USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 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 Single : B 9 GLN :FLIP amide:sc= -0.195 F(o=-0.72,f=-0.2) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -6.86! C(o=-6.9!,f=-18!) USER MOD Single : B 16 ASN : amide:sc= -5.45! C(o=-5.5!,f=-8.1!) 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+ 173:sc= 0 (180deg=-0.0361) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.753 3.754 2.753 1.00 0.00 N ATOM 2 CA PRO A 2 7.131 2.822 3.680 1.00 0.00 C ATOM 3 C PRO A 2 6.299 1.725 2.991 1.00 0.00 C ATOM 4 O PRO A 2 5.141 1.509 3.348 1.00 0.00 O ATOM 5 CB PRO A 2 6.207 3.765 4.443 1.00 0.00 C ATOM 6 CG PRO A 2 5.828 4.832 3.446 1.00 0.00 C ATOM 7 CD PRO A 2 6.743 4.680 2.249 1.00 0.00 C ATOM 0 HA PRO A 2 7.859 2.268 4.272 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.326 3.240 4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.710 4.195 5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.785 4.725 3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.934 5.823 3.886 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.218 4.278 1.383 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.178 5.632 1.945 1.00 0.00 H new ATOM 15 N PRO A 3 6.868 1.024 1.995 1.00 0.00 N ATOM 16 CA PRO A 3 6.162 -0.041 1.263 1.00 0.00 C ATOM 17 C PRO A 3 5.835 -1.257 2.122 1.00 0.00 C ATOM 18 O PRO A 3 6.702 -1.788 2.817 1.00 0.00 O ATOM 19 CB PRO A 3 7.153 -0.439 0.165 1.00 0.00 C ATOM 20 CG PRO A 3 8.483 -0.023 0.685 1.00 0.00 C ATOM 21 CD PRO A 3 8.233 1.214 1.494 1.00 0.00 C ATOM 0 HA PRO A 3 5.197 0.313 0.899 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.121 -1.511 -0.027 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.922 0.060 -0.776 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.927 -0.808 1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.178 0.176 -0.131 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.950 1.312 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.316 2.115 0.886 1.00 0.00 H new ATOM 29 N ILE A 4 4.576 -1.702 2.044 1.00 0.00 N ATOM 30 CA ILE A 4 4.101 -2.877 2.791 1.00 0.00 C ATOM 31 C ILE A 4 4.878 -3.062 4.083 1.00 0.00 C ATOM 32 O ILE A 4 5.852 -3.812 4.146 1.00 0.00 O ATOM 33 CB ILE A 4 4.187 -4.177 1.949 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.455 -5.333 2.649 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.638 -4.548 1.652 1.00 0.00 C ATOM 36 CD1 ILE A 4 4.186 -5.906 3.848 1.00 0.00 C ATOM 0 H ILE A 4 3.860 -1.263 1.466 1.00 0.00 H new ATOM 0 HA ILE A 4 3.054 -2.687 3.026 1.00 0.00 H new ATOM 0 HB ILE A 4 3.691 -3.991 0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.474 -4.983 2.971 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.288 -6.131 1.926 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.666 -5.463 1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.113 -3.741 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.172 -4.705 2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.598 -6.716 4.280 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.156 -6.290 3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.330 -5.124 4.594 1.00 0.00 H new ATOM 48 N LEU A 5 4.450 -2.358 5.108 1.00 0.00 N ATOM 49 CA LEU A 5 5.112 -2.429 6.396 1.00 0.00 C ATOM 50 C LEU A 5 4.215 -1.908 7.517 1.00 0.00 C ATOM 51 O LEU A 5 4.533 -2.053 8.699 1.00 0.00 O ATOM 52 CB LEU A 5 6.402 -1.615 6.356 1.00 0.00 C ATOM 53 CG LEU A 5 6.304 -0.272 5.621 1.00 0.00 C ATOM 54 CD1 LEU A 5 5.030 0.469 5.998 1.00 0.00 C ATOM 55 CD2 LEU A 5 7.512 0.588 5.939 1.00 0.00 C ATOM 0 H LEU A 5 3.647 -1.730 5.077 1.00 0.00 H new ATOM 0 HA LEU A 5 5.337 -3.476 6.601 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.727 -1.428 7.380 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.177 -2.216 5.880 1.00 0.00 H new ATOM 0 HG LEU A 5 6.278 -0.476 4.551 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.988 1.417 5.462 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.164 -0.137 5.732 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.024 0.659 7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.431 1.538 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.556 0.771 7.013 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.419 0.073 5.622 1.00 0.00 H new ATOM 67 N LEU A 6 3.106 -1.281 7.134 1.00 0.00 N ATOM 68 CA LEU A 6 2.163 -0.707 8.078 1.00 0.00 C ATOM 69 C LEU A 6 2.650 0.659 8.547 1.00 0.00 C ATOM 70 O LEU A 6 2.789 0.909 9.746 1.00 0.00 O ATOM 71 CB LEU A 6 1.927 -1.642 9.270 1.00 0.00 C ATOM 72 CG LEU A 6 0.455 -1.857 9.641 1.00 0.00 C ATOM 73 CD1 LEU A 6 0.121 -3.341 9.684 1.00 0.00 C ATOM 74 CD2 LEU A 6 0.140 -1.199 10.976 1.00 0.00 C ATOM 0 H LEU A 6 2.839 -1.159 6.157 1.00 0.00 H new ATOM 0 HA LEU A 6 1.208 -0.580 7.568 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.376 -2.610 9.048 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.450 -1.240 10.138 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.162 -1.391 8.873 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.928 -3.470 9.949 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.305 -3.784 8.705 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.747 -3.833 10.428 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.909 -1.362 11.223 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.768 -1.634 11.753 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.335 -0.129 10.909 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.656 4.722 1.713 1.00 0.00 N ATOM 88 CA ARG B 8 2.314 5.219 0.385 1.00 0.00 C ATOM 89 C ARG B 8 3.263 4.724 -0.713 1.00 0.00 C ATOM 90 O ARG B 8 3.032 4.989 -1.890 1.00 0.00 O ATOM 91 CB ARG B 8 2.270 6.744 0.396 1.00 0.00 C ATOM 92 CG ARG B 8 1.817 7.352 -0.923 1.00 0.00 C ATOM 93 CD ARG B 8 2.989 7.915 -1.712 1.00 0.00 C ATOM 94 NE ARG B 8 2.565 8.469 -2.996 1.00 0.00 N ATOM 95 CZ ARG B 8 3.391 8.697 -4.014 1.00 0.00 C ATOM 96 NH1 ARG B 8 4.684 8.421 -3.904 1.00 0.00 N ATOM 97 NH2 ARG B 8 2.921 9.201 -5.147 1.00 0.00 N ATOM 0 HA ARG B 8 1.330 4.818 0.144 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.597 7.074 1.188 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.261 7.126 0.640 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.308 6.594 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.094 8.144 -0.730 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.481 8.691 -1.126 1.00 0.00 H new ATOM 0 HD3 ARG B 8 3.724 7.128 -1.881 1.00 0.00 H new ATOM 0 HE ARG B 8 1.578 8.694 -3.119 1.00 0.00 H new ATOM 0 HH11 ARG B 8 5.050 8.032 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG B 8 5.312 8.598 -4.688 1.00 0.00 H new ATOM 0 HH21 ARG B 8 1.927 9.413 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG B 8 3.553 9.376 -5.928 1.00 0.00 H new ATOM 111 N GLN B 9 4.315 3.993 -0.351 1.00 0.00 N ATOM 112 CA GLN B 9 5.236 3.470 -1.357 1.00 0.00 C ATOM 113 C GLN B 9 4.525 2.405 -2.162 1.00 0.00 C ATOM 114 O GLN B 9 4.278 2.577 -3.356 1.00 0.00 O ATOM 115 CB GLN B 9 6.489 2.895 -0.710 1.00 0.00 C ATOM 116 CG GLN B 9 7.406 2.191 -1.700 1.00 0.00 C ATOM 117 CD GLN B 9 8.166 3.162 -2.582 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.465 3.775 -3.529 1.00 0.00 O flip ATOM 119 NE2 GLN B 9 9.369 3.362 -2.414 1.00 0.00 N flip ATOM 0 H GLN B 9 4.548 3.753 0.612 1.00 0.00 H new ATOM 0 HA GLN B 9 5.549 4.284 -2.011 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.040 3.699 -0.223 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.197 2.191 0.069 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.116 1.570 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.814 1.523 -2.326 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.869 2.870 -1.674 1.00 0.00 H new ATOM 0 HE22 GLN B 9 9.865 4.020 -3.015 1.00 0.00 H new ATOM 128 N ILE B 10 4.143 1.329 -1.490 1.00 0.00 N ATOM 129 CA ILE B 10 3.392 0.271 -2.134 1.00 0.00 C ATOM 130 C ILE B 10 1.965 0.766 -2.300 1.00 0.00 C ATOM 131 O ILE B 10 1.002 0.129 -1.875 1.00 0.00 O ATOM 132 CB ILE B 10 3.456 -1.058 -1.331 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.784 -1.761 -1.614 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.299 -1.990 -1.683 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.106 -2.861 -0.630 1.00 0.00 C ATOM 0 H ILE B 10 4.342 1.169 -0.502 1.00 0.00 H new ATOM 0 HA ILE B 10 3.825 0.041 -3.107 1.00 0.00 H new ATOM 0 HB ILE B 10 3.377 -0.814 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.757 -2.181 -2.620 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.587 -1.024 -1.598 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.381 -2.907 -1.100 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.353 -1.498 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.336 -2.231 -2.745 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.062 -3.315 -0.892 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.166 -2.444 0.375 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.323 -3.619 -0.662 1.00 0.00 H new ATOM 147 N LYS B 11 1.845 1.934 -2.934 1.00 0.00 N ATOM 148 CA LYS B 11 0.557 2.545 -3.182 1.00 0.00 C ATOM 149 C LYS B 11 -0.126 1.792 -4.297 1.00 0.00 C ATOM 150 O LYS B 11 -0.738 2.364 -5.198 1.00 0.00 O ATOM 151 CB LYS B 11 0.727 4.016 -3.527 1.00 0.00 C ATOM 152 CG LYS B 11 1.500 4.260 -4.814 1.00 0.00 C ATOM 153 CD LYS B 11 0.611 4.852 -5.898 1.00 0.00 C ATOM 154 CE LYS B 11 0.908 6.327 -6.120 1.00 0.00 C ATOM 155 NZ LYS B 11 2.144 6.530 -6.926 1.00 0.00 N ATOM 0 H LYS B 11 2.638 2.472 -3.284 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.062 2.493 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.258 4.475 -3.613 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.241 4.515 -2.705 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.333 4.935 -4.617 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.928 3.321 -5.166 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.759 4.306 -6.830 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.435 4.729 -5.619 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.064 6.795 -6.626 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.017 6.824 -5.156 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.311 7.548 -7.055 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.955 6.106 -6.431 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.030 6.078 -7.856 1.00 0.00 H new ATOM 169 N ILE B 12 0.000 0.484 -4.191 1.00 0.00 N ATOM 170 CA ILE B 12 -0.566 -0.447 -5.117 1.00 0.00 C ATOM 171 C ILE B 12 -1.559 -1.328 -4.362 1.00 0.00 C ATOM 172 O ILE B 12 -2.588 -1.728 -4.905 1.00 0.00 O ATOM 173 CB ILE B 12 0.540 -1.322 -5.759 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.937 -0.704 -5.555 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.261 -1.532 -7.239 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.065 0.739 -6.008 1.00 0.00 C ATOM 0 H ILE B 12 0.516 0.038 -3.433 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.072 0.093 -5.918 1.00 0.00 H new ATOM 0 HB ILE B 12 0.529 -2.291 -5.260 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.194 -0.763 -4.497 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.668 -1.306 -6.095 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.048 -2.149 -7.674 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.700 -2.031 -7.361 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.235 -0.567 -7.745 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.081 1.089 -5.826 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.843 0.807 -7.073 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.362 1.359 -5.451 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.482 -4.558 -3.324 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.841 -4.217 -3.555 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.305 -4.126 -4.855 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.480 -4.370 -5.937 1.00 0.00 C HETATM 192 C4A NAL B 13 0.856 -4.715 -5.719 1.00 0.00 C HETATM 193 C5 NAL B 13 1.714 -4.977 -6.792 1.00 0.00 C HETATM 194 C6 NAL B 13 3.037 -5.295 -6.547 1.00 0.00 C HETATM 195 C7 NAL B 13 3.519 -5.367 -5.255 1.00 0.00 C HETATM 196 C8 NAL B 13 2.690 -5.116 -4.178 1.00 0.00 C HETATM 197 C8A NAL B 13 1.348 -4.792 -4.399 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.762 -3.921 -2.403 1.00 0.00 C HETATM 199 CA NAL B 13 -2.095 -2.436 -2.237 1.00 0.00 C HETATM 200 C NAL B 13 -1.976 -2.045 -0.756 1.00 0.00 C HETATM 201 N NAL B 13 -1.238 -1.612 -3.089 1.00 0.00 N HETATM 202 O NAL B 13 -2.829 -1.335 -0.230 1.00 0.00 O HETATM 0 HA NAL B 13 -3.122 -2.259 -2.555 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.689 -4.477 -2.540 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.305 -4.285 -1.483 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.080 -5.170 -3.162 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.564 -5.624 -5.083 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.708 -5.491 -7.384 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.342 -4.931 -7.815 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.869 -4.294 -6.952 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.346 -3.855 -5.030 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.850 -4.644 -2.302 1.00 0.00 H new ATOM 214 N PHE B 14 -0.926 -2.527 -0.081 1.00 0.00 N ATOM 215 CA PHE B 14 -0.727 -2.233 1.342 1.00 0.00 C ATOM 216 C PHE B 14 -0.628 -0.741 1.585 1.00 0.00 C ATOM 217 O PHE B 14 -1.385 -0.185 2.376 1.00 0.00 O ATOM 218 CB PHE B 14 0.513 -2.947 1.873 1.00 0.00 C ATOM 219 CG PHE B 14 0.185 -4.178 2.664 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.369 -5.285 2.044 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.425 -4.223 4.026 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.675 -6.420 2.770 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.121 -5.356 4.759 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.430 -6.456 4.129 1.00 0.00 C ATOM 0 H PHE B 14 -0.205 -3.119 -0.494 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.597 -2.604 1.884 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.155 -3.220 1.036 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.081 -2.260 2.500 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.564 -5.261 0.982 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.854 -3.365 4.522 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.105 -7.278 2.275 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.314 -5.381 5.821 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.669 -7.342 4.698 1.00 0.00 H new ATOM 234 N GLN B 15 0.273 -0.083 0.880 1.00 0.00 N ATOM 235 CA GLN B 15 0.408 1.355 1.004 1.00 0.00 C ATOM 236 C GLN B 15 -0.579 2.020 0.047 1.00 0.00 C ATOM 237 O GLN B 15 -0.419 3.179 -0.336 1.00 0.00 O ATOM 238 CB GLN B 15 1.850 1.781 0.711 1.00 0.00 C ATOM 239 CG GLN B 15 2.751 1.739 1.936 1.00 0.00 C ATOM 240 CD GLN B 15 2.525 0.504 2.785 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.353 -0.595 2.265 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.521 0.683 4.100 1.00 0.00 N ATOM 0 H GLN B 15 0.918 -0.518 0.220 1.00 0.00 H new ATOM 0 HA GLN B 15 0.180 1.669 2.023 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.264 1.130 -0.059 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.847 2.793 0.305 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.793 1.770 1.617 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.576 2.628 2.541 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.668 1.615 4.488 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.371 -0.111 4.722 1.00 0.00 H new ATOM 251 N ASN B 16 -1.608 1.247 -0.335 1.00 0.00 N ATOM 252 CA ASN B 16 -2.639 1.705 -1.250 1.00 0.00 C ATOM 253 C ASN B 16 -4.048 1.465 -0.713 1.00 0.00 C ATOM 254 O ASN B 16 -5.002 1.961 -1.274 1.00 0.00 O ATOM 255 CB ASN B 16 -2.494 0.972 -2.571 1.00 0.00 C ATOM 256 CG ASN B 16 -2.977 1.795 -3.750 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.701 2.991 -3.843 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.705 1.156 -4.659 1.00 0.00 N ATOM 0 H ASN B 16 -1.739 0.288 -0.012 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.507 2.780 -1.375 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.448 0.706 -2.722 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.057 0.039 -2.529 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.059 1.658 -5.474 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.910 0.164 -4.542 1.00 0.00 H new ATOM 265 N ARG B 17 -4.199 0.664 0.338 1.00 0.00 N ATOM 266 CA ARG B 17 -5.536 0.354 0.862 1.00 0.00 C ATOM 267 C ARG B 17 -6.450 0.000 -0.301 1.00 0.00 C ATOM 268 O ARG B 17 -7.646 0.284 -0.282 1.00 0.00 O ATOM 269 CB ARG B 17 -6.155 1.544 1.606 1.00 0.00 C ATOM 270 CG ARG B 17 -7.537 1.272 2.190 1.00 0.00 C ATOM 271 CD ARG B 17 -8.409 2.517 2.155 1.00 0.00 C ATOM 272 NE ARG B 17 -8.538 3.124 3.478 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.177 2.549 4.495 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.766 1.370 4.336 1.00 0.00 N ATOM 275 NH2 ARG B 17 -9.230 3.157 5.672 1.00 0.00 N ATOM 0 H ARG B 17 -3.429 0.222 0.840 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.432 -0.475 1.562 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.485 1.841 2.413 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.223 2.389 0.921 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.020 0.472 1.629 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.437 0.925 3.218 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.981 3.242 1.462 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -9.397 2.258 1.775 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.115 4.039 3.631 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.730 0.900 3.431 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.254 0.934 5.118 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -8.782 4.064 5.798 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -9.719 2.717 6.452 1.00 0.00 H new ATOM 289 N ARG B 18 -5.847 -0.530 -1.356 1.00 0.00 N ATOM 290 CA ARG B 18 -6.554 -0.827 -2.587 1.00 0.00 C ATOM 291 C ARG B 18 -6.546 0.441 -3.446 1.00 0.00 C ATOM 292 O ARG B 18 -6.521 0.376 -4.675 1.00 0.00 O ATOM 293 CB ARG B 18 -7.993 -1.297 -2.332 1.00 0.00 C ATOM 294 CG ARG B 18 -8.623 -1.997 -3.525 1.00 0.00 C ATOM 295 CD ARG B 18 -10.023 -1.471 -3.806 1.00 0.00 C ATOM 296 NE ARG B 18 -10.348 -1.505 -5.230 1.00 0.00 N ATOM 297 CZ ARG B 18 -10.817 -2.579 -5.860 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.002 -3.716 -5.202 1.00 0.00 N ATOM 299 NH2 ARG B 18 -11.097 -2.517 -7.154 1.00 0.00 N ATOM 0 H ARG B 18 -4.855 -0.765 -1.379 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.052 -1.647 -3.100 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.999 -1.975 -1.478 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.605 -0.437 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.996 -1.853 -4.405 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.667 -3.070 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.751 -2.066 -3.254 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.105 -0.447 -3.440 1.00 0.00 H new ATOM 0 HE ARG B 18 -10.207 -0.654 -5.774 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.784 -3.771 -4.207 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.362 -4.536 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.953 -1.647 -7.666 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -11.457 -3.340 -7.638 1.00 0.00 H new HETATM 313 N NLE B 19 -6.535 1.603 -2.768 1.00 0.00 N HETATM 314 CA NLE B 19 -6.493 2.902 -3.434 1.00 0.00 C HETATM 315 C NLE B 19 -5.553 3.885 -2.698 1.00 0.00 C HETATM 316 O NLE B 19 -4.624 4.423 -3.298 1.00 0.00 O HETATM 317 CB NLE B 19 -7.895 3.508 -3.544 1.00 0.00 C HETATM 318 CG NLE B 19 -8.962 2.527 -4.006 1.00 0.00 C HETATM 319 CD NLE B 19 -10.072 2.376 -2.978 1.00 0.00 C HETATM 320 CE NLE B 19 -9.554 1.969 -1.613 1.00 0.00 C HETATM 0 HG3 NLE B 19 -9.385 2.868 -4.951 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.506 1.555 -4.194 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -9.038 1.012 -1.690 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.861 2.726 -1.246 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.390 1.876 -0.920 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.612 3.319 -2.891 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.787 1.631 -3.328 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.183 3.910 -2.572 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -7.863 4.347 -4.239 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.101 2.736 -4.437 1.00 0.00 H new HETATM 0 H NLE B 19 -5.983 1.444 -1.925 1.00 0.00 H new ATOM 332 N LYS B 20 -5.793 4.101 -1.392 1.00 0.00 N ATOM 333 CA LYS B 20 -4.951 5.003 -0.583 1.00 0.00 C ATOM 334 C LYS B 20 -3.804 4.232 0.080 1.00 0.00 C ATOM 335 O LYS B 20 -2.673 4.263 -0.402 1.00 0.00 O ATOM 336 CB LYS B 20 -5.790 5.708 0.489 1.00 0.00 C ATOM 337 CG LYS B 20 -5.128 6.947 1.082 1.00 0.00 C ATOM 338 CD LYS B 20 -3.758 6.652 1.686 1.00 0.00 C ATOM 339 CE LYS B 20 -2.633 6.871 0.680 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.285 8.313 0.543 1.00 0.00 N ATOM 0 H LYS B 20 -6.558 3.666 -0.876 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.528 5.753 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.748 5.994 0.055 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.001 5.002 1.292 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.022 7.704 0.305 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.776 7.367 1.851 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.599 7.292 2.554 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.732 5.622 2.041 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.751 6.313 0.994 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.932 6.476 -0.291 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.517 8.420 -0.150 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.120 8.842 0.219 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.976 8.684 1.464 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.261 5.090 4.359 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.887 3.859 3.845 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.445 2.867 4.697 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.367 3.067 6.061 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.740 4.303 6.598 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.683 4.533 7.976 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.037 5.771 8.477 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.459 6.779 7.632 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.528 6.575 6.267 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.175 5.331 5.735 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.924 3.601 2.364 1.00 0.00 C HETATM 365 CA NAL B 21 -3.095 2.748 1.898 1.00 0.00 C HETATM 366 C NAL B 21 -3.696 1.978 3.064 1.00 0.00 C HETATM 367 N NAL B 21 -4.102 3.540 1.185 1.00 0.00 N HETATM 368 O NAL B 21 -4.288 2.559 3.976 1.00 0.00 O HETATM 0 HA NAL B 21 -2.713 2.021 1.181 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.958 4.558 1.843 1.00 0.00 H new HETATM 0 H91 NAL B 21 -0.995 3.111 2.071 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.856 7.379 5.609 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.741 7.747 8.047 1.00 0.00 H new HETATM 0 H6 NAL B 21 -1.983 5.954 9.550 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.361 3.740 8.651 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.017 2.267 6.714 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.150 1.903 4.283 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.623 5.872 3.691 1.00 0.00 H new ATOM 380 N LYS B 22 -3.536 0.660 3.018 1.00 0.00 N ATOM 381 CA LYS B 22 -4.058 -0.215 4.047 1.00 0.00 C ATOM 382 C LYS B 22 -3.648 -1.667 3.778 1.00 0.00 C ATOM 383 O LYS B 22 -2.697 -2.169 4.376 1.00 0.00 O ATOM 384 CB LYS B 22 -5.578 -0.075 4.111 1.00 0.00 C ATOM 385 CG LYS B 22 -6.225 -0.826 5.265 1.00 0.00 C ATOM 386 CD LYS B 22 -6.656 -2.228 4.861 1.00 0.00 C ATOM 387 CE LYS B 22 -7.557 -2.208 3.632 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.686 -3.174 3.753 1.00 0.00 N ATOM 0 H LYS B 22 -3.043 0.176 2.268 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.639 0.072 5.011 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.831 0.982 4.193 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.005 -0.434 3.174 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.523 -0.888 6.097 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.092 -0.268 5.620 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -5.774 -2.835 4.656 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.182 -2.700 5.691 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.953 -1.203 3.489 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.968 -2.447 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.275 -3.129 2.897 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.309 -4.137 3.864 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.263 -2.931 4.583 1.00 0.00 H new ATOM 402 N LYS B 23 -4.359 -2.333 2.868 1.00 0.00 N ATOM 403 CA LYS B 23 -4.053 -3.718 2.517 1.00 0.00 C ATOM 404 C LYS B 23 -3.626 -3.820 1.056 1.00 0.00 C ATOM 405 O LYS B 23 -2.565 -4.357 0.742 1.00 0.00 O ATOM 406 CB LYS B 23 -5.264 -4.624 2.766 1.00 0.00 C ATOM 407 CG LYS B 23 -4.920 -5.908 3.501 1.00 0.00 C ATOM 408 CD LYS B 23 -4.257 -5.624 4.838 1.00 0.00 C ATOM 409 CE LYS B 23 -4.643 -6.659 5.882 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.224 -8.031 5.484 1.00 0.00 N ATOM 0 H LYS B 23 -5.150 -1.935 2.361 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.231 -4.049 3.151 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.007 -4.073 3.342 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.723 -4.874 1.810 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.827 -6.491 3.660 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.255 -6.514 2.885 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.174 -5.617 4.714 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.545 -4.631 5.184 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -4.183 -6.401 6.836 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.722 -6.638 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -4.398 -8.689 6.271 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -4.771 -8.333 4.653 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -3.211 -8.030 5.250 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.461 -3.304 0.163 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.585 7.331 -0.964 1.00 0.00 N HETATM 429 CA ABU A 1 10.305 6.432 -0.022 1.00 0.00 C HETATM 430 CB ABU A 1 9.481 5.249 0.436 1.00 0.00 C HETATM 431 CG ABU A 1 9.593 5.098 1.955 1.00 0.00 C HETATM 432 CD ABU A 1 9.068 3.763 2.453 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.845 2.956 2.964 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.438 5.388 0.151 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.828 4.340 -0.056 1.00 0.00 H new HETATM 0 HG1 ABU A 1 8.998 4.245 2.281 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.636 4.939 2.229 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.225 6.003 2.439 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.852 4.962 2.746 1.00 0.00 C HETATM 444 O2 ACA A 7 0.803 5.597 2.649 1.00 0.00 O HETATM 445 C2 ACA A 7 2.423 4.612 4.105 1.00 0.00 C HETATM 446 C3 ACA A 7 1.391 3.981 5.024 1.00 0.00 C HETATM 447 C4 ACA A 7 1.745 4.173 6.496 1.00 0.00 C HETATM 448 C5 ACA A 7 3.215 3.880 6.780 1.00 0.00 C HETATM 449 C6 ACA A 7 3.382 2.885 7.897 1.00 0.00 C HETATM 450 N6 ACA A 7 2.907 1.538 7.585 1.00 0.00 N HETATM 0 HN61 ACA A 7 2.503 1.339 6.670 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.437 2.832 8.164 1.00 0.00 H new HETATM 0 H61 ACA A 7 2.849 3.250 8.775 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.690 3.496 5.877 1.00 0.00 H new HETATM 0 H51 ACA A 7 3.727 4.807 7.040 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.517 5.197 6.792 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.122 3.519 7.106 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.413 4.419 4.826 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.313 2.916 4.805 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.260 3.925 3.978 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.818 5.514 4.573 1.00 0.00 H new