USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=1 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= -0.0791 K(o=-0.079,f=-1.8!) USER MOD Single : B 11 LYS NZ :NH3+ 165:sc=-0.000808 (180deg=-0.687) USER MOD Single : B 15 GLN : amide:sc= -11! C(o=-11!,f=-18!) USER MOD Single : B 16 ASN : amide:sc= -5.7! C(o=-5.7!,f=-8.4!) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 7.730 3.688 2.755 1.00 0.00 N ATOM 2 CA PRO A 2 7.062 2.761 3.657 1.00 0.00 C ATOM 3 C PRO A 2 6.253 1.668 2.933 1.00 0.00 C ATOM 4 O PRO A 2 5.083 1.454 3.246 1.00 0.00 O ATOM 5 CB PRO A 2 6.109 3.710 4.375 1.00 0.00 C ATOM 6 CG PRO A 2 5.771 4.768 3.356 1.00 0.00 C ATOM 7 CD PRO A 2 6.750 4.622 2.209 1.00 0.00 C ATOM 0 HA PRO A 2 7.761 2.205 4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.214 3.189 4.714 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.577 4.147 5.257 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.746 4.648 3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.842 5.762 3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.270 4.230 1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.204 5.575 1.937 1.00 0.00 H new ATOM 15 N PRO A 3 6.858 0.964 1.957 1.00 0.00 N ATOM 16 CA PRO A 3 6.177 -0.101 1.197 1.00 0.00 C ATOM 17 C PRO A 3 5.772 -1.305 2.051 1.00 0.00 C ATOM 18 O PRO A 3 6.612 -1.926 2.696 1.00 0.00 O ATOM 19 CB PRO A 3 7.223 -0.519 0.159 1.00 0.00 C ATOM 20 CG PRO A 3 8.527 -0.101 0.736 1.00 0.00 C ATOM 21 CD PRO A 3 8.246 1.148 1.514 1.00 0.00 C ATOM 0 HA PRO A 3 5.239 0.259 0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.196 -1.594 -0.017 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.042 -0.034 -0.800 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.937 -0.879 1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.261 0.083 -0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.927 1.258 2.358 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.357 2.040 0.897 1.00 0.00 H new ATOM 29 N ILE A 4 4.474 -1.627 2.019 1.00 0.00 N ATOM 30 CA ILE A 4 3.894 -2.762 2.760 1.00 0.00 C ATOM 31 C ILE A 4 4.254 -2.761 4.241 1.00 0.00 C ATOM 32 O ILE A 4 3.365 -2.703 5.090 1.00 0.00 O ATOM 33 CB ILE A 4 4.253 -4.149 2.154 1.00 0.00 C ATOM 34 CG1 ILE A 4 5.763 -4.314 1.922 1.00 0.00 C ATOM 35 CG2 ILE A 4 3.483 -4.378 0.863 1.00 0.00 C ATOM 36 CD1 ILE A 4 6.137 -5.627 1.266 1.00 0.00 C ATOM 0 H ILE A 4 3.787 -1.105 1.474 1.00 0.00 H new ATOM 0 HA ILE A 4 2.819 -2.611 2.661 1.00 0.00 H new ATOM 0 HB ILE A 4 3.960 -4.905 2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.118 -3.493 1.300 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.280 -4.236 2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.745 -5.353 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 4 2.413 -4.346 1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.739 -3.600 0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.218 -5.673 1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.813 -6.454 1.897 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.649 -5.700 0.294 1.00 0.00 H new ATOM 48 N LEU A 5 5.549 -2.842 4.545 1.00 0.00 N ATOM 49 CA LEU A 5 6.045 -2.870 5.921 1.00 0.00 C ATOM 50 C LEU A 5 4.940 -2.621 6.942 1.00 0.00 C ATOM 51 O LEU A 5 4.506 -3.544 7.631 1.00 0.00 O ATOM 52 CB LEU A 5 7.167 -1.855 6.092 1.00 0.00 C ATOM 53 CG LEU A 5 6.964 -0.523 5.366 1.00 0.00 C ATOM 54 CD1 LEU A 5 6.924 0.632 6.355 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.071 -0.311 4.355 1.00 0.00 C ATOM 0 H LEU A 5 6.286 -2.890 3.842 1.00 0.00 H new ATOM 0 HA LEU A 5 6.431 -3.872 6.108 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.293 -1.654 7.156 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.096 -2.303 5.740 1.00 0.00 H new ATOM 0 HG LEU A 5 6.008 -0.556 4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.779 1.568 5.816 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.100 0.484 7.054 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.864 0.672 6.905 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.919 0.639 3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.033 -0.297 4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.059 -1.122 3.627 1.00 0.00 H new ATOM 67 N LEU A 6 4.468 -1.379 7.024 1.00 0.00 N ATOM 68 CA LEU A 6 3.396 -1.046 7.951 1.00 0.00 C ATOM 69 C LEU A 6 3.053 0.440 7.918 1.00 0.00 C ATOM 70 O LEU A 6 1.893 0.822 8.072 1.00 0.00 O ATOM 71 CB LEU A 6 3.759 -1.465 9.380 1.00 0.00 C ATOM 72 CG LEU A 6 2.632 -2.141 10.163 1.00 0.00 C ATOM 73 CD1 LEU A 6 1.395 -1.256 10.188 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.305 -3.499 9.562 1.00 0.00 C ATOM 0 H LEU A 6 4.808 -0.596 6.465 1.00 0.00 H new ATOM 0 HA LEU A 6 2.515 -1.602 7.629 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.610 -2.145 9.338 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.084 -0.582 9.930 1.00 0.00 H new ATOM 0 HG LEU A 6 2.968 -2.291 11.189 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.604 -1.753 10.749 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.637 -0.306 10.665 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.057 -1.074 9.168 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.501 -3.965 10.132 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.989 -3.372 8.526 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.190 -4.135 9.596 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.670 4.614 1.575 1.00 0.00 N ATOM 88 CA ARG B 8 2.277 5.101 0.260 1.00 0.00 C ATOM 89 C ARG B 8 3.195 4.580 -0.851 1.00 0.00 C ATOM 90 O ARG B 8 2.815 4.576 -2.017 1.00 0.00 O ATOM 91 CB ARG B 8 2.240 6.625 0.265 1.00 0.00 C ATOM 92 CG ARG B 8 1.139 7.213 -0.602 1.00 0.00 C ATOM 93 CD ARG B 8 1.592 7.387 -2.043 1.00 0.00 C ATOM 94 NE ARG B 8 0.649 8.188 -2.820 1.00 0.00 N ATOM 95 CZ ARG B 8 -0.560 7.765 -3.184 1.00 0.00 C ATOM 96 NH1 ARG B 8 -0.978 6.551 -2.845 1.00 0.00 N ATOM 97 NH2 ARG B 8 -1.355 8.558 -3.890 1.00 0.00 N ATOM 0 HA ARG B 8 1.280 4.717 0.046 1.00 0.00 H new ATOM 0 HB2 ARG B 8 2.108 6.973 1.290 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.202 7.004 -0.079 1.00 0.00 H new ATOM 0 HG2 ARG B 8 0.265 6.563 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.833 8.178 -0.197 1.00 0.00 H new ATOM 0 HD2 ARG B 8 2.572 7.863 -2.060 1.00 0.00 H new ATOM 0 HD3 ARG B 8 1.705 6.408 -2.508 1.00 0.00 H new ATOM 0 HE ARG B 8 0.934 9.127 -3.100 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -0.372 5.936 -2.302 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -1.905 6.234 -3.127 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -1.040 9.492 -4.154 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -2.281 8.234 -4.169 1.00 0.00 H new ATOM 111 N GLN B 9 4.392 4.115 -0.500 1.00 0.00 N ATOM 112 CA GLN B 9 5.308 3.571 -1.503 1.00 0.00 C ATOM 113 C GLN B 9 4.591 2.489 -2.288 1.00 0.00 C ATOM 114 O GLN B 9 4.308 2.647 -3.476 1.00 0.00 O ATOM 115 CB GLN B 9 6.556 3.000 -0.833 1.00 0.00 C ATOM 116 CG GLN B 9 7.433 2.178 -1.769 1.00 0.00 C ATOM 117 CD GLN B 9 8.214 3.040 -2.742 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.635 3.805 -3.513 1.00 0.00 O ATOM 119 NE2 GLN B 9 9.537 2.919 -2.711 1.00 0.00 N ATOM 0 H GLN B 9 4.748 4.103 0.456 1.00 0.00 H new ATOM 0 HA GLN B 9 5.621 4.367 -2.178 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.146 3.821 -0.424 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.253 2.376 0.008 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.128 1.581 -1.179 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.809 1.481 -2.327 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.975 2.272 -2.055 1.00 0.00 H new ATOM 0 HE22 GLN B 9 10.115 3.473 -3.343 1.00 0.00 H new ATOM 128 N ILE B 10 4.243 1.416 -1.595 1.00 0.00 N ATOM 129 CA ILE B 10 3.495 0.331 -2.197 1.00 0.00 C ATOM 130 C ILE B 10 2.045 0.786 -2.328 1.00 0.00 C ATOM 131 O ILE B 10 1.111 0.109 -1.897 1.00 0.00 O ATOM 132 CB ILE B 10 3.647 -0.980 -1.369 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.938 -1.685 -1.781 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.467 -1.925 -1.567 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.305 -2.846 -0.888 1.00 0.00 C ATOM 0 H ILE B 10 4.470 1.276 -0.610 1.00 0.00 H new ATOM 0 HA ILE B 10 3.883 0.094 -3.188 1.00 0.00 H new ATOM 0 HB ILE B 10 3.677 -0.708 -0.314 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.835 -2.044 -2.805 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.754 -0.962 -1.777 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.617 -2.825 -0.970 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.548 -1.430 -1.252 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.391 -2.196 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.232 -3.298 -1.241 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.441 -2.491 0.133 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.508 -3.589 -0.911 1.00 0.00 H new ATOM 147 N LYS B 11 1.869 1.966 -2.944 1.00 0.00 N ATOM 148 CA LYS B 11 0.546 2.534 -3.157 1.00 0.00 C ATOM 149 C LYS B 11 -0.141 1.771 -4.260 1.00 0.00 C ATOM 150 O LYS B 11 -0.780 2.335 -5.147 1.00 0.00 O ATOM 151 CB LYS B 11 0.624 4.018 -3.501 1.00 0.00 C ATOM 152 CG LYS B 11 1.499 4.323 -4.705 1.00 0.00 C ATOM 153 CD LYS B 11 0.667 4.779 -5.895 1.00 0.00 C ATOM 154 CE LYS B 11 0.886 6.253 -6.201 1.00 0.00 C ATOM 155 NZ LYS B 11 -0.402 6.983 -6.372 1.00 0.00 N ATOM 0 H LYS B 11 2.634 2.539 -3.301 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.028 2.447 -2.234 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.382 4.391 -3.691 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.007 4.562 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.221 5.098 -4.445 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.069 3.435 -4.977 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.926 4.183 -6.770 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.389 4.603 -5.690 1.00 0.00 H new ATOM 0 HE2 LYS B 11 1.458 6.710 -5.394 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.482 6.351 -7.109 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -0.229 8.007 -6.325 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -0.817 6.744 -7.295 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -1.060 6.708 -5.615 1.00 0.00 H new ATOM 169 N ILE B 12 0.010 0.469 -4.168 1.00 0.00 N ATOM 170 CA ILE B 12 -0.562 -0.456 -5.095 1.00 0.00 C ATOM 171 C ILE B 12 -1.559 -1.332 -4.341 1.00 0.00 C ATOM 172 O ILE B 12 -2.568 -1.766 -4.896 1.00 0.00 O ATOM 173 CB ILE B 12 0.535 -1.332 -5.745 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.936 -0.719 -5.550 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.245 -1.544 -7.223 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.059 0.728 -5.988 1.00 0.00 C ATOM 0 H ILE B 12 0.548 0.022 -3.426 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.066 0.089 -5.893 1.00 0.00 H new ATOM 0 HB ILE B 12 0.524 -2.301 -5.246 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.206 -0.790 -4.496 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.660 -1.316 -6.105 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.028 -2.162 -7.662 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.718 -2.042 -7.337 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.217 -0.580 -7.730 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.077 1.075 -5.814 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.824 0.808 -7.049 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.364 1.342 -5.416 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.496 -4.458 -3.182 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.824 -4.169 -3.483 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.227 -4.131 -4.805 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.346 -4.377 -5.839 1.00 0.00 C HETATM 192 C4A NAL B 13 0.990 -4.672 -5.550 1.00 0.00 C HETATM 193 C5 NAL B 13 1.904 -4.935 -6.574 1.00 0.00 C HETATM 194 C6 NAL B 13 3.224 -5.201 -6.259 1.00 0.00 C HETATM 195 C7 NAL B 13 3.646 -5.218 -4.945 1.00 0.00 C HETATM 196 C8 NAL B 13 2.761 -4.964 -3.915 1.00 0.00 C HETATM 197 C8A NAL B 13 1.420 -4.693 -4.207 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.811 -3.876 -2.384 1.00 0.00 C HETATM 199 CA NAL B 13 -2.121 -2.391 -2.201 1.00 0.00 C HETATM 200 C NAL B 13 -1.977 -2.016 -0.720 1.00 0.00 C HETATM 201 N NAL B 13 -1.262 -1.577 -3.055 1.00 0.00 N HETATM 202 O NAL B 13 -2.802 -1.284 -0.180 1.00 0.00 O HETATM 0 HA NAL B 13 -3.150 -2.194 -2.503 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.740 -4.406 -2.594 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.422 -4.273 -1.446 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.106 -4.975 -2.881 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.690 -5.434 -4.717 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.939 -5.399 -7.057 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.579 -4.930 -7.614 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.689 -4.342 -6.873 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.267 -3.901 -5.037 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.818 -4.503 -2.141 1.00 0.00 H new ATOM 214 N PHE B 14 -0.936 -2.533 -0.061 1.00 0.00 N ATOM 215 CA PHE B 14 -0.706 -2.258 1.361 1.00 0.00 C ATOM 216 C PHE B 14 -0.626 -0.768 1.619 1.00 0.00 C ATOM 217 O PHE B 14 -1.352 -0.229 2.451 1.00 0.00 O ATOM 218 CB PHE B 14 0.567 -2.950 1.842 1.00 0.00 C ATOM 219 CG PHE B 14 0.426 -4.437 1.980 1.00 0.00 C ATOM 220 CD1 PHE B 14 0.300 -5.245 0.861 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.421 -5.028 3.231 1.00 0.00 C ATOM 222 CE1 PHE B 14 0.171 -6.614 0.988 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.292 -6.397 3.367 1.00 0.00 C ATOM 224 CZ PHE B 14 0.166 -7.192 2.244 1.00 0.00 C ATOM 0 H PHE B 14 -0.240 -3.144 -0.488 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.552 -2.656 1.922 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.375 -2.733 1.143 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.857 -2.530 2.805 1.00 0.00 H new ATOM 0 HD1 PHE B 14 0.303 -4.798 -0.122 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.519 -4.412 4.112 1.00 0.00 H new ATOM 0 HE1 PHE B 14 0.074 -7.232 0.108 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.290 -6.845 4.350 1.00 0.00 H new ATOM 0 HZ PHE B 14 0.064 -8.262 2.347 1.00 0.00 H new ATOM 234 N GLN B 15 0.233 -0.101 0.874 1.00 0.00 N ATOM 235 CA GLN B 15 0.378 1.335 0.988 1.00 0.00 C ATOM 236 C GLN B 15 -0.616 2.000 0.040 1.00 0.00 C ATOM 237 O GLN B 15 -0.463 3.165 -0.328 1.00 0.00 O ATOM 238 CB GLN B 15 1.812 1.738 0.655 1.00 0.00 C ATOM 239 CG GLN B 15 2.834 1.381 1.731 1.00 0.00 C ATOM 240 CD GLN B 15 2.297 0.446 2.799 1.00 0.00 C ATOM 241 OE1 GLN B 15 1.966 -0.704 2.524 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.221 0.936 4.027 1.00 0.00 N ATOM 0 H GLN B 15 0.843 -0.534 0.181 1.00 0.00 H new ATOM 0 HA GLN B 15 0.169 1.659 2.007 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.104 1.258 -0.279 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.844 2.814 0.484 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.700 0.918 1.257 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.183 2.298 2.206 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.507 1.898 4.211 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.877 0.352 4.789 1.00 0.00 H new ATOM 251 N ASN B 16 -1.638 1.226 -0.352 1.00 0.00 N ATOM 252 CA ASN B 16 -2.673 1.687 -1.262 1.00 0.00 C ATOM 253 C ASN B 16 -4.080 1.468 -0.703 1.00 0.00 C ATOM 254 O ASN B 16 -5.030 2.010 -1.224 1.00 0.00 O ATOM 255 CB ASN B 16 -2.557 0.941 -2.581 1.00 0.00 C ATOM 256 CG ASN B 16 -3.041 1.765 -3.757 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.750 2.957 -3.855 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.786 1.134 -4.658 1.00 0.00 N ATOM 0 H ASN B 16 -1.762 0.262 -0.041 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.525 2.758 -1.401 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.517 0.657 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.135 0.018 -2.525 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.141 1.639 -5.470 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.003 0.145 -4.538 1.00 0.00 H new ATOM 265 N ARG B 17 -4.228 0.639 0.324 1.00 0.00 N ATOM 266 CA ARG B 17 -5.559 0.348 0.870 1.00 0.00 C ATOM 267 C ARG B 17 -6.492 -0.016 -0.275 1.00 0.00 C ATOM 268 O ARG B 17 -7.697 0.225 -0.216 1.00 0.00 O ATOM 269 CB ARG B 17 -6.158 1.561 1.594 1.00 0.00 C ATOM 270 CG ARG B 17 -7.550 1.328 2.168 1.00 0.00 C ATOM 271 CD ARG B 17 -8.566 2.291 1.579 1.00 0.00 C ATOM 272 NE ARG B 17 -9.835 2.262 2.303 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.780 1.346 2.105 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.606 0.384 1.208 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.904 1.394 2.807 1.00 0.00 N ATOM 0 H ARG B 17 -3.459 0.160 0.793 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.453 -0.470 1.583 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.489 1.852 2.403 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.201 2.399 0.898 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -7.860 0.303 1.967 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.522 1.446 3.251 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.160 3.303 1.600 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.740 2.039 0.533 1.00 0.00 H new ATOM 0 HE ARG B 17 -10.007 2.986 3.001 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.744 0.343 0.665 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.335 -0.315 1.062 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -12.043 2.132 3.497 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.629 0.693 2.657 1.00 0.00 H new ATOM 289 N ARG B 18 -5.898 -0.506 -1.356 1.00 0.00 N ATOM 290 CA ARG B 18 -6.620 -0.808 -2.576 1.00 0.00 C ATOM 291 C ARG B 18 -6.581 0.448 -3.453 1.00 0.00 C ATOM 292 O ARG B 18 -6.579 0.366 -4.681 1.00 0.00 O ATOM 293 CB ARG B 18 -8.069 -1.236 -2.309 1.00 0.00 C ATOM 294 CG ARG B 18 -8.721 -1.942 -3.488 1.00 0.00 C ATOM 295 CD ARG B 18 -9.919 -1.165 -4.011 1.00 0.00 C ATOM 296 NE ARG B 18 -10.058 -1.284 -5.462 1.00 0.00 N ATOM 297 CZ ARG B 18 -10.640 -2.314 -6.070 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.132 -3.323 -5.361 1.00 0.00 N ATOM 299 NH2 ARG B 18 -10.730 -2.336 -7.393 1.00 0.00 N ATOM 0 H ARG B 18 -4.899 -0.704 -1.407 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.146 -1.652 -3.076 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.090 -1.897 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.658 -0.356 -2.052 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.991 -2.068 -4.287 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.037 -2.940 -3.186 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.826 -1.529 -3.529 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -9.815 -0.114 -3.742 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.686 -0.532 -6.043 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -11.065 -3.312 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.577 -4.110 -5.834 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.353 -1.564 -7.943 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -11.176 -3.125 -7.861 1.00 0.00 H new HETATM 313 N NLE B 19 -6.517 1.619 -2.790 1.00 0.00 N HETATM 314 CA NLE B 19 -6.438 2.907 -3.472 1.00 0.00 C HETATM 315 C NLE B 19 -5.509 3.890 -2.723 1.00 0.00 C HETATM 316 O NLE B 19 -4.585 4.446 -3.316 1.00 0.00 O HETATM 317 CB NLE B 19 -7.829 3.531 -3.634 1.00 0.00 C HETATM 318 CG NLE B 19 -8.885 2.573 -4.166 1.00 0.00 C HETATM 319 CD NLE B 19 -10.044 2.417 -3.193 1.00 0.00 C HETATM 320 CE NLE B 19 -9.594 2.036 -1.796 1.00 0.00 C HETATM 0 HG3 NLE B 19 -9.259 2.938 -5.122 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.432 1.599 -4.352 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -9.061 1.086 -1.832 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.933 2.809 -1.403 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.464 1.939 -1.147 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.602 3.352 -3.147 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.728 1.656 -3.569 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.157 3.915 -2.668 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -7.756 4.384 -4.309 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.017 2.720 -4.460 1.00 0.00 H new HETATM 0 H NLE B 19 -5.993 1.465 -1.929 1.00 0.00 H new ATOM 332 N LYS B 20 -5.748 4.088 -1.413 1.00 0.00 N ATOM 333 CA LYS B 20 -4.914 4.987 -0.592 1.00 0.00 C ATOM 334 C LYS B 20 -3.779 4.210 0.086 1.00 0.00 C ATOM 335 O LYS B 20 -2.644 4.235 -0.380 1.00 0.00 O ATOM 336 CB LYS B 20 -5.761 5.700 0.468 1.00 0.00 C ATOM 337 CG LYS B 20 -5.101 6.940 1.062 1.00 0.00 C ATOM 338 CD LYS B 20 -3.759 6.632 1.716 1.00 0.00 C ATOM 339 CE LYS B 20 -2.593 6.850 0.757 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.256 8.293 0.614 1.00 0.00 N ATOM 0 H LYS B 20 -6.508 3.640 -0.902 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.480 5.735 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.714 5.987 0.024 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -5.982 4.999 1.273 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -4.957 7.682 0.277 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.768 7.384 1.801 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.630 7.265 2.594 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.754 5.599 2.064 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.719 6.307 1.118 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.844 6.437 -0.220 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.459 8.400 -0.046 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.081 8.807 0.246 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.992 8.681 1.542 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.236 5.040 4.380 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.869 3.813 3.856 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.418 2.817 4.700 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.322 3.011 6.063 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.688 4.245 6.609 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.613 4.470 7.987 1.00 0.00 C HETATM 360 C6 NAL B 21 -1.962 5.706 8.496 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.394 6.718 7.661 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.481 6.519 6.297 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.133 5.277 5.756 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.924 3.561 2.376 1.00 0.00 C HETATM 365 CA NAL B 21 -3.104 2.714 1.911 1.00 0.00 C HETATM 366 C NAL B 21 -3.722 1.961 3.083 1.00 0.00 C HETATM 367 N NAL B 21 -4.096 3.516 1.186 1.00 0.00 N HETATM 368 O NAL B 21 -4.271 2.563 4.008 1.00 0.00 O HETATM 0 HA NAL B 21 -2.729 1.973 1.205 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.959 4.521 1.860 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.000 3.069 2.072 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.819 7.325 5.646 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.669 7.684 8.083 1.00 0.00 H new HETATM 0 H6 NAL B 21 -1.896 5.885 9.569 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.281 3.675 8.655 1.00 0.00 H new HETATM 0 H4 NAL B 21 -0.964 2.209 6.708 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.131 1.854 4.279 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.606 5.824 3.720 1.00 0.00 H new ATOM 380 N LYS B 22 -3.637 0.633 3.027 1.00 0.00 N ATOM 381 CA LYS B 22 -4.194 -0.210 4.068 1.00 0.00 C ATOM 382 C LYS B 22 -3.824 -1.679 3.839 1.00 0.00 C ATOM 383 O LYS B 22 -2.837 -2.169 4.390 1.00 0.00 O ATOM 384 CB LYS B 22 -5.713 -0.030 4.113 1.00 0.00 C ATOM 385 CG LYS B 22 -6.401 -0.842 5.196 1.00 0.00 C ATOM 386 CD LYS B 22 -7.833 -1.176 4.807 1.00 0.00 C ATOM 387 CE LYS B 22 -7.882 -2.066 3.575 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.206 -2.731 3.423 1.00 0.00 N ATOM 0 H LYS B 22 -3.186 0.123 2.268 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.773 0.088 5.028 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.939 1.025 4.266 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.130 -0.308 3.145 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.845 -1.763 5.372 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.397 -0.283 6.132 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.330 -1.676 5.638 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.383 -0.255 4.614 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.671 -1.469 2.687 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.101 -2.823 3.643 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.199 -3.329 2.572 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.396 -3.321 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.949 -2.009 3.333 1.00 0.00 H new ATOM 402 N LYS B 23 -4.615 -2.375 3.025 1.00 0.00 N ATOM 403 CA LYS B 23 -4.364 -3.779 2.724 1.00 0.00 C ATOM 404 C LYS B 23 -3.631 -3.918 1.394 1.00 0.00 C ATOM 405 O LYS B 23 -4.032 -3.333 0.389 1.00 0.00 O ATOM 406 CB LYS B 23 -5.689 -4.552 2.683 1.00 0.00 C ATOM 407 CG LYS B 23 -5.628 -5.854 1.897 1.00 0.00 C ATOM 408 CD LYS B 23 -6.011 -5.633 0.442 1.00 0.00 C ATOM 409 CE LYS B 23 -5.289 -6.602 -0.479 1.00 0.00 C ATOM 410 NZ LYS B 23 -5.713 -6.441 -1.899 1.00 0.00 N ATOM 0 H LYS B 23 -5.437 -1.987 2.562 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.734 -4.197 3.510 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.000 -4.772 3.704 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -6.456 -3.913 2.246 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -4.622 -6.269 1.952 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.300 -6.585 2.346 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -7.088 -5.754 0.326 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.772 -4.609 0.154 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -4.213 -6.443 -0.401 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.485 -7.624 -0.156 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -5.197 -7.120 -2.494 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -6.735 -6.617 -1.978 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.503 -5.473 -2.216 1.00 0.00 H new HETATM 424 N NH2 B 24 -2.562 -4.702 1.388 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.720 7.310 -0.842 1.00 0.00 N HETATM 429 CA ABU A 1 10.383 6.344 0.076 1.00 0.00 C HETATM 430 CB ABU A 1 9.478 5.218 0.524 1.00 0.00 C HETATM 431 CG ABU A 1 9.601 5.025 2.038 1.00 0.00 C HETATM 432 CD ABU A 1 9.054 3.688 2.505 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.808 2.876 3.041 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.445 5.443 0.260 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.746 4.296 0.008 1.00 0.00 H new HETATM 0 HG1 ABU A 1 8.947 4.213 2.356 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.633 4.780 2.291 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.311 5.944 2.547 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.926 4.866 2.647 1.00 0.00 C HETATM 444 O2 ACA A 7 0.881 5.514 2.593 1.00 0.00 O HETATM 445 C2 ACA A 7 2.500 4.455 3.985 1.00 0.00 C HETATM 446 C3 ACA A 7 1.436 3.935 4.940 1.00 0.00 C HETATM 447 C4 ACA A 7 1.981 3.733 6.351 1.00 0.00 C HETATM 448 C5 ACA A 7 3.427 3.257 6.344 1.00 0.00 C HETATM 449 C6 ACA A 7 3.843 2.721 7.683 1.00 0.00 C HETATM 450 N6 ACA A 7 4.064 1.273 7.724 1.00 0.00 N HETATM 0 H62 ACA A 7 4.760 3.223 7.991 1.00 0.00 H new HETATM 0 H61 ACA A 7 3.078 2.978 8.415 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.551 2.482 5.588 1.00 0.00 H new HETATM 0 H51 ACA A 7 4.080 4.083 6.064 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.911 4.670 6.904 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.363 3.006 6.877 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.603 4.637 4.971 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.043 2.990 4.565 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.254 3.683 3.832 1.00 0.00 H new HETATM 0 H21 ACA A 7 3.005 5.308 4.438 1.00 0.00 H new