USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= 0.87 (180deg=0.691) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.647 -6.245 3.121 1.00 0.00 N ATOM 11 CA LEU A 2 6.114 -7.287 2.219 1.00 0.00 C ATOM 12 C LEU A 2 6.136 -6.849 0.731 1.00 0.00 C ATOM 13 O LEU A 2 6.223 -5.647 0.458 1.00 0.00 O ATOM 14 CB LEU A 2 4.678 -7.641 2.671 1.00 0.00 C ATOM 15 CG LEU A 2 4.553 -8.204 4.101 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.081 -8.449 4.435 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.305 -9.524 4.279 1.00 0.00 C ATOM 0 HA LEU A 2 6.755 -8.166 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.061 -6.746 2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.266 -8.371 1.974 1.00 0.00 H new ATOM 0 HG LEU A 2 4.992 -7.463 4.769 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.999 -8.847 5.446 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.532 -7.510 4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.662 -9.165 3.728 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.184 -9.876 5.303 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.904 -10.267 3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.364 -9.370 4.071 1.00 0.00 H new ATOM 29 N PRO A 3 6.053 -7.783 -0.242 1.00 0.00 N ATOM 30 CA PRO A 3 5.956 -7.454 -1.670 1.00 0.00 C ATOM 31 C PRO A 3 4.721 -6.599 -1.987 1.00 0.00 C ATOM 32 O PRO A 3 3.675 -6.782 -1.363 1.00 0.00 O ATOM 33 CB PRO A 3 5.896 -8.797 -2.410 1.00 0.00 C ATOM 34 CG PRO A 3 6.545 -9.775 -1.433 1.00 0.00 C ATOM 35 CD PRO A 3 6.109 -9.231 -0.075 1.00 0.00 C ATOM 0 HA PRO A 3 6.813 -6.857 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.870 -9.082 -2.640 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.436 -8.758 -3.356 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.197 -10.796 -1.591 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.630 -9.789 -1.534 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.138 -9.631 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.816 -9.510 0.706 1.00 0.00 H new ATOM 43 N ARG A 4 4.799 -5.710 -2.990 1.00 0.00 N ATOM 44 CA ARG A 4 3.733 -4.731 -3.318 1.00 0.00 C ATOM 45 C ARG A 4 2.347 -5.351 -3.543 1.00 0.00 C ATOM 46 O ARG A 4 1.347 -4.765 -3.134 1.00 0.00 O ATOM 47 CB ARG A 4 4.183 -3.801 -4.466 1.00 0.00 C ATOM 48 CG ARG A 4 4.424 -4.497 -5.816 1.00 0.00 C ATOM 49 CD ARG A 4 3.157 -4.651 -6.675 1.00 0.00 C ATOM 50 NE ARG A 4 3.200 -5.900 -7.455 1.00 0.00 N ATOM 51 CZ ARG A 4 2.281 -6.344 -8.295 1.00 0.00 C ATOM 52 NH1 ARG A 4 1.167 -5.703 -8.505 1.00 0.00 N ATOM 53 NH2 ARG A 4 2.466 -7.456 -8.945 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.609 -5.644 -3.606 1.00 0.00 H new ATOM 0 HA ARG A 4 3.591 -4.117 -2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.427 -3.028 -4.604 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.102 -3.298 -4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.165 -3.929 -6.379 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.849 -5.484 -5.634 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.275 -4.648 -6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.064 -3.799 -7.349 1.00 0.00 H new ATOM 0 HE ARG A 4 4.027 -6.485 -7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.981 -4.829 -8.014 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.480 -6.075 -9.161 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.324 -7.990 -8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.753 -7.793 -9.592 1.00 0.00 H new ATOM 67 N LYS A 5 2.289 -6.562 -4.113 1.00 0.00 N ATOM 68 CA LYS A 5 1.062 -7.359 -4.317 1.00 0.00 C ATOM 69 C LYS A 5 0.321 -7.623 -2.998 1.00 0.00 C ATOM 70 O LYS A 5 -0.901 -7.502 -2.924 1.00 0.00 O ATOM 71 CB LYS A 5 1.473 -8.688 -4.986 1.00 0.00 C ATOM 72 CG LYS A 5 0.284 -9.600 -5.344 1.00 0.00 C ATOM 73 CD LYS A 5 0.703 -11.032 -5.718 1.00 0.00 C ATOM 74 CE LYS A 5 1.729 -11.087 -6.858 1.00 0.00 C ATOM 75 NZ LYS A 5 2.005 -12.487 -7.276 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.124 -7.035 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 5 0.371 -6.804 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.036 -8.468 -5.893 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.144 -9.228 -4.318 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.402 -9.639 -4.498 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.264 -9.160 -6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.121 -11.522 -4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.182 -11.598 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.358 -10.518 -7.711 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.656 -10.612 -6.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.702 -12.488 -8.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.382 -13.023 -6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.124 -12.931 -7.605 1.00 0.00 H new ATOM 89 N ILE A 6 1.080 -7.976 -1.962 1.00 0.00 N ATOM 90 CA ILE A 6 0.588 -8.449 -0.661 1.00 0.00 C ATOM 91 C ILE A 6 0.453 -7.276 0.317 1.00 0.00 C ATOM 92 O ILE A 6 -0.573 -7.143 0.983 1.00 0.00 O ATOM 93 CB ILE A 6 1.528 -9.563 -0.148 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.483 -10.785 -1.100 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.142 -9.980 1.280 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.635 -11.774 -0.905 1.00 0.00 C ATOM 0 H ILE A 6 2.099 -7.940 -2.004 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.410 -8.876 -0.759 1.00 0.00 H new ATOM 0 HB ILE A 6 2.546 -9.175 -0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.539 -11.310 -0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.494 -10.430 -2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.815 -10.765 1.624 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.219 -9.119 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.117 -10.352 1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.529 -12.599 -1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.584 -11.267 -1.080 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.614 -12.161 0.114 1.00 0.00 H new ATOM 108 N LEU A 7 1.436 -6.372 0.342 1.00 0.00 N ATOM 109 CA LEU A 7 1.396 -5.127 1.116 1.00 0.00 C ATOM 110 C LEU A 7 0.183 -4.265 0.736 1.00 0.00 C ATOM 111 O LEU A 7 -0.422 -3.639 1.605 1.00 0.00 O ATOM 112 CB LEU A 7 2.716 -4.372 0.869 1.00 0.00 C ATOM 113 CG LEU A 7 2.877 -3.060 1.662 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.870 -3.290 3.175 1.00 0.00 C ATOM 115 CD2 LEU A 7 4.200 -2.397 1.281 1.00 0.00 C ATOM 0 H LEU A 7 2.301 -6.487 -0.186 1.00 0.00 H new ATOM 0 HA LEU A 7 1.289 -5.356 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.546 -5.033 1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.795 -4.147 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 7 2.029 -2.424 1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.986 -2.336 3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.925 -3.748 3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.693 -3.951 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.316 -1.469 1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.025 -3.069 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.204 -2.180 0.213 1.00 0.00 H new ATOM 127 N CYS A 8 -0.227 -4.286 -0.536 1.00 0.00 N ATOM 128 CA CYS A 8 -1.426 -3.574 -0.975 1.00 0.00 C ATOM 129 C CYS A 8 -2.708 -4.125 -0.334 1.00 0.00 C ATOM 130 O CYS A 8 -3.585 -3.342 0.027 1.00 0.00 O ATOM 131 CB CYS A 8 -1.543 -3.585 -2.501 1.00 0.00 C ATOM 132 SG CYS A 8 -2.974 -2.612 -3.036 1.00 0.00 S ATOM 0 H CYS A 8 0.257 -4.790 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.316 -2.543 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.634 -3.179 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.640 -4.611 -2.857 1.00 0.00 H new ATOM 137 N ALA A 9 -2.821 -5.439 -0.115 1.00 0.00 N ATOM 138 CA ALA A 9 -4.022 -6.026 0.487 1.00 0.00 C ATOM 139 C ALA A 9 -4.243 -5.496 1.916 1.00 0.00 C ATOM 140 O ALA A 9 -5.375 -5.213 2.310 1.00 0.00 O ATOM 141 CB ALA A 9 -3.910 -7.554 0.451 1.00 0.00 C ATOM 0 H ALA A 9 -2.094 -6.117 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.898 -5.731 -0.091 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.801 -7.995 0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.819 -7.888 -0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.030 -7.868 1.012 1.00 0.00 H new ATOM 147 N ILE A 10 -3.149 -5.266 2.649 1.00 0.00 N ATOM 148 CA ILE A 10 -3.130 -4.600 3.958 1.00 0.00 C ATOM 149 C ILE A 10 -3.448 -3.103 3.813 1.00 0.00 C ATOM 150 O ILE A 10 -4.251 -2.556 4.567 1.00 0.00 O ATOM 151 CB ILE A 10 -1.742 -4.787 4.622 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.186 -6.228 4.543 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.774 -4.282 6.074 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.037 -7.306 5.227 1.00 0.00 C ATOM 0 H ILE A 10 -2.219 -5.548 2.338 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.895 -5.053 4.589 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.045 -4.183 4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.068 -6.496 3.493 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.191 -6.239 4.988 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.793 -4.419 6.529 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.034 -3.224 6.085 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.517 -4.845 6.639 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.556 -8.277 5.111 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.135 -7.074 6.287 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.026 -7.334 4.769 1.00 0.00 H new ATOM 166 N ALA A 11 -2.852 -2.436 2.824 1.00 0.00 N ATOM 167 CA ALA A 11 -3.007 -1.001 2.589 1.00 0.00 C ATOM 168 C ALA A 11 -4.450 -0.587 2.239 1.00 0.00 C ATOM 169 O ALA A 11 -4.913 0.446 2.727 1.00 0.00 O ATOM 170 CB ALA A 11 -2.022 -0.596 1.491 1.00 0.00 C ATOM 0 H ALA A 11 -2.235 -2.889 2.150 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.787 -0.471 3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.116 0.472 1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.005 -0.818 1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.243 -1.153 0.581 1.00 0.00 H new ATOM 176 N LYS A 12 -5.184 -1.402 1.465 1.00 0.00 N ATOM 177 CA LYS A 12 -6.636 -1.243 1.225 1.00 0.00 C ATOM 178 C LYS A 12 -7.416 -1.361 2.534 1.00 0.00 C ATOM 179 O LYS A 12 -8.230 -0.500 2.868 1.00 0.00 O ATOM 180 CB LYS A 12 -7.147 -2.336 0.264 1.00 0.00 C ATOM 181 CG LYS A 12 -6.518 -2.328 -1.130 1.00 0.00 C ATOM 182 CD LYS A 12 -7.014 -1.215 -2.054 1.00 0.00 C ATOM 183 CE LYS A 12 -6.144 -1.354 -3.302 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.620 -0.534 -4.448 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.783 -2.204 0.979 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.790 -0.256 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.968 -3.310 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.226 -2.228 0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.437 -2.238 -1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.713 -3.289 -1.606 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.072 -1.334 -2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.898 -0.234 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.122 -1.065 -3.057 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.116 -2.402 -3.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.857 -0.440 -5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.440 -0.997 -4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.896 0.410 -4.109 1.00 0.00 H new ATOM 198 N LYS A 13 -7.114 -2.422 3.289 1.00 0.00 N ATOM 199 CA LYS A 13 -7.762 -2.795 4.560 1.00 0.00 C ATOM 200 C LYS A 13 -7.647 -1.707 5.636 1.00 0.00 C ATOM 201 O LYS A 13 -8.626 -1.409 6.321 1.00 0.00 O ATOM 202 CB LYS A 13 -7.144 -4.117 5.061 1.00 0.00 C ATOM 203 CG LYS A 13 -8.080 -4.929 5.960 1.00 0.00 C ATOM 204 CD LYS A 13 -9.089 -5.716 5.111 1.00 0.00 C ATOM 205 CE LYS A 13 -10.029 -6.490 6.033 1.00 0.00 C ATOM 206 NZ LYS A 13 -11.018 -7.293 5.268 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.379 -3.077 3.023 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.828 -2.918 4.369 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.861 -4.725 4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.229 -3.896 5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.499 -5.616 6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.610 -4.262 6.641 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.660 -5.035 4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.565 -6.403 4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.446 -7.149 6.676 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.554 -5.792 6.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.637 -7.803 5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.592 -6.662 4.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.518 -7.977 4.665 1.00 0.00 H new ATOM 220 N LYS A 14 -6.457 -1.105 5.764 1.00 0.00 N ATOM 221 CA LYS A 14 -6.131 -0.059 6.755 1.00 0.00 C ATOM 222 C LYS A 14 -6.379 1.376 6.257 1.00 0.00 C ATOM 223 O LYS A 14 -6.319 2.312 7.055 1.00 0.00 O ATOM 224 CB LYS A 14 -4.674 -0.243 7.239 1.00 0.00 C ATOM 225 CG LYS A 14 -4.497 -1.246 8.394 1.00 0.00 C ATOM 226 CD LYS A 14 -4.912 -2.691 8.073 1.00 0.00 C ATOM 227 CE LYS A 14 -4.501 -3.682 9.173 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.244 -3.466 10.445 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.666 -1.337 5.163 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.819 -0.188 7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.065 -0.570 6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.286 0.725 7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.450 -1.244 8.699 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.078 -0.899 9.248 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.993 -2.733 7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.460 -2.994 7.129 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.675 -4.700 8.823 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.431 -3.588 9.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.929 -4.160 11.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.059 -2.505 10.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.263 -3.582 10.276 1.00 0.00 H new ATOM 242 N GLY A 15 -6.627 1.571 4.958 1.00 0.00 N ATOM 243 CA GLY A 15 -6.688 2.898 4.323 1.00 0.00 C ATOM 244 C GLY A 15 -5.321 3.599 4.237 1.00 0.00 C ATOM 245 O GLY A 15 -5.253 4.830 4.214 1.00 0.00 O ATOM 0 H GLY A 15 -6.794 0.804 4.307 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.098 2.793 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.377 3.529 4.884 1.00 0.00 H new ATOM 249 N LYS A 16 -4.229 2.819 4.231 1.00 0.00 N ATOM 250 CA LYS A 16 -2.825 3.272 4.327 1.00 0.00 C ATOM 251 C LYS A 16 -2.114 3.372 2.963 1.00 0.00 C ATOM 252 O LYS A 16 -0.941 3.732 2.895 1.00 0.00 O ATOM 253 CB LYS A 16 -2.106 2.356 5.342 1.00 0.00 C ATOM 254 CG LYS A 16 -0.810 2.957 5.915 1.00 0.00 C ATOM 255 CD LYS A 16 -0.248 2.159 7.103 1.00 0.00 C ATOM 256 CE LYS A 16 0.200 0.746 6.701 1.00 0.00 C ATOM 257 NZ LYS A 16 0.837 0.035 7.841 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.300 1.804 4.155 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.797 4.300 4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.787 2.136 6.164 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.872 1.407 4.859 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.058 3.002 5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.001 3.982 6.232 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.598 2.697 7.531 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.008 2.088 7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.660 0.176 6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.903 0.808 5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.129 -0.916 7.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.671 0.568 8.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.157 -0.045 8.624 1.00 0.00 H new ATOM 271 N CYS A 17 -2.809 3.058 1.865 1.00 0.00 N ATOM 272 CA CYS A 17 -2.260 3.089 0.509 1.00 0.00 C ATOM 273 C CYS A 17 -1.994 4.533 0.050 1.00 0.00 C ATOM 274 O CYS A 17 -2.926 5.325 -0.120 1.00 0.00 O ATOM 275 CB CYS A 17 -3.233 2.373 -0.430 1.00 0.00 C ATOM 276 SG CYS A 17 -2.537 1.988 -2.045 1.00 0.00 S ATOM 0 H CYS A 17 -3.787 2.770 1.896 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.300 2.574 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.564 1.448 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.117 2.996 -0.565 1.00 0.00 H new ATOM 281 N LYS A 18 -0.713 4.874 -0.129 1.00 0.00 N ATOM 282 CA LYS A 18 -0.222 6.247 -0.381 1.00 0.00 C ATOM 283 C LYS A 18 0.981 6.269 -1.327 1.00 0.00 C ATOM 284 O LYS A 18 1.625 5.241 -1.542 1.00 0.00 O ATOM 285 CB LYS A 18 0.146 6.925 0.960 1.00 0.00 C ATOM 286 CG LYS A 18 -1.068 7.242 1.851 1.00 0.00 C ATOM 287 CD LYS A 18 -0.687 7.904 3.185 1.00 0.00 C ATOM 288 CE LYS A 18 -0.087 9.305 2.999 1.00 0.00 C ATOM 289 NZ LYS A 18 0.205 9.951 4.306 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.039 4.186 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.026 6.799 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.828 6.276 1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.684 7.850 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.747 7.900 1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.612 6.319 2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.572 7.973 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.031 7.272 3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.830 9.234 2.414 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.780 9.926 2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.609 10.895 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.675 10.040 4.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.885 9.370 4.836 1.00 0.00 H new ATOM 303 N GLY A 19 1.273 7.446 -1.888 1.00 0.00 N ATOM 304 CA GLY A 19 2.465 7.722 -2.700 1.00 0.00 C ATOM 305 C GLY A 19 2.691 6.689 -3.816 1.00 0.00 C ATOM 306 O GLY A 19 1.798 6.508 -4.654 1.00 0.00 O ATOM 0 H GLY A 19 0.667 8.260 -1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.372 8.713 -3.145 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.341 7.744 -2.052 1.00 0.00 H new ATOM 310 N PRO A 20 3.839 5.980 -3.842 1.00 0.00 N ATOM 311 CA PRO A 20 4.114 4.977 -4.867 1.00 0.00 C ATOM 312 C PRO A 20 3.122 3.808 -4.816 1.00 0.00 C ATOM 313 O PRO A 20 2.644 3.385 -5.863 1.00 0.00 O ATOM 314 CB PRO A 20 5.560 4.528 -4.627 1.00 0.00 C ATOM 315 CG PRO A 20 5.775 4.780 -3.135 1.00 0.00 C ATOM 316 CD PRO A 20 4.928 6.025 -2.874 1.00 0.00 C ATOM 0 HA PRO A 20 3.992 5.390 -5.868 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.700 3.477 -4.880 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.262 5.098 -5.235 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.447 3.934 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.826 4.950 -2.901 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.544 6.029 -1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.520 6.932 -2.995 1.00 0.00 H new ATOM 324 N LEU A 21 2.723 3.318 -3.636 1.00 0.00 N ATOM 325 CA LEU A 21 1.792 2.185 -3.527 1.00 0.00 C ATOM 326 C LEU A 21 0.392 2.530 -4.064 1.00 0.00 C ATOM 327 O LEU A 21 -0.251 1.694 -4.697 1.00 0.00 O ATOM 328 CB LEU A 21 1.746 1.713 -2.063 1.00 0.00 C ATOM 329 CG LEU A 21 0.956 0.407 -1.848 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.583 -0.790 -2.557 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.910 0.081 -0.361 1.00 0.00 C ATOM 0 H LEU A 21 3.032 3.690 -2.738 1.00 0.00 H new ATOM 0 HA LEU A 21 2.155 1.370 -4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.766 1.571 -1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.301 2.499 -1.453 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.038 0.575 -2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.982 -1.680 -2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.622 -0.598 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.593 -0.948 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.351 -0.842 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.925 -0.042 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.420 0.894 0.175 1.00 0.00 H new ATOM 343 N LYS A 22 -0.051 3.780 -3.879 1.00 0.00 N ATOM 344 CA LYS A 22 -1.307 4.319 -4.436 1.00 0.00 C ATOM 345 C LYS A 22 -1.279 4.392 -5.960 1.00 0.00 C ATOM 346 O LYS A 22 -2.265 4.030 -6.596 1.00 0.00 O ATOM 347 CB LYS A 22 -1.619 5.674 -3.781 1.00 0.00 C ATOM 348 CG LYS A 22 -2.811 6.407 -4.416 1.00 0.00 C ATOM 349 CD LYS A 22 -3.298 7.554 -3.523 1.00 0.00 C ATOM 350 CE LYS A 22 -4.472 8.276 -4.195 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.989 9.388 -3.354 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.464 4.465 -3.325 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.119 3.632 -4.198 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.823 5.517 -2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.736 6.310 -3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.522 6.800 -5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.626 5.703 -4.585 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.606 7.165 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.484 8.256 -3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.153 8.668 -5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.274 7.564 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.782 9.852 -3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.317 9.010 -2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.231 10.080 -3.190 1.00 0.00 H new ATOM 365 N LEU A 23 -0.145 4.784 -6.539 1.00 0.00 N ATOM 366 CA LEU A 23 0.075 4.764 -7.991 1.00 0.00 C ATOM 367 C LEU A 23 0.123 3.324 -8.541 1.00 0.00 C ATOM 368 O LEU A 23 -0.517 3.024 -9.550 1.00 0.00 O ATOM 369 CB LEU A 23 1.348 5.590 -8.281 1.00 0.00 C ATOM 370 CG LEU A 23 1.752 5.845 -9.749 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.424 4.644 -10.422 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.585 6.318 -10.616 1.00 0.00 C ATOM 0 H LEU A 23 0.657 5.128 -6.011 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.762 5.222 -8.518 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.229 6.560 -7.798 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.184 5.091 -7.791 1.00 0.00 H new ATOM 0 HG LEU A 23 2.487 6.647 -9.679 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.679 4.899 -11.451 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.331 4.382 -9.877 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.741 3.795 -10.417 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.932 6.480 -11.636 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.199 5.561 -10.615 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.189 7.251 -10.215 1.00 0.00 H new ATOM 384 N VAL A 24 0.821 2.418 -7.851 1.00 0.00 N ATOM 385 CA VAL A 24 1.042 1.018 -8.264 1.00 0.00 C ATOM 386 C VAL A 24 -0.242 0.188 -8.175 1.00 0.00 C ATOM 387 O VAL A 24 -0.538 -0.592 -9.082 1.00 0.00 O ATOM 388 CB VAL A 24 2.162 0.403 -7.397 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.321 -1.115 -7.553 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.519 1.031 -7.736 1.00 0.00 C ATOM 0 H VAL A 24 1.265 2.640 -6.960 1.00 0.00 H new ATOM 0 HA VAL A 24 1.348 1.009 -9.310 1.00 0.00 H new ATOM 0 HB VAL A 24 1.857 0.613 -6.372 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.129 -1.464 -6.910 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.392 -1.609 -7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.556 -1.351 -8.591 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.293 0.583 -7.113 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.750 0.853 -8.786 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.480 2.104 -7.550 1.00 0.00 H new ATOM 400 N CYS A 25 -1.012 0.363 -7.098 1.00 0.00 N ATOM 401 CA CYS A 25 -2.190 -0.449 -6.772 1.00 0.00 C ATOM 402 C CYS A 25 -3.535 0.293 -6.937 1.00 0.00 C ATOM 403 O CYS A 25 -4.593 -0.194 -6.520 1.00 0.00 O ATOM 404 CB CYS A 25 -1.977 -1.007 -5.368 1.00 0.00 C ATOM 405 SG CYS A 25 -2.888 -2.539 -5.054 1.00 0.00 S ATOM 0 H CYS A 25 -0.829 1.093 -6.409 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.277 -1.263 -7.492 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.913 -1.188 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.280 -0.257 -4.638 1.00 0.00 H new ATOM 410 N LYS A 26 -3.481 1.483 -7.548 1.00 0.00 N ATOM 411 CA LYS A 26 -4.614 2.329 -7.988 1.00 0.00 C ATOM 412 C LYS A 26 -5.653 2.549 -6.888 1.00 0.00 C ATOM 413 O LYS A 26 -6.840 2.232 -7.018 1.00 0.00 O ATOM 414 CB LYS A 26 -5.174 1.818 -9.326 1.00 0.00 C ATOM 415 CG LYS A 26 -4.117 1.906 -10.440 1.00 0.00 C ATOM 416 CD LYS A 26 -3.807 3.321 -10.963 1.00 0.00 C ATOM 417 CE LYS A 26 -5.024 3.978 -11.628 1.00 0.00 C ATOM 418 NZ LYS A 26 -4.682 5.302 -12.212 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.584 1.917 -7.767 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.245 3.336 -8.182 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.504 0.785 -9.215 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.050 2.404 -9.605 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.191 1.465 -10.071 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.449 1.294 -11.279 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.467 3.945 -10.136 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.988 3.269 -11.681 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.409 3.324 -12.410 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.820 4.099 -10.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.528 5.716 -12.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.338 5.934 -11.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.940 5.183 -12.931 1.00 0.00 H new ATOM 432 N CYS A 27 -5.137 3.055 -5.775 1.00 0.00 N ATOM 433 CA CYS A 27 -5.886 3.385 -4.553 1.00 0.00 C ATOM 434 C CYS A 27 -6.572 4.774 -4.607 1.00 0.00 C ATOM 435 O CYS A 27 -6.291 5.572 -5.531 1.00 0.00 O ATOM 436 CB CYS A 27 -4.953 3.222 -3.343 1.00 0.00 C ATOM 437 SG CYS A 27 -4.177 1.593 -3.171 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.406 5.052 -3.716 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.141 3.258 -5.688 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.718 2.687 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.167 3.975 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.521 3.432 -2.437 1.00 0.00 H new