0.00 O ATOM 84 CB TYR A 7 1.189 -8.685 -7.864 1.00 0.00 C ATOM 85 CG TYR A 7 1.340 -9.991 -8.647 1.00 0.00 C ATOM 86 CD1 TYR A 7 2.452 -10.197 -9.438 1.00 0.00 C ATOM 87 CD2 TYR A 7 0.364 -10.963 -8.563 1.00 0.00 C ATOM 88 CE1 TYR A 7 2.594 -11.426 -10.175 1.00 0.00 C ATOM 89 CE2 TYR A 7 0.506 -12.192 -9.299 1.00 0.00 C ATOM 90 CZ TYR A 7 1.614 -12.363 -10.069 1.00 0.00 C ATOM 91 OH TYR A 7 1.748 -13.524 -10.765 1.00 0.00 O ATOM 0 HA TYR A 7 -0.012 -7.467 -9.235 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.085 -8.528 -7.263 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.353 -8.783 -7.171 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.216 -9.436 -9.504 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.507 -10.802 -7.945 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.459 -11.600 -10.798 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.250 -12.961 -9.241 1.00 0.00 H new ATOM 0 HH TYR A 7 0.974 -14.100 -10.593 1.00 0.00 H new ATOM 101 N PRO A 8 0.491 -5.082 -8.432 1.00 0.00 N ATOM 102 CA PRO A 8 0.486 -3.817 -7.718 1.00 0.00 C ATOM 103 C PRO A 8 -0.573 -3.815 -6.614 1.00 0.00 C ATOM 104 O PRO A 8 -1.498 -4.626 -6.634 1.00 0.00 O ATOM 105 CB PRO A 8 0.232 -2.764 -8.786 1.00 0.00 C ATOM 106 CG PRO A 8 -0.354 -3.508 -9.974 1.00 0.00 C ATOM 107 CD PRO A 8 -0.123 -4.994 -9.754 1.00 0.00 C ATOM 0 HA PRO A 8 1.425 -3.622 -7.200 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.457 -2.000 -8.425 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.156 -2.256 -9.061 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.419 -3.297 -10.069 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.119 -3.181 -10.900 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.059 -5.550 -9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.528 -5.411 -10.522 1.00 0.00 H new ATOM 115 N ALA A 9 -0.402 -2.894 -5.676 1.00 0.00 N ATOM 116 CA ALA A 9 -1.332 -2.776 -4.565 1.00 0.00 C ATOM 117 C ALA A 9 -1.776 -1.319 -4.430 1.00 0.00 C ATOM 118 O ALA A 9 -1.013 -0.403 -4.734 1.00 0.00 O ATOM 119 CB ALA A 9 -0.673 -3.305 -3.290 1.00 0.00 C ATOM 0 H ALA A 9 0.366 -2.223 -5.663 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.223 -3.377 -4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.370 -3.217 -2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.403 -4.352 -3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.224 -2.724 -3.076 1.00 0.00 H new ATOM 125 N GLU A 10 -3.010 -1.149 -3.976 1.00 0.00 N ATOM 126 CA GLU A 10 -3.565 0.182 -3.797 1.00 0.00 C ATOM 127 C GLU A 10 -3.801 0.463 -2.312 1.00 0.00 C ATOM 128 O GLU A 10 -4.360 -0.369 -1.600 1.00 0.00 O ATOM 129 CB GLU A 10 -4.856 0.348 -4.600 1.00 0.00 C ATOM 130 CG GLU A 10 -5.509 1.702 -4.313 1.00 0.00 C ATOM 131 CD GLU A 10 -6.679 1.961 -5.265 1.00 0.00 C ATOM 132 OE1 GLU A 10 -7.781 1.433 -5.051 1.00 0.00 O ATOM 133 OE2 GLU A 10 -6.412 2.741 -6.257 1.00 0.00 O ATOM 0 H GLU A 10 -3.641 -1.911 -3.727 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.846 0.910 -4.173 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.640 0.263 -5.665 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.550 -0.455 -4.350 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.862 1.728 -3.282 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.769 2.496 -4.417 1.00 0.00 H new ATOM 141 N VAL A 11 -3.363 1.640 -1.889 1.00 0.00 N ATOM 142 CA VAL A 11 -3.519 2.042 -0.501 1.00 0.00 C ATOM 143 C VAL A 11 -5.009 2.196 -0.184 1.00 0.00 C ATOM 144 O VAL A 11 -5.719 2.934 -0.865 1.00 0.00 O ATOM 145 CB VAL A 11 -2.716 3.316 -0.232 1.00 0.00 C ATOM 146 CG1 VAL A 11 -2.980 3.841 1.181 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.222 3.079 -0.458 1.00 0.00 C ATOM 0 H VAL A 11 -2.900 2.328 -2.483 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.122 1.277 0.166 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.046 4.077 -0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.397 4.747 1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.041 4.066 1.293 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.690 3.084 1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.673 4.000 -0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.872 2.296 0.215 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.054 2.772 -1.490 1.00 0.00 H new ATOM 157 N ILE A 12 -5.438 1.486 0.848 1.00 0.00 N ATOM 158 CA ILE A 12 -6.830 1.535 1.264 1.00 0.00 C ATOM 159 C ILE A 12 -6.932 2.263 2.605 1.00 0.00 C ATOM 160 O ILE A 12 -7.923 2.941 2.873 1.00 0.00 O ATOM 161 CB ILE A 12 -7.434 0.128 1.279 1.00 0.00 C ATOM 162 CG1 ILE A 12 -7.004 -0.638 2.532 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.089 -0.630 -0.003 1.00 0.00 C ATOM 164 CD1 ILE A 12 -5.549 -1.099 2.421 1.00 0.00 C ATOM 0 H ILE A 12 -4.847 0.873 1.409 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.422 2.104 0.547 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.519 0.221 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.122 -0.002 3.409 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.653 -1.502 2.675 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.530 -1.626 0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.484 -0.089 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.006 -0.716 -0.095 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.269 -1.641 3.325 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.440 -1.754 1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.900 -0.231 2.303 1.00 0.00 H new ATOM 176 N GLU A 13 -5.894 2.099 3.412 1.00 0.00 N ATOM 177 CA GLU A 13 -5.855 2.733 4.718 1.00 0.00 C ATOM 178 C GLU A 13 -4.423 2.749 5.258 1.00 0.00 C ATOM 179 O GLU A 13 -3.668 1.799 5.055 1.00 0.00 O ATOM 180 CB GLU A 13 -6.801 2.032 5.696 1.00 0.00 C ATOM 181 CG GLU A 13 -6.728 2.673 7.084 1.00 0.00 C ATOM 182 CD GLU A 13 -7.363 1.766 8.140 1.00 0.00 C ATOM 183 OE1 GLU A 13 -7.384 0.539 7.972 1.00 0.00 O ATOM 184 OE2 GLU A 13 -7.848 2.381 9.166 1.00 0.00 O ATOM 0 H GLU A 13 -5.074 1.536 3.186 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.194 3.763 4.610 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.823 2.085 5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.541 0.976 5.765 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.688 2.868 7.345 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.239 3.636 7.071 1.00 0.00 H new ATOM 192 N ILE A 14 -4.092 3.840 5.935 1.00 0.00 N ATOM 193 CA ILE A 14 -2.764 3.992 6.505 1.00 0.00 C ATOM 194 C ILE A 14 -2.778 3.509 7.956 1.00 0.00 C ATOM 195 O ILE A 14 -3.719 3.789 8.698 1.00 0.00 O ATOM 196 CB ILE A 14 -2.273 5.432 6.340 1.00 0.00 C ATOM 197 CG1 ILE A 14 -2.070 5.777 4.863 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.008 5.677 7.166 1.00 0.00 C ATOM 199 CD1 ILE A 14 -2.553 7.196 4.561 1.00 0.00 C ATOM 0 H ILE A 14 -4.720 4.626 6.101 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.046 3.371 5.970 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.043 6.102 6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.015 5.686 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.612 5.064 4.241 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.679 6.708 7.031 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.221 5.499 8.220 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.221 4.999 6.836 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.398 7.416 3.505 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.614 7.277 4.796 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.992 7.908 5.166 1.00 0.00 H new ATOM 211 N ILE A 15 -1.724 2.793 8.318 1.00 0.00 N ATOM 212 CA ILE A 15 -1.604 2.268 9.668 1.00 0.00 C ATOM 213 C ILE A 15 -1.098 3.374 10.597 1.00 0.00 C ATOM 214 O ILE A 15 -1.810 3.803 11.503 1.00 0.00 O ATOM 215 CB ILE A 15 -0.733 1.010 9.679 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.300 -0.057 8.740 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.549 0.482 11.103 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.189 -0.705 7.911 1.00 0.00 C ATOM 0 H ILE A 15 -0.945 2.564 7.700 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.579 1.956 10.043 1.00 0.00 H new ATOM 0 HB ILE A 15 0.256 1.276 9.305 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.817 -0.820 9.321 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.038 0.393 8.076 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.074 -0.412 11.082 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.068 1.245 11.715 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.522 0.236 11.529 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.619 -1.459 7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.310 0.057 7.313 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.535 -1.175 8.577 1.00 0.00 H new ATOM 230 N GLY A 16 0.129 3.803 10.340 1.00 0.00 N ATOM 231 CA GLY A 16 0.739 4.850 11.142 1.00 0.00 C ATOM 232 C GLY A 16 2.263 4.825 11.009 1.00 0.00 C ATOM 233 O GLY A 16 2.891 3.789 11.222 1.00 0.00 O ATOM 0 H GLY A 16 0.717 3.445 9.588 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.359 5.822 10.828 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.459 4.722 12.188 1.00 0.00 H new ATOM 237 N ARG A 17 2.814 5.978 10.659 1.00 0.00 N ATOM 238 CA ARG A 17 4.252 6.101 10.497 1.00 0.00 C ATOM 239 C ARG A 17 4.947 6.051 11.859 1.00 0.00 C ATOM 240 O ARG A 17 4.353 6.407 12.876 1.00 0.00 O ATOM 241 CB ARG A 17 4.617 7.410 9.794 1.00 0.00 C ATOM 242 CG ARG A 17 3.967 8.607 10.493 1.00 0.00 C ATOM 243 CD ARG A 17 5.028 9.555 11.056 1.00 0.00 C ATOM 244 NE ARG A 17 4.554 10.954 10.966 1.00 0.00 N ATOM 245 CZ ARG A 17 5.237 12.016 11.445 1.00 0.00 C ATOM 246 NH1 ARG A 17 6.431 11.847 12.050 1.00 0.00 N ATOM 247 NH2 ARG A 17 4.719 13.223 11.311 1.00 0.00 N ATOM 0 H ARG A 17 2.290 6.835 10.483 1.00 0.00 H new ATOM 0 HA ARG A 17 4.589 5.265 9.883 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.700 7.533 9.786 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.293 7.371 8.754 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.332 9.144 9.788 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.323 8.256 11.299 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.241 9.300 12.094 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.960 9.442 10.502 1.00 0.00 H new ATOM 0 HE ARG A 17 3.656 11.127 10.514 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.825 10.911 12.149 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.940 12.655 12.409 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.816 13.342 10.851 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.222 14.036 11.667 1.00 0.00 H new ATOM 329 N VAL A 24 9.921 6.392 8.295 1.00 0.00 N ATOM 330 CA VAL A 24 9.151 5.236 7.870 1.00 0.00 C ATOM 331 C VAL A 24 7.664 5.593 7.859 1.00 0.00 C ATOM 332 O VAL A 24 7.213 6.412 8.659 1.00 0.00 O ATOM 333 CB VAL A 24 9.472 4.036 8.765 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.661 2.809 8.348 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.972 3.731 8.757 1.00 0.00 C ATOM 0 HA VAL A 24 9.423 4.949 6.854 1.00 0.00 H new ATOM 0 HB VAL A 24 9.188 4.294 9.785 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.908 1.971 9.000 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.597 3.031 8.430 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.899 2.549 7.317 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.173 2.874 9.401 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.292 3.503 7.740 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.521 4.598 9.125 1.00 0.00 H new ATOM 345 N THR A 25 6.943 4.962 6.945 1.00 0.00 N ATOM 346 CA THR A 25 5.515 5.203 6.820 1.00 0.00 C ATOM 347 C THR A 25 4.797 3.931 6.369 1.00 0.00 C ATOM 348 O THR A 25 4.749 3.628 5.178 1.00 0.00 O ATOM 349 CB THR A 25 5.317 6.384 5.867 1.00 0.00 C ATOM 350 OG1 THR A 25 6.065 7.440 6.462 1.00 0.00 O ATOM 351 CG2 THR A 25 3.878 6.900 5.866 1.00 0.00 C ATOM 0 H THR A 25 7.320 4.284 6.283 1.00 0.00 H new ATOM 0 HA THR A 25 5.072 5.464 7.781 1.00 0.00 H new ATOM 0 HB THR A 25 5.596 6.085 4.856 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.222 7.237 7.408 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.792 7.737 5.174 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.205 6.101 5.554 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.609 7.230 6.869 1.00 0.00 H new ATOM 359 N GLN A 26 4.255 3.217 7.347 1.00 0.00 N ATOM 360 CA GLN A 26 3.541 1.983 7.064 1.00 0.00 C ATOM 361 C GLN A 26 2.116 2.290 6.597 1.00 0.00 C ATOM 362 O GLN A 26 1.464 3.187 7.129 1.00 0.00 O ATOM 363 CB GLN A 26 3.530 1.065 8.287 1.00 0.00 C ATOM 364 CG GLN A 26 4.449 -0.141 8.075 1.00 0.00 C ATOM 365 CD GLN A 26 4.139 -1.250 9.083 1.00 0.00 C ATOM 366 OE1 GLN A 26 3.123 -1.245 9.758 1.00 0.00 O ATOM 367 NE2 GLN A 26 5.071 -2.197 9.147 1.00 0.00 N ATOM 0 H GLN A 26 4.296 3.470 8.334 1.00 0.00 H new ATOM 0 HA GLN A 26 4.061 1.460 6.262 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.852 1.622 9.167 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.513 0.723 8.480 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.327 -0.522 7.061 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.489 0.168 8.177 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.898 -2.140 8.553 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.959 -2.981 9.790 1.00 0.00 H new ATOM 376 N VAL A 27 1.676 1.527 5.607 1.00 0.00 N ATOM 377 CA VAL A 27 0.340 1.706 5.062 1.00 0.00 C ATOM 378 C VAL A 27 -0.175 0.364 4.538 1.00 0.00 C ATOM 379 O VAL A 27 0.612 -0.530 4.231 1.00 0.00 O ATOM 380 CB VAL A 27 0.354 2.801 3.993 1.00 0.00 C ATOM 381 CG1 VAL A 27 0.949 4.098 4.544 1.00 0.00 C ATOM 382 CG2 VAL A 27 1.108 2.338 2.745 1.00 0.00 C ATOM 0 H VAL A 27 2.220 0.784 5.168 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.349 2.038 5.838 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.678 3.002 3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.947 4.859 3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.352 4.442 5.389 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.973 3.918 4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.103 3.134 2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.137 2.096 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.622 1.454 2.333 1.00 0.00 H new ATOM 392 N LYS A 28 -1.493 0.266 4.452 1.00 0.00 N ATOM 393 CA LYS A 28 -2.124 -0.952 3.970 1.00 0.00 C ATOM 394 C LYS A 28 -2.474 -0.788 2.490 1.00 0.00 C ATOM 395 O LYS A 28 -3.071 0.214 2.097 1.00 0.00 O ATOM 396 CB LYS A 28 -3.321 -1.319 4.849 1.00 0.00 C ATOM 397 CG LYS A 28 -2.890 -2.200 6.022 1.00 0.00 C ATOM 398 CD LYS A 28 -4.100 -2.648 6.846 1.00 0.00 C ATOM 399 CE LYS A 28 -4.509 -1.569 7.850 1.00 0.00 C ATOM 400 NZ LYS A 28 -5.878 -1.819 8.350 1.00 0.00 N ATOM 0 H LYS A 28 -2.142 1.010 4.708 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.435 -1.793 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.792 -0.411 5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.068 -1.842 4.252 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.357 -3.074 5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.196 -1.651 6.658 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.936 -2.867 6.182 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.863 -3.571 7.375 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.808 -1.556 8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.461 -0.588 7.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.469 -0.981 8.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.284 -2.638 7.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.845 -2.013 9.371 1.00 0.00 H new ATOM 413 N VAL A 29 -2.090 -1.787 1.709 1.00 0.00 N ATOM 414 CA VAL A 29 -2.356 -1.767 0.281 1.00 0.00 C ATOM 415 C VAL A 29 -2.993 -3.094 -0.133 1.00 0.00 C ATOM 416 O VAL A 29 -2.527 -4.161 0.263 1.00 0.00 O ATOM 417 CB VAL A 29 -1.070 -1.455 -0.486 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.600 -0.025 -0.212 1.00 0.00 C ATOM 419 CG2 VAL A 29 0.028 -2.466 -0.150 1.00 0.00 C ATOM 0 H VAL A 29 -1.596 -2.616 2.039 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.065 -0.976 0.035 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.288 -1.538 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.316 0.170 -0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.372 0.678 -0.525 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.409 0.097 0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.931 -2.221 -0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.241 -2.430 0.918 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.305 -3.468 -0.420 1.00 0.00 H new ATOM 429 N ARG A 30 -4.049 -2.985 -0.926 1.00 0.00 N ATOM 430 CA ARG A 30 -4.754 -4.164 -1.399 1.00 0.00 C ATOM 431 C ARG A 30 -4.324 -4.503 -2.828 1.00 0.00 C ATOM 432 O ARG A 30 -4.039 -3.609 -3.622 1.00 0.00 O ATOM 433 CB ARG A 30 -6.269 -3.948 -1.368 1.00 0.00 C ATOM 434 CG ARG A 30 -7.007 -5.163 -1.937 1.00 0.00 C ATOM 435 CD ARG A 30 -8.434 -5.242 -1.391 1.00 0.00 C ATOM 436 NE ARG A 30 -9.408 -5.060 -2.491 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.677 -4.634 -2.315 1.00 0.00 C ATOM 438 NH1 ARG A 30 -11.136 -4.341 -1.080 1.00 0.00 N ATOM 439 NH2 ARG A 30 -11.461 -4.508 -3.369 1.00 0.00 N ATOM 0 H ARG A 30 -4.433 -2.098 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.501 -4.990 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.594 -3.768 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.525 -3.059 -1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.033 -5.101 -3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.465 -6.074 -1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.594 -6.206 -0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.584 -4.476 -0.631 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.101 -5.269 -3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.523 -4.441 -0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.096 -4.020 -0.956 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.106 -4.731 -4.299 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.422 -4.187 -3.254 1.00 0.00 H new ATOM 452 N ILE A 31 -4.290 -5.798 -3.110 1.00 0.00 N ATOM 453 CA ILE A 31 -3.898 -6.265 -4.429 1.00 0.00 C ATOM 454 C ILE A 31 -4.969 -5.864 -5.446 1.00 0.00 C ATOM 455 O ILE A 31 -6.126 -6.257 -5.322 1.00 0.00 O ATOM 456 CB ILE A 31 -3.610 -7.768 -4.400 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.453 -8.086 -3.452 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.361 -8.305 -5.811 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.871 -9.471 -3.744 1.00 0.00 C ATOM 0 H ILE A 31 -4.527 -6.537 -2.448 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.968 -5.790 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.492 -8.278 -4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.674 -7.331 -3.557 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.801 -8.044 -2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.159 -9.375 -5.763 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.242 -8.130 -6.428 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.504 -7.793 -6.249 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.050 -9.673 -3.056 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.646 -10.226 -3.615 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.502 -9.502 -4.769 1.00 0.00 H new ATOM 471 N LEU A 32 -4.541 -5.085 -6.430 1.00 0.00 N ATOM 472 CA LEU A 32 -5.447 -4.626 -7.468 1.00 0.00 C ATOM 473 C LEU A 32 -5.750 -5.781 -8.423 1.00 0.00 C ATOM 474 O LEU A 32 -6.871 -5.909 -8.915 1.00 0.00 O ATOM 475 CB LEU A 32 -4.883 -3.386 -8.163 1.00 0.00 C ATOM 476 CG LEU A 32 -4.908 -2.090 -7.348 1.00 0.00 C ATOM 477 CD1 LEU A 32 -3.635 -1.273 -7.578 1.00 0.00 C ATOM 478 CD2 LEU A 32 -6.171 -1.280 -7.646 1.00 0.00 C ATOM 0 H LEU A 32 -3.579 -4.761 -6.529 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.397 -4.315 -7.033 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.852 -3.592 -8.449 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.443 -3.224 -9.084 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.935 -2.352 -6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.678 -0.358 -6.988 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.767 -1.859 -7.276 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.551 -1.019 -8.635 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.164 -0.365 -7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.199 -1.027 -8.706 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.051 -1.871 -7.390 1.00 0.00 H new ATOM 490 N GLU A 33 -4.731 -6.596 -8.658 1.00 0.00 N ATOM 491 CA GLU A 33 -4.874 -7.736 -9.545 1.00 0.00 C ATOM 492 C GLU A 33 -3.792 -8.777 -9.249 1.00 0.00 C ATOM 493 O GLU A 33 -2.845 -8.502 -8.514 1.00 0.00 O ATOM 494 CB GLU A 33 -4.829 -7.301 -11.011 1.00 0.00 C ATOM 495 CG GLU A 33 -5.975 -7.931 -11.806 1.00 0.00 C ATOM 496 CD GLU A 33 -5.650 -7.965 -13.301 1.00 0.00 C ATOM 497 OE1 GLU A 33 -5.924 -6.990 -14.017 1.00 0.00 O ATOM 498 OE2 GLU A 33 -5.094 -9.053 -13.713 1.00 0.00 O ATOM 0 H GLU A 33 -3.803 -6.488 -8.249 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.848 -8.191 -9.366 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.892 -6.215 -11.074 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.875 -7.590 -11.451 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.158 -8.944 -11.447 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.891 -7.364 -11.642 1.00 0.00 H new ATOM 506 N GLY A 34 -3.969 -9.952 -9.839 1.00 0.00 N ATOM 507 CA GLY A 34 -3.019 -11.035 -9.647 1.00 0.00 C ATOM 508 C GLY A 34 -3.694 -12.249 -9.006 1.00 0.00 C ATOM 509 O GLY A 34 -3.317 -12.668 -7.913 1.00 0.00 O ATOM 0 H GLY A 34 -4.755 -10.177 -10.449 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.587 -11.319 -10.607 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.198 -10.696 -9.016 1.00 0.00 H new ATOM 513 N ARG A 35 -4.681 -12.780 -9.713 1.00 0.00 N ATOM 514 CA ARG A 35 -5.411 -13.938 -9.227 1.00 0.00 C ATOM 515 C ARG A 35 -6.245 -13.562 -8.000 1.00 0.00 C ATOM 516 O ARG A 35 -7.466 -13.449 -8.086 1.00 0.00 O ATOM 517 CB ARG A 35 -4.458 -15.076 -8.858 1.00 0.00 C ATOM 518 CG ARG A 35 -4.894 -16.389 -9.512 1.00 0.00 C ATOM 519 CD ARG A 35 -3.692 -17.305 -9.756 1.00 0.00 C ATOM 520 NE ARG A 35 -3.649 -18.369 -8.729 1.00 0.00 N ATOM 521 CZ ARG A 35 -4.565 -19.355 -8.621 1.00 0.00 C ATOM 522 NH1 ARG A 35 -5.606 -19.421 -9.479 1.00 0.00 N ATOM 523 NH2 ARG A 35 -4.429 -20.253 -7.665 1.00 0.00 N ATOM 0 H ARG A 35 -4.992 -12.429 -10.619 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.068 -14.276 -10.028 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.446 -14.825 -9.176 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.431 -15.196 -7.775 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.618 -16.895 -8.873 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.395 -16.180 -10.457 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.759 -17.749 -10.749 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.770 -16.724 -9.728 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.879 -18.357 -8.060 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.705 -18.723 -10.216 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.293 -20.169 -9.390 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.640 -20.196 -7.021 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.112 -21.004 -7.570 1.00 0.00 H new ATOM 536 N ASP A 36 -5.551 -13.378 -6.886 1.00 0.00 N ATOM 537 CA ASP A 36 -6.211 -13.017 -5.644 1.00 0.00 C ATOM 538 C ASP A 36 -7.006 -11.725 -5.850 1.00 0.00 C ATOM 539 O ASP A 36 -8.182 -11.653 -5.497 1.00 0.00 O ATOM 540 CB ASP A 36 -5.191 -12.772 -4.530 1.00 0.00 C ATOM 541 CG ASP A 36 -5.263 -13.757 -3.360 1.00 0.00 C ATOM 542 OD1 ASP A 36 -5.465 -14.964 -3.554 1.00 0.00 O ATOM 543 OD2 ASP A 36 -5.098 -13.231 -2.194 1.00 0.00 O ATOM 0 H ASP A 36 -4.538 -13.472 -6.818 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.867 -13.840 -5.359 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.190 -12.813 -4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.332 -11.762 -4.145 1.00 0.00 H new ATOM 549 N LYS A 37 -6.331 -10.738 -6.420 1.00 0.00 N ATOM 550 CA LYS A 37 -6.960 -9.453 -6.677 1.00 0.00 C ATOM 551 C LYS A 37 -7.979 -9.159 -5.575 1.00 0.00 C ATOM 552 O LYS A 37 -9.154 -9.497 -5.706 1.00 0.00 O ATOM 553 CB LYS A 37 -7.552 -9.419 -8.087 1.00 0.00 C ATOM 554 CG LYS A 37 -8.839 -10.242 -8.162 1.00 0.00 C ATOM 555 CD LYS A 37 -9.105 -10.717 -9.592 1.00 0.00 C ATOM 556 CE LYS A 37 -10.287 -9.966 -10.208 1.00 0.00 C ATOM 557 NZ LYS A 37 -10.972 -10.812 -11.212 1.00 0.00 N ATOM 0 H LYS A 37 -5.355 -10.802 -6.711 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.219 -8.654 -6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.758 -8.388 -8.374 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.825 -9.809 -8.800 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.763 -11.103 -7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.679 -9.642 -7.812 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.215 -10.564 -10.202 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.310 -11.788 -9.591 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.990 -9.678 -9.426 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.937 -9.046 -10.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.772 -10.287 -11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.303 -11.066 -11.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.323 -11.678 -10.755 1.00 0.00 H new ATOM 570 N GLY A 38 -7.492 -8.534 -4.514 1.00 0.00 N ATOM 571 CA GLY A 38 -8.347 -8.191 -3.390 1.00 0.00 C ATOM 572 C GLY A 38 -7.745 -8.685 -2.072 1.00 0.00 C ATOM 573 O GLY A 38 -8.459 -9.203 -1.216 1.00 0.00 O ATOM 0 H GLY A 38 -6.516 -8.256 -4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.484 -7.110 -3.349 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.334 -8.632 -3.531 1.00 0.00 H new ATOM 577 N ARG A 39 -6.437 -8.507 -1.953 1.00 0.00 N ATOM 578 CA ARG A 39 -5.731 -8.929 -0.756 1.00 0.00 C ATOM 579 C ARG A 39 -5.097 -7.723 -0.060 1.00 0.00 C ATOM 580 O ARG A 39 -4.160 -7.122 -0.583 1.00 0.00 O ATOM 581 CB ARG A 39 -4.639 -9.948 -1.090 1.00 0.00 C ATOM 582 CG ARG A 39 -3.805 -10.284 0.149 1.00 0.00 C ATOM 583 CD ARG A 39 -3.571 -11.792 0.260 1.00 0.00 C ATOM 584 NE ARG A 39 -3.202 -12.146 1.649 1.00 0.00 N ATOM 585 CZ ARG A 39 -3.216 -13.404 2.138 1.00 0.00 C ATOM 586 NH1 ARG A 39 -3.581 -14.441 1.354 1.00 0.00 N ATOM 587 NH2 ARG A 39 -2.867 -13.605 3.395 1.00 0.00 N ATOM 0 H ARG A 39 -5.848 -8.076 -2.666 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.457 -9.396 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.093 -10.857 -1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.992 -9.550 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.847 -9.767 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.314 -9.925 1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.472 -12.331 -0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.779 -12.097 -0.424 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.920 -11.392 2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.849 -14.277 0.384 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.589 -15.388 1.732 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.592 -12.816 3.980 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.872 -14.549 3.781 1.00 0.00 H new ATOM 600 N VAL A 40 -5.634 -7.404 1.109 1.00 0.00 N ATOM 601 CA VAL A 40 -5.133 -6.280 1.881 1.00 0.00 C ATOM 602 C VAL A 40 -3.914 -6.726 2.690 1.00 0.00 C ATOM 603 O VAL A 40 -3.972 -7.724 3.407 1.00 0.00 O ATOM 604 CB VAL A 40 -6.252 -5.703 2.752 1.00 0.00 C ATOM 605 CG1 VAL A 40 -6.916 -6.800 3.588 1.00 0.00 C ATOM 606 CG2 VAL A 40 -5.726 -4.577 3.644 1.00 0.00 C ATOM 0 H VAL A 40 -6.411 -7.905 1.540 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.808 -5.477 1.220 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.009 -5.281 2.091 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.707 -6.364 4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.342 -7.554 2.926 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -6.172 -7.264 4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.541 -4.184 4.253 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.941 -4.964 4.294 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.321 -3.779 3.022 1.00 0.00 H new ATOM 616 N ILE A 41 -2.839 -5.965 2.550 1.00 0.00 N ATOM 617 CA ILE A 41 -1.608 -6.270 3.259 1.00 0.00 C ATOM 618 C ILE A 41 -1.045 -4.984 3.870 1.00 0.00 C ATOM 619 O ILE A 41 -1.531 -3.892 3.582 1.00 0.00 O ATOM 620 CB ILE A 41 -0.625 -6.995 2.339 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.217 -6.108 1.162 1.00 0.00 C ATOM 622 CG2 ILE A 41 -1.196 -8.337 1.875 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.030 -6.658 0.466 1.00 0.00 C ATOM 0 H ILE A 41 -2.795 -5.137 1.956 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.803 -6.957 4.083 1.00 0.00 H new ATOM 0 HB ILE A 41 0.280 -7.209 2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.038 -6.045 0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.023 -5.095 1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.477 -8.832 1.222 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.393 -8.968 2.742 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.125 -8.168 1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.298 -6.008 -0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.856 -6.697 1.176 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.825 -7.661 0.092 1.00 0.00 H new ATOM 635 N ARG A 42 -0.027 -5.158 4.701 1.00 0.00 N ATOM 636 CA ARG A 42 0.607 -4.026 5.353 1.00 0.00 C ATOM 637 C ARG A 42 2.019 -3.818 4.802 1.00 0.00 C ATOM 638 O ARG A 42 2.956 -4.506 5.207 1.00 0.00 O ATOM 639 CB ARG A 42 0.684 -4.235 6.867 1.00 0.00 C ATOM 640 CG ARG A 42 1.131 -5.659 7.202 1.00 0.00 C ATOM 641 CD ARG A 42 -0.073 -6.560 7.485 1.00 0.00 C ATOM 642 NE ARG A 42 0.124 -7.281 8.762 1.00 0.00 N ATOM 643 CZ ARG A 42 0.875 -8.396 8.894 1.00 0.00 C ATOM 644 NH1 ARG A 42 1.508 -8.926 7.825 1.00 0.00 N ATOM 645 NH2 ARG A 42 0.982 -8.958 10.083 1.00 0.00 N ATOM 0 H ARG A 42 0.374 -6.066 4.937 1.00 0.00 H new ATOM 0 HA ARG A 42 0.000 -3.144 5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.382 -3.519 7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.291 -4.041 7.314 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.708 -6.067 6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.789 -5.642 8.071 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.983 -5.961 7.532 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.203 -7.273 6.671 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.336 -6.913 9.595 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.421 -8.484 6.910 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.073 -9.768 7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.502 -8.550 10.885 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.545 -9.800 10.200 1.00 0.00 H new ATOM 658 N ARG A 43 2.128 -2.867 3.886 1.00 0.00 N ATOM 659 CA ARG A 43 3.410 -2.560 3.275 1.00 0.00 C ATOM 660 C ARG A 43 4.037 -1.334 3.943 1.00 0.00 C ATOM 661 O ARG A 43 3.339 -0.371 4.260 1.00 0.00 O ATOM 662 CB ARG A 43 3.256 -2.292 1.777 1.00 0.00 C ATOM 663 CG ARG A 43 4.561 -2.581 1.031 1.00 0.00 C ATOM 664 CD ARG A 43 4.746 -4.084 0.812 1.00 0.00 C ATOM 665 NE ARG A 43 5.812 -4.598 1.702 1.00 0.00 N ATOM 666 CZ ARG A 43 6.215 -5.885 1.735 1.00 0.00 C ATOM 667 NH1 ARG A 43 5.643 -6.804 0.926 1.00 0.00 N ATOM 668 NH2 ARG A 43 7.177 -6.234 2.569 1.00 0.00 N ATOM 0 H ARG A 43 1.349 -2.299 3.552 1.00 0.00 H new ATOM 0 HA ARG A 43 4.058 -3.425 3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.457 -2.913 1.373 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.964 -1.254 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.556 -2.068 0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.404 -2.186 1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.811 -4.607 1.012 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.004 -4.279 -0.229 1.00 0.00 H new ATOM 0 HE ARG A 43 6.270 -3.937 2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.901 -6.527 0.284 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.954 -7.775 0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.604 -5.535 3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.493 -7.203 2.606 1.00 0.00 H new ATOM 681 N ASN A 44 5.345 -1.409 4.136 1.00 0.00 N ATOM 682 CA ASN A 44 6.073 -0.317 4.761 1.00 0.00 C ATOM 683 C ASN A 44 6.783 0.500 3.680 1.00 0.00 C ATOM 684 O ASN A 44 7.641 -0.019 2.967 1.00 0.00 O ATOM 685 CB ASN A 44 7.134 -0.844 5.728 1.00 0.00 C ATOM 686 CG ASN A 44 8.184 -1.676 4.990 1.00 0.00 C ATOM 687 OD1 ASN A 44 7.919 -2.301 3.975 1.00 0.00 O ATOM 688 ND2 ASN A 44 9.389 -1.650 5.552 1.00 0.00 N ATOM 0 H ASN A 44 5.920 -2.209 3.871 1.00 0.00 H new ATOM 0 HA ASN A 44 5.357 0.295 5.310 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.617 -0.008 6.234 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.659 -1.452 6.498 1.00 0.00 H new ATOM 0 HD21 ASN A 44 10.158 -2.173 5.134 1.00 0.00 H new ATOM 0 HD22 ASN A 44 9.544 -1.107 6.401 1.00 0.00 H new ATOM 695 N VAL A 45 6.400 1.765 3.591 1.00 0.00 N ATOM 696 CA VAL A 45 6.990 2.659 2.610 1.00 0.00 C ATOM 697 C VAL A 45 7.492 3.922 3.313 1.00 0.00 C ATOM 698 O VAL A 45 6.935 4.335 4.330 1.00 0.00 O ATOM 699 CB VAL A 45 5.980 2.956 1.499 1.00 0.00 C ATOM 700 CG1 VAL A 45 6.648 3.682 0.330 1.00 0.00 C ATOM 701 CG2 VAL A 45 5.292 1.674 1.027 1.00 0.00 C ATOM 0 H VAL A 45 5.688 2.192 4.183 1.00 0.00 H new ATOM 0 HA VAL A 45 7.850 2.188 2.133 1.00 0.00 H new ATOM 0 HB VAL A 45 5.215 3.615 1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.908 3.881 -0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.069 4.624 0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.443 3.059 -0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.579 1.913 0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.040 0.980 0.643 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.766 1.214 1.864 1.00 0.00 H new ATOM 711 N ARG A 46 8.540 4.500 2.745 1.00 0.00 N ATOM 712 CA ARG A 46 9.124 5.708 3.304 1.00 0.00 C ATOM 713 C ARG A 46 8.485 6.947 2.675 1.00 0.00 C ATOM 714 O ARG A 46 8.395 7.051 1.452 1.00 0.00 O ATOM 715 CB ARG A 46 10.635 5.747 3.071 1.00 0.00 C ATOM 716 CG ARG A 46 11.254 4.358 3.246 1.00 0.00 C ATOM 717 CD ARG A 46 12.730 4.461 3.634 1.00 0.00 C ATOM 718 NE ARG A 46 12.941 3.882 4.980 1.00 0.00 N ATOM 719 CZ ARG A 46 14.104 3.956 5.662 1.00 0.00 C ATOM 720 NH1 ARG A 46 15.172 4.586 5.129 1.00 0.00 N ATOM 721 NH2 ARG A 46 14.180 3.403 6.858 1.00 0.00 N ATOM 0 H ARG A 46 9.000 4.154 1.903 1.00 0.00 H new ATOM 0 HA ARG A 46 8.933 5.703 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.842 6.117 2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.096 6.445 3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.710 3.808 4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.156 3.793 2.319 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.344 3.936 2.903 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.045 5.504 3.624 1.00 0.00 H new ATOM 0 HE ARG A 46 12.159 3.397 5.420 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.104 5.011 4.204 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.047 4.637 5.651 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.368 2.929 7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.051 3.450 7.387 1.00 0.00 H new ATOM 734 N GLY A 47 8.057 7.856 3.538 1.00 0.00 N ATOM 735 CA GLY A 47 7.429 9.085 3.083 1.00 0.00 C ATOM 736 C GLY A 47 5.918 9.046 3.314 1.00 0.00 C ATOM 737 O GLY A 47 5.381 8.037 3.771 1.00 0.00 O ATOM 0 H GLY A 47 8.133 7.766 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.860 9.935 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.635 9.232 2.023 1.00 0.00 H new ATOM 741 N PRO A 48 5.256 10.187 2.981 1.00 0.00 N ATOM 742 CA PRO A 48 3.816 10.293 3.148 1.00 0.00 C ATOM 743 C PRO A 48 3.079 9.507 2.062 1.00 0.00 C ATOM 744 O PRO A 48 3.541 9.427 0.925 1.00 0.00 O ATOM 745 CB PRO A 48 3.524 11.784 3.104 1.00 0.00 C ATOM 746 CG PRO A 48 4.738 12.427 2.452 1.00 0.00 C ATOM 747 CD PRO A 48 5.858 11.400 2.438 1.00 0.00 C ATOM 0 HA PRO A 48 3.468 9.860 4.086 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.619 11.988 2.532 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.363 12.180 4.107 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.501 12.748 1.437 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.042 13.316 3.005 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.233 11.238 1.428 1.00 0.00 H new ATOM 0 HD3 PRO A 48 6.703 11.728 3.043 1.00 0.00 H new ATOM 755 N VAL A 49 1.944 8.945 2.452 1.00 0.00 N ATOM 756 CA VAL A 49 1.138 8.167 1.526 1.00 0.00 C ATOM 757 C VAL A 49 -0.252 8.798 1.412 1.00 0.00 C ATOM 758 O VAL A 49 -0.655 9.579 2.272 1.00 0.00 O ATOM 759 CB VAL A 49 1.096 6.704 1.970 1.00 0.00 C ATOM 760 CG1 VAL A 49 -0.282 6.091 1.709 1.00 0.00 C ATOM 761 CG2 VAL A 49 2.196 5.891 1.286 1.00 0.00 C ATOM 0 H VAL A 49 1.564 9.013 3.396 1.00 0.00 H new ATOM 0 HA VAL A 49 1.582 8.178 0.531 1.00 0.00 H new ATOM 0 HB VAL A 49 1.278 6.675 3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.285 5.050 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.038 6.646 2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.506 6.139 0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.143 4.855 1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.060 5.932 0.205 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.170 6.306 1.545 1.00 0.00 H new ATOM 771 N ARG A 50 -0.946 8.435 0.343 1.00 0.00 N ATOM 772 CA ARG A 50 -2.281 8.956 0.106 1.00 0.00 C ATOM 773 C ARG A 50 -3.155 7.891 -0.561 1.00 0.00 C ATOM 774 O ARG A 50 -2.759 7.296 -1.562 1.00 0.00 O ATOM 775 CB ARG A 50 -2.238 10.201 -0.782 1.00 0.00 C ATOM 776 CG ARG A 50 -1.117 11.146 -0.346 1.00 0.00 C ATOM 777 CD ARG A 50 -0.829 12.191 -1.426 1.00 0.00 C ATOM 778 NE ARG A 50 0.416 12.922 -1.105 1.00 0.00 N ATOM 779 CZ ARG A 50 0.498 13.908 -0.186 1.00 0.00 C ATOM 780 NH1 ARG A 50 -0.594 14.290 0.509 1.00 0.00 N ATOM 781 NH2 ARG A 50 1.662 14.495 0.021 1.00 0.00 N ATOM 0 H ARG A 50 -0.609 7.786 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.707 9.228 1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.087 9.906 -1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -3.195 10.720 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.397 11.645 0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.213 10.573 -0.139 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.735 11.705 -2.397 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.662 12.890 -1.498 1.00 0.00 H new ATOM 0 HE ARG A 50 1.265 12.666 -1.609 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.490 13.833 0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.523 15.036 1.201 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.482 14.202 -0.510 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.741 15.242 0.712 1.00 0.00 H new ATOM 794 N VAL A 51 -4.327 7.685 0.020 1.00 0.00 N ATOM 795 CA VAL A 51 -5.261 6.703 -0.506 1.00 0.00 C ATOM 796 C VAL A 51 -5.276 6.787 -2.033 1.00 0.00 C ATOM 797 O VAL A 51 -5.451 7.866 -2.598 1.00 0.00 O ATOM 798 CB VAL A 51 -6.643 6.907 0.118 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.676 5.980 -0.523 1.00 0.00 C ATOM 800 CG2 VAL A 51 -6.595 6.710 1.634 1.00 0.00 C ATOM 0 H VAL A 51 -4.652 8.181 0.850 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.945 5.695 -0.239 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.949 7.935 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.649 6.145 -0.061 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.740 6.190 -1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.376 4.943 -0.375 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.590 6.861 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.256 5.699 1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.904 7.430 2.073 1.00 0.00 H new ATOM 810 N GLY A 52 -5.090 5.634 -2.660 1.00 0.00 N ATOM 811 CA GLY A 52 -5.080 5.564 -4.111 1.00 0.00 C ATOM 812 C GLY A 52 -3.681 5.233 -4.634 1.00 0.00 C ATOM 813 O GLY A 52 -3.523 4.837 -5.788 1.00 0.00 O ATOM 0 H GLY A 52 -4.945 4.741 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.787 4.805 -4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.412 6.515 -4.527 1.00 0.00 H new ATOM 817 N ASP A 53 -2.700 5.407 -3.760 1.00 0.00 N ATOM 818 CA ASP A 53 -1.320 5.131 -4.120 1.00 0.00 C ATOM 819 C ASP A 53 -1.209 3.698 -4.643 1.00 0.00 C ATOM 820 O ASP A 53 -1.661 2.758 -3.990 1.00 0.00 O ATOM 821 CB ASP A 53 -0.397 5.264 -2.906 1.00 0.00 C ATOM 822 CG ASP A 53 0.795 6.202 -3.100 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.886 5.774 -3.504 1.00 0.00 O ATOM 824 OD2 ASP A 53 0.568 7.439 -2.812 1.00 0.00 O ATOM 0 H ASP A 53 -2.834 5.736 -2.804 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.021 5.851 -4.882 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -0.985 5.618 -2.059 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.023 4.275 -2.643 1.00 0.00 H new ATOM 830 N ILE A 54 -0.607 3.575 -5.816 1.00 0.00 N ATOM 831 CA ILE A 54 -0.432 2.272 -6.435 1.00 0.00 C ATOM 832 C ILE A 54 1.061 1.950 -6.521 1.00 0.00 C ATOM 833 O ILE A 54 1.851 2.770 -6.986 1.00 0.00 O ATOM 834 CB ILE A 54 -1.151 2.218 -7.784 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.588 2.730 -7.660 1.00 0.00 C ATOM 836 CG2 ILE A 54 -1.095 0.810 -8.380 1.00 0.00 C ATOM 837 CD1 ILE A 54 -3.305 2.072 -6.480 1.00 0.00 C ATOM 0 H ILE A 54 -0.234 4.357 -6.355 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.892 1.495 -5.824 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.630 2.881 -8.475 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.582 3.812 -7.529 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.132 2.524 -8.582 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.614 0.800 -9.339 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -0.055 0.518 -8.527 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.576 0.108 -7.700 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.324 2.454 -6.415 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.331 0.992 -6.626 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.772 2.301 -5.557 1.00 0.00 H new ATOM 849 N LEU A 55 1.403 0.754 -6.066 1.00 0.00 N ATOM 850 CA LEU A 55 2.787 0.313 -6.086 1.00 0.00 C ATOM 851 C LEU A 55 2.855 -1.119 -6.622 1.00 0.00 C ATOM 852 O LEU A 55 2.197 -2.014 -6.097 1.00 0.00 O ATOM 853 CB LEU A 55 3.424 0.482 -4.705 1.00 0.00 C ATOM 854 CG LEU A 55 4.934 0.727 -4.688 1.00 0.00 C ATOM 855 CD1 LEU A 55 5.312 1.745 -3.610 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.701 -0.587 -4.530 1.00 0.00 C ATOM 0 H LEU A 55 0.745 0.076 -5.681 1.00 0.00 H new ATOM 0 HA LEU A 55 3.374 0.935 -6.761 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.935 1.316 -4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.215 -0.412 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 55 5.222 1.154 -5.649 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.391 1.901 -3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 55 4.807 2.690 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.008 1.370 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.772 -0.384 -4.521 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.414 -1.065 -3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.464 -1.249 -5.363 1.00 0.00 H new ATOM 868 N ILE A 56 3.657 -1.289 -7.663 1.00 0.00 N ATOM 869 CA ILE A 56 3.819 -2.597 -8.277 1.00 0.00 C ATOM 870 C ILE A 56 4.675 -3.480 -7.367 1.00 0.00 C ATOM 871 O ILE A 56 5.688 -3.029 -6.833 1.00 0.00 O ATOM 872 CB ILE A 56 4.373 -2.456 -9.697 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.493 -1.531 -10.540 1.00 0.00 C ATOM 874 CG2 ILE A 56 4.555 -3.828 -10.352 1.00 0.00 C ATOM 875 CD1 ILE A 56 2.458 -2.331 -11.333 1.00 0.00 C ATOM 0 H ILE A 56 4.201 -0.544 -8.097 1.00 0.00 H new ATOM 0 HA ILE A 56 2.853 -3.091 -8.384 1.00 0.00 H new ATOM 0 HB ILE A 56 5.358 -1.994 -9.635 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.986 -0.816 -9.892 1.00 0.00 H new ATOM 0 HG13 ILE A 56 4.116 -0.956 -11.225 1.00 0.00 H new ATOM 0 HG21 ILE A 56 4.950 -3.700 -11.360 1.00 0.00 H new ATOM 0 HG22 ILE A 56 5.252 -4.423 -9.762 1.00 0.00 H new ATOM 0 HG23 ILE A 56 3.593 -4.338 -10.401 1.00 0.00 H new ATOM 0 HD11 ILE A 56 1.846 -1.649 -11.923 1.00 0.00 H new ATOM 0 HD12 ILE A 56 2.968 -3.028 -11.997 1.00 0.00 H new ATOM 0 HD13 ILE A 56 1.821 -2.886 -10.644 1.00 0.00 H new