USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 166:sc=-0.00384 (180deg=-0.0588) USER MOD Single : A 12 THR OG1 : rot 70:sc= 1.3 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.671 1.953 -6.600 1.00 0.00 N ATOM 2 CA ARG A 1 -16.318 2.397 -5.225 1.00 0.00 C ATOM 3 C ARG A 1 -15.068 3.271 -5.233 1.00 0.00 C ATOM 4 O ARG A 1 -13.946 2.767 -5.239 1.00 0.00 O ATOM 5 CB ARG A 1 -16.091 1.160 -4.357 1.00 0.00 C ATOM 6 CG ARG A 1 -16.138 1.450 -2.863 1.00 0.00 C ATOM 7 CD ARG A 1 -17.422 0.937 -2.232 1.00 0.00 C ATOM 8 NE ARG A 1 -18.356 2.020 -1.931 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.180 2.561 -2.827 1.00 0.00 C ATOM 10 NH1 ARG A 1 -19.192 2.123 -4.080 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.996 3.543 -2.469 1.00 0.00 N ATOM 0 H1 ARG A 1 -17.525 1.360 -6.565 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.851 2.785 -7.198 1.00 0.00 H new ATOM 0 H3 ARG A 1 -15.884 1.403 -7.000 1.00 0.00 H new ATOM 0 HA ARG A 1 -17.135 2.995 -4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.847 0.413 -4.598 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -15.123 0.725 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -15.281 0.985 -2.375 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -16.055 2.524 -2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -17.898 0.225 -2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.185 0.398 -1.315 1.00 0.00 H new ATOM 0 HE ARG A 1 -18.378 2.383 -0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.568 1.367 -4.362 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.826 2.542 -4.761 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.993 3.884 -1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -20.627 3.957 -3.155 1.00 0.00 H new ATOM 27 N VAL A 2 -15.273 4.584 -5.233 1.00 0.00 N ATOM 28 CA VAL A 2 -14.165 5.530 -5.240 1.00 0.00 C ATOM 29 C VAL A 2 -13.768 5.921 -3.819 1.00 0.00 C ATOM 30 O VAL A 2 -14.555 5.780 -2.884 1.00 0.00 O ATOM 31 CB VAL A 2 -14.517 6.802 -6.038 1.00 0.00 C ATOM 32 CG1 VAL A 2 -15.694 7.528 -5.402 1.00 0.00 C ATOM 33 CG2 VAL A 2 -13.309 7.720 -6.144 1.00 0.00 C ATOM 0 H VAL A 2 -16.197 5.016 -5.228 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.324 5.032 -5.723 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.807 6.504 -7.046 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.926 8.422 -5.981 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.563 6.870 -5.388 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.438 7.813 -4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.578 8.611 -6.711 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.983 8.010 -5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.499 7.198 -6.653 1.00 0.00 H new ATOM 43 N LYS A 3 -12.541 6.411 -3.666 1.00 0.00 N ATOM 44 CA LYS A 3 -12.038 6.824 -2.360 1.00 0.00 C ATOM 45 C LYS A 3 -11.885 5.623 -1.430 1.00 0.00 C ATOM 46 O LYS A 3 -12.828 5.234 -0.741 1.00 0.00 O ATOM 47 CB LYS A 3 -12.974 7.858 -1.727 1.00 0.00 C ATOM 48 CG LYS A 3 -12.267 8.829 -0.795 1.00 0.00 C ATOM 49 CD LYS A 3 -12.030 8.213 0.576 1.00 0.00 C ATOM 50 CE LYS A 3 -10.593 7.748 0.739 1.00 0.00 C ATOM 51 NZ LYS A 3 -9.653 8.892 0.892 1.00 0.00 N ATOM 0 H LYS A 3 -11.877 6.532 -4.431 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.057 7.276 -2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.468 8.422 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.754 7.338 -1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.313 9.125 -1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.864 9.735 -0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.267 8.943 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.705 7.369 0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.519 7.098 1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.303 7.154 -0.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.735 8.543 1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.525 9.361 -0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.042 9.572 1.577 1.00 0.00 H new ATOM 65 N ARG A 4 -10.688 5.041 -1.417 1.00 0.00 N ATOM 66 CA ARG A 4 -10.409 3.887 -0.572 1.00 0.00 C ATOM 67 C ARG A 4 -11.292 2.703 -0.955 1.00 0.00 C ATOM 68 O ARG A 4 -12.516 2.766 -0.840 1.00 0.00 O ATOM 69 CB ARG A 4 -10.622 4.240 0.902 1.00 0.00 C ATOM 70 CG ARG A 4 -9.993 3.245 1.865 1.00 0.00 C ATOM 71 CD ARG A 4 -8.541 3.591 2.150 1.00 0.00 C ATOM 72 NE ARG A 4 -8.035 2.894 3.332 1.00 0.00 N ATOM 73 CZ ARG A 4 -8.392 3.195 4.579 1.00 0.00 C ATOM 74 NH1 ARG A 4 -9.252 4.178 4.813 1.00 0.00 N ATOM 75 NH2 ARG A 4 -7.884 2.509 5.596 1.00 0.00 N ATOM 0 H ARG A 4 -9.898 5.351 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.367 3.604 -0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.207 5.230 1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -11.692 4.299 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.556 3.234 2.798 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.054 2.241 1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.930 3.331 1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.446 4.667 2.295 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.370 2.133 3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.644 4.709 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.521 4.403 5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.222 1.753 5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.156 2.738 6.552 1.00 0.00 H new ATOM 89 N VAL A 5 -10.662 1.624 -1.409 1.00 0.00 N ATOM 90 CA VAL A 5 -11.392 0.425 -1.805 1.00 0.00 C ATOM 91 C VAL A 5 -11.363 -0.621 -0.696 1.00 0.00 C ATOM 92 O VAL A 5 -12.388 -0.921 -0.085 1.00 0.00 O ATOM 93 CB VAL A 5 -10.812 -0.190 -3.096 1.00 0.00 C ATOM 94 CG1 VAL A 5 -11.783 -1.200 -3.688 1.00 0.00 C ATOM 95 CG2 VAL A 5 -10.482 0.897 -4.109 1.00 0.00 C ATOM 0 H VAL A 5 -9.649 1.555 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.423 0.727 -1.992 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.888 -0.710 -2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.358 -1.624 -4.598 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.964 -1.997 -2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.725 -0.704 -3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.074 0.442 -5.012 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.388 1.449 -4.358 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.747 1.580 -3.683 1.00 0.00 H new ATOM 105 N TRP A 6 -10.179 -1.172 -0.439 1.00 0.00 N ATOM 106 CA TRP A 6 -10.015 -2.182 0.601 1.00 0.00 C ATOM 107 C TRP A 6 -9.360 -1.575 1.841 1.00 0.00 C ATOM 108 O TRP A 6 -8.525 -0.676 1.732 1.00 0.00 O ATOM 109 CB TRP A 6 -9.174 -3.351 0.082 1.00 0.00 C ATOM 110 CG TRP A 6 -9.378 -3.635 -1.375 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.533 -3.477 -2.085 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.401 -4.125 -2.300 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.334 -3.840 -3.395 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.033 -4.241 -3.553 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.051 -4.477 -2.192 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.362 -4.694 -4.687 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.387 -4.925 -3.319 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.045 -5.030 -4.552 1.00 0.00 C ATOM 0 H TRP A 6 -9.321 -0.936 -0.937 1.00 0.00 H new ATOM 0 HA TRP A 6 -11.002 -2.554 0.875 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.120 -3.136 0.258 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.417 -4.245 0.656 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.467 -3.119 -1.677 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.040 -3.815 -4.131 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.537 -4.400 -1.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.865 -4.777 -5.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.345 -5.198 -3.248 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.499 -5.384 -5.414 1.00 0.00 H new ATOM 129 N PRO A 7 -9.741 -2.048 3.042 1.00 0.00 N ATOM 130 CA PRO A 7 -9.201 -1.534 4.297 1.00 0.00 C ATOM 131 C PRO A 7 -7.938 -2.256 4.766 1.00 0.00 C ATOM 132 O PRO A 7 -6.897 -1.630 4.962 1.00 0.00 O ATOM 133 CB PRO A 7 -10.348 -1.777 5.276 1.00 0.00 C ATOM 134 CG PRO A 7 -11.093 -2.961 4.740 1.00 0.00 C ATOM 135 CD PRO A 7 -10.744 -3.100 3.274 1.00 0.00 C ATOM 0 HA PRO A 7 -8.889 -0.494 4.204 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.971 -1.973 6.280 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.997 -0.904 5.344 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.819 -3.864 5.285 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.167 -2.826 4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.343 -4.089 3.052 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.620 -2.962 2.641 1.00 0.00 H new ATOM 143 N LEU A 8 -8.035 -3.567 4.961 1.00 0.00 N ATOM 144 CA LEU A 8 -6.899 -4.354 5.429 1.00 0.00 C ATOM 145 C LEU A 8 -6.116 -4.947 4.264 1.00 0.00 C ATOM 146 O LEU A 8 -4.906 -5.145 4.356 1.00 0.00 O ATOM 147 CB LEU A 8 -7.374 -5.473 6.358 1.00 0.00 C ATOM 148 CG LEU A 8 -8.243 -6.544 5.693 1.00 0.00 C ATOM 149 CD1 LEU A 8 -7.674 -7.932 5.941 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.676 -6.459 6.199 1.00 0.00 C ATOM 0 H LEU A 8 -8.886 -4.106 4.803 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.237 -3.685 5.979 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.500 -5.956 6.796 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.937 -5.028 7.179 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.243 -6.362 4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.308 -8.676 5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.667 -7.991 5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.639 -8.125 7.013 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.279 -7.228 5.715 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.690 -6.612 7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.086 -5.476 5.966 1.00 0.00 H new ATOM 162 N VAL A 9 -6.812 -5.234 3.172 1.00 0.00 N ATOM 163 CA VAL A 9 -6.181 -5.807 1.995 1.00 0.00 C ATOM 164 C VAL A 9 -4.985 -4.974 1.548 1.00 0.00 C ATOM 165 O VAL A 9 -3.859 -5.467 1.487 1.00 0.00 O ATOM 166 CB VAL A 9 -7.177 -5.930 0.832 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.576 -6.743 -0.299 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.483 -6.549 1.304 1.00 0.00 C ATOM 0 H VAL A 9 -7.816 -5.078 3.079 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.836 -6.803 2.273 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.392 -4.929 0.458 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.296 -6.820 -1.114 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.671 -6.253 -0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.329 -7.741 0.062 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.173 -6.626 0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.290 -7.543 1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.924 -5.922 2.079 1.00 0.00 H new ATOM 178 N ILE A 10 -5.241 -3.710 1.239 1.00 0.00 N ATOM 179 CA ILE A 10 -4.191 -2.803 0.801 1.00 0.00 C ATOM 180 C ILE A 10 -3.098 -2.684 1.855 1.00 0.00 C ATOM 181 O ILE A 10 -1.911 -2.798 1.550 1.00 0.00 O ATOM 182 CB ILE A 10 -4.752 -1.398 0.486 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.818 -1.488 -0.608 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.634 -0.452 0.070 1.00 0.00 C ATOM 185 CD1 ILE A 10 -5.263 -1.850 -1.969 1.00 0.00 C ATOM 0 H ILE A 10 -6.169 -3.290 1.284 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.767 -3.224 -0.111 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.213 -0.999 1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.561 -2.231 -0.319 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.335 -0.531 -0.679 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.051 0.531 -0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.909 -0.368 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.140 -0.841 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.076 -1.895 -2.693 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.541 -1.095 -2.280 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.771 -2.821 -1.915 1.00 0.00 H new ATOM 197 N ARG A 11 -3.508 -2.457 3.097 1.00 0.00 N ATOM 198 CA ARG A 11 -2.574 -2.321 4.206 1.00 0.00 C ATOM 199 C ARG A 11 -1.636 -3.524 4.301 1.00 0.00 C ATOM 200 O ARG A 11 -0.575 -3.446 4.924 1.00 0.00 O ATOM 201 CB ARG A 11 -3.337 -2.145 5.521 1.00 0.00 C ATOM 202 CG ARG A 11 -3.080 -0.808 6.197 1.00 0.00 C ATOM 203 CD ARG A 11 -4.337 -0.263 6.861 1.00 0.00 C ATOM 204 NE ARG A 11 -4.092 0.140 8.245 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.510 1.285 8.591 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.116 2.146 7.660 1.00 0.00 N ATOM 207 NH2 ARG A 11 -3.321 1.571 9.873 1.00 0.00 N ATOM 0 H ARG A 11 -4.489 -2.363 3.362 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.965 -1.436 4.021 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.405 -2.246 5.328 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.059 -2.948 6.204 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.294 -0.923 6.944 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.717 -0.091 5.460 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.706 0.592 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.119 -1.022 6.837 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.384 -0.494 8.989 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.259 1.931 6.673 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.670 3.022 7.932 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.622 0.913 10.592 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.875 2.449 10.139 1.00 0.00 H new ATOM 221 N THR A 12 -2.022 -4.631 3.673 1.00 0.00 N ATOM 222 CA THR A 12 -1.205 -5.835 3.682 1.00 0.00 C ATOM 223 C THR A 12 -0.137 -5.732 2.609 1.00 0.00 C ATOM 224 O THR A 12 1.047 -5.948 2.865 1.00 0.00 O ATOM 225 CB THR A 12 -2.073 -7.073 3.447 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.091 -7.165 4.428 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.289 -8.368 3.477 1.00 0.00 C ATOM 0 H THR A 12 -2.895 -4.717 3.153 1.00 0.00 H new ATOM 0 HA THR A 12 -0.727 -5.932 4.657 1.00 0.00 H new ATOM 0 HB THR A 12 -2.495 -6.945 2.450 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.746 -6.449 4.288 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.964 -9.206 3.304 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.526 -8.350 2.699 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.812 -8.482 4.450 1.00 0.00 H new ATOM 235 N VAL A 13 -0.570 -5.377 1.408 1.00 0.00 N ATOM 236 CA VAL A 13 0.334 -5.213 0.291 1.00 0.00 C ATOM 237 C VAL A 13 1.316 -4.088 0.576 1.00 0.00 C ATOM 238 O VAL A 13 2.487 -4.160 0.205 1.00 0.00 O ATOM 239 CB VAL A 13 -0.429 -4.904 -1.010 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.520 -4.901 -2.199 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.555 -5.904 -1.219 1.00 0.00 C ATOM 0 H VAL A 13 -1.549 -5.197 1.187 1.00 0.00 H new ATOM 0 HA VAL A 13 0.873 -6.152 0.161 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.869 -3.910 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.038 -4.681 -3.109 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.287 -4.141 -2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.992 -5.879 -2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.083 -5.670 -2.143 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.141 -6.910 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.250 -5.850 -0.381 1.00 0.00 H new ATOM 251 N ILE A 14 0.828 -3.050 1.252 1.00 0.00 N ATOM 252 CA ILE A 14 1.660 -1.913 1.601 1.00 0.00 C ATOM 253 C ILE A 14 2.803 -2.348 2.510 1.00 0.00 C ATOM 254 O ILE A 14 3.930 -1.872 2.383 1.00 0.00 O ATOM 255 CB ILE A 14 0.840 -0.802 2.297 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.179 -0.207 1.322 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.756 0.289 2.835 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.059 0.855 1.945 1.00 0.00 C ATOM 0 H ILE A 14 -0.140 -2.978 1.566 1.00 0.00 H new ATOM 0 HA ILE A 14 2.067 -1.510 0.673 1.00 0.00 H new ATOM 0 HB ILE A 14 0.306 -1.245 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.351 0.224 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.808 -1.007 0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.158 1.060 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.449 -0.141 3.558 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.318 0.731 2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.757 1.233 1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.616 0.424 2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.439 1.674 2.309 1.00 0.00 H new ATOM 270 N ALA A 15 2.498 -3.261 3.424 1.00 0.00 N ATOM 271 CA ALA A 15 3.495 -3.772 4.355 1.00 0.00 C ATOM 272 C ALA A 15 4.616 -4.499 3.617 1.00 0.00 C ATOM 273 O ALA A 15 5.721 -4.644 4.139 1.00 0.00 O ATOM 274 CB ALA A 15 2.839 -4.698 5.368 1.00 0.00 C ATOM 0 H ALA A 15 1.568 -3.663 3.540 1.00 0.00 H new ATOM 0 HA ALA A 15 3.935 -2.925 4.882 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.593 -5.074 6.059 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.079 -4.149 5.924 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.374 -5.535 4.848 1.00 0.00 H new ATOM 280 N GLY A 16 4.323 -4.958 2.401 1.00 0.00 N ATOM 281 CA GLY A 16 5.320 -5.666 1.619 1.00 0.00 C ATOM 282 C GLY A 16 5.732 -4.923 0.359 1.00 0.00 C ATOM 283 O GLY A 16 6.608 -5.382 -0.376 1.00 0.00 O ATOM 0 H GLY A 16 3.416 -4.852 1.946 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.202 -5.838 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.928 -6.645 1.344 1.00 0.00 H new ATOM 287 N TYR A 17 5.108 -3.775 0.103 1.00 0.00 N ATOM 288 CA TYR A 17 5.430 -2.983 -1.081 1.00 0.00 C ATOM 289 C TYR A 17 5.757 -1.533 -0.718 1.00 0.00 C ATOM 290 O TYR A 17 6.019 -0.714 -1.599 1.00 0.00 O ATOM 291 CB TYR A 17 4.269 -3.022 -2.079 1.00 0.00 C ATOM 292 CG TYR A 17 4.631 -3.650 -3.406 1.00 0.00 C ATOM 293 CD1 TYR A 17 5.848 -3.377 -4.018 1.00 0.00 C ATOM 294 CD2 TYR A 17 3.756 -4.518 -4.047 1.00 0.00 C ATOM 295 CE1 TYR A 17 6.183 -3.951 -5.231 1.00 0.00 C ATOM 296 CE2 TYR A 17 4.082 -5.096 -5.261 1.00 0.00 C ATOM 297 CZ TYR A 17 5.296 -4.808 -5.847 1.00 0.00 C ATOM 298 OH TYR A 17 5.626 -5.382 -7.054 1.00 0.00 O ATOM 0 H TYR A 17 4.381 -3.375 0.696 1.00 0.00 H new ATOM 0 HA TYR A 17 6.316 -3.423 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.441 -3.577 -1.638 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.916 -2.006 -2.252 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.544 -2.705 -3.538 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.804 -4.746 -3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.134 -3.729 -5.693 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.390 -5.768 -5.746 1.00 0.00 H new ATOM 0 HH TYR A 17 4.893 -5.961 -7.352 1.00 0.00 H new ATOM 308 N ASN A 18 5.737 -1.216 0.575 1.00 0.00 N ATOM 309 CA ASN A 18 6.031 0.140 1.026 1.00 0.00 C ATOM 310 C ASN A 18 6.834 0.134 2.324 1.00 0.00 C ATOM 311 O ASN A 18 7.790 0.895 2.474 1.00 0.00 O ATOM 312 CB ASN A 18 4.734 0.925 1.217 1.00 0.00 C ATOM 313 CG ASN A 18 4.914 2.410 0.970 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.943 3.207 1.907 1.00 0.00 O ATOM 315 ND2 ASN A 18 5.036 2.789 -0.296 1.00 0.00 N ATOM 0 H ASN A 18 5.522 -1.875 1.323 1.00 0.00 H new ATOM 0 HA ASN A 18 6.635 0.624 0.258 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.974 0.536 0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.365 0.770 2.231 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.160 3.776 -0.523 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.006 2.094 -1.042 1.00 0.00 H new ATOM 322 N LEU A 19 6.445 -0.726 3.260 1.00 0.00 N ATOM 323 CA LEU A 19 7.142 -0.818 4.540 1.00 0.00 C ATOM 324 C LEU A 19 8.235 -1.886 4.493 1.00 0.00 C ATOM 325 O LEU A 19 8.704 -2.354 5.531 1.00 0.00 O ATOM 326 CB LEU A 19 6.155 -1.129 5.664 1.00 0.00 C ATOM 327 CG LEU A 19 5.255 0.039 6.076 1.00 0.00 C ATOM 328 CD1 LEU A 19 3.854 -0.455 6.405 1.00 0.00 C ATOM 329 CD2 LEU A 19 5.854 0.778 7.264 1.00 0.00 C ATOM 0 H LEU A 19 5.657 -1.365 3.159 1.00 0.00 H new ATOM 0 HA LEU A 19 7.611 0.146 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.524 -1.962 5.353 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.715 -1.462 6.538 1.00 0.00 H new ATOM 0 HG LEU A 19 5.185 0.732 5.238 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.229 0.390 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.424 -0.940 5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.904 -1.169 7.227 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.202 1.605 7.544 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.953 0.093 8.106 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.836 1.166 6.994 1.00 0.00 H new ATOM 341 N TYR A 20 8.638 -2.263 3.284 1.00 0.00 N ATOM 342 CA TYR A 20 9.676 -3.268 3.094 1.00 0.00 C ATOM 343 C TYR A 20 10.321 -3.102 1.725 1.00 0.00 C ATOM 344 O TYR A 20 11.539 -2.953 1.613 1.00 0.00 O ATOM 345 CB TYR A 20 9.090 -4.674 3.233 1.00 0.00 C ATOM 346 CG TYR A 20 10.089 -5.704 3.712 1.00 0.00 C ATOM 347 CD1 TYR A 20 10.293 -5.922 5.069 1.00 0.00 C ATOM 348 CD2 TYR A 20 10.826 -6.458 2.808 1.00 0.00 C ATOM 349 CE1 TYR A 20 11.204 -6.861 5.511 1.00 0.00 C ATOM 350 CE2 TYR A 20 11.740 -7.399 3.242 1.00 0.00 C ATOM 351 CZ TYR A 20 11.925 -7.597 4.594 1.00 0.00 C ATOM 352 OH TYR A 20 12.835 -8.533 5.030 1.00 0.00 O ATOM 0 H TYR A 20 8.258 -1.884 2.416 1.00 0.00 H new ATOM 0 HA TYR A 20 10.437 -3.131 3.862 1.00 0.00 H new ATOM 0 HB2 TYR A 20 8.252 -4.642 3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.691 -4.989 2.269 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.730 -5.348 5.790 1.00 0.00 H new ATOM 0 HD2 TYR A 20 10.682 -6.306 1.748 1.00 0.00 H new ATOM 0 HE1 TYR A 20 11.351 -7.018 6.569 1.00 0.00 H new ATOM 0 HE2 TYR A 20 12.306 -7.976 2.526 1.00 0.00 H new ATOM 0 HH TYR A 20 13.257 -8.964 4.257 1.00 0.00 H new ATOM 362 N ARG A 21 9.494 -3.125 0.686 1.00 0.00 N ATOM 363 CA ARG A 21 9.969 -2.973 -0.675 1.00 0.00 C ATOM 364 C ARG A 21 10.444 -1.547 -0.925 1.00 0.00 C ATOM 365 O ARG A 21 11.508 -1.327 -1.502 1.00 0.00 O ATOM 366 CB ARG A 21 8.866 -3.342 -1.669 1.00 0.00 C ATOM 367 CG ARG A 21 9.371 -4.103 -2.884 1.00 0.00 C ATOM 368 CD ARG A 21 9.174 -5.602 -2.723 1.00 0.00 C ATOM 369 NE ARG A 21 10.344 -6.248 -2.134 1.00 0.00 N ATOM 370 CZ ARG A 21 10.315 -7.443 -1.547 1.00 0.00 C ATOM 371 NH1 ARG A 21 9.180 -8.127 -1.471 1.00 0.00 N ATOM 372 NH2 ARG A 21 11.425 -7.957 -1.036 1.00 0.00 N ATOM 0 H ARG A 21 8.485 -3.249 0.767 1.00 0.00 H new ATOM 0 HA ARG A 21 10.813 -3.648 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.116 -3.946 -1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.369 -2.431 -2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.845 -3.759 -3.775 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.429 -3.888 -3.036 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.303 -5.788 -2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.966 -6.047 -3.696 1.00 0.00 H new ATOM 0 HE ARG A 21 11.236 -5.755 -2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.323 -7.738 -1.864 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.165 -9.042 -1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.301 -7.437 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.403 -8.872 -0.586 1.00 0.00 H new ATOM 386 N ALA A 22 9.646 -0.581 -0.484 1.00 0.00 N ATOM 387 CA ALA A 22 9.983 0.827 -0.657 1.00 0.00 C ATOM 388 C ALA A 22 11.074 1.254 0.319 1.00 0.00 C ATOM 389 O ALA A 22 11.956 2.041 -0.027 1.00 0.00 O ATOM 390 CB ALA A 22 8.746 1.693 -0.479 1.00 0.00 C ATOM 0 H ALA A 22 8.761 -0.747 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 22 10.364 0.961 -1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.014 2.741 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.997 1.414 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.340 1.546 0.522 1.00 0.00 H new ATOM 396 N ILE A 23 11.007 0.732 1.541 1.00 0.00 N ATOM 397 CA ILE A 23 11.987 1.059 2.569 1.00 0.00 C ATOM 398 C ILE A 23 13.410 0.840 2.068 1.00 0.00 C ATOM 399 O ILE A 23 14.236 1.752 2.091 1.00 0.00 O ATOM 400 CB ILE A 23 11.765 0.218 3.844 1.00 0.00 C ATOM 401 CG1 ILE A 23 10.326 0.374 4.342 1.00 0.00 C ATOM 402 CG2 ILE A 23 12.751 0.628 4.930 1.00 0.00 C ATOM 403 CD1 ILE A 23 9.931 1.810 4.612 1.00 0.00 C ATOM 0 H ILE A 23 10.283 0.080 1.842 1.00 0.00 H new ATOM 0 HA ILE A 23 11.852 2.114 2.809 1.00 0.00 H new ATOM 0 HB ILE A 23 11.935 -0.831 3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.646 -0.048 3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.202 -0.206 5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.581 0.025 5.822 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.769 0.471 4.575 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.609 1.681 5.171 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.899 1.844 4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.587 2.230 5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.022 2.391 3.694 1.00 0.00 H new ATOM 415 N LYS A 24 13.684 -0.377 1.618 1.00 0.00 N ATOM 416 CA LYS A 24 15.004 -0.732 1.110 1.00 0.00 C ATOM 417 C LYS A 24 15.469 0.261 0.049 1.00 0.00 C ATOM 418 O LYS A 24 16.661 0.550 -0.069 1.00 0.00 O ATOM 419 CB LYS A 24 14.987 -2.146 0.530 1.00 0.00 C ATOM 420 CG LYS A 24 14.621 -3.216 1.547 1.00 0.00 C ATOM 421 CD LYS A 24 15.856 -3.916 2.092 1.00 0.00 C ATOM 422 CE LYS A 24 15.815 -4.016 3.609 1.00 0.00 C ATOM 423 NZ LYS A 24 16.368 -2.797 4.261 1.00 0.00 N ATOM 0 H LYS A 24 13.007 -1.139 1.594 1.00 0.00 H new ATOM 0 HA LYS A 24 15.706 -0.697 1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.276 -2.183 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.969 -2.372 0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.066 -2.763 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.961 -3.949 1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.929 -4.915 1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.749 -3.371 1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.786 -4.167 3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.383 -4.889 3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.322 -2.905 5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.358 -2.666 3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.811 -1.967 3.975 1.00 0.00 H new ATOM 437 N LYS A 25 14.520 0.781 -0.724 1.00 0.00 N ATOM 438 CA LYS A 25 14.831 1.740 -1.777 1.00 0.00 C ATOM 439 C LYS A 25 15.048 3.133 -1.196 1.00 0.00 C ATOM 440 O LYS A 25 14.096 3.877 -0.967 1.00 0.00 O ATOM 441 CB LYS A 25 13.703 1.778 -2.810 1.00 0.00 C ATOM 442 CG LYS A 25 13.696 0.582 -3.748 1.00 0.00 C ATOM 443 CD LYS A 25 12.891 0.864 -5.006 1.00 0.00 C ATOM 444 CE LYS A 25 12.528 -0.419 -5.736 1.00 0.00 C ATOM 445 NZ LYS A 25 12.500 -0.228 -7.213 1.00 0.00 N ATOM 0 H LYS A 25 13.529 0.554 -0.640 1.00 0.00 H new ATOM 0 HA LYS A 25 15.752 1.420 -2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.747 1.826 -2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.792 2.691 -3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.720 0.326 -4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.277 -0.283 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.981 1.404 -4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.465 1.511 -5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.249 -1.197 -5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.552 -0.767 -5.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.249 -1.126 -7.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.794 0.496 -7.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.438 0.079 -7.541 1.00 0.00 H new ATOM 459 N LYS A 26 16.310 3.479 -0.958 1.00 0.00 N ATOM 460 CA LYS A 26 16.653 4.784 -0.403 1.00 0.00 C ATOM 461 C LYS A 26 16.971 5.781 -1.513 1.00 0.00 C ATOM 462 O LYS A 26 17.752 5.426 -2.419 1.00 0.00 O ATOM 463 CB LYS A 26 17.846 4.660 0.545 1.00 0.00 C ATOM 464 CG LYS A 26 19.059 3.996 -0.088 1.00 0.00 C ATOM 465 CD LYS A 26 20.325 4.807 0.147 1.00 0.00 C ATOM 466 CE LYS A 26 21.524 3.906 0.400 1.00 0.00 C ATOM 467 NZ LYS A 26 21.833 3.788 1.853 1.00 0.00 N ATOM 468 OXT LYS A 26 16.434 6.907 -1.466 1.00 0.00 O ATOM 0 H LYS A 26 17.111 2.874 -1.141 1.00 0.00 H new ATOM 0 HA LYS A 26 15.792 5.152 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.127 5.654 0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.545 4.087 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 26 19.185 2.995 0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.894 3.880 -1.159 1.00 0.00 H new ATOM 0 HD2 LYS A 26 20.520 5.439 -0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 26 20.181 5.470 1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 26 21.327 2.916 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 26 22.393 4.302 -0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 22.656 3.166 1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 22.046 4.729 2.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 21.013 3.386 2.351 1.00 0.00 H new TER 482 LYS A 26