USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, 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 Single : B 9 GLN :FLIP amide:sc= 0.0264 F(o=-0.66,f=0.026) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -10! C(o=-10!,f=-24!) USER MOD Single : B 16 ASN :FLIP amide:sc= -4.33! C(o=-6.9!,f=-4.3!) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 LYS NZ :NH3+ -168:sc= -0.102 (180deg=-0.312) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.849 3.660 2.520 1.00 0.00 N ATOM 2 CA PRO A 2 7.257 2.735 3.477 1.00 0.00 C ATOM 3 C PRO A 2 6.365 1.654 2.838 1.00 0.00 C ATOM 4 O PRO A 2 5.201 1.504 3.211 1.00 0.00 O ATOM 5 CB PRO A 2 6.400 3.694 4.291 1.00 0.00 C ATOM 6 CG PRO A 2 5.953 4.737 3.302 1.00 0.00 C ATOM 7 CD PRO A 2 6.838 4.618 2.081 1.00 0.00 C ATOM 0 HA PRO A 2 8.006 2.162 4.024 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.548 3.182 4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.969 4.139 5.107 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.907 4.587 3.033 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.031 5.734 3.736 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.286 4.257 1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.279 5.576 1.804 1.00 0.00 H new ATOM 15 N PRO A 3 6.897 0.890 1.870 1.00 0.00 N ATOM 16 CA PRO A 3 6.153 -0.176 1.171 1.00 0.00 C ATOM 17 C PRO A 3 5.802 -1.380 2.051 1.00 0.00 C ATOM 18 O PRO A 3 6.651 -1.906 2.770 1.00 0.00 O ATOM 19 CB PRO A 3 7.124 -0.612 0.071 1.00 0.00 C ATOM 20 CG PRO A 3 8.468 -0.247 0.590 1.00 0.00 C ATOM 21 CD PRO A 3 8.263 1.020 1.365 1.00 0.00 C ATOM 0 HA PRO A 3 5.189 0.193 0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.051 -1.682 -0.121 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.911 -0.104 -0.870 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.872 -1.035 1.225 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.177 -0.099 -0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.984 1.116 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.376 1.901 0.733 1.00 0.00 H new ATOM 29 N ILE A 4 4.539 -1.817 1.947 1.00 0.00 N ATOM 30 CA ILE A 4 4.008 -2.982 2.686 1.00 0.00 C ATOM 31 C ILE A 4 4.802 -3.305 3.953 1.00 0.00 C ATOM 32 O ILE A 4 5.123 -4.463 4.221 1.00 0.00 O ATOM 33 CB ILE A 4 3.980 -4.242 1.791 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.185 -5.365 2.482 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.402 -4.686 1.453 1.00 0.00 C ATOM 36 CD1 ILE A 4 3.885 -6.709 2.512 1.00 0.00 C ATOM 0 H ILE A 4 3.848 -1.371 1.344 1.00 0.00 H new ATOM 0 HA ILE A 4 2.997 -2.702 2.981 1.00 0.00 H new ATOM 0 HB ILE A 4 3.477 -4.004 0.854 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.967 -5.061 3.506 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.228 -5.480 1.973 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.366 -5.574 0.822 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.917 -3.885 0.922 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.940 -4.916 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.251 -7.438 3.017 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.078 -7.041 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.829 -6.616 3.048 1.00 0.00 H new ATOM 48 N LEU A 5 5.114 -2.279 4.721 1.00 0.00 N ATOM 49 CA LEU A 5 5.873 -2.448 5.955 1.00 0.00 C ATOM 50 C LEU A 5 4.997 -2.260 7.187 1.00 0.00 C ATOM 51 O LEU A 5 5.466 -2.390 8.317 1.00 0.00 O ATOM 52 CB LEU A 5 7.002 -1.431 5.992 1.00 0.00 C ATOM 53 CG LEU A 5 6.612 -0.018 5.543 1.00 0.00 C ATOM 54 CD1 LEU A 5 5.256 0.392 6.102 1.00 0.00 C ATOM 55 CD2 LEU A 5 7.660 0.973 5.996 1.00 0.00 C ATOM 0 H LEU A 5 4.855 -1.314 4.515 1.00 0.00 H new ATOM 0 HA LEU A 5 6.267 -3.464 5.969 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.392 -1.379 7.009 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.814 -1.787 5.357 1.00 0.00 H new ATOM 0 HG LEU A 5 6.547 -0.021 4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.012 1.399 5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.493 -0.303 5.752 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.291 0.374 7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.377 1.975 5.674 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.737 0.950 7.083 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.623 0.710 5.558 1.00 0.00 H new ATOM 67 N LEU A 6 3.732 -1.923 6.959 1.00 0.00 N ATOM 68 CA LEU A 6 2.783 -1.679 8.036 1.00 0.00 C ATOM 69 C LEU A 6 3.005 -0.295 8.634 1.00 0.00 C ATOM 70 O LEU A 6 3.148 -0.138 9.846 1.00 0.00 O ATOM 71 CB LEU A 6 2.867 -2.756 9.126 1.00 0.00 C ATOM 72 CG LEU A 6 2.562 -4.182 8.659 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.809 -4.838 8.088 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.002 -5.008 9.807 1.00 0.00 C ATOM 0 H LEU A 6 3.338 -1.812 6.025 1.00 0.00 H new ATOM 0 HA LEU A 6 1.781 -1.725 7.609 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.869 -2.738 9.556 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.173 -2.496 9.925 1.00 0.00 H new ATOM 0 HG LEU A 6 1.811 -4.132 7.870 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.571 -5.850 7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.168 -4.258 7.238 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.583 -4.876 8.854 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.790 -6.019 9.459 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.731 -5.048 10.616 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.082 -4.550 10.170 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.650 4.556 1.778 1.00 0.00 N ATOM 88 CA ARG B 8 2.348 5.157 0.485 1.00 0.00 C ATOM 89 C ARG B 8 3.293 4.706 -0.642 1.00 0.00 C ATOM 90 O ARG B 8 3.053 5.023 -1.804 1.00 0.00 O ATOM 91 CB ARG B 8 2.314 6.684 0.629 1.00 0.00 C ATOM 92 CG ARG B 8 3.232 7.459 -0.313 1.00 0.00 C ATOM 93 CD ARG B 8 2.506 7.882 -1.579 1.00 0.00 C ATOM 94 NE ARG B 8 1.841 9.174 -1.417 1.00 0.00 N ATOM 95 CZ ARG B 8 1.574 10.007 -2.421 1.00 0.00 C ATOM 96 NH1 ARG B 8 1.901 9.686 -3.668 1.00 0.00 N ATOM 97 NH2 ARG B 8 0.974 11.165 -2.177 1.00 0.00 N ATOM 0 HA ARG B 8 1.364 4.800 0.179 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.290 7.023 0.469 1.00 0.00 H new ATOM 0 HB3 ARG B 8 2.578 6.940 1.655 1.00 0.00 H new ATOM 0 HG2 ARG B 8 3.618 8.341 0.198 1.00 0.00 H new ATOM 0 HG3 ARG B 8 4.091 6.841 -0.575 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.217 7.940 -2.404 1.00 0.00 H new ATOM 0 HD3 ARG B 8 1.769 7.125 -1.846 1.00 0.00 H new ATOM 0 HE ARG B 8 1.564 9.455 -0.476 1.00 0.00 H new ATOM 0 HH11 ARG B 8 2.360 8.796 -3.862 1.00 0.00 H new ATOM 0 HH12 ARG B 8 1.693 10.330 -4.432 1.00 0.00 H new ATOM 0 HH21 ARG B 8 0.718 11.416 -1.222 1.00 0.00 H new ATOM 0 HH22 ARG B 8 0.769 11.805 -2.945 1.00 0.00 H new ATOM 111 N GLN B 9 4.347 3.957 -0.321 1.00 0.00 N ATOM 112 CA GLN B 9 5.257 3.476 -1.360 1.00 0.00 C ATOM 113 C GLN B 9 4.546 2.428 -2.185 1.00 0.00 C ATOM 114 O GLN B 9 4.279 2.629 -3.371 1.00 0.00 O ATOM 115 CB GLN B 9 6.528 2.891 -0.750 1.00 0.00 C ATOM 116 CG GLN B 9 7.369 2.093 -1.739 1.00 0.00 C ATOM 117 CD GLN B 9 8.043 2.974 -2.771 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.311 3.294 -2.538 1.00 0.00 O flip ATOM 119 NE2 GLN B 9 7.434 3.362 -3.767 1.00 0.00 N flip ATOM 0 H GLN B 9 4.589 3.675 0.629 1.00 0.00 H new ATOM 0 HA GLN B 9 5.548 4.314 -1.993 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.132 3.702 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.256 2.246 0.086 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.128 1.531 -1.195 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.735 1.365 -2.246 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.460 3.092 -3.907 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.903 3.953 -4.453 1.00 0.00 H new ATOM 128 N ILE B 10 4.189 1.332 -1.534 1.00 0.00 N ATOM 129 CA ILE B 10 3.443 0.277 -2.185 1.00 0.00 C ATOM 130 C ILE B 10 2.009 0.762 -2.325 1.00 0.00 C ATOM 131 O ILE B 10 1.054 0.120 -1.890 1.00 0.00 O ATOM 132 CB ILE B 10 3.556 -1.061 -1.401 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.817 -1.798 -1.850 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.341 -1.960 -1.613 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.145 -3.003 -1.003 1.00 0.00 C ATOM 0 H ILE B 10 4.406 1.154 -0.554 1.00 0.00 H new ATOM 0 HA ILE B 10 3.850 0.062 -3.173 1.00 0.00 H new ATOM 0 HB ILE B 10 3.605 -0.822 -0.339 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.694 -2.115 -2.886 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.660 -1.107 -1.826 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.467 -2.882 -1.045 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.443 -1.444 -1.273 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.244 -2.197 -2.673 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.052 -3.477 -1.380 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.301 -2.690 0.030 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.320 -3.714 -1.046 1.00 0.00 H new ATOM 147 N LYS B 11 1.878 1.933 -2.955 1.00 0.00 N ATOM 148 CA LYS B 11 0.587 2.547 -3.188 1.00 0.00 C ATOM 149 C LYS B 11 -0.098 1.806 -4.307 1.00 0.00 C ATOM 150 O LYS B 11 -0.658 2.384 -5.239 1.00 0.00 O ATOM 151 CB LYS B 11 0.753 4.024 -3.514 1.00 0.00 C ATOM 152 CG LYS B 11 1.518 4.286 -4.803 1.00 0.00 C ATOM 153 CD LYS B 11 0.616 4.861 -5.885 1.00 0.00 C ATOM 154 CE LYS B 11 0.972 6.305 -6.200 1.00 0.00 C ATOM 155 NZ LYS B 11 1.957 6.405 -7.312 1.00 0.00 N ATOM 0 H LYS B 11 2.666 2.473 -3.313 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.028 2.485 -2.290 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.233 4.483 -3.588 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.271 4.513 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.337 4.978 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.964 3.357 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.702 4.259 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.423 4.804 -5.562 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.068 6.852 -6.466 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.381 6.781 -5.309 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.173 7.406 -7.495 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.830 5.905 -7.048 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.557 5.974 -8.170 1.00 0.00 H new ATOM 169 N ILE B 12 -0.025 0.498 -4.176 1.00 0.00 N ATOM 170 CA ILE B 12 -0.600 -0.428 -5.103 1.00 0.00 C ATOM 171 C ILE B 12 -1.579 -1.318 -4.340 1.00 0.00 C ATOM 172 O ILE B 12 -2.603 -1.738 -4.876 1.00 0.00 O ATOM 173 CB ILE B 12 0.500 -1.291 -5.768 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.904 -0.716 -5.503 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.249 -1.414 -7.263 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.098 0.716 -5.965 1.00 0.00 C ATOM 0 H ILE B 12 0.452 0.046 -3.396 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.119 0.115 -5.893 1.00 0.00 H new ATOM 0 HB ILE B 12 0.458 -2.285 -5.322 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.108 -0.770 -4.434 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.640 -1.347 -6.000 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.032 -2.024 -7.714 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.720 -1.884 -7.432 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.255 -0.422 -7.716 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.115 1.037 -5.738 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.930 0.777 -7.040 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.389 1.364 -5.449 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.494 -4.511 -3.276 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.828 -4.189 -3.523 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.282 -4.116 -4.828 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.444 -4.360 -5.899 1.00 0.00 C HETATM 192 C4A NAL B 13 0.895 -4.688 -5.665 1.00 0.00 C HETATM 193 C5 NAL B 13 1.765 -4.952 -6.726 1.00 0.00 C HETATM 194 C6 NAL B 13 3.089 -5.250 -6.466 1.00 0.00 C HETATM 195 C7 NAL B 13 3.559 -5.302 -5.169 1.00 0.00 C HETATM 196 C8 NAL B 13 2.717 -5.050 -4.102 1.00 0.00 C HETATM 197 C8A NAL B 13 1.373 -4.745 -4.339 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.764 -3.897 -2.381 1.00 0.00 C HETATM 199 CA NAL B 13 -2.092 -2.412 -2.201 1.00 0.00 C HETATM 200 C NAL B 13 -1.952 -2.019 -0.721 1.00 0.00 C HETATM 201 N NAL B 13 -1.251 -1.585 -3.063 1.00 0.00 N HETATM 202 O NAL B 13 -2.766 -1.263 -0.202 1.00 0.00 O HETATM 0 HA NAL B 13 -3.126 -2.238 -2.500 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.692 -4.446 -2.538 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.322 -4.274 -1.459 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.099 -5.089 -3.082 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.606 -5.544 -4.984 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.770 -5.446 -7.294 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.401 -4.923 -7.753 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.824 -4.297 -6.919 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.325 -3.860 -5.015 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.853 -4.583 -2.249 1.00 0.00 H new ATOM 214 N PHE B 14 -0.927 -2.545 -0.038 1.00 0.00 N ATOM 215 CA PHE B 14 -0.716 -2.243 1.383 1.00 0.00 C ATOM 216 C PHE B 14 -0.629 -0.747 1.620 1.00 0.00 C ATOM 217 O PHE B 14 -1.373 -0.193 2.425 1.00 0.00 O ATOM 218 CB PHE B 14 0.544 -2.938 1.903 1.00 0.00 C ATOM 219 CG PHE B 14 0.261 -4.227 2.615 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.317 -5.292 1.944 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.571 -4.374 3.957 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.580 -6.480 2.597 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.309 -5.560 4.616 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.267 -6.615 3.936 1.00 0.00 C ATOM 0 H PHE B 14 -0.236 -3.177 -0.443 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.576 -2.624 1.934 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.214 -3.133 1.066 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.068 -2.264 2.581 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.565 -5.192 0.898 1.00 0.00 H new ATOM 0 HD2 PHE B 14 1.022 -3.553 4.494 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.030 -7.303 2.062 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.555 -5.662 5.663 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.472 -7.543 4.449 1.00 0.00 H new ATOM 234 N GLN B 15 0.255 -0.089 0.893 1.00 0.00 N ATOM 235 CA GLN B 15 0.400 1.351 1.002 1.00 0.00 C ATOM 236 C GLN B 15 -0.585 2.014 0.043 1.00 0.00 C ATOM 237 O GLN B 15 -0.418 3.171 -0.346 1.00 0.00 O ATOM 238 CB GLN B 15 1.844 1.758 0.702 1.00 0.00 C ATOM 239 CG GLN B 15 2.757 1.656 1.913 1.00 0.00 C ATOM 240 CD GLN B 15 2.708 0.287 2.562 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.371 -0.703 1.918 1.00 0.00 O ATOM 242 NE2 GLN B 15 3.049 0.224 3.842 1.00 0.00 N ATOM 0 H GLN B 15 0.884 -0.529 0.221 1.00 0.00 H new ATOM 0 HA GLN B 15 0.176 1.680 2.017 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.235 1.125 -0.095 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.857 2.783 0.330 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.781 1.875 1.612 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.471 2.412 2.644 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.323 1.072 4.339 1.00 0.00 H new ATOM 0 HE22 GLN B 15 3.038 -0.672 4.329 1.00 0.00 H new ATOM 251 N ASN B 16 -1.619 1.248 -0.332 1.00 0.00 N ATOM 252 CA ASN B 16 -2.648 1.711 -1.245 1.00 0.00 C ATOM 253 C ASN B 16 -4.059 1.471 -0.707 1.00 0.00 C ATOM 254 O ASN B 16 -5.009 2.000 -1.243 1.00 0.00 O ATOM 255 CB ASN B 16 -2.508 0.993 -2.577 1.00 0.00 C ATOM 256 CG ASN B 16 -2.993 1.832 -3.744 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.569 3.090 -3.791 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -3.741 1.353 -4.597 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.756 0.292 -0.005 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.510 2.786 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.463 0.727 -2.735 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.072 0.061 -2.545 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.043 0.382 -4.523 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.059 1.928 -5.378 1.00 0.00 H new ATOM 265 N ARG B 17 -4.212 0.641 0.319 1.00 0.00 N ATOM 266 CA ARG B 17 -5.547 0.333 0.847 1.00 0.00 C ATOM 267 C ARG B 17 -6.462 -0.042 -0.309 1.00 0.00 C ATOM 268 O ARG B 17 -7.672 0.177 -0.261 1.00 0.00 O ATOM 269 CB ARG B 17 -6.164 1.536 1.574 1.00 0.00 C ATOM 270 CG ARG B 17 -7.585 1.311 2.079 1.00 0.00 C ATOM 271 CD ARG B 17 -7.961 2.317 3.154 1.00 0.00 C ATOM 272 NE ARG B 17 -9.406 2.381 3.358 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.033 3.416 3.912 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.346 4.472 4.331 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.351 3.394 4.050 1.00 0.00 N ATOM 0 H ARG B 17 -3.444 0.173 0.800 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.443 -0.488 1.557 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.529 1.798 2.420 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.163 2.392 0.899 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.284 1.388 1.247 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.675 0.301 2.478 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.474 2.047 4.091 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.590 3.303 2.875 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.968 1.585 3.058 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.331 4.493 4.229 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.833 5.262 4.755 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.884 2.584 3.732 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -11.833 4.187 4.474 1.00 0.00 H new ATOM 289 N ARG B 18 -5.856 -0.520 -1.388 1.00 0.00 N ATOM 290 CA ARG B 18 -6.577 -0.826 -2.609 1.00 0.00 C ATOM 291 C ARG B 18 -6.603 0.449 -3.461 1.00 0.00 C ATOM 292 O ARG B 18 -6.656 0.392 -4.690 1.00 0.00 O ATOM 293 CB ARG B 18 -8.004 -1.319 -2.329 1.00 0.00 C ATOM 294 CG ARG B 18 -8.611 -2.114 -3.474 1.00 0.00 C ATOM 295 CD ARG B 18 -9.688 -1.322 -4.199 1.00 0.00 C ATOM 296 NE ARG B 18 -11.031 -1.672 -3.738 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.718 -0.977 -2.832 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.202 0.116 -2.282 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.931 -1.377 -2.474 1.00 0.00 N ATOM 0 H ARG B 18 -4.854 -0.705 -1.438 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.072 -1.636 -3.135 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.996 -1.939 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.641 -0.460 -2.117 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.828 -2.393 -4.179 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.038 -3.040 -3.088 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.519 -0.256 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -9.613 -1.506 -5.271 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.470 -2.502 -4.136 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.270 0.432 -2.552 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.737 0.640 -1.590 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -13.336 -2.215 -2.892 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.459 -0.847 -1.781 1.00 0.00 H new HETATM 313 N NLE B 19 -6.528 1.608 -2.777 1.00 0.00 N HETATM 314 CA NLE B 19 -6.502 2.909 -3.438 1.00 0.00 C HETATM 315 C NLE B 19 -5.564 3.898 -2.706 1.00 0.00 C HETATM 316 O NLE B 19 -4.657 4.461 -3.317 1.00 0.00 O HETATM 317 CB NLE B 19 -7.907 3.524 -3.567 1.00 0.00 C HETATM 318 CG NLE B 19 -9.059 2.576 -3.249 1.00 0.00 C HETATM 319 CD NLE B 19 -9.787 2.995 -1.983 1.00 0.00 C HETATM 320 CE NLE B 19 -8.889 2.961 -0.767 1.00 0.00 C HETATM 0 HG3 NLE B 19 -9.759 2.558 -4.084 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.676 1.562 -3.132 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.513 1.948 -0.621 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.050 3.641 -0.915 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -9.455 3.269 0.112 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.184 4.002 -2.111 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.639 2.335 -1.821 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -7.972 4.386 -2.903 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.032 3.895 -4.584 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.115 2.733 -4.442 1.00 0.00 H new HETATM 0 H NLE B 19 -5.968 1.450 -1.939 1.00 0.00 H new ATOM 332 N LYS B 20 -5.776 4.093 -1.392 1.00 0.00 N ATOM 333 CA LYS B 20 -4.930 4.997 -0.589 1.00 0.00 C ATOM 334 C LYS B 20 -3.790 4.224 0.083 1.00 0.00 C ATOM 335 O LYS B 20 -2.654 4.257 -0.385 1.00 0.00 O ATOM 336 CB LYS B 20 -5.761 5.720 0.475 1.00 0.00 C ATOM 337 CG LYS B 20 -5.084 6.951 1.069 1.00 0.00 C ATOM 338 CD LYS B 20 -3.729 6.635 1.695 1.00 0.00 C ATOM 339 CE LYS B 20 -2.580 6.857 0.715 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.240 8.302 0.581 1.00 0.00 N ATOM 0 H LYS B 20 -6.522 3.639 -0.865 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.503 5.737 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.712 6.019 0.035 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -5.988 5.021 1.280 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -4.953 7.700 0.288 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.735 7.389 1.825 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.581 7.261 2.575 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.720 5.600 2.036 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.702 6.307 1.053 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.852 6.455 -0.261 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.456 8.413 -0.093 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.070 8.823 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.956 8.679 1.508 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.270 5.087 4.364 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.903 3.850 3.858 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.476 2.859 4.720 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.404 3.067 6.083 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.770 4.308 6.610 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.718 4.545 7.988 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.066 5.789 8.479 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.473 6.796 7.628 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.536 6.586 6.263 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.190 5.336 5.740 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.933 3.584 2.376 1.00 0.00 C HETATM 365 CA NAL B 21 -3.105 2.731 1.902 1.00 0.00 C HETATM 366 C NAL B 21 -3.716 1.966 3.067 1.00 0.00 C HETATM 367 N NAL B 21 -4.101 3.528 1.182 1.00 0.00 N HETATM 368 O NAL B 21 -4.284 2.555 3.989 1.00 0.00 O HETATM 0 HA NAL B 21 -2.724 1.999 1.190 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.961 4.539 1.850 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.004 3.090 2.091 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.853 7.390 5.599 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.748 7.768 8.037 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.018 5.977 9.552 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.405 3.754 8.669 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.064 2.269 6.743 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.189 1.889 4.314 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.622 5.868 3.690 1.00 0.00 H new ATOM 380 N LYS B 22 -3.595 0.643 3.013 1.00 0.00 N ATOM 381 CA LYS B 22 -4.132 -0.217 4.048 1.00 0.00 C ATOM 382 C LYS B 22 -3.770 -1.677 3.781 1.00 0.00 C ATOM 383 O LYS B 22 -2.892 -2.240 4.434 1.00 0.00 O ATOM 384 CB LYS B 22 -5.651 -0.050 4.120 1.00 0.00 C ATOM 385 CG LYS B 22 -6.312 -0.859 5.228 1.00 0.00 C ATOM 386 CD LYS B 22 -6.766 -2.229 4.742 1.00 0.00 C ATOM 387 CE LYS B 22 -7.686 -2.125 3.534 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.585 -3.308 3.418 1.00 0.00 N ATOM 0 H LYS B 22 -3.126 0.146 2.256 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.694 0.070 5.004 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.884 1.005 4.266 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.084 -0.342 3.163 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.612 -0.981 6.054 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.170 -0.309 5.616 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -5.894 -2.830 4.484 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.283 -2.748 5.549 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.287 -1.219 3.612 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.087 -2.034 2.628 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.047 -3.303 2.486 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.027 -4.179 3.523 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.309 -3.269 4.164 1.00 0.00 H new ATOM 402 N LYS B 23 -4.454 -2.281 2.816 1.00 0.00 N ATOM 403 CA LYS B 23 -4.218 -3.670 2.450 1.00 0.00 C ATOM 404 C LYS B 23 -3.670 -3.762 1.027 1.00 0.00 C ATOM 405 O LYS B 23 -2.606 -4.334 0.794 1.00 0.00 O ATOM 406 CB LYS B 23 -5.523 -4.465 2.573 1.00 0.00 C ATOM 407 CG LYS B 23 -5.535 -5.769 1.788 1.00 0.00 C ATOM 408 CD LYS B 23 -5.965 -5.540 0.348 1.00 0.00 C ATOM 409 CE LYS B 23 -7.094 -6.475 -0.057 1.00 0.00 C ATOM 410 NZ LYS B 23 -7.880 -5.935 -1.201 1.00 0.00 N ATOM 0 H LYS B 23 -5.183 -1.824 2.269 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.478 -4.094 3.128 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -5.703 -4.686 3.625 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -6.349 -3.841 2.232 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -4.541 -6.217 1.807 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.213 -6.477 2.264 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -6.287 -4.506 0.224 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.113 -5.690 -0.315 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.681 -7.447 -0.327 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -7.756 -6.635 0.794 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -8.639 -6.602 -1.446 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -8.296 -5.019 -0.935 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -7.255 -5.806 -2.022 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.409 -3.203 0.076 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.579 6.950 -1.488 1.00 0.00 N HETATM 429 CA ABU A 1 10.334 6.296 -0.382 1.00 0.00 C HETATM 430 CB ABU A 1 9.723 4.992 0.079 1.00 0.00 C HETATM 431 CG ABU A 1 9.691 4.946 1.609 1.00 0.00 C HETATM 432 CD ABU A 1 9.146 3.635 2.147 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.925 2.803 2.608 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.713 4.893 -0.318 1.00 0.00 H new HETATM 0 HB2 ABU A 1 10.301 4.152 -0.307 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.250 4.004 1.936 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.707 5.025 1.997 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.094 5.776 1.986 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.821 4.741 2.804 1.00 0.00 C HETATM 444 O2 ACA A 7 0.789 5.406 2.713 1.00 0.00 O HETATM 445 C2 ACA A 7 2.454 4.495 4.158 1.00 0.00 C HETATM 446 C3 ACA A 7 1.583 3.633 5.052 1.00 0.00 C HETATM 447 C4 ACA A 7 2.414 2.673 5.884 1.00 0.00 C HETATM 448 C5 ACA A 7 2.520 3.117 7.336 1.00 0.00 C HETATM 449 C6 ACA A 7 3.229 2.088 8.183 1.00 0.00 C HETATM 450 N6 ACA A 7 3.027 0.701 7.758 1.00 0.00 N HETATM 0 HN61 ACA A 7 2.444 0.496 6.947 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.297 2.304 8.175 1.00 0.00 H new HETATM 0 H61 ACA A 7 2.891 2.191 9.214 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.057 4.064 7.389 1.00 0.00 H new HETATM 0 H51 ACA A 7 1.522 3.293 7.737 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.970 1.679 5.841 1.00 0.00 H new HETATM 0 H41 ACA A 7 3.413 2.594 5.456 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.994 4.271 5.711 1.00 0.00 H new HETATM 0 H31 ACA A 7 0.878 3.069 4.440 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.422 4.012 4.022 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.641 5.450 4.648 1.00 0.00 H new