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= -0.0482 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0597 USER MOD Single : A 26 GLN : amide:sc= -0.146 K(o=-0.15,f=-2.2!) 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= -1.31! C(o=-1.3!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.446 -6.812 -10.367 1.00 0.00 N ATOM 81 CA TYR A 7 1.676 -6.931 -9.139 1.00 0.00 C ATOM 82 C TYR A 7 1.505 -5.568 -8.465 1.00 0.00 C ATOM 83 O TYR A 7 2.233 -5.238 -7.529 1.00 0.00 O ATOM 84 CB TYR A 7 2.489 -7.844 -8.219 1.00 0.00 C ATOM 85 CG TYR A 7 2.148 -7.693 -6.735 1.00 0.00 C ATOM 86 CD1 TYR A 7 0.864 -7.939 -6.293 1.00 0.00 C ATOM 87 CD2 TYR A 7 3.125 -7.313 -5.838 1.00 0.00 C ATOM 88 CE1 TYR A 7 0.542 -7.798 -4.897 1.00 0.00 C ATOM 89 CE2 TYR A 7 2.804 -7.171 -4.440 1.00 0.00 C ATOM 90 CZ TYR A 7 1.529 -7.421 -4.039 1.00 0.00 C ATOM 91 OH TYR A 7 1.225 -7.287 -2.720 1.00 0.00 O ATOM 0 HA TYR A 7 0.681 -7.325 -9.346 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.326 -8.880 -8.515 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.549 -7.635 -8.361 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.100 -8.238 -6.995 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.130 -7.122 -6.183 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.459 -7.987 -4.539 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.559 -6.873 -3.727 1.00 0.00 H new ATOM 0 HH TYR A 7 2.026 -7.014 -2.226 1.00 0.00 H new ATOM 101 N PRO A 8 0.513 -4.793 -8.980 1.00 0.00 N ATOM 102 CA PRO A 8 0.238 -3.474 -8.438 1.00 0.00 C ATOM 103 C PRO A 8 -0.490 -3.572 -7.096 1.00 0.00 C ATOM 104 O PRO A 8 -1.093 -4.599 -6.787 1.00 0.00 O ATOM 105 CB PRO A 8 -0.583 -2.772 -9.509 1.00 0.00 C ATOM 106 CG PRO A 8 -1.129 -3.874 -10.403 1.00 0.00 C ATOM 107 CD PRO A 8 -0.368 -5.151 -10.088 1.00 0.00 C ATOM 0 HA PRO A 8 1.146 -2.913 -8.218 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.392 -2.193 -9.064 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.032 -2.075 -10.079 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.196 -4.013 -10.229 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.009 -3.608 -11.453 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.046 -5.958 -9.810 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.201 -5.496 -10.951 1.00 0.00 H new ATOM 115 N ALA A 9 -0.410 -2.492 -6.334 1.00 0.00 N ATOM 116 CA ALA A 9 -1.054 -2.445 -5.032 1.00 0.00 C ATOM 117 C ALA A 9 -1.503 -1.011 -4.742 1.00 0.00 C ATOM 118 O ALA A 9 -0.727 -0.070 -4.899 1.00 0.00 O ATOM 119 CB ALA A 9 -0.094 -2.982 -3.968 1.00 0.00 C ATOM 0 H ALA A 9 0.091 -1.642 -6.593 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.942 -3.078 -5.019 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.577 -2.947 -2.991 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.172 -4.012 -4.205 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.808 -2.370 -3.949 1.00 0.00 H new ATOM 125 N GLU A 10 -2.754 -0.891 -4.323 1.00 0.00 N ATOM 126 CA GLU A 10 -3.315 0.412 -4.008 1.00 0.00 C ATOM 127 C GLU A 10 -3.537 0.545 -2.501 1.00 0.00 C ATOM 128 O GLU A 10 -3.993 -0.395 -1.852 1.00 0.00 O ATOM 129 CB GLU A 10 -4.616 0.648 -4.778 1.00 0.00 C ATOM 130 CG GLU A 10 -5.173 2.045 -4.497 1.00 0.00 C ATOM 131 CD GLU A 10 -6.637 2.149 -4.932 1.00 0.00 C ATOM 132 OE1 GLU A 10 -7.516 1.547 -4.298 1.00 0.00 O ATOM 133 OE2 GLU A 10 -6.847 2.889 -5.967 1.00 0.00 O ATOM 0 H GLU A 10 -3.395 -1.674 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.603 1.177 -4.318 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.436 0.532 -5.847 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.352 -0.105 -4.495 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.089 2.267 -3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.579 2.790 -5.026 1.00 0.00 H new ATOM 141 N VAL A 11 -3.206 1.721 -1.988 1.00 0.00 N ATOM 142 CA VAL A 11 -3.364 1.989 -0.568 1.00 0.00 C ATOM 143 C VAL A 11 -4.854 2.016 -0.221 1.00 0.00 C ATOM 144 O VAL A 11 -5.629 2.736 -0.851 1.00 0.00 O ATOM 145 CB VAL A 11 -2.640 3.285 -0.197 1.00 0.00 C ATOM 146 CG1 VAL A 11 -2.999 3.725 1.224 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.127 3.132 -0.358 1.00 0.00 C ATOM 0 H VAL A 11 -2.829 2.499 -2.530 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.907 1.196 0.024 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.973 4.064 -0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.471 4.648 1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.074 3.893 1.292 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.708 2.947 1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.636 4.067 -0.088 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.771 2.334 0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.894 2.886 -1.394 1.00 0.00 H new ATOM 157 N ILE A 12 -5.211 1.223 0.779 1.00 0.00 N ATOM 158 CA ILE A 12 -6.594 1.147 1.216 1.00 0.00 C ATOM 159 C ILE A 12 -6.791 2.059 2.430 1.00 0.00 C ATOM 160 O ILE A 12 -7.818 2.725 2.551 1.00 0.00 O ATOM 161 CB ILE A 12 -6.997 -0.307 1.468 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.098 -0.951 2.524 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.011 -1.104 0.163 1.00 0.00 C ATOM 164 CD1 ILE A 12 -6.652 -2.307 2.963 1.00 0.00 C ATOM 0 H ILE A 12 -4.566 0.628 1.299 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.262 1.508 0.433 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.013 -0.317 1.863 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.093 -1.078 2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.015 -0.291 3.388 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.301 -2.134 0.369 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.726 -0.658 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.017 -1.089 -0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.994 -2.743 3.714 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.647 -2.174 3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.710 -2.972 2.102 1.00 0.00 H new ATOM 176 N GLU A 13 -5.790 2.058 3.299 1.00 0.00 N ATOM 177 CA GLU A 13 -5.840 2.876 4.498 1.00 0.00 C ATOM 178 C GLU A 13 -4.440 3.033 5.093 1.00 0.00 C ATOM 179 O GLU A 13 -3.639 2.100 5.061 1.00 0.00 O ATOM 180 CB GLU A 13 -6.808 2.286 5.525 1.00 0.00 C ATOM 181 CG GLU A 13 -6.796 3.098 6.822 1.00 0.00 C ATOM 182 CD GLU A 13 -8.029 2.789 7.674 1.00 0.00 C ATOM 183 OE1 GLU A 13 -9.160 3.075 7.255 1.00 0.00 O ATOM 184 OE2 GLU A 13 -7.780 2.230 8.810 1.00 0.00 O ATOM 0 H GLU A 13 -4.940 1.504 3.196 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.210 3.864 4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.816 2.270 5.112 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.534 1.253 5.737 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.892 2.872 7.388 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.768 4.162 6.589 1.00 0.00 H new ATOM 192 N ILE A 14 -4.186 4.221 5.623 1.00 0.00 N ATOM 193 CA ILE A 14 -2.895 4.511 6.224 1.00 0.00 C ATOM 194 C ILE A 14 -2.840 3.899 7.626 1.00 0.00 C ATOM 195 O ILE A 14 -3.844 3.874 8.335 1.00 0.00 O ATOM 196 CB ILE A 14 -2.620 6.016 6.200 1.00 0.00 C ATOM 197 CG1 ILE A 14 -3.045 6.630 4.865 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.154 6.310 6.525 1.00 0.00 C ATOM 199 CD1 ILE A 14 -2.351 5.931 3.694 1.00 0.00 C ATOM 0 H ILE A 14 -4.852 4.993 5.649 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.094 4.053 5.644 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.223 6.486 6.977 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.126 6.550 4.752 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.801 7.692 4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.985 7.387 6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.918 5.927 7.518 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.514 5.826 5.788 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.671 6.387 2.757 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.271 6.034 3.797 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.616 4.874 3.692 1.00 0.00 H new ATOM 211 N ILE A 15 -1.657 3.419 7.981 1.00 0.00 N ATOM 212 CA ILE A 15 -1.459 2.808 9.284 1.00 0.00 C ATOM 213 C ILE A 15 -0.836 3.834 10.234 1.00 0.00 C ATOM 214 O ILE A 15 -1.515 4.359 11.116 1.00 0.00 O ATOM 215 CB ILE A 15 -0.644 1.519 9.153 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.444 0.438 8.424 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.148 1.043 10.519 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.622 -0.843 8.272 1.00 0.00 C ATOM 0 H ILE A 15 -0.827 3.441 7.389 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.415 2.512 9.715 1.00 0.00 H new ATOM 0 HB ILE A 15 0.237 1.731 8.548 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.359 0.224 8.976 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.742 0.802 7.441 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.428 0.126 10.397 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.483 1.812 10.965 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.001 0.852 11.170 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.214 -1.595 7.751 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.281 -0.630 7.699 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.346 -1.217 9.258 1.00 0.00 H new ATOM 230 N GLY A 16 0.446 4.089 10.021 1.00 0.00 N ATOM 231 CA GLY A 16 1.166 5.043 10.847 1.00 0.00 C ATOM 232 C GLY A 16 2.672 4.964 10.590 1.00 0.00 C ATOM 233 O GLY A 16 3.154 4.004 9.989 1.00 0.00 O ATOM 0 H GLY A 16 1.005 3.652 9.288 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.810 6.052 10.638 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.962 4.845 11.899 1.00 0.00 H new ATOM 237 N ARG A 17 3.375 5.985 11.057 1.00 0.00 N ATOM 238 CA ARG A 17 4.816 6.043 10.885 1.00 0.00 C ATOM 239 C ARG A 17 5.500 5.004 11.777 1.00 0.00 C ATOM 240 O ARG A 17 4.940 4.586 12.790 1.00 0.00 O ATOM 241 CB ARG A 17 5.357 7.432 11.227 1.00 0.00 C ATOM 242 CG ARG A 17 4.788 7.929 12.559 1.00 0.00 C ATOM 243 CD ARG A 17 3.613 8.882 12.332 1.00 0.00 C ATOM 244 NE ARG A 17 3.813 10.127 13.105 1.00 0.00 N ATOM 245 CZ ARG A 17 3.906 10.176 14.451 1.00 0.00 C ATOM 246 NH1 ARG A 17 3.817 9.046 15.185 1.00 0.00 N ATOM 247 NH2 ARG A 17 4.085 11.344 15.039 1.00 0.00 N ATOM 0 H ARG A 17 2.973 6.779 11.555 1.00 0.00 H new ATOM 0 HA ARG A 17 5.033 5.829 9.839 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.445 7.399 11.282 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.099 8.133 10.433 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.461 7.079 13.158 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.569 8.437 13.125 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.522 9.114 11.271 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.682 8.403 12.634 1.00 0.00 H new ATOM 0 HE ARG A 17 3.885 11.004 12.589 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.679 8.147 14.723 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.888 9.091 16.202 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.151 12.193 14.477 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.157 11.398 16.055 1.00 0.00 H new ATOM 329 N VAL A 24 10.314 5.207 8.238 1.00 0.00 N ATOM 330 CA VAL A 24 9.418 4.220 7.661 1.00 0.00 C ATOM 331 C VAL A 24 7.972 4.600 7.982 1.00 0.00 C ATOM 332 O VAL A 24 7.709 5.268 8.981 1.00 0.00 O ATOM 333 CB VAL A 24 9.792 2.821 8.155 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.953 1.749 7.454 1.00 0.00 C ATOM 335 CG2 VAL A 24 11.288 2.555 7.969 1.00 0.00 C ATOM 0 HA VAL A 24 9.516 4.204 6.576 1.00 0.00 H new ATOM 0 HB VAL A 24 9.573 2.773 9.222 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.239 0.764 7.823 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.897 1.921 7.660 1.00 0.00 H new ATOM 0 HG13 VAL A 24 9.125 1.797 6.379 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.527 1.554 8.328 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.543 2.632 6.912 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.861 3.290 8.534 1.00 0.00 H new ATOM 345 N THR A 25 7.071 4.159 7.117 1.00 0.00 N ATOM 346 CA THR A 25 5.658 4.444 7.296 1.00 0.00 C ATOM 347 C THR A 25 4.810 3.263 6.821 1.00 0.00 C ATOM 348 O THR A 25 4.818 2.924 5.638 1.00 0.00 O ATOM 349 CB THR A 25 5.342 5.751 6.565 1.00 0.00 C ATOM 350 OG1 THR A 25 5.966 6.754 7.362 1.00 0.00 O ATOM 351 CG2 THR A 25 3.855 6.107 6.615 1.00 0.00 C ATOM 0 H THR A 25 7.293 3.606 6.289 1.00 0.00 H new ATOM 0 HA THR A 25 5.413 4.576 8.350 1.00 0.00 H new ATOM 0 HB THR A 25 5.660 5.671 5.526 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.812 7.634 6.959 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.687 7.043 6.082 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.275 5.312 6.146 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.543 6.220 7.653 1.00 0.00 H new ATOM 359 N GLN A 26 4.098 2.668 7.767 1.00 0.00 N ATOM 360 CA GLN A 26 3.246 1.531 7.460 1.00 0.00 C ATOM 361 C GLN A 26 1.921 2.007 6.863 1.00 0.00 C ATOM 362 O GLN A 26 1.412 3.063 7.235 1.00 0.00 O ATOM 363 CB GLN A 26 3.011 0.670 8.702 1.00 0.00 C ATOM 364 CG GLN A 26 3.461 -0.773 8.463 1.00 0.00 C ATOM 365 CD GLN A 26 3.838 -1.454 9.781 1.00 0.00 C ATOM 366 OE1 GLN A 26 4.091 -0.817 10.789 1.00 0.00 O ATOM 367 NE2 GLN A 26 3.862 -2.783 9.714 1.00 0.00 N ATOM 0 H GLN A 26 4.094 2.952 8.747 1.00 0.00 H new ATOM 0 HA GLN A 26 3.753 0.911 6.721 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.556 1.089 9.548 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.953 0.686 8.965 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.661 -1.331 7.976 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.315 -0.784 7.786 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.639 -3.254 8.837 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.103 -3.331 10.540 1.00 0.00 H new ATOM 376 N VAL A 27 1.399 1.204 5.947 1.00 0.00 N ATOM 377 CA VAL A 27 0.142 1.530 5.295 1.00 0.00 C ATOM 378 C VAL A 27 -0.462 0.258 4.696 1.00 0.00 C ATOM 379 O VAL A 27 0.259 -0.586 4.167 1.00 0.00 O ATOM 380 CB VAL A 27 0.361 2.634 4.258 1.00 0.00 C ATOM 381 CG1 VAL A 27 1.654 2.400 3.474 1.00 0.00 C ATOM 382 CG2 VAL A 27 -0.839 2.746 3.315 1.00 0.00 C ATOM 0 H VAL A 27 1.824 0.329 5.641 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.574 1.920 6.019 1.00 0.00 H new ATOM 0 HB VAL A 27 0.458 3.580 4.791 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.786 3.198 2.744 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.500 2.393 4.161 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.598 1.442 2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.658 3.538 2.588 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.981 1.800 2.793 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.734 2.981 3.891 1.00 0.00 H new ATOM 392 N LYS A 28 -1.780 0.162 4.798 1.00 0.00 N ATOM 393 CA LYS A 28 -2.488 -0.993 4.274 1.00 0.00 C ATOM 394 C LYS A 28 -2.792 -0.768 2.791 1.00 0.00 C ATOM 395 O LYS A 28 -3.176 0.331 2.391 1.00 0.00 O ATOM 396 CB LYS A 28 -3.729 -1.289 5.119 1.00 0.00 C ATOM 397 CG LYS A 28 -3.518 -2.530 5.988 1.00 0.00 C ATOM 398 CD LYS A 28 -4.776 -2.855 6.795 1.00 0.00 C ATOM 399 CE LYS A 28 -5.015 -1.806 7.883 1.00 0.00 C ATOM 400 NZ LYS A 28 -5.833 -2.373 8.979 1.00 0.00 N ATOM 0 H LYS A 28 -2.375 0.865 5.236 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.866 -1.885 4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.955 -0.431 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.590 -1.439 4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.257 -3.380 5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.680 -2.366 6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.638 -2.897 6.130 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.676 -3.840 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.060 -1.458 8.277 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.519 -0.939 7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.986 -1.648 9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.751 -2.684 8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.337 -3.186 9.397 1.00 0.00 H new ATOM 413 N VAL A 29 -2.610 -1.827 2.015 1.00 0.00 N ATOM 414 CA VAL A 29 -2.860 -1.759 0.586 1.00 0.00 C ATOM 415 C VAL A 29 -3.575 -3.035 0.137 1.00 0.00 C ATOM 416 O VAL A 29 -3.543 -4.047 0.835 1.00 0.00 O ATOM 417 CB VAL A 29 -1.549 -1.513 -0.164 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.682 -0.487 0.570 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.786 -2.822 -0.378 1.00 0.00 C ATOM 0 H VAL A 29 -2.292 -2.737 2.350 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.515 -0.919 0.352 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.795 -1.104 -1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.244 -0.330 0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.222 0.456 0.648 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.449 -0.856 1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.142 -2.619 -0.913 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.557 -3.272 0.588 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.399 -3.509 -0.962 1.00 0.00 H new ATOM 429 N ARG A 30 -4.204 -2.945 -1.026 1.00 0.00 N ATOM 430 CA ARG A 30 -4.925 -4.079 -1.576 1.00 0.00 C ATOM 431 C ARG A 30 -4.427 -4.391 -2.990 1.00 0.00 C ATOM 432 O ARG A 30 -4.023 -3.489 -3.721 1.00 0.00 O ATOM 433 CB ARG A 30 -6.430 -3.806 -1.622 1.00 0.00 C ATOM 434 CG ARG A 30 -7.174 -4.946 -2.320 1.00 0.00 C ATOM 435 CD ARG A 30 -8.689 -4.750 -2.229 1.00 0.00 C ATOM 436 NE ARG A 30 -9.287 -5.814 -1.392 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.595 -6.149 -1.415 1.00 0.00 C ATOM 438 NH1 ARG A 30 -11.453 -5.505 -2.234 1.00 0.00 N ATOM 439 NH2 ARG A 30 -11.021 -7.116 -0.625 1.00 0.00 N ATOM 0 H ARG A 30 -4.229 -2.104 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.742 -4.934 -0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.812 -3.685 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.617 -2.870 -2.147 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.872 -4.995 -3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.899 -5.897 -1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.913 -3.772 -1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.127 -4.771 -3.227 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.673 -6.326 -0.758 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.115 -4.759 -2.842 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.439 -5.764 -2.245 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.366 -7.598 -0.010 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.006 -7.382 -0.630 1.00 0.00 H new ATOM 452 N ILE A 31 -4.473 -5.671 -3.330 1.00 0.00 N ATOM 453 CA ILE A 31 -4.032 -6.112 -4.642 1.00 0.00 C ATOM 454 C ILE A 31 -5.045 -5.660 -5.695 1.00 0.00 C ATOM 455 O ILE A 31 -6.234 -5.955 -5.584 1.00 0.00 O ATOM 456 CB ILE A 31 -3.775 -7.620 -4.641 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.812 -8.013 -3.520 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.283 -8.093 -6.010 1.00 0.00 C ATOM 459 CD1 ILE A 31 -2.244 -9.414 -3.750 1.00 0.00 C ATOM 0 H ILE A 31 -4.809 -6.416 -2.720 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.079 -5.650 -4.899 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.720 -8.126 -4.445 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.997 -7.291 -3.466 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.331 -7.980 -2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.108 -9.168 -5.982 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.036 -7.867 -6.765 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.354 -7.581 -6.260 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.562 -9.668 -2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.059 -10.137 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.705 -9.437 -4.697 1.00 0.00 H new ATOM 471 N LEU A 32 -4.537 -4.954 -6.694 1.00 0.00 N ATOM 472 CA LEU A 32 -5.384 -4.459 -7.766 1.00 0.00 C ATOM 473 C LEU A 32 -5.834 -5.632 -8.638 1.00 0.00 C ATOM 474 O LEU A 32 -6.982 -5.680 -9.077 1.00 0.00 O ATOM 475 CB LEU A 32 -4.669 -3.353 -8.546 1.00 0.00 C ATOM 476 CG LEU A 32 -4.676 -1.965 -7.902 1.00 0.00 C ATOM 477 CD1 LEU A 32 -3.252 -1.480 -7.628 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.468 -0.970 -8.752 1.00 0.00 C ATOM 0 H LEU A 32 -3.550 -4.713 -6.784 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.285 -4.000 -7.358 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.633 -3.655 -8.699 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.128 -3.276 -9.532 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.181 -2.038 -6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.286 -0.491 -7.170 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.754 -2.176 -6.952 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.699 -1.427 -8.566 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.457 0.008 -8.272 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.015 -0.894 -9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.497 -1.314 -8.851 1.00 0.00 H new ATOM 490 N GLU A 33 -4.906 -6.552 -8.862 1.00 0.00 N ATOM 491 CA GLU A 33 -5.194 -7.723 -9.673 1.00 0.00 C ATOM 492 C GLU A 33 -4.051 -8.735 -9.567 1.00 0.00 C ATOM 493 O GLU A 33 -2.984 -8.420 -9.045 1.00 0.00 O ATOM 494 CB GLU A 33 -5.447 -7.332 -11.130 1.00 0.00 C ATOM 495 CG GLU A 33 -4.216 -6.659 -11.739 1.00 0.00 C ATOM 496 CD GLU A 33 -3.115 -7.684 -12.022 1.00 0.00 C ATOM 497 OE1 GLU A 33 -3.372 -8.706 -12.675 1.00 0.00 O ATOM 498 OE2 GLU A 33 -1.957 -7.388 -11.535 1.00 0.00 O ATOM 0 H GLU A 33 -3.955 -6.510 -8.496 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.103 -8.190 -9.294 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.704 -8.219 -11.709 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.300 -6.656 -11.186 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.494 -6.153 -12.664 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.840 -5.895 -11.058 1.00 0.00 H new ATOM 506 N GLY A 34 -4.314 -9.931 -10.073 1.00 0.00 N ATOM 507 CA GLY A 34 -3.322 -10.992 -10.042 1.00 0.00 C ATOM 508 C GLY A 34 -3.966 -12.337 -9.703 1.00 0.00 C ATOM 509 O GLY A 34 -5.026 -12.673 -10.231 1.00 0.00 O ATOM 0 H GLY A 34 -5.200 -10.189 -10.507 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.824 -11.057 -11.009 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.555 -10.756 -9.304 1.00 0.00 H new ATOM 513 N ARG A 35 -3.301 -13.071 -8.824 1.00 0.00 N ATOM 514 CA ARG A 35 -3.796 -14.372 -8.408 1.00 0.00 C ATOM 515 C ARG A 35 -4.871 -14.212 -7.331 1.00 0.00 C ATOM 516 O ARG A 35 -5.919 -14.852 -7.396 1.00 0.00 O ATOM 517 CB ARG A 35 -2.663 -15.243 -7.861 1.00 0.00 C ATOM 518 CG ARG A 35 -2.648 -16.614 -8.541 1.00 0.00 C ATOM 519 CD ARG A 35 -3.345 -17.664 -7.674 1.00 0.00 C ATOM 520 NE ARG A 35 -2.491 -18.866 -7.549 1.00 0.00 N ATOM 521 CZ ARG A 35 -2.249 -19.730 -8.557 1.00 0.00 C ATOM 522 NH1 ARG A 35 -2.796 -19.533 -9.776 1.00 0.00 N ATOM 523 NH2 ARG A 35 -1.469 -20.772 -8.334 1.00 0.00 N ATOM 0 H ARG A 35 -2.423 -12.790 -8.388 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.224 -14.859 -9.284 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.707 -14.744 -8.019 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.783 -15.368 -6.785 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.144 -16.549 -9.509 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.619 -16.919 -8.730 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.554 -17.252 -6.687 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.304 -17.934 -8.116 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.058 -19.053 -6.645 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.398 -18.726 -9.941 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.608 -20.191 -10.532 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.060 -20.914 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.276 -21.435 -9.085 1.00 0.00 H new ATOM 536 N ASP A 36 -4.575 -13.353 -6.367 1.00 0.00 N ATOM 537 CA ASP A 36 -5.503 -13.100 -5.278 1.00 0.00 C ATOM 538 C ASP A 36 -6.488 -12.007 -5.698 1.00 0.00 C ATOM 539 O ASP A 36 -7.688 -12.119 -5.449 1.00 0.00 O ATOM 540 CB ASP A 36 -4.767 -12.617 -4.027 1.00 0.00 C ATOM 541 CG ASP A 36 -3.641 -13.534 -3.546 1.00 0.00 C ATOM 542 OD1 ASP A 36 -3.888 -14.560 -2.890 1.00 0.00 O ATOM 543 OD2 ASP A 36 -2.452 -13.157 -3.872 1.00 0.00 O ATOM 0 H ASP A 36 -3.705 -12.823 -6.317 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.021 -14.032 -5.053 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.351 -11.630 -4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.490 -12.501 -3.220 1.00 0.00 H new ATOM 549 N LYS A 37 -5.946 -10.975 -6.326 1.00 0.00 N ATOM 550 CA LYS A 37 -6.762 -9.863 -6.782 1.00 0.00 C ATOM 551 C LYS A 37 -7.872 -9.599 -5.763 1.00 0.00 C ATOM 552 O LYS A 37 -8.968 -10.144 -5.877 1.00 0.00 O ATOM 553 CB LYS A 37 -7.279 -10.123 -8.199 1.00 0.00 C ATOM 554 CG LYS A 37 -8.354 -9.106 -8.586 1.00 0.00 C ATOM 555 CD LYS A 37 -8.839 -9.339 -10.018 1.00 0.00 C ATOM 556 CE LYS A 37 -10.078 -10.236 -10.038 1.00 0.00 C ATOM 557 NZ LYS A 37 -10.904 -9.953 -11.233 1.00 0.00 N ATOM 0 H LYS A 37 -4.951 -10.885 -6.530 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.164 -8.954 -6.847 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.452 -10.070 -8.907 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.688 -11.131 -8.261 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.195 -9.181 -7.897 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.954 -8.096 -8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.070 -8.383 -10.488 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.044 -9.798 -10.605 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.776 -11.283 -10.037 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.667 -10.073 -9.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.741 -10.571 -11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.208 -8.958 -11.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.345 -10.131 -12.092 1.00 0.00 H new ATOM 570 N GLY A 38 -7.548 -8.761 -4.788 1.00 0.00 N ATOM 571 CA GLY A 38 -8.504 -8.418 -3.749 1.00 0.00 C ATOM 572 C GLY A 38 -7.992 -8.843 -2.371 1.00 0.00 C ATOM 573 O GLY A 38 -8.775 -9.240 -1.509 1.00 0.00 O ATOM 0 H GLY A 38 -6.638 -8.310 -4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.686 -7.343 -3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.458 -8.905 -3.952 1.00 0.00 H new ATOM 577 N ARG A 39 -6.681 -8.745 -2.206 1.00 0.00 N ATOM 578 CA ARG A 39 -6.055 -9.114 -0.947 1.00 0.00 C ATOM 579 C ARG A 39 -5.476 -7.877 -0.260 1.00 0.00 C ATOM 580 O ARG A 39 -4.758 -7.095 -0.882 1.00 0.00 O ATOM 581 CB ARG A 39 -4.939 -10.137 -1.168 1.00 0.00 C ATOM 582 CG ARG A 39 -4.884 -11.144 -0.017 1.00 0.00 C ATOM 583 CD ARG A 39 -3.503 -11.151 0.640 1.00 0.00 C ATOM 584 NE ARG A 39 -3.128 -12.531 1.018 1.00 0.00 N ATOM 585 CZ ARG A 39 -1.860 -12.938 1.244 1.00 0.00 C ATOM 586 NH1 ARG A 39 -0.833 -12.069 1.133 1.00 0.00 N ATOM 587 NH2 ARG A 39 -1.640 -14.196 1.577 1.00 0.00 N ATOM 0 H ARG A 39 -6.035 -8.415 -2.923 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.821 -9.560 -0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.103 -10.663 -2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.981 -9.623 -1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.642 -10.895 0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.118 -12.141 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.763 -10.740 -0.046 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.508 -10.512 1.523 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.875 -13.219 1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.012 -11.098 0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.122 -12.383 1.305 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.422 -14.846 1.660 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.688 -14.519 1.751 1.00 0.00 H new ATOM 600 N VAL A 40 -5.809 -7.737 1.015 1.00 0.00 N ATOM 601 CA VAL A 40 -5.330 -6.609 1.794 1.00 0.00 C ATOM 602 C VAL A 40 -4.119 -7.042 2.622 1.00 0.00 C ATOM 603 O VAL A 40 -4.115 -8.127 3.201 1.00 0.00 O ATOM 604 CB VAL A 40 -6.467 -6.043 2.649 1.00 0.00 C ATOM 605 CG1 VAL A 40 -7.570 -5.448 1.771 1.00 0.00 C ATOM 606 CG2 VAL A 40 -7.030 -7.112 3.588 1.00 0.00 C ATOM 0 H VAL A 40 -6.405 -8.387 1.528 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.002 -5.804 1.137 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.058 -5.240 3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.365 -5.053 2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.157 -4.643 1.163 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.975 -6.223 1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.836 -6.685 4.184 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.416 -7.945 3.001 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.240 -7.469 4.249 1.00 0.00 H new ATOM 616 N ILE A 41 -3.121 -6.172 2.652 1.00 0.00 N ATOM 617 CA ILE A 41 -1.907 -6.451 3.399 1.00 0.00 C ATOM 618 C ILE A 41 -1.370 -5.149 3.997 1.00 0.00 C ATOM 619 O ILE A 41 -1.926 -4.078 3.761 1.00 0.00 O ATOM 620 CB ILE A 41 -0.894 -7.186 2.519 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.638 -6.421 1.219 1.00 0.00 C ATOM 622 CG2 ILE A 41 -1.337 -8.627 2.258 1.00 0.00 C ATOM 623 CD1 ILE A 41 0.590 -6.971 0.491 1.00 0.00 C ATOM 0 H ILE A 41 -3.128 -5.273 2.171 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.118 -7.122 4.232 1.00 0.00 H new ATOM 0 HB ILE A 41 0.053 -7.233 3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.512 -6.494 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.492 -5.363 1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.599 -9.126 1.630 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.426 -9.158 3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.302 -8.625 1.752 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.749 -6.409 -0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.467 -6.874 1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.430 -8.022 0.252 1.00 0.00 H new ATOM 635 N ARG A 42 -0.296 -5.284 4.762 1.00 0.00 N ATOM 636 CA ARG A 42 0.321 -4.132 5.396 1.00 0.00 C ATOM 637 C ARG A 42 1.722 -3.900 4.826 1.00 0.00 C ATOM 638 O ARG A 42 2.673 -4.580 5.210 1.00 0.00 O ATOM 639 CB ARG A 42 0.419 -4.325 6.911 1.00 0.00 C ATOM 640 CG ARG A 42 -0.939 -4.698 7.505 1.00 0.00 C ATOM 641 CD ARG A 42 -1.084 -4.154 8.928 1.00 0.00 C ATOM 642 NE ARG A 42 -1.076 -5.271 9.900 1.00 0.00 N ATOM 643 CZ ARG A 42 -2.177 -5.959 10.271 1.00 0.00 C ATOM 644 NH1 ARG A 42 -3.385 -5.651 9.752 1.00 0.00 N ATOM 645 NH2 ARG A 42 -2.055 -6.938 11.147 1.00 0.00 N ATOM 0 H ARG A 42 0.162 -6.174 4.957 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.306 -3.264 5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.145 -5.106 7.135 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.784 -3.409 7.375 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.736 -4.300 6.877 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.051 -5.782 7.513 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.269 -3.464 9.147 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.012 -3.590 9.018 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.183 -5.537 10.315 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.471 -4.894 9.074 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.212 -6.176 10.038 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.139 -7.165 11.533 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.877 -7.467 11.438 1.00 0.00 H new ATOM 658 N ARG A 43 1.806 -2.937 3.920 1.00 0.00 N ATOM 659 CA ARG A 43 3.074 -2.606 3.294 1.00 0.00 C ATOM 660 C ARG A 43 3.695 -1.380 3.967 1.00 0.00 C ATOM 661 O ARG A 43 3.008 -0.390 4.216 1.00 0.00 O ATOM 662 CB ARG A 43 2.894 -2.324 1.801 1.00 0.00 C ATOM 663 CG ARG A 43 3.558 -3.411 0.954 1.00 0.00 C ATOM 664 CD ARG A 43 5.084 -3.303 1.020 1.00 0.00 C ATOM 665 NE ARG A 43 5.626 -4.342 1.923 1.00 0.00 N ATOM 666 CZ ARG A 43 5.621 -5.663 1.647 1.00 0.00 C ATOM 667 NH1 ARG A 43 5.100 -6.118 0.488 1.00 0.00 N ATOM 668 NH2 ARG A 43 6.132 -6.503 2.528 1.00 0.00 N ATOM 0 H ARG A 43 1.015 -2.375 3.604 1.00 0.00 H new ATOM 0 HA ARG A 43 3.736 -3.464 3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.832 -2.271 1.563 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.325 -1.353 1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.244 -4.394 1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.228 -3.323 -0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.508 -3.419 0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.372 -2.314 1.376 1.00 0.00 H new ATOM 0 HE ARG A 43 6.029 -4.041 2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.706 -5.462 -0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.100 -7.118 0.287 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.523 -6.150 3.402 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.136 -7.505 2.335 1.00 0.00 H new ATOM 681 N ASN A 44 4.986 -1.486 4.241 1.00 0.00 N ATOM 682 CA ASN A 44 5.707 -0.398 4.880 1.00 0.00 C ATOM 683 C ASN A 44 6.652 0.247 3.865 1.00 0.00 C ATOM 684 O ASN A 44 7.566 -0.404 3.361 1.00 0.00 O ATOM 685 CB ASN A 44 6.548 -0.908 6.052 1.00 0.00 C ATOM 686 CG ASN A 44 7.651 -1.850 5.566 1.00 0.00 C ATOM 687 OD1 ASN A 44 8.764 -1.446 5.273 1.00 0.00 O ATOM 688 ND2 ASN A 44 7.281 -3.126 5.497 1.00 0.00 N ATOM 0 H ASN A 44 5.552 -2.308 4.032 1.00 0.00 H new ATOM 0 HA ASN A 44 4.975 0.322 5.248 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.992 -0.064 6.580 1.00 0.00 H new ATOM 0 HB3 ASN A 44 5.908 -1.429 6.764 1.00 0.00 H new ATOM 0 HD21 ASN A 44 7.946 -3.834 5.184 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.333 -3.397 5.757 1.00 0.00 H new ATOM 695 N VAL A 45 6.401 1.520 3.596 1.00 0.00 N ATOM 696 CA VAL A 45 7.218 2.261 2.649 1.00 0.00 C ATOM 697 C VAL A 45 7.969 3.370 3.390 1.00 0.00 C ATOM 698 O VAL A 45 7.665 3.667 4.545 1.00 0.00 O ATOM 699 CB VAL A 45 6.349 2.787 1.507 1.00 0.00 C ATOM 700 CG1 VAL A 45 7.173 3.634 0.535 1.00 0.00 C ATOM 701 CG2 VAL A 45 5.649 1.640 0.776 1.00 0.00 C ATOM 0 H VAL A 45 5.643 2.057 4.017 1.00 0.00 H new ATOM 0 HA VAL A 45 7.965 1.609 2.196 1.00 0.00 H new ATOM 0 HB VAL A 45 5.580 3.427 1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.530 3.995 -0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.602 4.483 1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.974 3.027 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.037 2.043 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.396 0.963 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.014 1.096 1.476 1.00 0.00 H new ATOM 711 N ARG A 46 8.935 3.951 2.694 1.00 0.00 N ATOM 712 CA ARG A 46 9.731 5.022 3.272 1.00 0.00 C ATOM 713 C ARG A 46 9.119 6.382 2.931 1.00 0.00 C ATOM 714 O ARG A 46 8.828 6.663 1.769 1.00 0.00 O ATOM 715 CB ARG A 46 11.171 4.975 2.757 1.00 0.00 C ATOM 716 CG ARG A 46 11.677 3.534 2.672 1.00 0.00 C ATOM 717 CD ARG A 46 11.741 3.060 1.219 1.00 0.00 C ATOM 718 NE ARG A 46 12.164 1.642 1.167 1.00 0.00 N ATOM 719 CZ ARG A 46 12.023 0.850 0.083 1.00 0.00 C ATOM 720 NH1 ARG A 46 11.468 1.330 -1.050 1.00 0.00 N ATOM 721 NH2 ARG A 46 12.436 -0.402 0.147 1.00 0.00 N ATOM 0 H ARG A 46 9.185 3.702 1.737 1.00 0.00 H new ATOM 0 HA ARG A 46 9.738 4.884 4.353 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.224 5.441 1.773 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.817 5.552 3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.666 3.465 3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.019 2.879 3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.765 3.174 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.441 3.678 0.657 1.00 0.00 H new ATOM 0 HE ARG A 46 12.588 1.239 2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.151 2.299 -1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.366 0.724 -1.864 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.854 -0.758 1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.337 -1.014 -0.663 1.00 0.00 H new ATOM 734 N GLY A 47 8.941 7.191 3.965 1.00 0.00 N ATOM 735 CA GLY A 47 8.369 8.515 3.790 1.00 0.00 C ATOM 736 C GLY A 47 6.859 8.495 4.032 1.00 0.00 C ATOM 737 O GLY A 47 6.291 7.453 4.351 1.00 0.00 O ATOM 0 H GLY A 47 9.183 6.955 4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.842 9.214 4.480 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.575 8.874 2.782 1.00 0.00 H new ATOM 741 N PRO A 48 6.235 9.692 3.867 1.00 0.00 N ATOM 742 CA PRO A 48 4.802 9.823 4.064 1.00 0.00 C ATOM 743 C PRO A 48 4.030 9.221 2.888 1.00 0.00 C ATOM 744 O PRO A 48 4.454 9.333 1.739 1.00 0.00 O ATOM 745 CB PRO A 48 4.562 11.315 4.230 1.00 0.00 C ATOM 746 CG PRO A 48 5.792 12.001 3.659 1.00 0.00 C ATOM 747 CD PRO A 48 6.876 10.949 3.490 1.00 0.00 C ATOM 0 HA PRO A 48 4.446 9.276 4.937 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.661 11.627 3.702 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.422 11.574 5.280 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.559 12.467 2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 48 6.131 12.794 4.325 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.239 10.916 2.463 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.736 11.161 4.125 1.00 0.00 H new ATOM 755 N VAL A 49 2.910 8.593 3.217 1.00 0.00 N ATOM 756 CA VAL A 49 2.075 7.972 2.202 1.00 0.00 C ATOM 757 C VAL A 49 0.737 8.709 2.127 1.00 0.00 C ATOM 758 O VAL A 49 0.478 9.615 2.920 1.00 0.00 O ATOM 759 CB VAL A 49 1.919 6.479 2.495 1.00 0.00 C ATOM 760 CG1 VAL A 49 0.494 6.155 2.949 1.00 0.00 C ATOM 761 CG2 VAL A 49 2.311 5.638 1.279 1.00 0.00 C ATOM 0 H VAL A 49 2.562 8.501 4.171 1.00 0.00 H new ATOM 0 HA VAL A 49 2.544 8.050 1.221 1.00 0.00 H new ATOM 0 HB VAL A 49 2.596 6.225 3.311 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.410 5.087 3.151 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.265 6.715 3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.210 6.432 2.164 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.191 4.580 1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.671 5.897 0.436 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.351 5.836 1.019 1.00 0.00 H new ATOM 771 N ARG A 50 -0.079 8.296 1.169 1.00 0.00 N ATOM 772 CA ARG A 50 -1.383 8.905 0.981 1.00 0.00 C ATOM 773 C ARG A 50 -2.316 7.945 0.241 1.00 0.00 C ATOM 774 O ARG A 50 -1.887 7.227 -0.660 1.00 0.00 O ATOM 775 CB ARG A 50 -1.273 10.210 0.188 1.00 0.00 C ATOM 776 CG ARG A 50 -2.656 10.808 -0.079 1.00 0.00 C ATOM 777 CD ARG A 50 -2.594 12.336 -0.122 1.00 0.00 C ATOM 778 NE ARG A 50 -3.665 12.910 0.722 1.00 0.00 N ATOM 779 CZ ARG A 50 -4.979 12.857 0.418 1.00 0.00 C ATOM 780 NH1 ARG A 50 -5.395 12.252 -0.716 1.00 0.00 N ATOM 781 NH2 ARG A 50 -5.851 13.403 1.244 1.00 0.00 N ATOM 0 H ARG A 50 0.139 7.545 0.514 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.791 9.125 1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.664 10.925 0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.765 10.023 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.043 10.430 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.350 10.490 0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.620 12.679 0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.703 12.684 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.393 13.375 1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.715 11.831 -1.349 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.390 12.216 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.529 13.857 2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.847 13.371 1.028 1.00 0.00 H new ATOM 794 N VAL A 51 -3.578 7.963 0.649 1.00 0.00 N ATOM 795 CA VAL A 51 -4.575 7.104 0.037 1.00 0.00 C ATOM 796 C VAL A 51 -4.503 7.248 -1.485 1.00 0.00 C ATOM 797 O VAL A 51 -4.236 8.335 -1.996 1.00 0.00 O ATOM 798 CB VAL A 51 -5.960 7.423 0.602 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.061 7.009 -0.377 1.00 0.00 C ATOM 800 CG2 VAL A 51 -6.162 6.760 1.966 1.00 0.00 C ATOM 0 H VAL A 51 -3.931 8.560 1.397 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.375 6.059 0.275 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.024 8.502 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.035 7.247 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.934 7.548 -1.316 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.998 5.937 -0.563 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.155 7.003 2.345 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.068 5.679 1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.408 7.125 2.663 1.00 0.00 H new ATOM 810 N GLY A 52 -4.744 6.138 -2.166 1.00 0.00 N ATOM 811 CA GLY A 52 -4.709 6.128 -3.619 1.00 0.00 C ATOM 812 C GLY A 52 -3.329 5.712 -4.131 1.00 0.00 C ATOM 813 O GLY A 52 -3.209 5.157 -5.222 1.00 0.00 O ATOM 0 H GLY A 52 -4.964 5.238 -1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.465 5.441 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.959 7.119 -3.999 1.00 0.00 H new ATOM 817 N ASP A 53 -2.321 5.996 -3.319 1.00 0.00 N ATOM 818 CA ASP A 53 -0.953 5.659 -3.677 1.00 0.00 C ATOM 819 C ASP A 53 -0.913 4.233 -4.230 1.00 0.00 C ATOM 820 O ASP A 53 -1.340 3.292 -3.563 1.00 0.00 O ATOM 821 CB ASP A 53 -0.034 5.719 -2.455 1.00 0.00 C ATOM 822 CG ASP A 53 1.255 4.904 -2.576 1.00 0.00 C ATOM 823 OD1 ASP A 53 2.286 5.407 -3.048 1.00 0.00 O ATOM 824 OD2 ASP A 53 1.173 3.688 -2.156 1.00 0.00 O ATOM 0 H ASP A 53 -2.424 6.456 -2.414 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.611 6.378 -4.421 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.228 6.760 -2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.588 5.368 -1.585 1.00 0.00 H new ATOM 830 N ILE A 54 -0.395 4.119 -5.444 1.00 0.00 N ATOM 831 CA ILE A 54 -0.293 2.823 -6.095 1.00 0.00 C ATOM 832 C ILE A 54 1.177 2.525 -6.400 1.00 0.00 C ATOM 833 O ILE A 54 1.930 3.421 -6.777 1.00 0.00 O ATOM 834 CB ILE A 54 -1.200 2.769 -7.325 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.660 2.554 -6.920 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.718 1.708 -8.316 1.00 0.00 C ATOM 837 CD1 ILE A 54 -3.608 2.982 -8.041 1.00 0.00 C ATOM 0 H ILE A 54 -0.042 4.902 -5.994 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.648 2.034 -5.432 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.145 3.732 -7.833 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.824 1.503 -6.681 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.878 3.124 -6.017 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.381 1.691 -9.181 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.295 1.946 -8.640 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.725 0.730 -7.834 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.639 2.819 -7.728 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.458 4.039 -8.260 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.403 2.393 -8.935 1.00 0.00 H new ATOM 849 N LEU A 55 1.540 1.263 -6.228 1.00 0.00 N ATOM 850 CA LEU A 55 2.906 0.837 -6.481 1.00 0.00 C ATOM 851 C LEU A 55 2.916 -0.659 -6.806 1.00 0.00 C ATOM 852 O LEU A 55 2.047 -1.403 -6.353 1.00 0.00 O ATOM 853 CB LEU A 55 3.812 1.217 -5.307 1.00 0.00 C ATOM 854 CG LEU A 55 3.434 0.623 -3.949 1.00 0.00 C ATOM 855 CD1 LEU A 55 3.865 -0.841 -3.850 1.00 0.00 C ATOM 856 CD2 LEU A 55 4.004 1.467 -2.806 1.00 0.00 C ATOM 0 H LEU A 55 0.912 0.522 -5.917 1.00 0.00 H new ATOM 0 HA LEU A 55 3.313 1.356 -7.349 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.830 0.909 -5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.820 2.303 -5.217 1.00 0.00 H new ATOM 0 HG LEU A 55 2.348 0.644 -3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.584 -1.238 -2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.373 -1.419 -4.632 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.946 -0.911 -3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.722 1.024 -1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.091 1.499 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.606 2.480 -2.868 1.00 0.00 H new ATOM 868 N ILE A 56 3.909 -1.055 -7.588 1.00 0.00 N ATOM 869 CA ILE A 56 4.044 -2.448 -7.979 1.00 0.00 C ATOM 870 C ILE A 56 5.274 -3.049 -7.295 1.00 0.00 C ATOM 871 O ILE A 56 6.261 -2.352 -7.063 1.00 0.00 O ATOM 872 CB ILE A 56 4.064 -2.575 -9.505 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.044 -1.635 -10.147 1.00 0.00 C ATOM 874 CG2 ILE A 56 3.855 -4.030 -9.934 1.00 0.00 C ATOM 875 CD1 ILE A 56 2.674 -2.107 -11.556 1.00 0.00 C ATOM 0 H ILE A 56 4.628 -0.436 -7.962 1.00 0.00 H new ATOM 0 HA ILE A 56 3.181 -3.024 -7.645 1.00 0.00 H new ATOM 0 HB ILE A 56 5.048 -2.271 -9.862 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.148 -1.588 -9.528 1.00 0.00 H new ATOM 0 HG13 ILE A 56 3.453 -0.626 -10.193 1.00 0.00 H new ATOM 0 HG21 ILE A 56 3.873 -4.095 -11.022 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.651 -4.649 -9.520 1.00 0.00 H new ATOM 0 HG23 ILE A 56 2.892 -4.383 -9.566 1.00 0.00 H new ATOM 0 HD11 ILE A 56 1.947 -1.421 -11.990 1.00 0.00 H new ATOM 0 HD12 ILE A 56 3.568 -2.130 -12.179 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.243 -3.107 -11.503 1.00 0.00 H new