USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=2 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 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.37 K(o=-1.4,f=-8.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -2.34 K(o=-2.3,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.682 -6.716 -9.876 1.00 0.00 N ATOM 81 CA TYR A 7 1.310 -6.453 -9.476 1.00 0.00 C ATOM 82 C TYR A 7 1.222 -5.190 -8.617 1.00 0.00 C ATOM 83 O TYR A 7 1.787 -5.136 -7.526 1.00 0.00 O ATOM 84 CB TYR A 7 0.877 -7.657 -8.637 1.00 0.00 C ATOM 85 CG TYR A 7 1.815 -7.972 -7.470 1.00 0.00 C ATOM 86 CD1 TYR A 7 1.609 -7.382 -6.240 1.00 0.00 C ATOM 87 CD2 TYR A 7 2.867 -8.848 -7.648 1.00 0.00 C ATOM 88 CE1 TYR A 7 2.492 -7.679 -5.142 1.00 0.00 C ATOM 89 CE2 TYR A 7 3.750 -9.145 -6.550 1.00 0.00 C ATOM 90 CZ TYR A 7 3.519 -8.545 -5.351 1.00 0.00 C ATOM 91 OH TYR A 7 4.352 -8.826 -4.314 1.00 0.00 O ATOM 0 HA TYR A 7 0.677 -6.304 -10.351 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.124 -7.473 -8.246 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.811 -8.532 -9.283 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.785 -6.697 -6.101 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.028 -9.310 -8.611 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.342 -7.224 -4.174 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.577 -9.828 -6.675 1.00 0.00 H new ATOM 0 HH TYR A 7 5.038 -9.460 -4.608 1.00 0.00 H new ATOM 101 N PRO A 8 0.490 -4.178 -9.156 1.00 0.00 N ATOM 102 CA PRO A 8 0.320 -2.919 -8.451 1.00 0.00 C ATOM 103 C PRO A 8 -0.671 -3.067 -7.294 1.00 0.00 C ATOM 104 O PRO A 8 -1.592 -3.880 -7.362 1.00 0.00 O ATOM 105 CB PRO A 8 -0.146 -1.935 -9.510 1.00 0.00 C ATOM 106 CG PRO A 8 -0.666 -2.778 -10.663 1.00 0.00 C ATOM 107 CD PRO A 8 -0.194 -4.207 -10.445 1.00 0.00 C ATOM 0 HA PRO A 8 1.241 -2.572 -7.982 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.927 -1.283 -9.120 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.673 -1.293 -9.834 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.754 -2.738 -10.705 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.296 -2.394 -11.614 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.032 -4.904 -10.433 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.476 -4.529 -11.242 1.00 0.00 H new ATOM 115 N ALA A 9 -0.448 -2.270 -6.260 1.00 0.00 N ATOM 116 CA ALA A 9 -1.310 -2.302 -5.091 1.00 0.00 C ATOM 117 C ALA A 9 -1.758 -0.878 -4.754 1.00 0.00 C ATOM 118 O ALA A 9 -0.942 0.042 -4.721 1.00 0.00 O ATOM 119 CB ALA A 9 -0.571 -2.970 -3.930 1.00 0.00 C ATOM 0 H ALA A 9 0.317 -1.598 -6.207 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.205 -2.891 -5.290 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.218 -2.994 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.300 -3.988 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.332 -2.404 -3.700 1.00 0.00 H new ATOM 125 N GLU A 10 -3.053 -0.742 -4.512 1.00 0.00 N ATOM 126 CA GLU A 10 -3.620 0.554 -4.178 1.00 0.00 C ATOM 127 C GLU A 10 -3.890 0.645 -2.675 1.00 0.00 C ATOM 128 O GLU A 10 -4.430 -0.287 -2.081 1.00 0.00 O ATOM 129 CB GLU A 10 -4.895 0.818 -4.981 1.00 0.00 C ATOM 130 CG GLU A 10 -5.159 2.320 -5.114 1.00 0.00 C ATOM 131 CD GLU A 10 -6.620 2.649 -4.802 1.00 0.00 C ATOM 132 OE1 GLU A 10 -7.000 2.728 -3.625 1.00 0.00 O ATOM 133 OE2 GLU A 10 -7.371 2.827 -5.836 1.00 0.00 O ATOM 0 H GLU A 10 -3.726 -1.508 -4.540 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.896 1.324 -4.444 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.804 0.372 -5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.743 0.338 -4.492 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.506 2.869 -4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.917 2.647 -6.125 1.00 0.00 H new ATOM 141 N VAL A 11 -3.502 1.775 -2.103 1.00 0.00 N ATOM 142 CA VAL A 11 -3.696 1.999 -0.681 1.00 0.00 C ATOM 143 C VAL A 11 -5.188 1.916 -0.354 1.00 0.00 C ATOM 144 O VAL A 11 -6.003 2.588 -0.984 1.00 0.00 O ATOM 145 CB VAL A 11 -3.067 3.333 -0.271 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.293 3.611 1.217 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.577 3.366 -0.615 1.00 0.00 C ATOM 0 H VAL A 11 -3.054 2.546 -2.599 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.193 1.225 -0.101 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.559 4.123 -0.838 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.836 4.564 1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.363 3.652 1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.841 2.815 1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.155 4.325 -0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.064 2.562 -0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.449 3.235 -1.690 1.00 0.00 H new ATOM 157 N ILE A 12 -5.501 1.086 0.630 1.00 0.00 N ATOM 158 CA ILE A 12 -6.881 0.906 1.047 1.00 0.00 C ATOM 159 C ILE A 12 -7.131 1.711 2.324 1.00 0.00 C ATOM 160 O ILE A 12 -8.203 2.289 2.497 1.00 0.00 O ATOM 161 CB ILE A 12 -7.210 -0.582 1.184 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.102 -1.322 1.937 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.491 -1.209 -0.183 1.00 0.00 C ATOM 164 CD1 ILE A 12 -6.682 -2.439 2.806 1.00 0.00 C ATOM 0 H ILE A 12 -4.822 0.531 1.151 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.562 1.290 0.288 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.120 -0.677 1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.391 -1.742 1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.550 -0.620 2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.722 -2.267 -0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.339 -0.705 -0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.613 -1.103 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.874 -2.949 3.330 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.374 -2.013 3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.212 -3.152 2.175 1.00 0.00 H new ATOM 176 N GLU A 13 -6.125 1.723 3.185 1.00 0.00 N ATOM 177 CA GLU A 13 -6.222 2.447 4.441 1.00 0.00 C ATOM 178 C GLU A 13 -4.831 2.661 5.041 1.00 0.00 C ATOM 179 O GLU A 13 -3.969 1.789 4.943 1.00 0.00 O ATOM 180 CB GLU A 13 -7.138 1.717 5.426 1.00 0.00 C ATOM 181 CG GLU A 13 -7.202 2.454 6.765 1.00 0.00 C ATOM 182 CD GLU A 13 -8.614 2.403 7.352 1.00 0.00 C ATOM 183 OE1 GLU A 13 -8.989 1.401 7.980 1.00 0.00 O ATOM 184 OE2 GLU A 13 -9.332 3.452 7.136 1.00 0.00 O ATOM 0 H GLU A 13 -5.237 1.242 3.038 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.663 3.423 4.241 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.140 1.635 5.004 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.774 0.702 5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.497 2.006 7.465 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.899 3.492 6.628 1.00 0.00 H new ATOM 192 N ILE A 14 -4.656 3.825 5.649 1.00 0.00 N ATOM 193 CA ILE A 14 -3.384 4.163 6.264 1.00 0.00 C ATOM 194 C ILE A 14 -3.417 3.770 7.742 1.00 0.00 C ATOM 195 O ILE A 14 -4.421 3.978 8.421 1.00 0.00 O ATOM 196 CB ILE A 14 -3.050 5.638 6.027 1.00 0.00 C ATOM 197 CG1 ILE A 14 -3.130 5.986 4.540 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.689 5.995 6.627 1.00 0.00 C ATOM 199 CD1 ILE A 14 -3.459 7.467 4.340 1.00 0.00 C ATOM 0 H ILE A 14 -5.374 4.546 5.729 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.575 3.598 5.801 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.797 6.244 6.540 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.181 5.752 4.057 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.892 5.372 4.060 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.476 7.048 6.445 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.705 5.809 7.701 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.915 5.383 6.164 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.510 7.688 3.274 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.420 7.692 4.803 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.682 8.078 4.800 1.00 0.00 H new ATOM 211 N ILE A 15 -2.306 3.209 8.197 1.00 0.00 N ATOM 212 CA ILE A 15 -2.195 2.785 9.583 1.00 0.00 C ATOM 213 C ILE A 15 -1.791 3.981 10.447 1.00 0.00 C ATOM 214 O ILE A 15 -2.540 4.394 11.330 1.00 0.00 O ATOM 215 CB ILE A 15 -1.246 1.591 9.703 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.763 0.396 8.899 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.999 1.232 11.169 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.622 -0.300 8.155 1.00 0.00 C ATOM 0 H ILE A 15 -1.475 3.038 7.631 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.159 2.435 9.953 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.285 1.875 9.275 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.251 -0.313 9.568 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.516 0.732 8.186 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.321 0.380 11.226 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.554 2.084 11.682 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.945 0.975 11.645 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.017 -1.145 7.592 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.151 0.405 7.469 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.117 -0.656 8.873 1.00 0.00 H new ATOM 230 N GLY A 16 -0.607 4.503 10.162 1.00 0.00 N ATOM 231 CA GLY A 16 -0.095 5.644 10.902 1.00 0.00 C ATOM 232 C GLY A 16 1.410 5.810 10.681 1.00 0.00 C ATOM 233 O GLY A 16 1.902 5.622 9.569 1.00 0.00 O ATOM 0 H GLY A 16 0.012 4.157 9.429 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.614 6.549 10.587 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.298 5.513 11.965 1.00 0.00 H new ATOM 237 N ARG A 17 2.099 6.160 11.757 1.00 0.00 N ATOM 238 CA ARG A 17 3.538 6.353 11.695 1.00 0.00 C ATOM 239 C ARG A 17 4.264 5.106 12.202 1.00 0.00 C ATOM 240 O ARG A 17 3.635 4.188 12.728 1.00 0.00 O ATOM 241 CB ARG A 17 3.968 7.561 12.530 1.00 0.00 C ATOM 242 CG ARG A 17 5.088 8.337 11.835 1.00 0.00 C ATOM 243 CD ARG A 17 4.748 9.826 11.744 1.00 0.00 C ATOM 244 NE ARG A 17 5.990 10.622 11.624 1.00 0.00 N ATOM 245 CZ ARG A 17 6.054 11.843 11.050 1.00 0.00 C ATOM 246 NH1 ARG A 17 4.946 12.418 10.539 1.00 0.00 N ATOM 247 NH2 ARG A 17 7.218 12.465 10.997 1.00 0.00 N ATOM 0 H ARG A 17 1.687 6.315 12.677 1.00 0.00 H new ATOM 0 HA ARG A 17 3.804 6.533 10.653 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.113 8.217 12.694 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.306 7.228 13.511 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.021 8.206 12.384 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.247 7.935 10.835 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.105 10.009 10.883 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.192 10.135 12.629 1.00 0.00 H new ATOM 0 HE ARG A 17 6.851 10.224 11.998 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.051 11.930 10.584 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.003 13.340 10.107 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.051 12.023 11.386 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.284 13.388 10.567 1.00 0.00 H new ATOM 329 N VAL A 24 9.424 6.394 9.700 1.00 0.00 N ATOM 330 CA VAL A 24 8.818 5.480 8.748 1.00 0.00 C ATOM 331 C VAL A 24 7.296 5.626 8.804 1.00 0.00 C ATOM 332 O VAL A 24 6.750 6.092 9.803 1.00 0.00 O ATOM 333 CB VAL A 24 9.291 4.050 9.020 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.551 3.049 8.132 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.806 3.930 8.838 1.00 0.00 C ATOM 0 HA VAL A 24 9.131 5.724 7.733 1.00 0.00 H new ATOM 0 HB VAL A 24 9.058 3.812 10.058 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.906 2.041 8.346 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.481 3.107 8.332 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.737 3.285 7.084 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.116 2.904 9.037 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.072 4.197 7.815 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.310 4.603 9.532 1.00 0.00 H new ATOM 345 N THR A 25 6.654 5.219 7.719 1.00 0.00 N ATOM 346 CA THR A 25 5.205 5.299 7.632 1.00 0.00 C ATOM 347 C THR A 25 4.635 4.011 7.035 1.00 0.00 C ATOM 348 O THR A 25 4.867 3.709 5.866 1.00 0.00 O ATOM 349 CB THR A 25 4.848 6.551 6.829 1.00 0.00 C ATOM 350 OG1 THR A 25 5.124 7.627 7.722 1.00 0.00 O ATOM 351 CG2 THR A 25 3.346 6.666 6.561 1.00 0.00 C ATOM 0 H THR A 25 7.110 4.833 6.892 1.00 0.00 H new ATOM 0 HA THR A 25 4.754 5.390 8.620 1.00 0.00 H new ATOM 0 HB THR A 25 5.386 6.540 5.881 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.922 8.478 7.281 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.147 7.572 5.988 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.010 5.797 5.995 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.810 6.711 7.509 1.00 0.00 H new ATOM 359 N GLN A 26 3.899 3.287 7.866 1.00 0.00 N ATOM 360 CA GLN A 26 3.293 2.039 7.435 1.00 0.00 C ATOM 361 C GLN A 26 1.882 2.291 6.898 1.00 0.00 C ATOM 362 O GLN A 26 1.093 2.996 7.524 1.00 0.00 O ATOM 363 CB GLN A 26 3.272 1.017 8.573 1.00 0.00 C ATOM 364 CG GLN A 26 4.260 -0.120 8.308 1.00 0.00 C ATOM 365 CD GLN A 26 3.576 -1.282 7.585 1.00 0.00 C ATOM 366 OE1 GLN A 26 2.876 -1.109 6.601 1.00 0.00 O ATOM 367 NE2 GLN A 26 3.817 -2.473 8.126 1.00 0.00 N ATOM 0 H GLN A 26 3.709 3.541 8.835 1.00 0.00 H new ATOM 0 HA GLN A 26 3.898 1.624 6.629 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.522 1.509 9.513 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.266 0.611 8.683 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.091 0.248 7.707 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.679 -0.470 9.251 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.413 -2.547 8.951 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.406 -3.312 7.716 1.00 0.00 H new ATOM 376 N VAL A 27 1.609 1.700 5.744 1.00 0.00 N ATOM 377 CA VAL A 27 0.307 1.852 5.116 1.00 0.00 C ATOM 378 C VAL A 27 -0.148 0.500 4.562 1.00 0.00 C ATOM 379 O VAL A 27 0.679 -0.344 4.219 1.00 0.00 O ATOM 380 CB VAL A 27 0.365 2.946 4.049 1.00 0.00 C ATOM 381 CG1 VAL A 27 0.521 4.328 4.688 1.00 0.00 C ATOM 382 CG2 VAL A 27 1.489 2.676 3.046 1.00 0.00 C ATOM 0 H VAL A 27 2.266 1.115 5.228 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.435 2.170 5.848 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.579 2.933 3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.560 5.088 3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.328 4.524 5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.443 4.358 5.269 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.508 3.469 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.445 2.648 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.316 1.718 2.555 1.00 0.00 H new ATOM 392 N LYS A 28 -1.460 0.336 4.491 1.00 0.00 N ATOM 393 CA LYS A 28 -2.035 -0.898 3.985 1.00 0.00 C ATOM 394 C LYS A 28 -2.494 -0.687 2.541 1.00 0.00 C ATOM 395 O LYS A 28 -3.179 0.290 2.240 1.00 0.00 O ATOM 396 CB LYS A 28 -3.142 -1.396 4.916 1.00 0.00 C ATOM 397 CG LYS A 28 -2.581 -2.343 5.978 1.00 0.00 C ATOM 398 CD LYS A 28 -3.698 -2.897 6.864 1.00 0.00 C ATOM 399 CE LYS A 28 -3.150 -3.917 7.864 1.00 0.00 C ATOM 400 NZ LYS A 28 -2.771 -3.250 9.130 1.00 0.00 N ATOM 0 H LYS A 28 -2.142 1.038 4.776 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.285 -1.689 3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.625 -0.547 5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.908 -1.909 4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.054 -3.165 5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.852 -1.815 6.593 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.181 -2.080 7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.461 -3.365 6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.901 -4.682 8.060 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.283 -4.422 7.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.401 -3.957 9.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.039 -2.536 8.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.606 -2.788 9.543 1.00 0.00 H new ATOM 413 N VAL A 29 -2.099 -1.619 1.685 1.00 0.00 N ATOM 414 CA VAL A 29 -2.462 -1.547 0.280 1.00 0.00 C ATOM 415 C VAL A 29 -3.010 -2.902 -0.171 1.00 0.00 C ATOM 416 O VAL A 29 -2.657 -3.937 0.393 1.00 0.00 O ATOM 417 CB VAL A 29 -1.261 -1.082 -0.547 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.767 0.287 -0.075 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.134 -2.116 -0.506 1.00 0.00 C ATOM 0 H VAL A 29 -1.531 -2.428 1.938 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.251 -0.810 0.126 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.586 -0.982 -1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.087 0.594 -0.679 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.568 1.019 -0.180 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.467 0.225 0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.707 -1.761 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.188 -2.263 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.493 -3.062 -0.912 1.00 0.00 H new ATOM 429 N ARG A 30 -3.864 -2.852 -1.183 1.00 0.00 N ATOM 430 CA ARG A 30 -4.464 -4.063 -1.716 1.00 0.00 C ATOM 431 C ARG A 30 -4.025 -4.280 -3.166 1.00 0.00 C ATOM 432 O ARG A 30 -3.792 -3.319 -3.897 1.00 0.00 O ATOM 433 CB ARG A 30 -5.991 -3.993 -1.658 1.00 0.00 C ATOM 434 CG ARG A 30 -6.622 -5.215 -2.328 1.00 0.00 C ATOM 435 CD ARG A 30 -8.121 -5.292 -2.028 1.00 0.00 C ATOM 436 NE ARG A 30 -8.885 -4.588 -3.082 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.225 -4.425 -3.065 1.00 0.00 C ATOM 438 NH1 ARG A 30 -10.962 -4.916 -2.046 1.00 0.00 N ATOM 439 NH2 ARG A 30 -10.804 -3.780 -4.060 1.00 0.00 N ATOM 0 H ARG A 30 -4.155 -1.992 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.126 -4.898 -1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.317 -3.935 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.336 -3.085 -2.152 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.465 -5.165 -3.406 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.130 -6.122 -1.976 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.436 -6.334 -1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.329 -4.845 -1.056 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.367 -4.202 -3.871 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.507 -5.414 -1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.974 -4.788 -2.041 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.240 -3.413 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.815 -3.648 -4.062 1.00 0.00 H new ATOM 452 N ILE A 31 -3.925 -5.548 -3.537 1.00 0.00 N ATOM 453 CA ILE A 31 -3.519 -5.902 -4.886 1.00 0.00 C ATOM 454 C ILE A 31 -4.645 -5.555 -5.862 1.00 0.00 C ATOM 455 O ILE A 31 -5.798 -5.924 -5.641 1.00 0.00 O ATOM 456 CB ILE A 31 -3.083 -7.368 -4.947 1.00 0.00 C ATOM 457 CG1 ILE A 31 -1.942 -7.642 -3.964 1.00 0.00 C ATOM 458 CG2 ILE A 31 -2.717 -7.773 -6.376 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.389 -9.056 -4.146 1.00 0.00 C ATOM 0 H ILE A 31 -4.118 -6.342 -2.927 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.647 -5.321 -5.185 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.927 -7.988 -4.643 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.145 -6.914 -4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.300 -7.516 -2.942 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.411 -8.819 -6.391 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.582 -7.639 -7.025 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.897 -7.150 -6.732 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.580 -9.224 -3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.183 -9.782 -3.971 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.010 -9.171 -5.162 1.00 0.00 H new ATOM 471 N LEU A 32 -4.272 -4.850 -6.919 1.00 0.00 N ATOM 472 CA LEU A 32 -5.236 -4.449 -7.929 1.00 0.00 C ATOM 473 C LEU A 32 -5.403 -5.579 -8.947 1.00 0.00 C ATOM 474 O LEU A 32 -6.475 -5.743 -9.528 1.00 0.00 O ATOM 475 CB LEU A 32 -4.832 -3.113 -8.556 1.00 0.00 C ATOM 476 CG LEU A 32 -5.146 -1.863 -7.731 1.00 0.00 C ATOM 477 CD1 LEU A 32 -4.533 -0.616 -8.371 1.00 0.00 C ATOM 478 CD2 LEU A 32 -6.653 -1.713 -7.515 1.00 0.00 C ATOM 0 H LEU A 32 -3.315 -4.546 -7.098 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.213 -4.280 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.760 -3.135 -8.751 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.330 -3.022 -9.521 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.689 -1.979 -6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.771 0.258 -7.765 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.451 -0.732 -8.431 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.940 -0.484 -9.374 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.849 -0.817 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.152 -1.629 -8.480 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.033 -2.586 -6.985 1.00 0.00 H new ATOM 490 N GLU A 33 -4.328 -6.331 -9.130 1.00 0.00 N ATOM 491 CA GLU A 33 -4.341 -7.441 -10.067 1.00 0.00 C ATOM 492 C GLU A 33 -3.089 -8.302 -9.889 1.00 0.00 C ATOM 493 O GLU A 33 -2.144 -7.897 -9.213 1.00 0.00 O ATOM 494 CB GLU A 33 -4.462 -6.941 -11.508 1.00 0.00 C ATOM 495 CG GLU A 33 -5.408 -7.830 -12.319 1.00 0.00 C ATOM 496 CD GLU A 33 -5.817 -7.147 -13.626 1.00 0.00 C ATOM 497 OE1 GLU A 33 -4.994 -6.460 -14.250 1.00 0.00 O ATOM 498 OE2 GLU A 33 -7.037 -7.350 -13.989 1.00 0.00 O ATOM 0 H GLU A 33 -3.441 -6.193 -8.645 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.215 -8.058 -9.856 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.829 -5.915 -11.511 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.478 -6.929 -11.976 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.921 -8.780 -12.538 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.296 -8.055 -11.729 1.00 0.00 H new ATOM 506 N GLY A 34 -3.122 -9.474 -10.506 1.00 0.00 N ATOM 507 CA GLY A 34 -2.001 -10.395 -10.424 1.00 0.00 C ATOM 508 C GLY A 34 -2.411 -11.696 -9.732 1.00 0.00 C ATOM 509 O GLY A 34 -1.942 -11.995 -8.635 1.00 0.00 O ATOM 0 H GLY A 34 -3.908 -9.807 -11.065 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.630 -10.613 -11.426 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.182 -9.929 -9.875 1.00 0.00 H new ATOM 513 N ARG A 35 -3.283 -12.436 -10.402 1.00 0.00 N ATOM 514 CA ARG A 35 -3.761 -13.699 -9.865 1.00 0.00 C ATOM 515 C ARG A 35 -4.559 -13.462 -8.581 1.00 0.00 C ATOM 516 O ARG A 35 -5.787 -13.538 -8.586 1.00 0.00 O ATOM 517 CB ARG A 35 -2.598 -14.647 -9.566 1.00 0.00 C ATOM 518 CG ARG A 35 -2.818 -16.010 -10.225 1.00 0.00 C ATOM 519 CD ARG A 35 -2.759 -17.135 -9.190 1.00 0.00 C ATOM 520 NE ARG A 35 -3.880 -18.078 -9.404 1.00 0.00 N ATOM 521 CZ ARG A 35 -3.961 -18.935 -10.444 1.00 0.00 C ATOM 522 NH1 ARG A 35 -2.985 -18.974 -11.376 1.00 0.00 N ATOM 523 NH2 ARG A 35 -5.008 -19.733 -10.535 1.00 0.00 N ATOM 0 H ARG A 35 -3.671 -12.185 -11.311 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.403 -14.157 -10.618 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.667 -14.211 -9.927 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.495 -14.773 -8.488 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.785 -16.023 -10.727 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.059 -16.175 -10.990 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.809 -17.663 -9.268 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.810 -16.718 -8.184 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.639 -18.080 -8.723 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.179 -18.353 -11.297 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.053 -19.624 -12.159 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.740 -19.696 -9.826 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.085 -20.386 -11.314 1.00 0.00 H new ATOM 536 N ASP A 36 -3.829 -13.179 -7.512 1.00 0.00 N ATOM 537 CA ASP A 36 -4.453 -12.930 -6.224 1.00 0.00 C ATOM 538 C ASP A 36 -5.563 -11.890 -6.392 1.00 0.00 C ATOM 539 O ASP A 36 -6.722 -12.157 -6.078 1.00 0.00 O ATOM 540 CB ASP A 36 -3.440 -12.381 -5.218 1.00 0.00 C ATOM 541 CG ASP A 36 -2.190 -13.242 -5.024 1.00 0.00 C ATOM 542 OD1 ASP A 36 -1.081 -12.856 -5.420 1.00 0.00 O ATOM 543 OD2 ASP A 36 -2.392 -14.369 -4.429 1.00 0.00 O ATOM 0 H ASP A 36 -2.811 -13.117 -7.512 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.852 -13.875 -5.855 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.132 -11.387 -5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.935 -12.263 -4.254 1.00 0.00 H new ATOM 549 N LYS A 37 -5.169 -10.726 -6.888 1.00 0.00 N ATOM 550 CA LYS A 37 -6.116 -9.645 -7.102 1.00 0.00 C ATOM 551 C LYS A 37 -7.116 -9.612 -5.944 1.00 0.00 C ATOM 552 O LYS A 37 -8.167 -10.247 -6.009 1.00 0.00 O ATOM 553 CB LYS A 37 -6.772 -9.772 -8.478 1.00 0.00 C ATOM 554 CG LYS A 37 -7.724 -8.603 -8.741 1.00 0.00 C ATOM 555 CD LYS A 37 -8.917 -9.048 -9.589 1.00 0.00 C ATOM 556 CE LYS A 37 -10.092 -8.081 -9.432 1.00 0.00 C ATOM 557 NZ LYS A 37 -11.234 -8.512 -10.270 1.00 0.00 N ATOM 0 H LYS A 37 -4.207 -10.508 -7.148 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.602 -8.684 -7.107 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.003 -9.801 -9.250 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.320 -10.712 -8.538 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.078 -8.197 -7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.189 -7.802 -9.251 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.623 -9.101 -10.637 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.225 -10.051 -9.293 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.397 -8.037 -8.386 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.783 -7.075 -9.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.023 -7.845 -10.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.944 -8.531 -11.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.538 -9.463 -9.979 1.00 0.00 H new ATOM 570 N GLY A 38 -6.752 -8.865 -4.912 1.00 0.00 N ATOM 571 CA GLY A 38 -7.605 -8.741 -3.741 1.00 0.00 C ATOM 572 C GLY A 38 -6.858 -9.159 -2.473 1.00 0.00 C ATOM 573 O GLY A 38 -7.433 -9.797 -1.592 1.00 0.00 O ATOM 0 H GLY A 38 -5.879 -8.340 -4.862 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -7.947 -7.711 -3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.493 -9.361 -3.866 1.00 0.00 H new ATOM 577 N ARG A 39 -5.589 -8.782 -2.420 1.00 0.00 N ATOM 578 CA ARG A 39 -4.758 -9.110 -1.274 1.00 0.00 C ATOM 579 C ARG A 39 -4.295 -7.832 -0.571 1.00 0.00 C ATOM 580 O ARG A 39 -3.544 -7.043 -1.143 1.00 0.00 O ATOM 581 CB ARG A 39 -3.534 -9.925 -1.696 1.00 0.00 C ATOM 582 CG ARG A 39 -2.972 -10.722 -0.517 1.00 0.00 C ATOM 583 CD ARG A 39 -3.502 -12.157 -0.524 1.00 0.00 C ATOM 584 NE ARG A 39 -2.736 -12.984 0.435 1.00 0.00 N ATOM 585 CZ ARG A 39 -3.219 -14.095 1.030 1.00 0.00 C ATOM 586 NH1 ARG A 39 -4.472 -14.524 0.769 1.00 0.00 N ATOM 587 NH2 ARG A 39 -2.447 -14.757 1.872 1.00 0.00 N ATOM 0 H ARG A 39 -5.116 -8.252 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.359 -9.708 -0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.806 -10.606 -2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.766 -9.258 -2.088 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.883 -10.732 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.244 -10.234 0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.559 -12.164 -0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.421 -12.578 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.784 -12.696 0.660 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.063 -14.007 0.117 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.828 -15.365 1.224 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.501 -14.427 2.064 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.796 -15.599 2.330 1.00 0.00 H new ATOM 600 N VAL A 40 -4.760 -7.669 0.658 1.00 0.00 N ATOM 601 CA VAL A 40 -4.403 -6.501 1.445 1.00 0.00 C ATOM 602 C VAL A 40 -3.173 -6.821 2.296 1.00 0.00 C ATOM 603 O VAL A 40 -3.139 -7.839 2.986 1.00 0.00 O ATOM 604 CB VAL A 40 -5.603 -6.042 2.276 1.00 0.00 C ATOM 605 CG1 VAL A 40 -6.859 -5.929 1.410 1.00 0.00 C ATOM 606 CG2 VAL A 40 -5.837 -6.980 3.463 1.00 0.00 C ATOM 0 H VAL A 40 -5.381 -8.327 1.129 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.139 -5.668 0.793 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.379 -5.051 2.670 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.697 -5.601 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -6.688 -5.204 0.614 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.088 -6.901 0.973 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.695 -6.632 4.038 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.030 -7.989 3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.953 -6.988 4.100 1.00 0.00 H new ATOM 616 N ILE A 41 -2.192 -5.934 2.220 1.00 0.00 N ATOM 617 CA ILE A 41 -0.963 -6.110 2.975 1.00 0.00 C ATOM 618 C ILE A 41 -0.579 -4.782 3.632 1.00 0.00 C ATOM 619 O ILE A 41 -1.235 -3.765 3.414 1.00 0.00 O ATOM 620 CB ILE A 41 0.134 -6.696 2.084 1.00 0.00 C ATOM 621 CG1 ILE A 41 0.474 -5.744 0.936 1.00 0.00 C ATOM 622 CG2 ILE A 41 -0.254 -8.087 1.580 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.871 -6.031 0.382 1.00 0.00 C ATOM 0 H ILE A 41 -2.223 -5.091 1.647 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.109 -6.833 3.778 1.00 0.00 H new ATOM 0 HB ILE A 41 1.037 -6.812 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.265 -5.848 0.141 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.422 -4.713 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.543 -8.481 0.949 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.406 -8.752 2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.175 -8.020 1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.088 -5.341 -0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.610 -5.902 1.173 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.912 -7.055 0.011 1.00 0.00 H new ATOM 635 N ARG A 42 0.483 -4.835 4.422 1.00 0.00 N ATOM 636 CA ARG A 42 0.963 -3.650 5.112 1.00 0.00 C ATOM 637 C ARG A 42 2.419 -3.369 4.735 1.00 0.00 C ATOM 638 O ARG A 42 3.329 -4.041 5.218 1.00 0.00 O ATOM 639 CB ARG A 42 0.859 -3.815 6.629 1.00 0.00 C ATOM 640 CG ARG A 42 1.442 -5.157 7.076 1.00 0.00 C ATOM 641 CD ARG A 42 0.332 -6.180 7.331 1.00 0.00 C ATOM 642 NE ARG A 42 0.632 -6.959 8.552 1.00 0.00 N ATOM 643 CZ ARG A 42 -0.245 -7.788 9.156 1.00 0.00 C ATOM 644 NH1 ARG A 42 -1.488 -7.952 8.655 1.00 0.00 N ATOM 645 NH2 ARG A 42 0.130 -8.435 10.244 1.00 0.00 N ATOM 0 H ARG A 42 1.025 -5.681 4.600 1.00 0.00 H new ATOM 0 HA ARG A 42 0.337 -2.812 4.806 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.389 -3.001 7.124 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.185 -3.748 6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.121 -5.535 6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.029 -5.018 7.984 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.625 -5.670 7.441 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.240 -6.850 6.476 1.00 0.00 H new ATOM 0 HE ARG A 42 1.560 -6.864 8.964 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.770 -7.448 7.814 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.145 -8.580 9.117 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.071 -8.305 10.616 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.521 -9.065 10.712 1.00 0.00 H new ATOM 658 N ARG A 43 2.594 -2.376 3.876 1.00 0.00 N ATOM 659 CA ARG A 43 3.924 -1.998 3.429 1.00 0.00 C ATOM 660 C ARG A 43 4.420 -0.779 4.209 1.00 0.00 C ATOM 661 O ARG A 43 3.650 0.138 4.490 1.00 0.00 O ATOM 662 CB ARG A 43 3.931 -1.676 1.934 1.00 0.00 C ATOM 663 CG ARG A 43 4.331 -2.902 1.110 1.00 0.00 C ATOM 664 CD ARG A 43 5.852 -2.991 0.963 1.00 0.00 C ATOM 665 NE ARG A 43 6.450 -3.535 2.202 1.00 0.00 N ATOM 666 CZ ARG A 43 7.742 -3.370 2.555 1.00 0.00 C ATOM 667 NH1 ARG A 43 8.585 -2.672 1.764 1.00 0.00 N ATOM 668 NH2 ARG A 43 8.170 -3.900 3.686 1.00 0.00 N ATOM 0 H ARG A 43 1.837 -1.821 3.477 1.00 0.00 H new ATOM 0 HA ARG A 43 4.588 -2.844 3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.942 -1.334 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.626 -0.859 1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.955 -3.806 1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.869 -2.849 0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.107 -3.628 0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.264 -2.004 0.754 1.00 0.00 H new ATOM 0 HE ARG A 43 5.848 -4.068 2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.247 -2.265 0.892 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.560 -2.552 2.038 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.527 -4.425 4.279 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.144 -3.784 3.967 1.00 0.00 H new ATOM 681 N ASN A 44 5.703 -0.809 4.538 1.00 0.00 N ATOM 682 CA ASN A 44 6.311 0.283 5.280 1.00 0.00 C ATOM 683 C ASN A 44 7.242 1.067 4.354 1.00 0.00 C ATOM 684 O ASN A 44 8.115 0.487 3.709 1.00 0.00 O ATOM 685 CB ASN A 44 7.142 -0.244 6.451 1.00 0.00 C ATOM 686 CG ASN A 44 8.421 -0.921 5.955 1.00 0.00 C ATOM 687 OD1 ASN A 44 8.398 -1.829 5.140 1.00 0.00 O ATOM 688 ND2 ASN A 44 9.536 -0.430 6.490 1.00 0.00 N ATOM 0 H ASN A 44 6.338 -1.572 4.305 1.00 0.00 H new ATOM 0 HA ASN A 44 5.512 0.918 5.662 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.397 0.578 7.119 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.552 -0.954 7.030 1.00 0.00 H new ATOM 0 HD21 ASN A 44 10.442 -0.815 6.223 1.00 0.00 H new ATOM 0 HD22 ASN A 44 9.485 0.331 7.167 1.00 0.00 H new ATOM 695 N VAL A 45 7.025 2.374 4.317 1.00 0.00 N ATOM 696 CA VAL A 45 7.835 3.244 3.480 1.00 0.00 C ATOM 697 C VAL A 45 7.988 4.603 4.165 1.00 0.00 C ATOM 698 O VAL A 45 7.268 4.910 5.114 1.00 0.00 O ATOM 699 CB VAL A 45 7.222 3.344 2.082 1.00 0.00 C ATOM 700 CG1 VAL A 45 7.959 4.381 1.233 1.00 0.00 C ATOM 701 CG2 VAL A 45 7.207 1.979 1.391 1.00 0.00 C ATOM 0 H VAL A 45 6.300 2.852 4.853 1.00 0.00 H new ATOM 0 HA VAL A 45 8.835 2.830 3.352 1.00 0.00 H new ATOM 0 HB VAL A 45 6.189 3.675 2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.503 4.432 0.244 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.894 5.357 1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.006 4.094 1.135 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.766 2.078 0.399 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.227 1.606 1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.617 1.279 1.982 1.00 0.00 H new ATOM 711 N ARG A 46 8.931 5.383 3.656 1.00 0.00 N ATOM 712 CA ARG A 46 9.188 6.703 4.206 1.00 0.00 C ATOM 713 C ARG A 46 8.328 7.750 3.496 1.00 0.00 C ATOM 714 O ARG A 46 8.222 7.745 2.271 1.00 0.00 O ATOM 715 CB ARG A 46 10.664 7.082 4.062 1.00 0.00 C ATOM 716 CG ARG A 46 11.571 5.934 4.509 1.00 0.00 C ATOM 717 CD ARG A 46 12.377 6.324 5.750 1.00 0.00 C ATOM 718 NE ARG A 46 13.641 6.979 5.347 1.00 0.00 N ATOM 719 CZ ARG A 46 14.775 6.313 5.042 1.00 0.00 C ATOM 720 NH1 ARG A 46 14.813 4.965 5.093 1.00 0.00 N ATOM 721 NH2 ARG A 46 15.847 7.001 4.695 1.00 0.00 N ATOM 0 H ARG A 46 9.526 5.126 2.869 1.00 0.00 H new ATOM 0 HA ARG A 46 8.933 6.676 5.265 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.878 7.336 3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.875 7.970 4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.968 5.052 4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.250 5.666 3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.792 6.998 6.377 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.591 5.438 6.348 1.00 0.00 H new ATOM 0 HE ARG A 46 13.657 7.998 5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.981 4.441 5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.674 4.470 4.861 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.810 8.020 4.661 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.712 6.514 4.461 1.00 0.00 H new ATOM 734 N GLY A 47 7.735 8.624 4.297 1.00 0.00 N ATOM 735 CA GLY A 47 6.888 9.675 3.761 1.00 0.00 C ATOM 736 C GLY A 47 5.409 9.357 3.989 1.00 0.00 C ATOM 737 O GLY A 47 5.058 8.227 4.325 1.00 0.00 O ATOM 0 H GLY A 47 7.825 8.625 5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.137 10.625 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.078 9.792 2.694 1.00 0.00 H new ATOM 741 N PRO A 48 4.559 10.400 3.793 1.00 0.00 N ATOM 742 CA PRO A 48 3.126 10.243 3.973 1.00 0.00 C ATOM 743 C PRO A 48 2.507 9.474 2.804 1.00 0.00 C ATOM 744 O PRO A 48 3.215 8.809 2.050 1.00 0.00 O ATOM 745 CB PRO A 48 2.588 11.659 4.104 1.00 0.00 C ATOM 746 CG PRO A 48 3.663 12.567 3.530 1.00 0.00 C ATOM 747 CD PRO A 48 4.939 11.753 3.395 1.00 0.00 C ATOM 0 HA PRO A 48 2.875 9.653 4.854 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.650 11.772 3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.385 11.905 5.146 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.355 12.957 2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.825 13.425 4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.316 11.774 2.372 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.729 12.147 4.034 1.00 0.00 H new ATOM 755 N VAL A 49 1.192 9.591 2.690 1.00 0.00 N ATOM 756 CA VAL A 49 0.470 8.915 1.626 1.00 0.00 C ATOM 757 C VAL A 49 -0.979 9.405 1.608 1.00 0.00 C ATOM 758 O VAL A 49 -1.405 10.128 2.507 1.00 0.00 O ATOM 759 CB VAL A 49 0.587 7.399 1.795 1.00 0.00 C ATOM 760 CG1 VAL A 49 -0.250 6.914 2.980 1.00 0.00 C ATOM 761 CG2 VAL A 49 0.190 6.672 0.509 1.00 0.00 C ATOM 0 H VAL A 49 0.608 10.144 3.317 1.00 0.00 H new ATOM 0 HA VAL A 49 0.906 9.155 0.656 1.00 0.00 H new ATOM 0 HB VAL A 49 1.631 7.164 2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.149 5.833 3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.099 7.395 3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.297 7.167 2.814 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.282 5.596 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.842 6.917 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.846 6.985 -0.303 1.00 0.00 H new ATOM 771 N ARG A 50 -1.697 8.991 0.574 1.00 0.00 N ATOM 772 CA ARG A 50 -3.090 9.378 0.427 1.00 0.00 C ATOM 773 C ARG A 50 -3.880 8.266 -0.264 1.00 0.00 C ATOM 774 O ARG A 50 -3.476 7.774 -1.317 1.00 0.00 O ATOM 775 CB ARG A 50 -3.220 10.668 -0.386 1.00 0.00 C ATOM 776 CG ARG A 50 -2.205 11.714 0.078 1.00 0.00 C ATOM 777 CD ARG A 50 -2.137 12.886 -0.903 1.00 0.00 C ATOM 778 NE ARG A 50 -0.942 13.713 -0.622 1.00 0.00 N ATOM 779 CZ ARG A 50 -0.341 14.507 -1.533 1.00 0.00 C ATOM 780 NH1 ARG A 50 -0.819 14.589 -2.793 1.00 0.00 N ATOM 781 NH2 ARG A 50 0.722 15.203 -1.173 1.00 0.00 N ATOM 0 H ARG A 50 -1.340 8.391 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.494 9.548 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.067 10.452 -1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.230 11.066 -0.284 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.480 12.079 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.221 11.255 0.170 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.098 12.513 -1.926 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.038 13.494 -0.819 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.548 13.681 0.318 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.641 14.048 -3.063 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.358 15.192 -3.475 1.00 0.00 H new ATOM 0 HH21 ARG A 50 1.077 15.136 -0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.188 15.808 -1.849 1.00 0.00 H new ATOM 794 N VAL A 51 -4.993 7.901 0.356 1.00 0.00 N ATOM 795 CA VAL A 51 -5.844 6.855 -0.186 1.00 0.00 C ATOM 796 C VAL A 51 -5.927 7.009 -1.706 1.00 0.00 C ATOM 797 O VAL A 51 -6.335 8.056 -2.206 1.00 0.00 O ATOM 798 CB VAL A 51 -7.214 6.890 0.494 1.00 0.00 C ATOM 799 CG1 VAL A 51 -8.153 5.845 -0.111 1.00 0.00 C ATOM 800 CG2 VAL A 51 -7.080 6.696 2.006 1.00 0.00 C ATOM 0 H VAL A 51 -5.325 8.311 1.229 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.420 5.872 0.019 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.650 7.874 0.319 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -9.120 5.891 0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.285 6.047 -1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.724 4.852 0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.068 6.725 2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.613 5.732 2.209 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.463 7.493 2.422 1.00 0.00 H new ATOM 810 N GLY A 52 -5.535 5.950 -2.399 1.00 0.00 N ATOM 811 CA GLY A 52 -5.561 5.954 -3.851 1.00 0.00 C ATOM 812 C GLY A 52 -4.182 5.622 -4.425 1.00 0.00 C ATOM 813 O GLY A 52 -4.078 5.027 -5.497 1.00 0.00 O ATOM 0 H GLY A 52 -5.197 5.083 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.292 5.228 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.882 6.932 -4.210 1.00 0.00 H new ATOM 817 N ASP A 53 -3.157 6.022 -3.686 1.00 0.00 N ATOM 818 CA ASP A 53 -1.789 5.774 -4.108 1.00 0.00 C ATOM 819 C ASP A 53 -1.673 4.342 -4.632 1.00 0.00 C ATOM 820 O ASP A 53 -2.400 3.454 -4.190 1.00 0.00 O ATOM 821 CB ASP A 53 -0.815 5.930 -2.938 1.00 0.00 C ATOM 822 CG ASP A 53 0.515 6.598 -3.288 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.331 6.043 -4.040 1.00 0.00 O ATOM 824 OD2 ASP A 53 0.704 7.754 -2.748 1.00 0.00 O ATOM 0 H ASP A 53 -3.247 6.516 -2.798 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.539 6.497 -4.884 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -1.302 6.512 -2.155 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.610 4.944 -2.521 1.00 0.00 H new ATOM 830 N ILE A 54 -0.752 4.161 -5.568 1.00 0.00 N ATOM 831 CA ILE A 54 -0.531 2.852 -6.158 1.00 0.00 C ATOM 832 C ILE A 54 0.973 2.590 -6.258 1.00 0.00 C ATOM 833 O ILE A 54 1.742 3.489 -6.593 1.00 0.00 O ATOM 834 CB ILE A 54 -1.266 2.735 -7.495 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.779 2.653 -7.284 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.736 1.555 -8.311 1.00 0.00 C ATOM 837 CD1 ILE A 54 -3.532 2.996 -8.571 1.00 0.00 C ATOM 0 H ILE A 54 -0.150 4.900 -5.932 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.949 2.072 -5.522 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.070 3.639 -8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.050 1.649 -6.956 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.077 3.339 -6.491 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.275 1.495 -9.256 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.327 1.697 -8.508 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.881 0.631 -7.751 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.605 2.930 -8.393 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.277 4.009 -8.883 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.250 2.294 -9.356 1.00 0.00 H new ATOM 849 N LEU A 55 1.346 1.354 -5.962 1.00 0.00 N ATOM 850 CA LEU A 55 2.745 0.962 -6.014 1.00 0.00 C ATOM 851 C LEU A 55 2.838 -0.552 -6.215 1.00 0.00 C ATOM 852 O LEU A 55 2.089 -1.311 -5.601 1.00 0.00 O ATOM 853 CB LEU A 55 3.489 1.465 -4.776 1.00 0.00 C ATOM 854 CG LEU A 55 4.282 2.762 -4.951 1.00 0.00 C ATOM 855 CD1 LEU A 55 4.080 3.694 -3.755 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.762 2.469 -5.206 1.00 0.00 C ATOM 0 H LEU A 55 0.705 0.611 -5.685 1.00 0.00 H new ATOM 0 HA LEU A 55 3.240 1.428 -6.866 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.764 1.611 -3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.175 0.685 -4.447 1.00 0.00 H new ATOM 0 HG LEU A 55 3.900 3.280 -5.831 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.654 4.608 -3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.023 3.941 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.419 3.198 -2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.303 3.407 -5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.175 1.918 -4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.864 1.872 -6.112 1.00 0.00 H new ATOM 868 N ILE A 56 3.765 -0.947 -7.076 1.00 0.00 N ATOM 869 CA ILE A 56 3.966 -2.356 -7.365 1.00 0.00 C ATOM 870 C ILE A 56 4.948 -2.945 -6.350 1.00 0.00 C ATOM 871 O ILE A 56 5.860 -2.258 -5.892 1.00 0.00 O ATOM 872 CB ILE A 56 4.397 -2.549 -8.820 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.836 -1.437 -9.709 1.00 0.00 C ATOM 874 CG2 ILE A 56 4.009 -3.939 -9.327 1.00 0.00 C ATOM 875 CD1 ILE A 56 3.905 -1.829 -11.187 1.00 0.00 C ATOM 0 H ILE A 56 4.385 -0.315 -7.583 1.00 0.00 H new ATOM 0 HA ILE A 56 3.030 -2.904 -7.259 1.00 0.00 H new ATOM 0 HB ILE A 56 5.484 -2.482 -8.867 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.802 -1.231 -9.432 1.00 0.00 H new ATOM 0 HG13 ILE A 56 4.399 -0.518 -9.546 1.00 0.00 H new ATOM 0 HG21 ILE A 56 4.327 -4.050 -10.364 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.496 -4.698 -8.715 1.00 0.00 H new ATOM 0 HG23 ILE A 56 2.928 -4.060 -9.264 1.00 0.00 H new ATOM 0 HD11 ILE A 56 3.500 -1.021 -11.797 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.943 -2.010 -11.467 1.00 0.00 H new ATOM 0 HD13 ILE A 56 3.321 -2.735 -11.351 1.00 0.00 H new