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 ACAHN61 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN : amide:sc= -0.0661 X(o=-0.066,f=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -6.64! C(o=-6.6!,f=-13!) USER MOD Single : B 16 ASN : amide:sc= -7.27! C(o=-7.3!,f=-10!) USER MOD Single : B 20 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.417) USER MOD Single : B 22 LYS NZ :NH3+ 172:sc= -0.761 (180deg=-0.965) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.803 3.196 3.052 1.00 0.00 N ATOM 2 CA PRO A 2 7.269 2.060 3.789 1.00 0.00 C ATOM 3 C PRO A 2 6.362 1.152 2.941 1.00 0.00 C ATOM 4 O PRO A 2 5.224 0.875 3.323 1.00 0.00 O ATOM 5 CB PRO A 2 6.436 2.782 4.837 1.00 0.00 C ATOM 6 CG PRO A 2 5.909 4.000 4.126 1.00 0.00 C ATOM 7 CD PRO A 2 6.759 4.206 2.889 1.00 0.00 C ATOM 0 HA PRO A 2 8.045 1.390 4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.624 2.153 5.201 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.039 3.057 5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.862 3.863 3.854 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.958 4.874 4.775 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.187 4.055 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.172 5.214 2.844 1.00 0.00 H new ATOM 15 N PRO A 3 6.848 0.677 1.784 1.00 0.00 N ATOM 16 CA PRO A 3 6.074 -0.200 0.891 1.00 0.00 C ATOM 17 C PRO A 3 5.702 -1.521 1.552 1.00 0.00 C ATOM 18 O PRO A 3 6.574 -2.230 2.049 1.00 0.00 O ATOM 19 CB PRO A 3 7.027 -0.448 -0.285 1.00 0.00 C ATOM 20 CG PRO A 3 8.384 -0.128 0.235 1.00 0.00 C ATOM 21 CD PRO A 3 8.187 0.952 1.254 1.00 0.00 C ATOM 0 HA PRO A 3 5.126 0.255 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.970 -1.482 -0.626 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.773 0.183 -1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.849 -1.007 0.682 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.041 0.207 -0.568 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.945 0.910 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.246 1.944 0.805 1.00 0.00 H new ATOM 29 N ILE A 4 4.397 -1.844 1.561 1.00 0.00 N ATOM 30 CA ILE A 4 3.907 -3.086 2.177 1.00 0.00 C ATOM 31 C ILE A 4 4.695 -3.372 3.452 1.00 0.00 C ATOM 32 O ILE A 4 4.974 -4.518 3.804 1.00 0.00 O ATOM 33 CB ILE A 4 3.991 -4.290 1.195 1.00 0.00 C ATOM 34 CG1 ILE A 4 2.934 -5.356 1.516 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.383 -4.915 1.181 1.00 0.00 C ATOM 36 CD1 ILE A 4 2.840 -5.728 2.981 1.00 0.00 C ATOM 0 H ILE A 4 3.666 -1.263 1.150 1.00 0.00 H new ATOM 0 HA ILE A 4 2.855 -2.950 2.427 1.00 0.00 H new ATOM 0 HB ILE A 4 3.788 -3.895 0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.961 -4.996 1.183 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.156 -6.254 0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.399 -5.752 0.483 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.114 -4.169 0.870 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.632 -5.272 2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.069 -6.486 3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.799 -6.122 3.319 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.585 -4.844 3.565 1.00 0.00 H new ATOM 48 N LEU A 5 5.062 -2.295 4.127 1.00 0.00 N ATOM 49 CA LEU A 5 5.825 -2.371 5.350 1.00 0.00 C ATOM 50 C LEU A 5 4.909 -2.178 6.533 1.00 0.00 C ATOM 51 O LEU A 5 4.650 -3.109 7.295 1.00 0.00 O ATOM 52 CB LEU A 5 6.917 -1.300 5.333 1.00 0.00 C ATOM 53 CG LEU A 5 8.084 -1.572 4.382 1.00 0.00 C ATOM 54 CD1 LEU A 5 9.369 -0.971 4.929 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.248 -3.067 4.158 1.00 0.00 C ATOM 0 H LEU A 5 4.836 -1.344 3.837 1.00 0.00 H new ATOM 0 HA LEU A 5 6.295 -3.351 5.433 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.464 -0.346 5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.311 -1.190 6.343 1.00 0.00 H new ATOM 0 HG LEU A 5 7.866 -1.101 3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.188 -1.174 4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.248 0.106 5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.593 -1.414 5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.082 -3.244 3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.445 -3.558 5.111 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.334 -3.472 3.723 1.00 0.00 H new ATOM 67 N LEU A 6 4.394 -0.967 6.663 1.00 0.00 N ATOM 68 CA LEU A 6 3.471 -0.657 7.735 1.00 0.00 C ATOM 69 C LEU A 6 3.197 0.844 7.830 1.00 0.00 C ATOM 70 O LEU A 6 2.161 1.257 8.350 1.00 0.00 O ATOM 71 CB LEU A 6 3.995 -1.178 9.079 1.00 0.00 C ATOM 72 CG LEU A 6 3.128 -2.250 9.740 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.987 -3.203 10.556 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.062 -1.608 10.616 1.00 0.00 C ATOM 0 H LEU A 6 4.600 -0.186 6.040 1.00 0.00 H new ATOM 0 HA LEU A 6 2.532 -1.160 7.502 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.996 -1.583 8.929 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.091 -0.336 9.765 1.00 0.00 H new ATOM 0 HG LEU A 6 2.631 -2.822 8.956 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.353 -3.959 11.019 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.713 -3.688 9.903 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.512 -2.646 11.332 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.454 -2.386 11.078 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.540 -1.011 11.393 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.427 -0.967 10.005 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.530 4.723 1.830 1.00 0.00 N ATOM 88 CA ARG B 8 2.051 5.181 0.531 1.00 0.00 C ATOM 89 C ARG B 8 2.914 4.650 -0.616 1.00 0.00 C ATOM 90 O ARG B 8 2.442 4.536 -1.744 1.00 0.00 O ATOM 91 CB ARG B 8 1.996 6.706 0.495 1.00 0.00 C ATOM 92 CG ARG B 8 1.568 7.272 -0.851 1.00 0.00 C ATOM 93 CD ARG B 8 2.754 7.799 -1.641 1.00 0.00 C ATOM 94 NE ARG B 8 2.976 9.227 -1.410 1.00 0.00 N ATOM 95 CZ ARG B 8 3.899 9.717 -0.581 1.00 0.00 C ATOM 96 NH1 ARG B 8 4.694 8.905 0.105 1.00 0.00 N ATOM 97 NH2 ARG B 8 4.026 11.029 -0.439 1.00 0.00 N ATOM 0 HA ARG B 8 1.045 4.784 0.393 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.304 7.054 1.262 1.00 0.00 H new ATOM 0 HB3 ARG B 8 2.979 7.102 0.750 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.062 6.497 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.848 8.075 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.650 7.243 -1.364 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.587 7.625 -2.704 1.00 0.00 H new ATOM 0 HE ARG B 8 2.388 9.890 -1.915 1.00 0.00 H new ATOM 0 HH11 ARG B 8 4.603 7.894 0.001 1.00 0.00 H new ATOM 0 HH12 ARG B 8 5.396 9.292 0.736 1.00 0.00 H new ATOM 0 HH21 ARG B 8 3.419 11.660 -0.963 1.00 0.00 H new ATOM 0 HH22 ARG B 8 4.731 11.408 0.194 1.00 0.00 H new ATOM 111 N GLN B 9 4.171 4.313 -0.334 1.00 0.00 N ATOM 112 CA GLN B 9 5.064 3.780 -1.366 1.00 0.00 C ATOM 113 C GLN B 9 4.348 2.707 -2.168 1.00 0.00 C ATOM 114 O GLN B 9 4.003 2.919 -3.330 1.00 0.00 O ATOM 115 CB GLN B 9 6.322 3.203 -0.728 1.00 0.00 C ATOM 116 CG GLN B 9 7.216 2.458 -1.709 1.00 0.00 C ATOM 117 CD GLN B 9 7.958 3.390 -2.646 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.130 3.701 -2.431 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.279 3.839 -3.694 1.00 0.00 N ATOM 0 H GLN B 9 4.593 4.398 0.591 1.00 0.00 H new ATOM 0 HA GLN B 9 5.351 4.591 -2.035 1.00 0.00 H new ATOM 0 HB2 GLN B 9 6.892 4.013 -0.272 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.034 2.525 0.075 1.00 0.00 H new ATOM 0 HG2 GLN B 9 7.937 1.858 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.610 1.767 -2.295 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.309 3.555 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.727 4.468 -4.361 1.00 0.00 H new ATOM 128 N ILE B 10 4.084 1.575 -1.530 1.00 0.00 N ATOM 129 CA ILE B 10 3.356 0.502 -2.179 1.00 0.00 C ATOM 130 C ILE B 10 1.892 0.916 -2.256 1.00 0.00 C ATOM 131 O ILE B 10 0.995 0.248 -1.743 1.00 0.00 O ATOM 132 CB ILE B 10 3.571 -0.864 -1.455 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.757 -1.589 -2.092 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.343 -1.768 -1.525 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.184 -2.828 -1.339 1.00 0.00 C ATOM 0 H ILE B 10 4.363 1.380 -0.569 1.00 0.00 H new ATOM 0 HA ILE B 10 3.733 0.342 -3.189 1.00 0.00 H new ATOM 0 HB ILE B 10 3.760 -0.647 -0.404 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.496 -1.866 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.601 -0.902 -2.154 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.550 -2.704 -1.005 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.497 -1.270 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.104 -1.977 -2.568 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.030 -3.290 -1.848 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.476 -2.555 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.354 -3.534 -1.300 1.00 0.00 H new ATOM 147 N LYS B 11 1.659 2.046 -2.931 1.00 0.00 N ATOM 148 CA LYS B 11 0.318 2.564 -3.116 1.00 0.00 C ATOM 149 C LYS B 11 -0.338 1.795 -4.235 1.00 0.00 C ATOM 150 O LYS B 11 -1.039 2.343 -5.087 1.00 0.00 O ATOM 151 CB LYS B 11 0.334 4.060 -3.411 1.00 0.00 C ATOM 152 CG LYS B 11 1.282 4.456 -4.530 1.00 0.00 C ATOM 153 CD LYS B 11 0.597 5.355 -5.549 1.00 0.00 C ATOM 154 CE LYS B 11 1.295 6.701 -5.667 1.00 0.00 C ATOM 155 NZ LYS B 11 2.327 6.699 -6.740 1.00 0.00 N ATOM 0 H LYS B 11 2.391 2.615 -3.356 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.252 2.435 -2.196 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.675 4.380 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.614 4.596 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.146 4.972 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.655 3.560 -5.026 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.588 4.863 -6.521 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.443 5.508 -5.259 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.557 7.476 -5.875 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.762 6.953 -4.715 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.779 7.634 -6.788 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.045 5.977 -6.529 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.878 6.484 -7.653 1.00 0.00 H new ATOM 169 N ILE B 12 -0.093 0.501 -4.191 1.00 0.00 N ATOM 170 CA ILE B 12 -0.619 -0.438 -5.135 1.00 0.00 C ATOM 171 C ILE B 12 -1.567 -1.383 -4.392 1.00 0.00 C ATOM 172 O ILE B 12 -2.538 -1.880 -4.960 1.00 0.00 O ATOM 173 CB ILE B 12 0.520 -1.240 -5.808 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.894 -0.588 -5.552 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.266 -1.376 -7.300 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.980 0.877 -5.939 1.00 0.00 C ATOM 0 H ILE B 12 0.494 0.072 -3.475 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.156 0.093 -5.921 1.00 0.00 H new ATOM 0 HB ILE B 12 0.535 -2.235 -5.363 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.136 -0.686 -4.494 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.653 -1.142 -6.105 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.077 -1.943 -7.757 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.677 -1.897 -7.462 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.216 -0.386 -7.752 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.981 1.252 -5.724 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.773 0.985 -7.004 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.248 1.448 -5.367 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.632 -4.382 -3.175 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.694 -4.180 -3.512 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.068 -4.183 -4.844 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.148 -4.385 -5.854 1.00 0.00 C HETATM 192 C4A NAL B 13 1.196 -4.591 -5.528 1.00 0.00 C HETATM 193 C5 NAL B 13 2.150 -4.809 -6.526 1.00 0.00 C HETATM 194 C6 NAL B 13 3.475 -4.986 -6.176 1.00 0.00 C HETATM 195 C7 NAL B 13 3.865 -4.961 -4.852 1.00 0.00 C HETATM 196 C8 NAL B 13 2.940 -4.751 -3.847 1.00 0.00 C HETATM 197 C8A NAL B 13 1.594 -4.570 -4.174 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.720 -3.937 -2.440 1.00 0.00 C HETATM 199 CA NAL B 13 -2.095 -2.466 -2.251 1.00 0.00 C HETATM 200 C NAL B 13 -1.978 -2.081 -0.766 1.00 0.00 C HETATM 201 N NAL B 13 -1.274 -1.604 -3.099 1.00 0.00 N HETATM 202 O NAL B 13 -2.811 -1.337 -0.252 1.00 0.00 O HETATM 0 HA NAL B 13 -3.131 -2.323 -2.558 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.621 -4.502 -2.681 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.341 -4.328 -1.496 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.259 -4.727 -2.805 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.914 -5.109 -4.596 1.00 0.00 H new HETATM 0 H6 NAL B 13 4.221 -5.147 -6.954 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.851 -4.839 -7.574 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.467 -4.384 -6.896 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.115 -4.022 -5.103 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.929 -4.395 -2.126 1.00 0.00 H new ATOM 214 N PHE B 14 -0.953 -2.597 -0.074 1.00 0.00 N ATOM 215 CA PHE B 14 -0.764 -2.304 1.353 1.00 0.00 C ATOM 216 C PHE B 14 -0.694 -0.816 1.603 1.00 0.00 C ATOM 217 O PHE B 14 -1.503 -0.267 2.340 1.00 0.00 O ATOM 218 CB PHE B 14 0.489 -2.984 1.888 1.00 0.00 C ATOM 219 CG PHE B 14 0.191 -4.238 2.648 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.331 -5.345 2.000 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.430 -4.312 4.010 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.609 -6.504 2.695 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.153 -5.468 4.713 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.367 -6.566 4.055 1.00 0.00 C ATOM 0 H PHE B 14 -0.247 -3.214 -0.475 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.629 -2.700 1.884 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.153 -3.218 1.056 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.024 -2.290 2.537 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.523 -5.301 0.938 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.837 -3.456 4.528 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.015 -7.361 2.178 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.343 -5.514 5.775 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.584 -7.471 4.602 1.00 0.00 H new ATOM 234 N GLN B 15 0.250 -0.158 0.964 1.00 0.00 N ATOM 235 CA GLN B 15 0.377 1.276 1.097 1.00 0.00 C ATOM 236 C GLN B 15 -0.581 1.944 0.116 1.00 0.00 C ATOM 237 O GLN B 15 -0.397 3.098 -0.269 1.00 0.00 O ATOM 238 CB GLN B 15 1.823 1.700 0.853 1.00 0.00 C ATOM 239 CG GLN B 15 2.667 1.719 2.122 1.00 0.00 C ATOM 240 CD GLN B 15 2.388 0.546 3.049 1.00 0.00 C ATOM 241 OE1 GLN B 15 3.103 -0.452 3.037 1.00 0.00 O ATOM 242 NE2 GLN B 15 1.349 0.667 3.867 1.00 0.00 N ATOM 0 H GLN B 15 0.938 -0.592 0.349 1.00 0.00 H new ATOM 0 HA GLN B 15 0.116 1.588 2.108 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.277 1.020 0.133 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.832 2.693 0.404 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.722 1.714 1.848 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.482 2.649 2.659 1.00 0.00 H new ATOM 0 HE21 GLN B 15 0.779 1.513 3.846 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.121 -0.086 4.516 1.00 0.00 H new ATOM 251 N ASN B 16 -1.613 1.178 -0.278 1.00 0.00 N ATOM 252 CA ASN B 16 -2.632 1.630 -1.212 1.00 0.00 C ATOM 253 C ASN B 16 -4.041 1.476 -0.643 1.00 0.00 C ATOM 254 O ASN B 16 -4.971 2.075 -1.142 1.00 0.00 O ATOM 255 CB ASN B 16 -2.551 0.809 -2.487 1.00 0.00 C ATOM 256 CG ASN B 16 -3.190 1.509 -3.671 1.00 0.00 C ATOM 257 OD1 ASN B 16 -3.106 2.729 -3.803 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.833 0.737 -4.539 1.00 0.00 N ATOM 0 H ASN B 16 -1.755 0.223 0.051 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.445 2.686 -1.406 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.506 0.599 -2.714 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.042 -0.151 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.283 1.152 -5.355 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.877 -0.271 -4.390 1.00 0.00 H new ATOM 265 N ARG B 17 -4.221 0.629 0.363 1.00 0.00 N ATOM 266 CA ARG B 17 -5.561 0.388 0.910 1.00 0.00 C ATOM 267 C ARG B 17 -6.488 -0.001 -0.232 1.00 0.00 C ATOM 268 O ARG B 17 -7.700 0.196 -0.168 1.00 0.00 O ATOM 269 CB ARG B 17 -6.146 1.635 1.587 1.00 0.00 C ATOM 270 CG ARG B 17 -7.534 1.433 2.179 1.00 0.00 C ATOM 271 CD ARG B 17 -7.862 2.501 3.212 1.00 0.00 C ATOM 272 NE ARG B 17 -9.101 3.207 2.891 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.316 2.726 3.146 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.461 1.548 3.740 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.390 3.428 2.811 1.00 0.00 N ATOM 0 H ARG B 17 -3.473 0.103 0.814 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.477 -0.401 1.657 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.469 1.956 2.379 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.189 2.444 0.858 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.277 1.456 1.382 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.593 0.448 2.642 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.951 2.040 4.195 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.041 3.216 3.269 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.031 4.122 2.445 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.639 1.005 4.004 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.395 1.185 3.932 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.285 4.336 2.358 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.321 3.060 3.006 1.00 0.00 H new ATOM 289 N ARG B 18 -5.878 -0.472 -1.313 1.00 0.00 N ATOM 290 CA ARG B 18 -6.585 -0.806 -2.532 1.00 0.00 C ATOM 291 C ARG B 18 -6.543 0.424 -3.448 1.00 0.00 C ATOM 292 O ARG B 18 -6.626 0.306 -4.670 1.00 0.00 O ATOM 293 CB ARG B 18 -8.033 -1.235 -2.267 1.00 0.00 C ATOM 294 CG ARG B 18 -8.596 -2.162 -3.333 1.00 0.00 C ATOM 295 CD ARG B 18 -7.912 -3.522 -3.311 1.00 0.00 C ATOM 296 NE ARG B 18 -7.410 -3.902 -4.628 1.00 0.00 N ATOM 297 CZ ARG B 18 -8.192 -4.209 -5.661 1.00 0.00 C ATOM 298 NH1 ARG B 18 -9.513 -4.185 -5.532 1.00 0.00 N ATOM 299 NH2 ARG B 18 -7.652 -4.541 -6.826 1.00 0.00 N ATOM 0 H ARG B 18 -4.872 -0.632 -1.363 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.099 -1.659 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.084 -1.734 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.661 -0.346 -2.201 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -9.667 -2.290 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.470 -1.707 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -7.086 -3.501 -2.600 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.616 -4.276 -2.960 1.00 0.00 H new ATOM 0 HE ARG B 18 -6.400 -3.934 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.934 -3.930 -4.638 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.107 -4.421 -6.327 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -6.638 -4.561 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -8.251 -4.776 -7.617 1.00 0.00 H new HETATM 313 N NLE B 19 -6.376 1.612 -2.831 1.00 0.00 N HETATM 314 CA NLE B 19 -6.281 2.867 -3.572 1.00 0.00 C HETATM 315 C NLE B 19 -5.424 3.925 -2.828 1.00 0.00 C HETATM 316 O NLE B 19 -4.630 4.627 -3.454 1.00 0.00 O HETATM 317 CB NLE B 19 -7.673 3.422 -3.898 1.00 0.00 C HETATM 318 CG NLE B 19 -8.411 4.008 -2.702 1.00 0.00 C HETATM 319 CD NLE B 19 -9.676 3.227 -2.385 1.00 0.00 C HETATM 320 CE NLE B 19 -9.397 1.968 -1.595 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.754 4.006 -1.832 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.667 5.048 -2.906 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.736 1.318 -2.168 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.919 2.229 -0.651 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.334 1.448 -1.396 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.359 3.862 -1.821 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.180 2.964 -3.315 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -7.574 4.193 -4.662 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.278 2.624 -4.328 1.00 0.00 H new HETATM 0 HA NLE B 19 -5.772 2.644 -4.510 1.00 0.00 H new HETATM 0 H NLE B 19 -5.906 1.514 -1.931 1.00 0.00 H new ATOM 332 N LYS B 20 -5.564 4.017 -1.493 1.00 0.00 N ATOM 333 CA LYS B 20 -4.773 4.964 -0.684 1.00 0.00 C ATOM 334 C LYS B 20 -3.643 4.215 0.031 1.00 0.00 C ATOM 335 O LYS B 20 -2.498 4.243 -0.412 1.00 0.00 O ATOM 336 CB LYS B 20 -5.665 5.694 0.334 1.00 0.00 C ATOM 337 CG LYS B 20 -4.949 6.153 1.608 1.00 0.00 C ATOM 338 CD LYS B 20 -4.012 7.328 1.361 1.00 0.00 C ATOM 339 CE LYS B 20 -2.712 6.914 0.676 1.00 0.00 C ATOM 340 NZ LYS B 20 -1.756 8.051 0.576 1.00 0.00 N ATOM 0 H LYS B 20 -6.216 3.449 -0.952 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.340 5.713 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.107 6.565 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.486 5.034 0.614 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.690 6.435 2.356 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -4.380 5.320 2.021 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -4.521 8.070 0.746 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.780 7.808 2.312 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -2.251 6.099 1.233 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.931 6.534 -0.322 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.294 8.035 -0.356 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -2.270 8.948 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.036 7.965 1.321 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.314 5.431 4.009 1.00 0.00 C HETATM 355 C2 NAL B 21 -2.001 4.102 3.784 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.798 3.255 4.859 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.903 3.702 6.160 1.00 0.00 C HETATM 358 C4A NAL B 21 -2.218 5.042 6.405 1.00 0.00 C HETATM 359 C5 NAL B 21 -2.341 5.522 7.712 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.633 6.855 7.925 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.815 7.716 6.861 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.703 7.266 5.561 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.408 5.920 5.318 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.843 3.576 2.382 1.00 0.00 C HETATM 365 CA NAL B 21 -3.010 2.736 1.881 1.00 0.00 C HETATM 366 C NAL B 21 -3.649 1.973 3.030 1.00 0.00 C HETATM 367 N NAL B 21 -3.984 3.527 1.126 1.00 0.00 N HETATM 368 O NAL B 21 -4.243 2.558 3.936 1.00 0.00 O HETATM 0 HA NAL B 21 -2.615 2.005 1.176 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.704 4.420 1.706 1.00 0.00 H new HETATM 0 H91 NAL B 21 -0.934 2.976 2.334 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.844 7.955 4.728 1.00 0.00 H new HETATM 0 H7 NAL B 21 -3.050 8.763 7.050 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.721 7.231 8.944 1.00 0.00 H new HETATM 0 H5 NAL B 21 -2.207 4.848 8.558 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.742 3.015 6.991 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.549 2.210 4.674 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.488 6.099 3.165 1.00 0.00 H new ATOM 380 N LYS B 22 -3.509 0.652 2.977 1.00 0.00 N ATOM 381 CA LYS B 22 -4.056 -0.226 3.992 1.00 0.00 C ATOM 382 C LYS B 22 -3.694 -1.688 3.700 1.00 0.00 C ATOM 383 O LYS B 22 -2.722 -2.211 4.245 1.00 0.00 O ATOM 384 CB LYS B 22 -5.575 -0.040 4.074 1.00 0.00 C ATOM 385 CG LYS B 22 -6.223 -0.733 5.262 1.00 0.00 C ATOM 386 CD LYS B 22 -6.698 -2.138 4.911 1.00 0.00 C ATOM 387 CE LYS B 22 -7.669 -2.141 3.732 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.887 -1.330 4.005 1.00 0.00 N ATOM 0 H LYS B 22 -3.014 0.166 2.229 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.621 0.034 4.957 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.797 1.026 4.123 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.026 -0.418 3.156 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.510 -0.786 6.085 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.069 -0.140 5.611 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -5.837 -2.762 4.672 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.183 -2.584 5.780 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.165 -1.751 2.848 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.961 -3.167 3.506 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.452 -1.248 3.136 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.454 -1.793 4.744 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -8.607 -0.381 4.327 1.00 0.00 H new ATOM 402 N LYS B 23 -4.471 -2.344 2.836 1.00 0.00 N ATOM 403 CA LYS B 23 -4.214 -3.737 2.478 1.00 0.00 C ATOM 404 C LYS B 23 -3.907 -3.868 0.989 1.00 0.00 C ATOM 405 O LYS B 23 -4.422 -3.108 0.169 1.00 0.00 O ATOM 406 CB LYS B 23 -5.415 -4.617 2.835 1.00 0.00 C ATOM 407 CG LYS B 23 -5.073 -5.764 3.770 1.00 0.00 C ATOM 408 CD LYS B 23 -4.785 -5.269 5.179 1.00 0.00 C ATOM 409 CE LYS B 23 -5.967 -5.506 6.105 1.00 0.00 C ATOM 410 NZ LYS B 23 -5.909 -6.847 6.749 1.00 0.00 N ATOM 0 H LYS B 23 -5.281 -1.933 2.373 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.346 -4.072 3.047 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.183 -3.998 3.299 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.843 -5.022 1.918 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.900 -6.473 3.795 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.205 -6.300 3.387 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.905 -5.779 5.572 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.551 -4.205 5.151 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -5.985 -4.734 6.875 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -6.895 -5.415 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -6.733 -6.969 7.372 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -5.917 -7.585 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.036 -6.926 7.309 1.00 0.00 H new HETATM 424 N NH2 B 24 -3.070 -4.838 0.642 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.370 7.715 0.343 1.00 0.00 N HETATM 429 CA ABU A 1 10.071 6.470 0.763 1.00 0.00 C HETATM 430 CB ABU A 1 9.132 5.342 1.126 1.00 0.00 C HETATM 431 CG ABU A 1 9.554 4.728 2.464 1.00 0.00 C HETATM 432 CD ABU A 1 9.079 3.294 2.626 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.899 2.402 2.840 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.110 5.714 1.192 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.144 4.581 0.346 1.00 0.00 H new HETATM 0 HG1 ABU A 1 8.875 3.916 2.722 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.569 4.340 2.382 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.519 5.491 3.242 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.898 5.052 2.955 1.00 0.00 C HETATM 444 O2 ACA A 7 0.887 5.753 2.959 1.00 0.00 O HETATM 445 C2 ACA A 7 2.400 4.452 4.253 1.00 0.00 C HETATM 446 C3 ACA A 7 1.282 3.825 5.067 1.00 0.00 C HETATM 447 C4 ACA A 7 1.827 2.877 6.122 1.00 0.00 C HETATM 448 C5 ACA A 7 2.573 3.627 7.215 1.00 0.00 C HETATM 449 C6 ACA A 7 3.980 3.115 7.384 1.00 0.00 C HETATM 450 N6 ACA A 7 4.135 1.654 7.336 1.00 0.00 N HETATM 0 HN62 ACA A 7 5.059 1.235 7.443 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.603 3.554 6.605 1.00 0.00 H new HETATM 0 H61 ACA A 7 4.365 3.472 8.339 1.00 0.00 H new HETATM 0 H52 ACA A 7 2.599 4.690 6.974 1.00 0.00 H new HETATM 0 H51 ACA A 7 2.034 3.527 8.157 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.006 2.311 6.563 1.00 0.00 H new HETATM 0 H41 ACA A 7 2.496 2.155 5.653 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.697 4.609 5.548 1.00 0.00 H new HETATM 0 H31 ACA A 7 0.607 3.284 4.404 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.155 3.697 4.034 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.887 5.227 4.845 1.00 0.00 H new