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 : amide:sc= -0.543 K(o=-0.54,f=0) USER MOD Single : B 11 LYS NZ :NH3+ 149:sc= -0.206 (180deg=-0.861) USER MOD Single : B 15 GLN : amide:sc= -11.1! C(o=-11!,f=-16!) USER MOD Single : B 16 ASN : amide:sc= -7.18! C(o=-7.2!,f=-5.3!) USER MOD Single : B 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.00173) USER MOD Single : B 22 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0641) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.799 3.468 2.731 1.00 0.00 N ATOM 2 CA PRO A 2 7.196 2.494 3.630 1.00 0.00 C ATOM 3 C PRO A 2 6.335 1.446 2.903 1.00 0.00 C ATOM 4 O PRO A 2 5.170 1.246 3.252 1.00 0.00 O ATOM 5 CB PRO A 2 6.306 3.407 4.464 1.00 0.00 C ATOM 6 CG PRO A 2 5.874 4.493 3.512 1.00 0.00 C ATOM 7 CD PRO A 2 6.778 4.419 2.298 1.00 0.00 C ATOM 0 HA PRO A 2 7.931 1.903 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.448 2.866 4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.848 3.819 5.315 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.832 4.358 3.223 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.949 5.471 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.245 4.069 1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.206 5.390 2.049 1.00 0.00 H new ATOM 15 N PRO A 3 6.887 0.775 1.876 1.00 0.00 N ATOM 16 CA PRO A 3 6.163 -0.240 1.095 1.00 0.00 C ATOM 17 C PRO A 3 5.750 -1.461 1.915 1.00 0.00 C ATOM 18 O PRO A 3 6.595 -2.144 2.487 1.00 0.00 O ATOM 19 CB PRO A 3 7.170 -0.650 0.014 1.00 0.00 C ATOM 20 CG PRO A 3 8.499 -0.264 0.559 1.00 0.00 C ATOM 21 CD PRO A 3 8.257 0.963 1.387 1.00 0.00 C ATOM 0 HA PRO A 3 5.226 0.162 0.708 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.121 -1.721 -0.185 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.967 -0.141 -0.928 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.923 -1.067 1.163 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.208 -0.061 -0.244 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.970 1.041 2.208 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.351 1.873 0.795 1.00 0.00 H new ATOM 29 N ILE A 4 4.443 -1.728 1.935 1.00 0.00 N ATOM 30 CA ILE A 4 3.857 -2.869 2.652 1.00 0.00 C ATOM 31 C ILE A 4 4.323 -2.968 4.107 1.00 0.00 C ATOM 32 O ILE A 4 3.497 -2.924 5.019 1.00 0.00 O ATOM 33 CB ILE A 4 4.093 -4.220 1.914 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.430 -5.375 2.681 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.574 -4.505 1.683 1.00 0.00 C ATOM 36 CD1 ILE A 4 4.240 -5.904 3.851 1.00 0.00 C ATOM 0 H ILE A 4 3.752 -1.155 1.450 1.00 0.00 H new ATOM 0 HA ILE A 4 2.785 -2.674 2.666 1.00 0.00 H new ATOM 0 HB ILE A 4 3.629 -4.135 0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.460 -5.040 3.049 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.242 -6.194 1.987 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.685 -5.458 1.165 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.007 -3.710 1.076 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.090 -4.551 2.642 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.696 -6.716 4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.200 -6.274 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.407 -5.102 4.570 1.00 0.00 H new ATOM 48 N LEU A 5 5.632 -3.110 4.318 1.00 0.00 N ATOM 49 CA LEU A 5 6.218 -3.226 5.657 1.00 0.00 C ATOM 50 C LEU A 5 5.203 -2.972 6.770 1.00 0.00 C ATOM 51 O LEU A 5 4.641 -3.914 7.330 1.00 0.00 O ATOM 52 CB LEU A 5 7.404 -2.269 5.786 1.00 0.00 C ATOM 53 CG LEU A 5 7.229 -0.897 5.122 1.00 0.00 C ATOM 54 CD1 LEU A 5 7.213 0.217 6.164 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.339 -0.660 4.116 1.00 0.00 C ATOM 0 H LEU A 5 6.319 -3.148 3.565 1.00 0.00 H new ATOM 0 HA LEU A 5 6.559 -4.255 5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.609 -2.116 6.845 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.283 -2.750 5.357 1.00 0.00 H new ATOM 0 HG LEU A 5 6.271 -0.888 4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.088 1.179 5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.386 0.056 6.856 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.153 0.213 6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.206 0.316 3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.303 -0.691 4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.307 -1.435 3.350 1.00 0.00 H new ATOM 67 N LEU A 6 4.958 -1.702 7.076 1.00 0.00 N ATOM 68 CA LEU A 6 4.001 -1.325 8.107 1.00 0.00 C ATOM 69 C LEU A 6 4.089 0.168 8.409 1.00 0.00 C ATOM 70 O LEU A 6 4.448 0.575 9.514 1.00 0.00 O ATOM 71 CB LEU A 6 4.220 -2.139 9.393 1.00 0.00 C ATOM 72 CG LEU A 6 2.966 -2.819 9.954 1.00 0.00 C ATOM 73 CD1 LEU A 6 2.961 -4.301 9.613 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.878 -2.617 11.460 1.00 0.00 C ATOM 0 H LEU A 6 5.414 -0.912 6.620 1.00 0.00 H new ATOM 0 HA LEU A 6 3.004 -1.546 7.727 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.972 -2.903 9.197 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.629 -1.478 10.157 1.00 0.00 H new ATOM 0 HG LEU A 6 2.092 -2.359 9.493 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.063 -4.765 10.020 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.975 -4.425 8.530 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.842 -4.776 10.044 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.982 -3.106 11.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.758 -3.049 11.937 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.831 -1.551 11.682 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.682 4.676 1.667 1.00 0.00 N ATOM 88 CA ARG B 8 2.256 5.171 0.370 1.00 0.00 C ATOM 89 C ARG B 8 3.227 4.776 -0.751 1.00 0.00 C ATOM 90 O ARG B 8 3.036 5.161 -1.904 1.00 0.00 O ATOM 91 CB ARG B 8 2.041 6.685 0.432 1.00 0.00 C ATOM 92 CG ARG B 8 3.139 7.523 -0.214 1.00 0.00 C ATOM 93 CD ARG B 8 2.796 7.889 -1.649 1.00 0.00 C ATOM 94 NE ARG B 8 2.599 9.330 -1.810 1.00 0.00 N ATOM 95 CZ ARG B 8 1.424 9.942 -1.670 1.00 0.00 C ATOM 96 NH1 ARG B 8 0.331 9.248 -1.379 1.00 0.00 N ATOM 97 NH2 ARG B 8 1.344 11.257 -1.823 1.00 0.00 N ATOM 0 HA ARG B 8 1.305 4.698 0.124 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.093 6.922 -0.052 1.00 0.00 H new ATOM 0 HB3 ARG B 8 1.948 6.980 1.477 1.00 0.00 H new ATOM 0 HG2 ARG B 8 3.292 8.433 0.367 1.00 0.00 H new ATOM 0 HG3 ARG B 8 4.078 6.970 -0.194 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.596 7.555 -2.310 1.00 0.00 H new ATOM 0 HD3 ARG B 8 1.891 7.362 -1.952 1.00 0.00 H new ATOM 0 HE ARG B 8 3.411 9.901 -2.044 1.00 0.00 H new ATOM 0 HH11 ARG B 8 0.386 8.236 -1.260 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -0.564 9.726 -1.274 1.00 0.00 H new ATOM 0 HH21 ARG B 8 2.180 11.796 -2.047 1.00 0.00 H new ATOM 0 HH22 ARG B 8 0.446 11.729 -1.717 1.00 0.00 H new ATOM 111 N GLN B 9 4.242 3.978 -0.424 1.00 0.00 N ATOM 112 CA GLN B 9 5.189 3.511 -1.431 1.00 0.00 C ATOM 113 C GLN B 9 4.510 2.439 -2.249 1.00 0.00 C ATOM 114 O GLN B 9 4.253 2.616 -3.439 1.00 0.00 O ATOM 115 CB GLN B 9 6.455 2.967 -0.774 1.00 0.00 C ATOM 116 CG GLN B 9 7.330 2.142 -1.710 1.00 0.00 C ATOM 117 CD GLN B 9 8.131 3.001 -2.668 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.355 3.092 -2.564 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.444 3.636 -3.610 1.00 0.00 N ATOM 0 H GLN B 9 4.428 3.645 0.522 1.00 0.00 H new ATOM 0 HA GLN B 9 5.488 4.339 -2.073 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.040 3.802 -0.387 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.174 2.352 0.081 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.012 1.531 -1.119 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.701 1.458 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.431 3.532 -3.660 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.930 4.228 -4.284 1.00 0.00 H new ATOM 128 N ILE B 10 4.157 1.350 -1.584 1.00 0.00 N ATOM 129 CA ILE B 10 3.431 0.282 -2.232 1.00 0.00 C ATOM 130 C ILE B 10 1.988 0.753 -2.370 1.00 0.00 C ATOM 131 O ILE B 10 1.042 0.085 -1.954 1.00 0.00 O ATOM 132 CB ILE B 10 3.556 -1.060 -1.443 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.814 -1.801 -1.893 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.345 -1.964 -1.646 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.122 -3.026 -1.060 1.00 0.00 C ATOM 0 H ILE B 10 4.363 1.188 -0.598 1.00 0.00 H new ATOM 0 HA ILE B 10 3.846 0.067 -3.216 1.00 0.00 H new ATOM 0 HB ILE B 10 3.614 -0.812 -0.383 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.697 -2.099 -2.935 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.663 -1.119 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.479 -2.884 -1.078 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.447 -1.452 -1.301 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.243 -2.203 -2.705 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.028 -3.503 -1.435 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.271 -2.732 -0.021 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.290 -3.727 -1.123 1.00 0.00 H new ATOM 147 N LYS B 11 1.834 1.945 -2.969 1.00 0.00 N ATOM 148 CA LYS B 11 0.525 2.541 -3.187 1.00 0.00 C ATOM 149 C LYS B 11 -0.165 1.782 -4.293 1.00 0.00 C ATOM 150 O LYS B 11 -0.743 2.351 -5.220 1.00 0.00 O ATOM 151 CB LYS B 11 0.646 4.025 -3.530 1.00 0.00 C ATOM 152 CG LYS B 11 1.380 4.294 -4.833 1.00 0.00 C ATOM 153 CD LYS B 11 0.518 5.080 -5.808 1.00 0.00 C ATOM 154 CE LYS B 11 0.907 6.549 -5.833 1.00 0.00 C ATOM 155 NZ LYS B 11 2.321 6.743 -6.261 1.00 0.00 N ATOM 0 H LYS B 11 2.611 2.511 -3.310 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.065 2.475 -2.273 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.353 4.457 -3.590 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.166 4.535 -2.719 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.296 4.848 -4.628 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.675 3.348 -5.287 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.620 4.658 -6.808 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.531 4.985 -5.527 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.245 7.088 -6.511 1.00 0.00 H new ATOM 0 HE3 LYS B 11 0.766 6.979 -4.841 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.411 7.651 -6.760 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.940 6.744 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.600 5.969 -6.898 1.00 0.00 H new ATOM 169 N ILE B 12 -0.075 0.476 -4.163 1.00 0.00 N ATOM 170 CA ILE B 12 -0.650 -0.454 -5.086 1.00 0.00 C ATOM 171 C ILE B 12 -1.613 -1.365 -4.324 1.00 0.00 C ATOM 172 O ILE B 12 -2.622 -1.811 -4.869 1.00 0.00 O ATOM 173 CB ILE B 12 0.452 -1.299 -5.770 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.849 -0.690 -5.549 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.164 -1.449 -7.256 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.994 0.745 -6.017 1.00 0.00 C ATOM 0 H ILE B 12 0.415 0.029 -3.388 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.186 0.091 -5.863 1.00 0.00 H new ATOM 0 HB ILE B 12 0.445 -2.287 -5.311 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.088 -0.738 -4.486 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.585 -1.304 -6.069 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.949 -2.046 -7.720 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.797 -1.945 -7.392 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.133 -0.464 -7.722 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.009 1.091 -5.822 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.791 0.801 -7.086 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.286 1.376 -5.480 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.540 -4.522 -3.245 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.790 -4.228 -3.493 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.243 -4.167 -4.798 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.399 -4.395 -5.869 1.00 0.00 C HETATM 192 C4A NAL B 13 0.945 -4.693 -5.633 1.00 0.00 C HETATM 193 C5 NAL B 13 1.822 -4.939 -6.694 1.00 0.00 C HETATM 194 C6 NAL B 13 3.152 -5.208 -6.433 1.00 0.00 C HETATM 195 C7 NAL B 13 3.621 -5.250 -5.135 1.00 0.00 C HETATM 196 C8 NAL B 13 2.774 -5.015 -4.069 1.00 0.00 C HETATM 197 C8A NAL B 13 1.424 -4.738 -4.307 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.733 -3.952 -2.353 1.00 0.00 C HETATM 199 CA NAL B 13 -2.121 -2.479 -2.196 1.00 0.00 C HETATM 200 C NAL B 13 -2.026 -2.084 -0.715 1.00 0.00 C HETATM 201 N NAL B 13 -1.290 -1.627 -3.047 1.00 0.00 N HETATM 202 O NAL B 13 -2.928 -1.446 -0.181 1.00 0.00 O HETATM 0 HA NAL B 13 -3.151 -2.336 -2.523 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.639 -4.541 -2.496 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.273 -4.295 -1.426 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.156 -5.045 -3.048 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.672 -5.471 -4.949 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.838 -5.389 -7.260 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.458 -4.919 -7.721 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.779 -4.343 -6.889 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.291 -3.934 -4.987 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.900 -4.585 -2.218 1.00 0.00 H new ATOM 214 N PHE B 14 -0.938 -2.487 -0.051 1.00 0.00 N ATOM 215 CA PHE B 14 -0.747 -2.187 1.372 1.00 0.00 C ATOM 216 C PHE B 14 -0.634 -0.694 1.606 1.00 0.00 C ATOM 217 O PHE B 14 -1.383 -0.123 2.394 1.00 0.00 O ATOM 218 CB PHE B 14 0.484 -2.913 1.906 1.00 0.00 C ATOM 219 CG PHE B 14 0.293 -4.400 2.007 1.00 0.00 C ATOM 220 CD1 PHE B 14 0.326 -5.192 0.872 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.075 -5.001 3.235 1.00 0.00 C ATOM 222 CE1 PHE B 14 0.148 -6.560 0.959 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.103 -6.368 3.330 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.067 -7.149 2.191 1.00 0.00 C ATOM 0 H PHE B 14 -0.178 -3.020 -0.474 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.623 -2.542 1.915 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.332 -2.705 1.254 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.734 -2.517 2.890 1.00 0.00 H new ATOM 0 HD1 PHE B 14 0.493 -4.736 -0.093 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.044 -4.395 4.128 1.00 0.00 H new ATOM 0 HE1 PHE B 14 0.177 -7.167 0.066 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.270 -6.826 4.294 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.207 -8.218 2.263 1.00 0.00 H new ATOM 234 N GLN B 15 0.274 -0.056 0.890 1.00 0.00 N ATOM 235 CA GLN B 15 0.438 1.382 0.993 1.00 0.00 C ATOM 236 C GLN B 15 -0.576 2.056 0.070 1.00 0.00 C ATOM 237 O GLN B 15 -0.432 3.224 -0.290 1.00 0.00 O ATOM 238 CB GLN B 15 1.869 1.779 0.620 1.00 0.00 C ATOM 239 CG GLN B 15 2.925 1.450 1.675 1.00 0.00 C ATOM 240 CD GLN B 15 2.365 0.844 2.951 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.295 1.505 3.984 1.00 0.00 O ATOM 242 NE2 GLN B 15 1.973 -0.424 2.888 1.00 0.00 N ATOM 0 H GLN B 15 0.908 -0.510 0.232 1.00 0.00 H new ATOM 0 HA GLN B 15 0.262 1.706 2.019 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.138 1.279 -0.310 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.894 2.851 0.425 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.649 0.758 1.245 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.467 2.362 1.927 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.048 -0.938 2.010 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.597 -0.883 3.717 1.00 0.00 H new ATOM 251 N ASN B 16 -1.604 1.285 -0.316 1.00 0.00 N ATOM 252 CA ASN B 16 -2.651 1.762 -1.202 1.00 0.00 C ATOM 253 C ASN B 16 -4.050 1.514 -0.642 1.00 0.00 C ATOM 254 O ASN B 16 -5.002 2.117 -1.088 1.00 0.00 O ATOM 255 CB ASN B 16 -2.539 1.055 -2.541 1.00 0.00 C ATOM 256 CG ASN B 16 -3.037 1.908 -3.693 1.00 0.00 C ATOM 257 OD1 ASN B 16 -3.813 1.449 -4.530 1.00 0.00 O ATOM 258 ND2 ASN B 16 -2.592 3.160 -3.741 1.00 0.00 N ATOM 0 H ASN B 16 -1.723 0.317 -0.018 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.515 2.838 -1.309 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.499 0.783 -2.718 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.110 0.127 -2.507 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -2.894 3.780 -4.493 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -1.949 3.500 -3.026 1.00 0.00 H new ATOM 265 N ARG B 17 -4.193 0.596 0.300 1.00 0.00 N ATOM 266 CA ARG B 17 -5.521 0.279 0.836 1.00 0.00 C ATOM 267 C ARG B 17 -6.432 -0.133 -0.313 1.00 0.00 C ATOM 268 O ARG B 17 -7.654 -0.048 -0.219 1.00 0.00 O ATOM 269 CB ARG B 17 -6.154 1.500 1.525 1.00 0.00 C ATOM 270 CG ARG B 17 -7.613 1.319 1.934 1.00 0.00 C ATOM 271 CD ARG B 17 -8.004 2.279 3.046 1.00 0.00 C ATOM 272 NE ARG B 17 -9.157 1.799 3.805 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.769 2.507 4.752 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.358 3.735 5.043 1.00 0.00 N ATOM 275 NH2 ARG B 17 -10.799 1.986 5.406 1.00 0.00 N ATOM 0 H ARG B 17 -3.426 0.062 0.708 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.408 -0.523 1.565 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.570 1.742 2.413 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.083 2.356 0.854 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.257 1.481 1.069 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.775 0.293 2.264 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.158 2.417 3.720 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.233 3.255 2.618 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.514 0.866 3.597 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.569 4.141 4.540 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.831 4.272 5.770 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.121 1.044 5.183 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -11.269 2.527 6.132 1.00 0.00 H new ATOM 289 N ARG B 18 -5.809 -0.492 -1.429 1.00 0.00 N ATOM 290 CA ARG B 18 -6.514 -0.816 -2.653 1.00 0.00 C ATOM 291 C ARG B 18 -6.549 0.455 -3.508 1.00 0.00 C ATOM 292 O ARG B 18 -6.684 0.399 -4.730 1.00 0.00 O ATOM 293 CB ARG B 18 -7.940 -1.326 -2.397 1.00 0.00 C ATOM 294 CG ARG B 18 -8.558 -2.031 -3.594 1.00 0.00 C ATOM 295 CD ARG B 18 -9.239 -1.046 -4.531 1.00 0.00 C ATOM 296 NE ARG B 18 -10.544 -1.531 -4.981 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.121 -1.163 -6.123 1.00 0.00 C ATOM 298 NH1 ARG B 18 -10.524 -0.294 -6.931 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.304 -1.661 -6.457 1.00 0.00 N ATOM 0 H ARG B 18 -4.795 -0.565 -1.506 1.00 0.00 H new ATOM 0 HA ARG B 18 -5.992 -1.626 -3.162 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.925 -2.012 -1.550 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.573 -0.485 -2.115 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.785 -2.575 -4.136 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.284 -2.768 -3.249 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.363 -0.089 -4.024 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.600 -0.868 -5.396 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.042 -2.191 -4.384 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.616 0.097 -6.678 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.973 -0.018 -7.804 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.771 -2.325 -5.839 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -12.747 -1.380 -7.332 1.00 0.00 H new HETATM 313 N NLE B 19 -6.393 1.611 -2.832 1.00 0.00 N HETATM 314 CA NLE B 19 -6.371 2.910 -3.494 1.00 0.00 C HETATM 315 C NLE B 19 -5.518 3.946 -2.717 1.00 0.00 C HETATM 316 O NLE B 19 -4.671 4.614 -3.310 1.00 0.00 O HETATM 317 CB NLE B 19 -7.795 3.436 -3.732 1.00 0.00 C HETATM 318 CG NLE B 19 -8.851 2.852 -2.798 1.00 0.00 C HETATM 319 CD NLE B 19 -9.520 3.930 -1.964 1.00 0.00 C HETATM 320 CE NLE B 19 -8.525 4.737 -1.162 1.00 0.00 C HETATM 0 HG3 NLE B 19 -9.604 2.325 -3.384 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.388 2.117 -2.139 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -7.982 4.077 -0.486 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -7.821 5.223 -1.838 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -9.053 5.494 -0.583 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.081 4.597 -2.619 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.239 3.468 -1.287 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -7.791 4.520 -3.622 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.080 3.221 -4.762 1.00 0.00 H new HETATM 0 HA NLE B 19 -5.896 2.765 -4.464 1.00 0.00 H new HETATM 0 H NLE B 19 -5.882 1.474 -1.960 1.00 0.00 H new ATOM 332 N LYS B 20 -5.718 4.057 -1.390 1.00 0.00 N ATOM 333 CA LYS B 20 -4.930 4.990 -0.556 1.00 0.00 C ATOM 334 C LYS B 20 -3.795 4.241 0.148 1.00 0.00 C ATOM 335 O LYS B 20 -2.645 4.304 -0.282 1.00 0.00 O ATOM 336 CB LYS B 20 -5.813 5.687 0.486 1.00 0.00 C ATOM 337 CG LYS B 20 -5.181 6.927 1.114 1.00 0.00 C ATOM 338 CD LYS B 20 -3.849 6.631 1.797 1.00 0.00 C ATOM 339 CE LYS B 20 -2.665 6.897 0.874 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.357 8.351 0.780 1.00 0.00 N ATOM 0 H LYS B 20 -6.413 3.517 -0.874 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.510 5.751 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.754 5.971 0.016 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.053 4.976 1.276 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.029 7.682 0.342 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.871 7.351 1.843 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.756 7.245 2.693 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.830 5.590 2.121 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.789 6.362 1.242 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.883 6.506 -0.120 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.664 8.511 0.021 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.229 8.878 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.963 8.681 1.684 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.393 5.026 4.497 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.974 3.821 3.957 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.504 2.824 4.790 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.440 2.997 6.159 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.858 4.207 6.720 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.817 4.409 8.103 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.218 5.623 8.628 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.670 6.634 7.803 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.725 6.458 6.435 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.324 5.239 5.878 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.994 3.600 2.470 1.00 0.00 C HETATM 365 CA NAL B 21 -3.143 2.737 1.968 1.00 0.00 C HETATM 366 C NAL B 21 -3.776 1.956 3.113 1.00 0.00 C HETATM 367 N NAL B 21 -4.129 3.524 1.225 1.00 0.00 N HETATM 368 O NAL B 21 -4.363 2.531 4.032 1.00 0.00 O HETATM 0 HA NAL B 21 -2.734 2.012 1.265 1.00 0.00 H new HETATM 0 H92 NAL B 21 -2.042 4.569 1.973 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.053 3.136 2.173 1.00 0.00 H new HETATM 0 H8 NAL B 21 -3.079 7.264 5.792 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.987 7.582 8.237 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.177 5.784 9.705 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.471 3.614 8.763 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.066 2.196 6.797 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.176 1.879 4.357 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.777 5.810 3.844 1.00 0.00 H new ATOM 380 N LYS B 22 -3.652 0.634 3.035 1.00 0.00 N ATOM 381 CA LYS B 22 -4.205 -0.253 4.040 1.00 0.00 C ATOM 382 C LYS B 22 -3.782 -1.702 3.773 1.00 0.00 C ATOM 383 O LYS B 22 -2.739 -2.149 4.253 1.00 0.00 O ATOM 384 CB LYS B 22 -5.735 -0.130 4.068 1.00 0.00 C ATOM 385 CG LYS B 22 -6.424 -1.136 4.980 1.00 0.00 C ATOM 386 CD LYS B 22 -7.902 -1.271 4.640 1.00 0.00 C ATOM 387 CE LYS B 22 -8.116 -1.992 3.314 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.493 -1.785 2.784 1.00 0.00 N ATOM 0 H LYS B 22 -3.167 0.155 2.276 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.815 0.038 5.015 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -6.002 0.877 4.389 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.117 -0.253 3.055 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.937 -2.107 4.887 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.315 -0.823 6.018 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.409 -1.816 5.436 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.356 -0.281 4.592 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.389 -1.634 2.585 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.935 -3.059 3.448 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.825 -2.659 2.329 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -10.132 -1.537 3.566 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.484 -1.014 2.087 1.00 0.00 H new ATOM 402 N LYS B 23 -4.591 -2.433 3.008 1.00 0.00 N ATOM 403 CA LYS B 23 -4.294 -3.823 2.686 1.00 0.00 C ATOM 404 C LYS B 23 -3.669 -3.944 1.299 1.00 0.00 C ATOM 405 O LYS B 23 -4.227 -3.469 0.312 1.00 0.00 O ATOM 406 CB LYS B 23 -5.570 -4.662 2.758 1.00 0.00 C ATOM 407 CG LYS B 23 -5.414 -5.935 3.574 1.00 0.00 C ATOM 408 CD LYS B 23 -4.921 -5.633 4.980 1.00 0.00 C ATOM 409 CE LYS B 23 -5.203 -6.787 5.930 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.303 -6.763 7.114 1.00 0.00 N ATOM 0 H LYS B 23 -5.458 -2.083 2.600 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.576 -4.195 3.417 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.368 -4.058 3.190 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.881 -4.924 1.747 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.370 -6.456 3.626 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.713 -6.605 3.076 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.850 -5.434 4.956 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.405 -4.729 5.350 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.240 -6.739 6.261 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.081 -7.732 5.400 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -4.527 -7.565 7.737 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -3.314 -6.834 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -4.438 -5.873 7.634 1.00 0.00 H new HETATM 424 N NH2 B 24 -2.507 -4.585 1.230 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.518 7.110 -0.975 1.00 0.00 N HETATM 429 CA ABU A 1 10.270 6.268 -0.002 1.00 0.00 C HETATM 430 CB ABU A 1 9.531 5.015 0.409 1.00 0.00 C HETATM 431 CG ABU A 1 9.625 4.835 1.927 1.00 0.00 C HETATM 432 CD ABU A 1 9.104 3.487 2.392 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.891 2.654 2.835 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.486 5.081 0.105 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.956 4.148 -0.097 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.091 3.931 2.220 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.672 4.749 2.219 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.179 5.697 2.424 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.791 4.365 2.598 1.00 0.00 C HETATM 444 O2 ACA A 7 0.578 4.477 2.426 1.00 0.00 O HETATM 445 C2 ACA A 7 2.372 4.367 3.993 1.00 0.00 C HETATM 446 C3 ACA A 7 1.379 3.879 5.038 1.00 0.00 C HETATM 447 C4 ACA A 7 2.013 3.750 6.422 1.00 0.00 C HETATM 448 C5 ACA A 7 3.439 3.218 6.357 1.00 0.00 C HETATM 449 C6 ACA A 7 3.802 2.433 7.585 1.00 0.00 C HETATM 450 N6 ACA A 7 3.758 0.981 7.414 1.00 0.00 N HETATM 0 HN61 ACA A 7 3.496 0.581 6.513 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.806 2.718 7.899 1.00 0.00 H new HETATM 0 H61 ACA A 7 3.124 2.711 8.392 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.550 2.586 5.476 1.00 0.00 H new HETATM 0 H51 ACA A 7 4.132 4.051 6.241 1.00 0.00 H new HETATM 0 H42 ACA A 7 2.013 4.724 6.912 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.407 3.084 7.036 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.538 4.571 5.089 1.00 0.00 H new HETATM 0 H31 ACA A 7 0.978 2.912 4.732 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.259 3.733 4.015 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.695 5.376 4.247 1.00 0.00 H new