USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 246 hydrogens (55 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: B 13 NAL H2 : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 13 NAL H : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 19 NLE HN2 : B 19 NLE N : B 18 ARG C :(H bumps) USER MOD NoAdj-H: B 21 NAL H2 : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: B 21 NAL H : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: A 7 ACAHN61 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN :FLIP amide:sc=-0.00739 F(o=-0.54,f=-0.0074) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -13! C(o=-13!,f=-23!) USER MOD Single : B 16 ASN : amide:sc= -4.32! C(o=-4.3!,f=-7.6!) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.737 3.708 2.920 1.00 0.00 N ATOM 2 CA PRO A 2 7.063 2.794 3.827 1.00 0.00 C ATOM 3 C PRO A 2 6.216 1.739 3.096 1.00 0.00 C ATOM 4 O PRO A 2 5.038 1.568 3.403 1.00 0.00 O ATOM 5 CB PRO A 2 6.146 3.766 4.563 1.00 0.00 C ATOM 6 CG PRO A 2 5.813 4.827 3.544 1.00 0.00 C ATOM 7 CD PRO A 2 6.760 4.645 2.375 1.00 0.00 C ATOM 0 HA PRO A 2 7.750 2.215 4.443 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.246 3.266 4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.642 4.195 5.434 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.777 4.734 3.217 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.923 5.822 3.976 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.253 4.242 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.221 5.585 2.073 1.00 0.00 H new ATOM 15 N PRO A 3 6.797 1.029 2.108 1.00 0.00 N ATOM 16 CA PRO A 3 6.077 0.009 1.327 1.00 0.00 C ATOM 17 C PRO A 3 5.677 -1.224 2.132 1.00 0.00 C ATOM 18 O PRO A 3 6.482 -1.775 2.875 1.00 0.00 O ATOM 19 CB PRO A 3 7.088 -0.385 0.247 1.00 0.00 C ATOM 20 CG PRO A 3 8.414 -0.055 0.834 1.00 0.00 C ATOM 21 CD PRO A 3 8.189 1.176 1.657 1.00 0.00 C ATOM 0 HA PRO A 3 5.133 0.406 0.952 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.015 -1.445 0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.916 0.167 -0.677 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.787 -0.875 1.447 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.155 0.123 0.055 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.881 1.230 2.497 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.328 2.084 1.070 1.00 0.00 H new ATOM 29 N ILE A 4 4.426 -1.653 1.929 1.00 0.00 N ATOM 30 CA ILE A 4 3.843 -2.839 2.579 1.00 0.00 C ATOM 31 C ILE A 4 4.126 -2.912 4.078 1.00 0.00 C ATOM 32 O ILE A 4 3.190 -2.942 4.876 1.00 0.00 O ATOM 33 CB ILE A 4 4.271 -4.163 1.891 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.554 -5.351 2.539 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.779 -4.367 1.933 1.00 0.00 C ATOM 36 CD1 ILE A 4 3.926 -6.688 1.933 1.00 0.00 C ATOM 0 H ILE A 4 3.778 -1.180 1.299 1.00 0.00 H new ATOM 0 HA ILE A 4 2.766 -2.719 2.457 1.00 0.00 H new ATOM 0 HB ILE A 4 3.982 -4.096 0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.785 -5.367 3.604 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.477 -5.208 2.449 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.033 -5.306 1.440 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.272 -3.542 1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.113 -4.400 2.970 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.380 -7.483 2.442 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.669 -6.692 0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.997 -6.854 2.047 1.00 0.00 H new ATOM 48 N LEU A 5 5.402 -2.945 4.452 1.00 0.00 N ATOM 49 CA LEU A 5 5.818 -3.013 5.852 1.00 0.00 C ATOM 50 C LEU A 5 4.712 -2.558 6.798 1.00 0.00 C ATOM 51 O LEU A 5 4.308 -3.292 7.699 1.00 0.00 O ATOM 52 CB LEU A 5 7.047 -2.139 6.044 1.00 0.00 C ATOM 53 CG LEU A 5 6.930 -0.741 5.437 1.00 0.00 C ATOM 54 CD1 LEU A 5 6.672 0.297 6.518 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.186 -0.404 4.667 1.00 0.00 C ATOM 0 H LEU A 5 6.179 -2.925 3.792 1.00 0.00 H new ATOM 0 HA LEU A 5 6.046 -4.052 6.090 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.246 -2.043 7.111 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.908 -2.642 5.603 1.00 0.00 H new ATOM 0 HG LEU A 5 6.083 -0.731 4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.592 1.284 6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.742 0.060 7.036 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.496 0.292 7.231 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.093 0.594 4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.043 -0.432 5.339 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.328 -1.131 3.867 1.00 0.00 H new ATOM 67 N LEU A 6 4.212 -1.347 6.570 1.00 0.00 N ATOM 68 CA LEU A 6 3.139 -0.801 7.383 1.00 0.00 C ATOM 69 C LEU A 6 2.795 0.623 6.965 1.00 0.00 C ATOM 70 O LEU A 6 1.679 0.896 6.526 1.00 0.00 O ATOM 71 CB LEU A 6 3.503 -0.840 8.871 1.00 0.00 C ATOM 72 CG LEU A 6 2.388 -1.340 9.791 1.00 0.00 C ATOM 73 CD1 LEU A 6 2.428 -2.855 9.909 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.499 -0.694 11.163 1.00 0.00 C ATOM 0 H LEU A 6 4.536 -0.727 5.827 1.00 0.00 H new ATOM 0 HA LEU A 6 2.260 -1.426 7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.376 -1.480 9.000 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.793 0.162 9.186 1.00 0.00 H new ATOM 0 HG LEU A 6 1.431 -1.057 9.354 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.627 -3.190 10.568 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.297 -3.300 8.923 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.389 -3.163 10.321 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.698 -1.061 11.804 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.463 -0.945 11.606 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.416 0.388 11.063 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.662 4.587 1.555 1.00 0.00 N ATOM 88 CA ARG B 8 2.282 5.096 0.247 1.00 0.00 C ATOM 89 C ARG B 8 3.189 4.563 -0.864 1.00 0.00 C ATOM 90 O ARG B 8 2.787 4.517 -2.023 1.00 0.00 O ATOM 91 CB ARG B 8 2.284 6.620 0.263 1.00 0.00 C ATOM 92 CG ARG B 8 1.302 7.241 -0.719 1.00 0.00 C ATOM 93 CD ARG B 8 2.012 7.814 -1.935 1.00 0.00 C ATOM 94 NE ARG B 8 1.068 8.353 -2.911 1.00 0.00 N ATOM 95 CZ ARG B 8 1.415 8.768 -4.127 1.00 0.00 C ATOM 96 NH1 ARG B 8 2.682 8.709 -4.519 1.00 0.00 N ATOM 97 NH2 ARG B 8 0.492 9.243 -4.952 1.00 0.00 N ATOM 0 HA ARG B 8 1.275 4.741 0.030 1.00 0.00 H new ATOM 0 HB2 ARG B 8 2.046 6.965 1.269 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.288 6.976 0.034 1.00 0.00 H new ATOM 0 HG2 ARG B 8 0.582 6.488 -1.039 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.738 8.030 -0.221 1.00 0.00 H new ATOM 0 HD2 ARG B 8 2.697 8.601 -1.619 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.615 7.036 -2.404 1.00 0.00 H new ATOM 0 HE ARG B 8 0.085 8.415 -2.645 1.00 0.00 H new ATOM 0 HH11 ARG B 8 3.395 8.344 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG B 8 2.943 9.028 -5.452 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -0.482 9.290 -4.654 1.00 0.00 H new ATOM 0 HH22 ARG B 8 0.756 9.561 -5.884 1.00 0.00 H new ATOM 111 N GLN B 9 4.404 4.136 -0.521 1.00 0.00 N ATOM 112 CA GLN B 9 5.313 3.584 -1.524 1.00 0.00 C ATOM 113 C GLN B 9 4.586 2.501 -2.302 1.00 0.00 C ATOM 114 O GLN B 9 4.310 2.651 -3.492 1.00 0.00 O ATOM 115 CB GLN B 9 6.564 3.010 -0.860 1.00 0.00 C ATOM 116 CG GLN B 9 7.448 2.212 -1.808 1.00 0.00 C ATOM 117 CD GLN B 9 8.232 3.097 -2.759 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.539 3.680 -3.731 1.00 0.00 O flip ATOM 119 NE2 GLN B 9 9.444 3.254 -2.622 1.00 0.00 N flip ATOM 0 H GLN B 9 4.777 4.161 0.428 1.00 0.00 H new ATOM 0 HA GLN B 9 5.627 4.377 -2.202 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.147 3.827 -0.435 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.263 2.369 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.142 1.605 -1.227 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.829 1.525 -2.384 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.936 2.786 -1.861 1.00 0.00 H new ATOM 0 HE22 GLN B 9 9.957 3.852 -3.270 1.00 0.00 H new ATOM 128 N ILE B 10 4.221 1.438 -1.600 1.00 0.00 N ATOM 129 CA ILE B 10 3.459 0.362 -2.201 1.00 0.00 C ATOM 130 C ILE B 10 2.013 0.828 -2.321 1.00 0.00 C ATOM 131 O ILE B 10 1.080 0.165 -1.869 1.00 0.00 O ATOM 132 CB ILE B 10 3.590 -0.955 -1.381 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.902 -1.649 -1.743 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.423 -1.904 -1.641 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.217 -2.846 -0.873 1.00 0.00 C ATOM 0 H ILE B 10 4.442 1.301 -0.614 1.00 0.00 H new ATOM 0 HA ILE B 10 3.848 0.129 -3.192 1.00 0.00 H new ATOM 0 HB ILE B 10 3.579 -0.694 -0.323 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.858 -1.969 -2.784 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.717 -0.929 -1.665 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.553 -2.811 -1.050 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.489 -1.418 -1.360 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.393 -2.162 -2.700 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.162 -3.287 -1.189 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.294 -2.530 0.167 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.422 -3.585 -0.970 1.00 0.00 H new ATOM 147 N LYS B 11 1.835 1.996 -2.956 1.00 0.00 N ATOM 148 CA LYS B 11 0.511 2.561 -3.162 1.00 0.00 C ATOM 149 C LYS B 11 -0.183 1.788 -4.255 1.00 0.00 C ATOM 150 O LYS B 11 -0.861 2.344 -5.121 1.00 0.00 O ATOM 151 CB LYS B 11 0.588 4.044 -3.515 1.00 0.00 C ATOM 152 CG LYS B 11 1.469 4.346 -4.717 1.00 0.00 C ATOM 153 CD LYS B 11 0.638 4.707 -5.939 1.00 0.00 C ATOM 154 CE LYS B 11 0.793 6.174 -6.310 1.00 0.00 C ATOM 155 NZ LYS B 11 1.566 6.351 -7.571 1.00 0.00 N ATOM 0 H LYS B 11 2.597 2.561 -3.332 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.058 2.481 -2.236 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.418 4.413 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.966 4.594 -2.653 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.143 5.168 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.091 3.479 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.940 4.085 -6.781 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.412 4.490 -5.742 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -0.193 6.626 -6.422 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.295 6.702 -5.499 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 1.649 7.365 -7.788 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.516 5.943 -7.456 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.074 5.869 -8.350 1.00 0.00 H new ATOM 169 N ILE B 12 0.003 0.486 -4.182 1.00 0.00 N ATOM 170 CA ILE B 12 -0.569 -0.446 -5.107 1.00 0.00 C ATOM 171 C ILE B 12 -1.556 -1.333 -4.351 1.00 0.00 C ATOM 172 O ILE B 12 -2.568 -1.765 -4.900 1.00 0.00 O ATOM 173 CB ILE B 12 0.532 -1.314 -5.764 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.927 -0.681 -5.589 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.228 -1.533 -7.238 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.020 0.773 -6.015 1.00 0.00 C ATOM 0 H ILE B 12 0.571 0.045 -3.458 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.083 0.097 -5.900 1.00 0.00 H new ATOM 0 HB ILE B 12 0.539 -2.280 -5.260 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.217 -0.758 -4.541 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.649 -1.261 -6.164 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.012 -2.145 -7.684 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.731 -2.041 -7.340 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.185 -0.570 -7.748 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.036 1.134 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.765 0.860 -7.071 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.326 1.370 -5.424 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.515 -4.472 -3.223 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.808 -4.183 -3.508 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.228 -4.139 -4.824 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.359 -4.379 -5.871 1.00 0.00 C HETATM 192 C4A NAL B 13 0.979 -4.675 -5.598 1.00 0.00 C HETATM 193 C5 NAL B 13 1.883 -4.934 -6.634 1.00 0.00 C HETATM 194 C6 NAL B 13 3.204 -5.200 -6.336 1.00 0.00 C HETATM 195 C7 NAL B 13 3.642 -5.223 -5.027 1.00 0.00 C HETATM 196 C8 NAL B 13 2.770 -4.974 -3.986 1.00 0.00 C HETATM 197 C8A NAL B 13 1.425 -4.702 -4.260 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.778 -3.894 -2.396 1.00 0.00 C HETATM 199 CA NAL B 13 -2.101 -2.410 -2.215 1.00 0.00 C HETATM 200 C NAL B 13 -1.966 -2.016 -0.735 1.00 0.00 C HETATM 201 N NAL B 13 -1.248 -1.588 -3.070 1.00 0.00 N HETATM 202 O NAL B 13 -2.761 -1.230 -0.232 1.00 0.00 O HETATM 0 HA NAL B 13 -3.133 -2.233 -2.518 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.705 -4.435 -2.588 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.369 -4.282 -1.463 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.127 -4.989 -2.956 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.688 -5.440 -4.813 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.910 -5.394 -7.144 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.546 -4.926 -7.671 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.714 -4.338 -6.901 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.271 -3.909 -5.041 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.849 -4.521 -2.187 1.00 0.00 H new ATOM 214 N PHE B 14 -0.968 -2.570 -0.038 1.00 0.00 N ATOM 215 CA PHE B 14 -0.763 -2.266 1.384 1.00 0.00 C ATOM 216 C PHE B 14 -0.674 -0.772 1.614 1.00 0.00 C ATOM 217 O PHE B 14 -1.445 -0.207 2.383 1.00 0.00 O ATOM 218 CB PHE B 14 0.496 -2.952 1.906 1.00 0.00 C ATOM 219 CG PHE B 14 0.225 -4.238 2.628 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.345 -5.314 1.967 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.544 -4.368 3.968 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.594 -6.498 2.633 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.297 -5.549 4.641 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.272 -6.617 3.972 1.00 0.00 C ATOM 0 H PHE B 14 -0.294 -3.227 -0.431 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.624 -2.648 1.933 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.165 -3.149 1.069 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.018 -2.271 2.578 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.597 -5.226 0.921 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.991 -3.537 4.494 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.040 -7.330 2.108 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.548 -5.638 5.688 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.464 -7.542 4.495 1.00 0.00 H new ATOM 234 N GLN B 15 0.245 -0.132 0.922 1.00 0.00 N ATOM 235 CA GLN B 15 0.399 1.305 1.024 1.00 0.00 C ATOM 236 C GLN B 15 -0.581 1.971 0.066 1.00 0.00 C ATOM 237 O GLN B 15 -0.411 3.127 -0.322 1.00 0.00 O ATOM 238 CB GLN B 15 1.841 1.694 0.707 1.00 0.00 C ATOM 239 CG GLN B 15 2.755 1.660 1.923 1.00 0.00 C ATOM 240 CD GLN B 15 2.568 0.415 2.767 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.233 -0.647 2.255 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.782 0.545 4.071 1.00 0.00 N ATOM 0 H GLN B 15 0.898 -0.584 0.282 1.00 0.00 H new ATOM 0 HA GLN B 15 0.181 1.640 2.038 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.234 1.018 -0.053 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.854 2.697 0.279 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.792 1.717 1.593 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.567 2.541 2.537 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.060 1.448 4.455 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.669 -0.259 4.689 1.00 0.00 H new ATOM 251 N ASN B 16 -1.613 1.207 -0.312 1.00 0.00 N ATOM 252 CA ASN B 16 -2.640 1.666 -1.229 1.00 0.00 C ATOM 253 C ASN B 16 -4.050 1.482 -0.668 1.00 0.00 C ATOM 254 O ASN B 16 -4.983 2.081 -1.158 1.00 0.00 O ATOM 255 CB ASN B 16 -2.529 0.892 -2.528 1.00 0.00 C ATOM 256 CG ASN B 16 -3.060 1.672 -3.715 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.892 2.888 -3.798 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.706 0.973 -4.642 1.00 0.00 N ATOM 0 H ASN B 16 -1.751 0.251 0.016 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.481 2.732 -1.389 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.485 0.633 -2.705 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.079 -0.045 -2.437 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.086 1.444 -5.463 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.822 -0.034 -4.532 1.00 0.00 H new ATOM 265 N ARG B 17 -4.221 0.622 0.326 1.00 0.00 N ATOM 266 CA ARG B 17 -5.559 0.367 0.872 1.00 0.00 C ATOM 267 C ARG B 17 -6.485 -0.039 -0.267 1.00 0.00 C ATOM 268 O ARG B 17 -7.701 0.120 -0.186 1.00 0.00 O ATOM 269 CB ARG B 17 -6.140 1.624 1.536 1.00 0.00 C ATOM 270 CG ARG B 17 -7.567 1.480 2.054 1.00 0.00 C ATOM 271 CD ARG B 17 -8.020 2.742 2.771 1.00 0.00 C ATOM 272 NE ARG B 17 -9.469 2.919 2.701 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.082 4.091 2.852 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.379 5.193 3.082 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.404 4.162 2.772 1.00 0.00 N ATOM 0 H ARG B 17 -3.469 0.094 0.769 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.478 -0.422 1.620 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.495 1.908 2.367 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.112 2.442 0.817 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.239 1.270 1.222 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.626 0.631 2.734 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.710 2.697 3.815 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.527 3.608 2.329 1.00 0.00 H new ATOM 0 HE ARG B 17 -10.045 2.096 2.526 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.362 5.145 3.144 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.856 6.087 3.197 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.950 3.319 2.595 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -11.874 5.060 2.888 1.00 0.00 H new ATOM 289 N ARG B 18 -5.881 -0.480 -1.366 1.00 0.00 N ATOM 290 CA ARG B 18 -6.610 -0.813 -2.573 1.00 0.00 C ATOM 291 C ARG B 18 -6.652 0.444 -3.453 1.00 0.00 C ATOM 292 O ARG B 18 -6.820 0.362 -4.669 1.00 0.00 O ATOM 293 CB ARG B 18 -8.031 -1.310 -2.275 1.00 0.00 C ATOM 294 CG ARG B 18 -8.649 -2.109 -3.411 1.00 0.00 C ATOM 295 CD ARG B 18 -10.121 -1.771 -3.592 1.00 0.00 C ATOM 296 NE ARG B 18 -10.308 -0.491 -4.272 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.420 0.237 -4.193 1.00 0.00 C ATOM 298 NH1 ARG B 18 -12.452 -0.188 -3.473 1.00 0.00 N ATOM 299 NH2 ARG B 18 -11.502 1.393 -4.836 1.00 0.00 N ATOM 0 H ARG B 18 -4.873 -0.615 -1.439 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.102 -1.630 -3.085 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.010 -1.928 -1.377 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.668 -0.453 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.111 -1.904 -4.336 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.541 -3.175 -3.209 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.607 -2.561 -4.165 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.608 -1.739 -2.618 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.541 -0.134 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -12.396 -1.077 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -13.301 0.375 -3.417 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.713 1.725 -5.391 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -12.354 1.951 -4.776 1.00 0.00 H new HETATM 313 N NLE B 19 -6.465 1.613 -2.808 1.00 0.00 N HETATM 314 CA NLE B 19 -6.446 2.896 -3.503 1.00 0.00 C HETATM 315 C NLE B 19 -5.563 3.935 -2.762 1.00 0.00 C HETATM 316 O NLE B 19 -4.752 4.616 -3.391 1.00 0.00 O HETATM 317 CB NLE B 19 -7.884 3.403 -3.721 1.00 0.00 C HETATM 318 CG NLE B 19 -8.041 4.922 -3.746 1.00 0.00 C HETATM 319 CD NLE B 19 -9.052 5.398 -2.712 1.00 0.00 C HETATM 320 CE NLE B 19 -8.784 4.833 -1.333 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.076 5.391 -3.555 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.359 5.239 -4.739 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.831 3.745 -1.370 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -7.793 5.142 -0.999 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -9.534 5.205 -0.635 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -9.033 6.487 -2.665 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.054 5.111 -3.030 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.255 3.000 -4.663 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.518 3.001 -2.930 1.00 0.00 H new HETATM 0 HA NLE B 19 -5.990 2.752 -4.483 1.00 0.00 H new HETATM 0 H NLE B 19 -5.936 1.493 -1.945 1.00 0.00 H new ATOM 332 N LYS B 20 -5.700 4.033 -1.428 1.00 0.00 N ATOM 333 CA LYS B 20 -4.885 4.964 -0.622 1.00 0.00 C ATOM 334 C LYS B 20 -3.745 4.208 0.067 1.00 0.00 C ATOM 335 O LYS B 20 -2.610 4.226 -0.402 1.00 0.00 O ATOM 336 CB LYS B 20 -5.743 5.679 0.426 1.00 0.00 C ATOM 337 CG LYS B 20 -5.090 6.921 1.027 1.00 0.00 C ATOM 338 CD LYS B 20 -3.752 6.619 1.695 1.00 0.00 C ATOM 339 CE LYS B 20 -2.579 6.850 0.750 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.254 8.297 0.611 1.00 0.00 N ATOM 0 H LYS B 20 -6.365 3.482 -0.885 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.465 5.714 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.691 5.965 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -5.974 4.979 1.229 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -4.940 7.663 0.243 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.765 7.363 1.760 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.637 7.249 2.577 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.743 5.585 2.038 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.704 6.315 1.120 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.815 6.435 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.451 8.411 -0.040 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.080 8.804 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -2.004 8.688 1.542 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.251 5.055 4.392 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.866 3.831 3.869 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.412 2.838 4.714 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.332 3.030 6.079 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.716 4.259 6.624 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.657 4.482 8.003 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.023 5.713 8.513 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.458 6.722 7.677 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.530 6.526 6.310 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.165 5.288 5.769 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.903 3.580 2.389 1.00 0.00 C HETATM 365 CA NAL B 21 -3.077 2.737 1.912 1.00 0.00 C HETATM 366 C NAL B 21 -3.707 1.979 3.072 1.00 0.00 C HETATM 367 N NAL B 21 -4.063 3.531 1.176 1.00 0.00 N HETATM 368 O NAL B 21 -4.278 2.572 3.989 1.00 0.00 O HETATM 0 HA NAL B 21 -2.689 2.001 1.208 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.930 4.540 1.873 1.00 0.00 H new HETATM 0 H91 NAL B 21 -0.977 3.086 2.096 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.869 7.331 5.658 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.748 7.684 8.099 1.00 0.00 H new HETATM 0 H6 NAL B 21 -1.968 5.889 9.587 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.324 3.689 8.672 1.00 0.00 H new HETATM 0 H4 NAL B 21 -0.972 2.230 6.726 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.109 1.879 4.293 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.621 5.838 3.730 1.00 0.00 H new ATOM 380 N LYS B 22 -3.600 0.656 3.011 1.00 0.00 N ATOM 381 CA LYS B 22 -4.157 -0.209 4.033 1.00 0.00 C ATOM 382 C LYS B 22 -3.794 -1.675 3.766 1.00 0.00 C ATOM 383 O LYS B 22 -2.842 -2.199 4.345 1.00 0.00 O ATOM 384 CB LYS B 22 -5.677 -0.025 4.089 1.00 0.00 C ATOM 385 CG LYS B 22 -6.348 -0.744 5.250 1.00 0.00 C ATOM 386 CD LYS B 22 -6.870 -2.114 4.842 1.00 0.00 C ATOM 387 CE LYS B 22 -7.789 -2.034 3.627 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.893 -3.032 3.696 1.00 0.00 N ATOM 0 H LYS B 22 -3.127 0.160 2.255 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.731 0.065 4.998 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.901 1.040 4.157 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.110 -0.383 3.155 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.637 -0.855 6.068 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.173 -0.138 5.625 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -6.029 -2.771 4.619 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.410 -2.560 5.677 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.211 -1.031 3.557 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.207 -2.199 2.720 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.494 -2.944 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.492 -3.991 3.737 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.465 -2.859 4.547 1.00 0.00 H new ATOM 402 N LYS B 23 -4.551 -2.332 2.885 1.00 0.00 N ATOM 403 CA LYS B 23 -4.298 -3.730 2.545 1.00 0.00 C ATOM 404 C LYS B 23 -3.872 -3.866 1.087 1.00 0.00 C ATOM 405 O LYS B 23 -4.284 -3.082 0.232 1.00 0.00 O ATOM 406 CB LYS B 23 -5.548 -4.580 2.798 1.00 0.00 C ATOM 407 CG LYS B 23 -5.304 -5.762 3.724 1.00 0.00 C ATOM 408 CD LYS B 23 -4.638 -5.333 5.024 1.00 0.00 C ATOM 409 CE LYS B 23 -5.527 -5.611 6.226 1.00 0.00 C ATOM 410 NZ LYS B 23 -5.391 -4.559 7.272 1.00 0.00 N ATOM 0 H LYS B 23 -5.344 -1.917 2.395 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.489 -4.087 3.182 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.326 -3.948 3.226 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.926 -4.948 1.844 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.252 -6.252 3.946 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.676 -6.496 3.219 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.692 -5.861 5.140 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.406 -4.269 4.981 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.566 -5.670 5.903 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.270 -6.581 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -6.013 -4.785 8.074 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -4.404 -4.520 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.661 -3.637 6.874 1.00 0.00 H new HETATM 424 N NH2 B 24 -3.050 -4.869 0.805 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.752 6.768 -1.097 1.00 0.00 N HETATM 429 CA ABU A 1 10.385 6.322 0.175 1.00 0.00 C HETATM 430 CB ABU A 1 9.919 4.958 0.634 1.00 0.00 C HETATM 431 CG ABU A 1 9.659 4.983 2.143 1.00 0.00 C HETATM 432 CD ABU A 1 9.059 3.686 2.656 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.796 2.857 3.189 1.00 0.00 O HETATM 0 HB1 ABU A 1 9.010 4.676 0.103 1.00 0.00 H new HETATM 0 HB2 ABU A 1 10.672 4.207 0.397 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.323 3.999 2.471 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.578 5.246 2.666 1.00 0.00 H new HETATM 0 HE2 ABU A 1 8.890 5.722 2.367 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.936 4.860 2.633 1.00 0.00 C HETATM 444 O2 ACA A 7 0.917 5.547 2.578 1.00 0.00 O HETATM 445 C2 ACA A 7 2.509 4.479 3.978 1.00 0.00 C HETATM 446 C3 ACA A 7 1.434 4.029 4.949 1.00 0.00 C HETATM 447 C4 ACA A 7 1.681 4.585 6.345 1.00 0.00 C HETATM 448 C5 ACA A 7 2.272 3.539 7.282 1.00 0.00 C HETATM 449 C6 ACA A 7 3.541 2.927 6.736 1.00 0.00 C HETATM 450 N6 ACA A 7 3.761 1.525 7.104 1.00 0.00 N HETATM 0 HN62 ACA A 7 4.594 1.036 6.776 1.00 0.00 H new HETATM 0 H62 ACA A 7 3.525 3.003 5.649 1.00 0.00 H new HETATM 0 H61 ACA A 7 4.390 3.516 7.084 1.00 0.00 H new HETATM 0 H52 ACA A 7 2.480 3.997 8.249 1.00 0.00 H new HETATM 0 H51 ACA A 7 1.537 2.752 7.454 1.00 0.00 H new HETATM 0 H42 ACA A 7 2.358 5.437 6.281 1.00 0.00 H new HETATM 0 H41 ACA A 7 0.743 4.953 6.759 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.458 4.357 4.592 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.409 2.940 4.988 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.237 3.679 3.848 1.00 0.00 H new HETATM 0 H21 ACA A 7 3.043 5.331 4.399 1.00 0.00 H new