USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 hydrogens (55 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 NoAdj-H: B 13 NAL H2 : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 13 NAL H : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 19 NLE HN2 : B 19 NLE N : B 18 ARG C :(H bumps) USER MOD NoAdj-H: B 21 NAL H2 : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: B 21 NAL H : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: A 7 ACAHN62 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD NoAdj-H: A 7 ACAHN61 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 11 LYS NZ :NH3+ 156:sc= -0.0228 (180deg=-0.253) USER MOD Single : B 15 GLN : amide:sc= -7.97! C(o=-8!,f=-17!) USER MOD Single : B 16 ASN :FLIP amide:sc= -4.89! C(o=-6.9!,f=-4.9!) USER MOD Single : B 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0171) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.631 3.635 2.918 1.00 0.00 N ATOM 2 CA PRO A 2 7.038 2.617 3.773 1.00 0.00 C ATOM 3 C PRO A 2 6.211 1.574 3.004 1.00 0.00 C ATOM 4 O PRO A 2 5.063 1.309 3.362 1.00 0.00 O ATOM 5 CB PRO A 2 6.114 3.480 4.626 1.00 0.00 C ATOM 6 CG PRO A 2 5.677 4.598 3.714 1.00 0.00 C ATOM 7 CD PRO A 2 6.601 4.589 2.512 1.00 0.00 C ATOM 0 HA PRO A 2 7.781 2.025 4.306 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.260 2.907 4.986 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.632 3.866 5.504 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.642 4.458 3.403 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.728 5.557 4.230 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.086 4.270 1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.017 5.576 2.312 1.00 0.00 H new ATOM 15 N PRO A 3 6.772 0.966 1.942 1.00 0.00 N ATOM 16 CA PRO A 3 6.065 -0.044 1.136 1.00 0.00 C ATOM 17 C PRO A 3 5.713 -1.299 1.923 1.00 0.00 C ATOM 18 O PRO A 3 6.596 -1.971 2.447 1.00 0.00 O ATOM 19 CB PRO A 3 7.067 -0.384 0.028 1.00 0.00 C ATOM 20 CG PRO A 3 8.392 0.022 0.566 1.00 0.00 C ATOM 21 CD PRO A 3 8.130 1.212 1.439 1.00 0.00 C ATOM 0 HA PRO A 3 5.110 0.337 0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.047 -1.448 -0.209 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.834 0.152 -0.892 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.848 -0.788 1.135 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.082 0.272 -0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.854 1.283 2.251 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.189 2.144 0.877 1.00 0.00 H new ATOM 29 N ILE A 4 4.413 -1.603 1.980 1.00 0.00 N ATOM 30 CA ILE A 4 3.885 -2.783 2.681 1.00 0.00 C ATOM 31 C ILE A 4 4.364 -2.889 4.135 1.00 0.00 C ATOM 32 O ILE A 4 3.543 -3.000 5.045 1.00 0.00 O ATOM 33 CB ILE A 4 4.181 -4.106 1.923 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.495 -5.275 2.634 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.677 -4.368 1.784 1.00 0.00 C ATOM 36 CD1 ILE A 4 3.868 -6.635 2.080 1.00 0.00 C ATOM 0 H ILE A 4 3.690 -1.035 1.539 1.00 0.00 H new ATOM 0 HA ILE A 4 2.805 -2.635 2.703 1.00 0.00 H new ATOM 0 HB ILE A 4 3.780 -4.008 0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.750 -5.243 3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.415 -5.148 2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.834 -5.304 1.248 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.140 -3.551 1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.128 -4.437 2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.342 -7.411 2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.588 -6.689 1.028 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.943 -6.785 2.177 1.00 0.00 H new ATOM 48 N LEU A 5 5.680 -2.863 4.344 1.00 0.00 N ATOM 49 CA LEU A 5 6.282 -2.960 5.677 1.00 0.00 C ATOM 50 C LEU A 5 5.303 -2.597 6.791 1.00 0.00 C ATOM 51 O LEU A 5 4.886 -3.459 7.565 1.00 0.00 O ATOM 52 CB LEU A 5 7.507 -2.053 5.750 1.00 0.00 C ATOM 53 CG LEU A 5 7.339 -0.678 5.095 1.00 0.00 C ATOM 54 CD1 LEU A 5 7.324 0.424 6.147 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.451 -0.434 4.093 1.00 0.00 C ATOM 0 H LEU A 5 6.363 -2.774 3.592 1.00 0.00 H new ATOM 0 HA LEU A 5 6.570 -4.000 5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.771 -1.909 6.798 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.346 -2.563 5.277 1.00 0.00 H new ATOM 0 HG LEU A 5 6.384 -0.663 4.571 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.204 1.391 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.495 0.259 6.835 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.263 0.411 6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.319 0.546 3.635 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.414 -0.470 4.602 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.420 -1.202 3.321 1.00 0.00 H new ATOM 67 N LEU A 6 4.933 -1.321 6.861 1.00 0.00 N ATOM 68 CA LEU A 6 3.997 -0.845 7.870 1.00 0.00 C ATOM 69 C LEU A 6 3.997 0.680 7.942 1.00 0.00 C ATOM 70 O LEU A 6 4.486 1.272 8.905 1.00 0.00 O ATOM 71 CB LEU A 6 4.320 -1.441 9.248 1.00 0.00 C ATOM 72 CG LEU A 6 3.295 -2.449 9.774 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.947 -3.409 10.757 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.127 -1.727 10.429 1.00 0.00 C ATOM 0 H LEU A 6 5.270 -0.597 6.227 1.00 0.00 H new ATOM 0 HA LEU A 6 3.001 -1.176 7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.293 -1.929 9.197 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.409 -0.627 9.967 1.00 0.00 H new ATOM 0 HG LEU A 6 2.915 -3.026 8.931 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.203 -4.118 11.120 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.751 -3.950 10.258 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.354 -2.848 11.598 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.408 -2.458 10.797 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.492 -1.126 11.262 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.644 -1.079 9.698 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.578 4.726 1.650 1.00 0.00 N ATOM 88 CA ARG B 8 2.169 5.241 0.350 1.00 0.00 C ATOM 89 C ARG B 8 3.123 4.823 -0.773 1.00 0.00 C ATOM 90 O ARG B 8 2.871 5.117 -1.941 1.00 0.00 O ATOM 91 CB ARG B 8 2.044 6.759 0.408 1.00 0.00 C ATOM 92 CG ARG B 8 1.021 7.320 -0.568 1.00 0.00 C ATOM 93 CD ARG B 8 1.629 8.380 -1.471 1.00 0.00 C ATOM 94 NE ARG B 8 0.745 9.531 -1.635 1.00 0.00 N ATOM 95 CZ ARG B 8 1.156 10.735 -2.027 1.00 0.00 C ATOM 96 NH1 ARG B 8 2.437 10.951 -2.299 1.00 0.00 N ATOM 97 NH2 ARG B 8 0.284 11.726 -2.149 1.00 0.00 N ATOM 0 HA ARG B 8 1.198 4.804 0.117 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.769 7.055 1.420 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.017 7.204 0.199 1.00 0.00 H new ATOM 0 HG2 ARG B 8 0.617 6.511 -1.177 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.186 7.749 -0.014 1.00 0.00 H new ATOM 0 HD2 ARG B 8 2.580 8.710 -1.053 1.00 0.00 H new ATOM 0 HD3 ARG B 8 1.843 7.945 -2.447 1.00 0.00 H new ATOM 0 HE ARG B 8 -0.248 9.405 -1.437 1.00 0.00 H new ATOM 0 HH11 ARG B 8 3.113 10.192 -2.208 1.00 0.00 H new ATOM 0 HH12 ARG B 8 2.746 11.876 -2.599 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -0.702 11.566 -1.942 1.00 0.00 H new ATOM 0 HH22 ARG B 8 0.599 12.648 -2.449 1.00 0.00 H new ATOM 111 N GLN B 9 4.199 4.117 -0.436 1.00 0.00 N ATOM 112 CA GLN B 9 5.135 3.648 -1.449 1.00 0.00 C ATOM 113 C GLN B 9 4.457 2.564 -2.258 1.00 0.00 C ATOM 114 O GLN B 9 4.183 2.738 -3.446 1.00 0.00 O ATOM 115 CB GLN B 9 6.407 3.114 -0.798 1.00 0.00 C ATOM 116 CG GLN B 9 7.310 2.347 -1.755 1.00 0.00 C ATOM 117 CD GLN B 9 8.108 3.262 -2.663 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.550 3.935 -3.530 1.00 0.00 O ATOM 119 NE2 GLN B 9 9.422 3.291 -2.470 1.00 0.00 N ATOM 0 H GLN B 9 4.441 3.860 0.521 1.00 0.00 H new ATOM 0 HA GLN B 9 5.420 4.474 -2.101 1.00 0.00 H new ATOM 0 HB2 GLN B 9 6.966 3.949 -0.376 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.134 2.461 0.031 1.00 0.00 H new ATOM 0 HG2 GLN B 9 7.995 1.723 -1.181 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.703 1.677 -2.363 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.843 2.717 -1.740 1.00 0.00 H new ATOM 0 HE22 GLN B 9 10.010 3.888 -3.052 1.00 0.00 H new ATOM 128 N ILE B 10 4.128 1.470 -1.588 1.00 0.00 N ATOM 129 CA ILE B 10 3.407 0.387 -2.221 1.00 0.00 C ATOM 130 C ILE B 10 1.955 0.831 -2.350 1.00 0.00 C ATOM 131 O ILE B 10 1.027 0.151 -1.914 1.00 0.00 O ATOM 132 CB ILE B 10 3.565 -0.947 -1.427 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.841 -1.659 -1.876 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.374 -1.880 -1.627 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.198 -2.859 -1.027 1.00 0.00 C ATOM 0 H ILE B 10 4.351 1.313 -0.605 1.00 0.00 H new ATOM 0 HA ILE B 10 3.813 0.175 -3.210 1.00 0.00 H new ATOM 0 HB ILE B 10 3.618 -0.695 -0.368 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.723 -1.979 -2.911 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.669 -0.950 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.529 -2.795 -1.055 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.464 -1.387 -1.284 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.277 -2.125 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.114 -3.313 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.349 -2.543 0.005 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.388 -3.588 -1.068 1.00 0.00 H new ATOM 147 N LYS B 11 1.773 2.007 -2.968 1.00 0.00 N ATOM 148 CA LYS B 11 0.450 2.569 -3.183 1.00 0.00 C ATOM 149 C LYS B 11 -0.220 1.800 -4.292 1.00 0.00 C ATOM 150 O LYS B 11 -0.816 2.356 -5.214 1.00 0.00 O ATOM 151 CB LYS B 11 0.532 4.055 -3.523 1.00 0.00 C ATOM 152 CG LYS B 11 1.287 4.347 -4.807 1.00 0.00 C ATOM 153 CD LYS B 11 0.457 5.193 -5.763 1.00 0.00 C ATOM 154 CE LYS B 11 0.923 6.639 -5.774 1.00 0.00 C ATOM 155 NZ LYS B 11 2.281 6.780 -6.368 1.00 0.00 N ATOM 0 H LYS B 11 2.535 2.583 -3.326 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.136 2.483 -2.268 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.478 4.456 -3.607 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.016 4.581 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.217 4.866 -4.574 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.559 3.409 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.525 4.780 -6.769 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.592 5.150 -5.471 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.215 7.244 -6.340 1.00 0.00 H new ATOM 0 HE3 LYS B 11 0.930 7.026 -4.755 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.403 7.747 -6.730 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.000 6.590 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.391 6.101 -7.148 1.00 0.00 H new ATOM 169 N ILE B 12 -0.094 0.496 -4.168 1.00 0.00 N ATOM 170 CA ILE B 12 -0.643 -0.444 -5.094 1.00 0.00 C ATOM 171 C ILE B 12 -1.602 -1.367 -4.345 1.00 0.00 C ATOM 172 O ILE B 12 -2.597 -1.828 -4.904 1.00 0.00 O ATOM 173 CB ILE B 12 0.480 -1.273 -5.764 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.864 -0.632 -5.544 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.202 -1.442 -7.250 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.975 0.809 -6.001 1.00 0.00 C ATOM 0 H ILE B 12 0.409 0.059 -3.396 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.178 0.092 -5.878 1.00 0.00 H new ATOM 0 HB ILE B 12 0.492 -2.257 -5.294 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.108 -0.682 -4.483 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.612 -1.225 -6.071 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.001 -2.027 -7.705 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.748 -1.958 -7.386 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.154 -0.462 -7.725 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.983 1.176 -5.807 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.767 0.869 -7.069 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.255 1.420 -5.456 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.593 -4.492 -3.286 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.745 -4.217 -3.519 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.211 -4.156 -4.820 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.376 -4.367 -5.899 1.00 0.00 C HETATM 192 C4A NAL B 13 0.974 -4.646 -5.680 1.00 0.00 C HETATM 193 C5 NAL B 13 1.843 -4.873 -6.750 1.00 0.00 C HETATM 194 C6 NAL B 13 3.178 -5.125 -6.506 1.00 0.00 C HETATM 195 C7 NAL B 13 3.664 -5.166 -5.214 1.00 0.00 C HETATM 196 C8 NAL B 13 2.826 -4.948 -4.138 1.00 0.00 C HETATM 197 C8A NAL B 13 1.469 -4.690 -4.359 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.686 -3.959 -2.369 1.00 0.00 C HETATM 199 CA NAL B 13 -2.120 -2.496 -2.226 1.00 0.00 C HETATM 200 C NAL B 13 -2.065 -2.099 -0.743 1.00 0.00 C HETATM 201 N NAL B 13 -1.291 -1.628 -3.064 1.00 0.00 N HETATM 202 O NAL B 13 -2.984 -1.466 -0.230 1.00 0.00 O HETATM 0 HA NAL B 13 -3.146 -2.376 -2.573 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.574 -4.579 -2.495 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.205 -4.275 -1.443 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.220 -4.977 -3.122 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.720 -5.373 -5.042 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.856 -5.294 -7.342 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.468 -4.851 -7.773 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.768 -4.316 -6.915 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.264 -3.936 -4.998 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.964 -4.554 -2.263 1.00 0.00 H new ATOM 214 N PHE B 14 -0.990 -2.498 -0.060 1.00 0.00 N ATOM 215 CA PHE B 14 -0.817 -2.211 1.368 1.00 0.00 C ATOM 216 C PHE B 14 -0.694 -0.724 1.611 1.00 0.00 C ATOM 217 O PHE B 14 -1.464 -0.145 2.371 1.00 0.00 O ATOM 218 CB PHE B 14 0.405 -2.945 1.905 1.00 0.00 C ATOM 219 CG PHE B 14 0.397 -4.412 1.586 1.00 0.00 C ATOM 220 CD1 PHE B 14 0.842 -4.868 0.357 1.00 0.00 C ATOM 221 CD2 PHE B 14 -0.052 -5.332 2.517 1.00 0.00 C ATOM 222 CE1 PHE B 14 0.841 -6.218 0.061 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.058 -6.683 2.227 1.00 0.00 C ATOM 224 CZ PHE B 14 0.390 -7.126 0.998 1.00 0.00 C ATOM 0 H PHE B 14 -0.221 -3.024 -0.475 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.701 -2.564 1.899 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.305 -2.493 1.488 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.454 -2.814 2.986 1.00 0.00 H new ATOM 0 HD1 PHE B 14 1.194 -4.161 -0.379 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -0.401 -4.991 3.480 1.00 0.00 H new ATOM 0 HE1 PHE B 14 1.192 -6.562 -0.901 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.413 -7.392 2.961 1.00 0.00 H new ATOM 0 HZ PHE B 14 0.388 -8.182 0.770 1.00 0.00 H new ATOM 234 N GLN B 15 0.245 -0.101 0.933 1.00 0.00 N ATOM 235 CA GLN B 15 0.420 1.331 1.045 1.00 0.00 C ATOM 236 C GLN B 15 -0.553 2.007 0.086 1.00 0.00 C ATOM 237 O GLN B 15 -0.360 3.153 -0.321 1.00 0.00 O ATOM 238 CB GLN B 15 1.870 1.701 0.737 1.00 0.00 C ATOM 239 CG GLN B 15 2.812 1.502 1.916 1.00 0.00 C ATOM 240 CD GLN B 15 2.319 0.450 2.894 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.092 -0.698 2.523 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.148 0.840 4.148 1.00 0.00 N ATOM 0 H GLN B 15 0.898 -0.562 0.299 1.00 0.00 H new ATOM 0 HA GLN B 15 0.208 1.670 2.059 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.219 1.100 -0.102 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.911 2.743 0.421 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.795 1.213 1.545 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.935 2.450 2.441 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.349 1.804 4.414 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.816 0.176 4.848 1.00 0.00 H new ATOM 251 N ASN B 16 -1.602 1.252 -0.274 1.00 0.00 N ATOM 252 CA ASN B 16 -2.630 1.708 -1.190 1.00 0.00 C ATOM 253 C ASN B 16 -4.036 1.497 -0.635 1.00 0.00 C ATOM 254 O ASN B 16 -4.976 2.098 -1.110 1.00 0.00 O ATOM 255 CB ASN B 16 -2.505 0.944 -2.494 1.00 0.00 C ATOM 256 CG ASN B 16 -3.098 1.694 -3.673 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.787 2.982 -3.781 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -3.831 1.121 -4.480 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.751 0.304 0.071 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.485 2.778 -1.341 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.453 0.740 -2.691 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.004 -0.020 -2.394 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.045 0.131 -4.361 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.224 1.637 -5.267 1.00 0.00 H new ATOM 265 N ARG B 17 -4.202 0.609 0.336 1.00 0.00 N ATOM 266 CA ARG B 17 -5.540 0.329 0.865 1.00 0.00 C ATOM 267 C ARG B 17 -6.440 -0.095 -0.287 1.00 0.00 C ATOM 268 O ARG B 17 -7.662 0.010 -0.219 1.00 0.00 O ATOM 269 CB ARG B 17 -6.150 1.579 1.519 1.00 0.00 C ATOM 270 CG ARG B 17 -7.596 1.432 1.979 1.00 0.00 C ATOM 271 CD ARG B 17 -8.112 2.728 2.582 1.00 0.00 C ATOM 272 NE ARG B 17 -8.902 2.497 3.787 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.510 3.465 4.467 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.424 4.726 4.059 1.00 0.00 N ATOM 275 NH2 ARG B 17 -10.207 3.173 5.556 1.00 0.00 N ATOM 0 H ARG B 17 -3.447 0.077 0.769 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.458 -0.458 1.615 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.539 1.855 2.378 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.094 2.405 0.810 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.222 1.145 1.134 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.667 0.631 2.715 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.269 3.377 2.820 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.720 3.253 1.845 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.993 1.540 4.127 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.890 4.956 3.221 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.892 5.465 4.584 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -10.277 2.206 5.873 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -10.673 3.915 6.077 1.00 0.00 H new ATOM 289 N ARG B 18 -5.804 -0.488 -1.382 1.00 0.00 N ATOM 290 CA ARG B 18 -6.493 -0.831 -2.608 1.00 0.00 C ATOM 291 C ARG B 18 -6.520 0.432 -3.483 1.00 0.00 C ATOM 292 O ARG B 18 -6.611 0.353 -4.708 1.00 0.00 O ATOM 293 CB ARG B 18 -7.918 -1.345 -2.359 1.00 0.00 C ATOM 294 CG ARG B 18 -8.489 -2.149 -3.518 1.00 0.00 C ATOM 295 CD ARG B 18 -9.241 -1.263 -4.500 1.00 0.00 C ATOM 296 NE ARG B 18 -10.505 -1.864 -4.922 1.00 0.00 N ATOM 297 CZ ARG B 18 -10.590 -2.937 -5.705 1.00 0.00 C ATOM 298 NH1 ARG B 18 -9.490 -3.528 -6.154 1.00 0.00 N ATOM 299 NH2 ARG B 18 -11.778 -3.421 -6.040 1.00 0.00 N ATOM 0 H ARG B 18 -4.790 -0.577 -1.440 1.00 0.00 H new ATOM 0 HA ARG B 18 -5.964 -1.646 -3.103 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.920 -1.965 -1.462 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.572 -0.496 -2.160 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.681 -2.664 -4.037 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.160 -2.917 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.436 -0.295 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.617 -1.080 -5.375 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.372 -1.436 -4.598 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -8.573 -3.160 -5.899 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -9.561 -4.350 -6.754 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.627 -2.971 -5.698 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -11.843 -4.243 -6.640 1.00 0.00 H new HETATM 313 N NLE B 19 -6.407 1.607 -2.822 1.00 0.00 N HETATM 314 CA NLE B 19 -6.381 2.894 -3.514 1.00 0.00 C HETATM 315 C NLE B 19 -5.504 3.939 -2.776 1.00 0.00 C HETATM 316 O NLE B 19 -4.722 4.643 -3.414 1.00 0.00 O HETATM 317 CB NLE B 19 -7.800 3.433 -3.739 1.00 0.00 C HETATM 318 CG NLE B 19 -8.496 3.923 -2.477 1.00 0.00 C HETATM 319 CD NLE B 19 -9.755 3.124 -2.188 1.00 0.00 C HETATM 320 CE NLE B 19 -9.450 1.758 -1.616 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.813 3.846 -1.631 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.750 4.977 -2.587 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.848 1.192 -2.327 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.900 1.869 -0.682 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.383 1.226 -1.427 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.381 3.677 -1.488 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.329 3.010 -3.107 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -7.754 4.253 -4.455 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.406 2.648 -4.192 1.00 0.00 H new HETATM 0 HA NLE B 19 -5.924 2.719 -4.488 1.00 0.00 H new HETATM 0 H NLE B 19 -5.883 1.483 -1.956 1.00 0.00 H new ATOM 332 N LYS B 20 -5.609 4.018 -1.436 1.00 0.00 N ATOM 333 CA LYS B 20 -4.786 4.956 -0.645 1.00 0.00 C ATOM 334 C LYS B 20 -3.686 4.197 0.103 1.00 0.00 C ATOM 335 O LYS B 20 -2.529 4.214 -0.308 1.00 0.00 O ATOM 336 CB LYS B 20 -5.629 5.752 0.358 1.00 0.00 C ATOM 337 CG LYS B 20 -4.799 6.488 1.417 1.00 0.00 C ATOM 338 CD LYS B 20 -3.528 7.099 0.827 1.00 0.00 C ATOM 339 CE LYS B 20 -2.462 7.336 1.887 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.926 8.275 2.944 1.00 0.00 N ATOM 0 H LYS B 20 -6.249 3.450 -0.881 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.338 5.661 -1.345 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.234 6.478 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.319 5.073 0.858 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.403 7.275 1.869 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -4.531 5.794 2.214 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.132 6.437 0.057 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.772 8.044 0.341 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -2.186 6.385 2.343 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -1.564 7.736 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -2.134 8.502 3.579 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.277 9.149 2.502 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -3.692 7.832 3.490 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.390 4.884 4.603 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.937 3.722 3.999 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.429 2.701 4.779 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.361 2.805 6.154 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.813 3.970 6.779 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.766 4.103 8.169 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.201 5.274 8.759 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.691 6.311 7.991 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.751 6.205 6.615 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.317 5.029 5.993 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.959 3.571 2.503 1.00 0.00 C HETATM 365 CA NAL B 21 -3.104 2.725 1.969 1.00 0.00 C HETATM 366 C NAL B 21 -3.772 1.955 3.099 1.00 0.00 C HETATM 367 N NAL B 21 -4.060 3.520 1.193 1.00 0.00 N HETATM 368 O NAL B 21 -4.377 2.536 4.001 1.00 0.00 O HETATM 0 HA NAL B 21 -2.688 1.995 1.274 1.00 0.00 H new HETATM 0 H92 NAL B 21 -2.015 4.562 2.052 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.016 3.128 2.182 1.00 0.00 H new HETATM 0 H8 NAL B 21 -3.134 7.032 6.017 1.00 0.00 H new HETATM 0 H7 NAL B 21 -3.035 7.225 8.476 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.157 5.380 9.843 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.388 3.287 8.785 1.00 0.00 H new HETATM 0 H4 NAL B 21 -0.958 1.984 6.747 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.073 1.791 4.297 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.804 5.687 3.994 1.00 0.00 H new ATOM 380 N LYS B 22 -3.645 0.633 3.034 1.00 0.00 N ATOM 381 CA LYS B 22 -4.219 -0.243 4.032 1.00 0.00 C ATOM 382 C LYS B 22 -3.835 -1.700 3.764 1.00 0.00 C ATOM 383 O LYS B 22 -2.882 -2.212 4.351 1.00 0.00 O ATOM 384 CB LYS B 22 -5.742 -0.079 4.065 1.00 0.00 C ATOM 385 CG LYS B 22 -6.429 -0.917 5.131 1.00 0.00 C ATOM 386 CD LYS B 22 -7.852 -1.271 4.727 1.00 0.00 C ATOM 387 CE LYS B 22 -7.883 -2.080 3.440 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.008 -3.056 3.425 1.00 0.00 N ATOM 0 H LYS B 22 -3.143 0.148 2.290 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.819 0.034 5.007 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.981 0.971 4.233 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.148 -0.346 3.089 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.859 -1.831 5.301 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.442 -0.370 6.074 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.327 -1.840 5.526 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.432 -0.357 4.597 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.976 -1.405 2.589 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.939 -2.612 3.323 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -8.994 -3.588 2.531 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.906 -3.716 4.222 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.911 -2.547 3.511 1.00 0.00 H new ATOM 402 N LYS B 23 -4.573 -2.362 2.877 1.00 0.00 N ATOM 403 CA LYS B 23 -4.297 -3.753 2.540 1.00 0.00 C ATOM 404 C LYS B 23 -3.877 -3.893 1.082 1.00 0.00 C ATOM 405 O LYS B 23 -4.513 -3.342 0.185 1.00 0.00 O ATOM 406 CB LYS B 23 -5.531 -4.612 2.805 1.00 0.00 C ATOM 407 CG LYS B 23 -5.885 -4.721 4.279 1.00 0.00 C ATOM 408 CD LYS B 23 -4.811 -5.463 5.059 1.00 0.00 C ATOM 409 CE LYS B 23 -4.793 -6.943 4.713 1.00 0.00 C ATOM 410 NZ LYS B 23 -3.651 -7.649 5.356 1.00 0.00 N ATOM 0 H LYS B 23 -5.366 -1.957 2.380 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.475 -4.094 3.169 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.380 -4.192 2.265 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.362 -5.612 2.405 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.015 -3.723 4.697 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.838 -5.239 4.388 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.836 -5.026 4.843 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.986 -5.340 6.128 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -5.729 -7.402 5.031 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -4.731 -7.062 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -3.674 -8.656 5.095 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -2.756 -7.228 5.033 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -3.724 -7.557 6.389 1.00 0.00 H new HETATM 424 N NH2 B 24 -2.805 -4.639 0.848 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.421 7.665 -0.377 1.00 0.00 N HETATM 429 CA ABU A 1 10.100 6.556 0.350 1.00 0.00 C HETATM 430 CB ABU A 1 9.162 5.448 0.776 1.00 0.00 C HETATM 431 CG ABU A 1 9.425 5.081 2.239 1.00 0.00 C HETATM 432 CD ABU A 1 8.940 3.687 2.594 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.740 2.852 3.015 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.127 5.767 0.652 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.305 4.574 0.141 1.00 0.00 H new HETATM 0 HG1 ABU A 1 8.747 4.283 2.541 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.455 4.744 2.350 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.260 5.955 2.869 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.681 4.510 2.604 1.00 0.00 C HETATM 444 O2 ACA A 7 0.481 4.729 2.449 1.00 0.00 O HETATM 445 C2 ACA A 7 2.258 4.377 3.998 1.00 0.00 C HETATM 446 C3 ACA A 7 1.195 4.050 5.031 1.00 0.00 C HETATM 447 C4 ACA A 7 1.607 4.509 6.422 1.00 0.00 C HETATM 448 C5 ACA A 7 2.037 3.340 7.299 1.00 0.00 C HETATM 449 C6 ACA A 7 3.365 2.770 6.874 1.00 0.00 C HETATM 450 N6 ACA A 7 3.436 1.307 6.917 1.00 0.00 N HETATM 0 H62 ACA A 7 3.582 3.103 5.859 1.00 0.00 H new HETATM 0 H61 ACA A 7 4.145 3.179 7.517 1.00 0.00 H new HETATM 0 H52 ACA A 7 2.100 3.670 8.336 1.00 0.00 H new HETATM 0 H51 ACA A 7 1.278 2.559 7.258 1.00 0.00 H new HETATM 0 H42 ACA A 7 2.426 5.223 6.341 1.00 0.00 H new HETATM 0 H41 ACA A 7 0.774 5.031 6.894 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.256 4.529 4.752 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.014 2.975 5.040 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.018 3.596 4.002 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.756 5.307 4.273 1.00 0.00 H new