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 ACAHN62 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN : amide:sc= -0.0333 K(o=-0.033,f=-1.3) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -7.33! C(o=-7.3!,f=-12!) USER MOD Single : B 16 ASN : amide:sc= -5.76! C(o=-5.8!,f=-3.6!) USER MOD Single : B 20 LYS NZ :NH3+ 177:sc= -0.595 (180deg=-0.621) 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 7.882 3.144 3.009 1.00 0.00 N ATOM 2 CA PRO A 2 7.363 2.039 3.805 1.00 0.00 C ATOM 3 C PRO A 2 6.454 1.087 3.015 1.00 0.00 C ATOM 4 O PRO A 2 5.312 0.845 3.406 1.00 0.00 O ATOM 5 CB PRO A 2 6.536 2.808 4.822 1.00 0.00 C ATOM 6 CG PRO A 2 5.956 3.950 4.034 1.00 0.00 C ATOM 7 CD PRO A 2 6.829 4.142 2.811 1.00 0.00 C ATOM 0 HA PRO A 2 8.147 1.392 4.198 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.754 2.184 5.254 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.151 3.165 5.648 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.928 3.733 3.742 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.932 4.859 4.635 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.276 3.970 1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.234 5.153 2.757 1.00 0.00 H new ATOM 15 N PRO A 3 6.945 0.531 1.898 1.00 0.00 N ATOM 16 CA PRO A 3 6.172 -0.397 1.061 1.00 0.00 C ATOM 17 C PRO A 3 5.735 -1.645 1.817 1.00 0.00 C ATOM 18 O PRO A 3 6.571 -2.367 2.351 1.00 0.00 O ATOM 19 CB PRO A 3 7.149 -0.774 -0.061 1.00 0.00 C ATOM 20 CG PRO A 3 8.498 -0.419 0.458 1.00 0.00 C ATOM 21 CD PRO A 3 8.288 0.757 1.364 1.00 0.00 C ATOM 0 HA PRO A 3 5.248 0.060 0.708 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.085 -1.836 -0.298 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.924 -0.229 -0.978 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.942 -1.255 0.998 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.178 -0.169 -0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.036 0.794 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.352 1.700 0.821 1.00 0.00 H new ATOM 29 N ILE A 4 4.418 -1.885 1.840 1.00 0.00 N ATOM 30 CA ILE A 4 3.817 -3.048 2.514 1.00 0.00 C ATOM 31 C ILE A 4 4.273 -3.193 3.967 1.00 0.00 C ATOM 32 O ILE A 4 3.445 -3.231 4.877 1.00 0.00 O ATOM 33 CB ILE A 4 4.054 -4.378 1.741 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.355 -5.544 2.454 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.538 -4.682 1.549 1.00 0.00 C ATOM 36 CD1 ILE A 4 4.154 -6.151 3.590 1.00 0.00 C ATOM 0 H ILE A 4 3.734 -1.276 1.390 1.00 0.00 H new ATOM 0 HA ILE A 4 2.745 -2.849 2.520 1.00 0.00 H new ATOM 0 HB ILE A 4 3.621 -4.254 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.399 -5.195 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.136 -6.322 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.650 -5.620 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.004 -3.876 0.983 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.021 -4.768 2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.587 -6.967 4.038 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.099 -6.534 3.206 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.351 -5.389 4.344 1.00 0.00 H new ATOM 48 N LEU A 5 5.583 -3.275 4.176 1.00 0.00 N ATOM 49 CA LEU A 5 6.167 -3.414 5.506 1.00 0.00 C ATOM 50 C LEU A 5 5.322 -2.730 6.581 1.00 0.00 C ATOM 51 O LEU A 5 4.873 -3.372 7.531 1.00 0.00 O ATOM 52 CB LEU A 5 7.569 -2.815 5.496 1.00 0.00 C ATOM 53 CG LEU A 5 7.663 -1.429 4.847 1.00 0.00 C ATOM 54 CD1 LEU A 5 7.766 -0.344 5.912 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.847 -1.359 3.898 1.00 0.00 C ATOM 0 H LEU A 5 6.272 -3.247 3.425 1.00 0.00 H new ATOM 0 HA LEU A 5 6.205 -4.476 5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.929 -2.747 6.523 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.238 -3.495 4.969 1.00 0.00 H new ATOM 0 HG LEU A 5 6.753 -1.260 4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.832 0.632 5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.883 -0.376 6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.657 -0.511 6.517 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.895 -0.367 3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.767 -1.552 4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.730 -2.107 3.114 1.00 0.00 H new ATOM 67 N LEU A 6 5.107 -1.425 6.411 1.00 0.00 N ATOM 68 CA LEU A 6 4.317 -0.628 7.345 1.00 0.00 C ATOM 69 C LEU A 6 4.679 0.849 7.226 1.00 0.00 C ATOM 70 O LEU A 6 5.819 1.241 7.480 1.00 0.00 O ATOM 71 CB LEU A 6 4.520 -1.095 8.793 1.00 0.00 C ATOM 72 CG LEU A 6 3.381 -1.944 9.363 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.931 -3.130 10.141 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.478 -1.098 10.247 1.00 0.00 C ATOM 0 H LEU A 6 5.476 -0.893 5.623 1.00 0.00 H new ATOM 0 HA LEU A 6 3.267 -0.764 7.085 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.444 -1.670 8.848 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.652 -0.218 9.427 1.00 0.00 H new ATOM 0 HG LEU A 6 2.790 -2.327 8.531 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.105 -3.720 10.537 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.535 -3.751 9.479 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.548 -2.770 10.965 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.674 -1.717 10.644 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.059 -0.686 11.072 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.053 -0.284 9.660 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.866 4.840 1.730 1.00 0.00 N ATOM 88 CA ARG B 8 2.373 5.208 0.411 1.00 0.00 C ATOM 89 C ARG B 8 3.296 4.717 -0.709 1.00 0.00 C ATOM 90 O ARG B 8 3.049 4.981 -1.883 1.00 0.00 O ATOM 91 CB ARG B 8 2.187 6.722 0.326 1.00 0.00 C ATOM 92 CG ARG B 8 1.402 7.181 -0.894 1.00 0.00 C ATOM 93 CD ARG B 8 -0.092 7.209 -0.618 1.00 0.00 C ATOM 94 NE ARG B 8 -0.875 6.859 -1.802 1.00 0.00 N ATOM 95 CZ ARG B 8 -1.179 7.718 -2.773 1.00 0.00 C ATOM 96 NH1 ARG B 8 -0.769 8.979 -2.706 1.00 0.00 N ATOM 97 NH2 ARG B 8 -1.895 7.316 -3.814 1.00 0.00 N ATOM 0 HA ARG B 8 1.410 4.717 0.270 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.676 7.066 1.225 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.167 7.198 0.315 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.737 8.175 -1.190 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.606 6.513 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -0.325 6.514 0.189 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -0.379 8.203 -0.275 1.00 0.00 H new ATOM 0 HE ARG B 8 -1.208 5.899 -1.890 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -0.218 9.294 -1.908 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -1.005 9.632 -3.453 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -2.213 6.349 -3.871 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -2.128 7.974 -4.558 1.00 0.00 H new ATOM 111 N GLN B 9 4.348 3.985 -0.355 1.00 0.00 N ATOM 112 CA GLN B 9 5.262 3.454 -1.362 1.00 0.00 C ATOM 113 C GLN B 9 4.534 2.417 -2.193 1.00 0.00 C ATOM 114 O GLN B 9 4.243 2.643 -3.368 1.00 0.00 O ATOM 115 CB GLN B 9 6.490 2.839 -0.702 1.00 0.00 C ATOM 116 CG GLN B 9 7.371 2.056 -1.667 1.00 0.00 C ATOM 117 CD GLN B 9 8.214 2.956 -2.548 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.234 3.491 -2.112 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.794 3.129 -3.796 1.00 0.00 N ATOM 0 H GLN B 9 4.587 3.748 0.608 1.00 0.00 H new ATOM 0 HA GLN B 9 5.599 4.266 -2.006 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.082 3.632 -0.244 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.167 2.177 0.102 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.025 1.393 -1.100 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.743 1.424 -2.295 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.943 2.667 -4.116 1.00 0.00 H new ATOM 0 HE22 GLN B 9 8.322 3.724 -4.434 1.00 0.00 H new ATOM 128 N ILE B 10 4.188 1.304 -1.561 1.00 0.00 N ATOM 129 CA ILE B 10 3.427 0.267 -2.229 1.00 0.00 C ATOM 130 C ILE B 10 1.994 0.768 -2.344 1.00 0.00 C ATOM 131 O ILE B 10 1.041 0.123 -1.911 1.00 0.00 O ATOM 132 CB ILE B 10 3.528 -1.095 -1.477 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.771 -1.848 -1.955 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.297 -1.969 -1.698 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.080 -3.083 -1.139 1.00 0.00 C ATOM 0 H ILE B 10 4.423 1.100 -0.590 1.00 0.00 H new ATOM 0 HA ILE B 10 3.830 0.071 -3.223 1.00 0.00 H new ATOM 0 HB ILE B 10 3.595 -0.878 -0.411 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.633 -2.136 -2.997 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.628 -1.176 -1.921 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.414 -2.907 -1.155 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.411 -1.448 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.185 -2.178 -2.762 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.973 -3.566 -1.534 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.250 -2.800 -0.100 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.239 -3.775 -1.193 1.00 0.00 H new ATOM 147 N LYS B 11 1.857 1.956 -2.945 1.00 0.00 N ATOM 148 CA LYS B 11 0.562 2.576 -3.146 1.00 0.00 C ATOM 149 C LYS B 11 -0.147 1.841 -4.253 1.00 0.00 C ATOM 150 O LYS B 11 -0.746 2.425 -5.156 1.00 0.00 O ATOM 151 CB LYS B 11 0.712 4.056 -3.479 1.00 0.00 C ATOM 152 CG LYS B 11 1.541 4.319 -4.726 1.00 0.00 C ATOM 153 CD LYS B 11 0.687 4.875 -5.854 1.00 0.00 C ATOM 154 CE LYS B 11 0.981 6.345 -6.103 1.00 0.00 C ATOM 155 NZ LYS B 11 2.162 6.532 -6.991 1.00 0.00 N ATOM 0 H LYS B 11 2.641 2.503 -3.300 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.024 2.514 -2.229 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.278 4.492 -3.613 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.173 4.565 -2.633 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.340 5.023 -4.492 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.017 3.393 -5.050 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.872 4.307 -6.766 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.368 4.750 -5.609 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.109 6.818 -6.554 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.159 6.846 -5.151 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.330 7.548 -7.136 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.000 6.103 -6.549 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.982 6.076 -7.908 1.00 0.00 H new ATOM 169 N ILE B 12 -0.053 0.532 -4.148 1.00 0.00 N ATOM 170 CA ILE B 12 -0.643 -0.381 -5.073 1.00 0.00 C ATOM 171 C ILE B 12 -1.610 -1.283 -4.308 1.00 0.00 C ATOM 172 O ILE B 12 -2.655 -1.672 -4.829 1.00 0.00 O ATOM 173 CB ILE B 12 0.443 -1.235 -5.773 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.853 -0.660 -5.535 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.159 -1.345 -7.263 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.030 0.783 -5.971 1.00 0.00 C ATOM 0 H ILE B 12 0.453 0.072 -3.391 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.176 0.175 -5.844 1.00 0.00 H new ATOM 0 HB ILE B 12 0.411 -2.233 -5.336 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.087 -0.736 -4.473 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.577 -1.278 -6.066 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.933 -1.949 -7.737 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.812 -1.816 -7.414 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.153 -0.349 -7.707 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.052 1.102 -5.765 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.831 0.867 -7.039 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.334 1.417 -5.422 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.489 -4.549 -3.448 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.841 -4.195 -3.586 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.385 -4.069 -4.851 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.634 -4.289 -5.988 1.00 0.00 C HETATM 192 C4A NAL B 13 0.711 -4.650 -5.864 1.00 0.00 C HETATM 193 C5 NAL B 13 1.496 -4.891 -6.997 1.00 0.00 C HETATM 194 C6 NAL B 13 2.828 -5.223 -6.845 1.00 0.00 C HETATM 195 C7 NAL B 13 3.390 -5.329 -5.588 1.00 0.00 C HETATM 196 C8 NAL B 13 2.635 -5.099 -4.454 1.00 0.00 C HETATM 197 C8A NAL B 13 1.283 -4.762 -4.581 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.685 -3.924 -2.370 1.00 0.00 C HETATM 199 CA NAL B 13 -2.075 -2.454 -2.201 1.00 0.00 C HETATM 200 C NAL B 13 -1.979 -2.061 -0.718 1.00 0.00 C HETATM 201 N NAL B 13 -1.247 -1.602 -3.054 1.00 0.00 N HETATM 202 O NAL B 13 -2.845 -1.356 -0.207 1.00 0.00 O HETATM 0 HA NAL B 13 -3.108 -2.311 -2.518 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.592 -4.526 -2.428 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.142 -4.250 -1.483 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.090 -5.180 -3.467 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.442 -5.597 -5.489 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.442 -5.403 -7.727 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.059 -4.817 -7.993 1.00 0.00 H new HETATM 0 H4 NAL B 13 -1.086 -4.182 -6.974 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.433 -3.789 -4.953 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.920 -4.663 -2.453 1.00 0.00 H new ATOM 214 N PHE B 14 -0.935 -2.530 -0.023 1.00 0.00 N ATOM 215 CA PHE B 14 -0.762 -2.225 1.401 1.00 0.00 C ATOM 216 C PHE B 14 -0.645 -0.733 1.622 1.00 0.00 C ATOM 217 O PHE B 14 -1.420 -0.145 2.369 1.00 0.00 O ATOM 218 CB PHE B 14 0.462 -2.941 1.963 1.00 0.00 C ATOM 219 CG PHE B 14 0.190 -4.365 2.350 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.025 -5.329 1.380 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.150 -4.737 3.683 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.276 -6.642 1.733 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.099 -6.048 4.043 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.313 -7.002 3.066 1.00 0.00 C ATOM 0 H PHE B 14 -0.203 -3.118 -0.421 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.645 -2.583 1.930 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.260 -2.919 1.221 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.824 -2.397 2.836 1.00 0.00 H new ATOM 0 HD1 PHE B 14 0.004 -5.052 0.336 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.315 -3.995 4.450 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.443 -7.385 0.967 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.126 -6.327 5.086 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.509 -8.027 3.344 1.00 0.00 H new ATOM 234 N GLN B 15 0.298 -0.116 0.937 1.00 0.00 N ATOM 235 CA GLN B 15 0.471 1.319 1.026 1.00 0.00 C ATOM 236 C GLN B 15 -0.539 1.990 0.097 1.00 0.00 C ATOM 237 O GLN B 15 -0.399 3.161 -0.256 1.00 0.00 O ATOM 238 CB GLN B 15 1.905 1.699 0.637 1.00 0.00 C ATOM 239 CG GLN B 15 2.972 1.287 1.649 1.00 0.00 C ATOM 240 CD GLN B 15 2.424 0.532 2.845 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.038 -0.630 2.738 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.395 1.190 3.996 1.00 0.00 N ATOM 0 H GLN B 15 0.955 -0.586 0.314 1.00 0.00 H new ATOM 0 HA GLN B 15 0.300 1.656 2.049 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.139 1.241 -0.324 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.955 2.779 0.497 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.714 0.665 1.148 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.489 2.180 2.001 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.725 2.154 4.041 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.042 0.732 4.836 1.00 0.00 H new ATOM 251 N ASN B 16 -1.557 1.211 -0.312 1.00 0.00 N ATOM 252 CA ASN B 16 -2.589 1.688 -1.219 1.00 0.00 C ATOM 253 C ASN B 16 -4.003 1.479 -0.680 1.00 0.00 C ATOM 254 O ASN B 16 -4.937 2.061 -1.193 1.00 0.00 O ATOM 255 CB ASN B 16 -2.471 0.953 -2.539 1.00 0.00 C ATOM 256 CG ASN B 16 -3.039 1.746 -3.705 1.00 0.00 C ATOM 257 OD1 ASN B 16 -3.747 1.201 -4.551 1.00 0.00 O ATOM 258 ND2 ASN B 16 -2.731 3.039 -3.756 1.00 0.00 N ATOM 0 H ASN B 16 -1.677 0.241 -0.019 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.433 2.760 -1.338 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.422 0.730 -2.733 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -2.992 -0.002 -2.466 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -3.085 3.618 -4.517 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -2.141 3.451 -3.034 1.00 0.00 H new ATOM 265 N ARG B 17 -4.182 0.617 0.312 1.00 0.00 N ATOM 266 CA ARG B 17 -5.529 0.343 0.825 1.00 0.00 C ATOM 267 C ARG B 17 -6.427 -0.064 -0.334 1.00 0.00 C ATOM 268 O ARG B 17 -7.644 0.090 -0.281 1.00 0.00 O ATOM 269 CB ARG B 17 -6.141 1.590 1.481 1.00 0.00 C ATOM 270 CG ARG B 17 -7.560 1.411 2.012 1.00 0.00 C ATOM 271 CD ARG B 17 -8.092 2.706 2.603 1.00 0.00 C ATOM 272 NE ARG B 17 -9.550 2.773 2.551 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.353 2.240 3.471 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.846 1.600 4.517 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.668 2.348 3.343 1.00 0.00 N ATOM 0 H ARG B 17 -3.432 0.102 0.773 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.452 -0.451 1.568 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.498 1.901 2.304 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.142 2.401 0.753 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.214 1.080 1.205 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.571 0.630 2.772 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.762 2.795 3.638 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.671 3.552 2.060 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.980 3.257 1.763 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.835 1.513 4.621 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.467 1.195 5.217 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -12.064 2.839 2.541 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.284 1.940 4.046 1.00 0.00 H new ATOM 289 N ARG B 18 -5.800 -0.497 -1.422 1.00 0.00 N ATOM 290 CA ARG B 18 -6.512 -0.824 -2.641 1.00 0.00 C ATOM 291 C ARG B 18 -6.636 0.459 -3.469 1.00 0.00 C ATOM 292 O ARG B 18 -6.777 0.414 -4.691 1.00 0.00 O ATOM 293 CB ARG B 18 -7.899 -1.409 -2.355 1.00 0.00 C ATOM 294 CG ARG B 18 -8.453 -2.248 -3.495 1.00 0.00 C ATOM 295 CD ARG B 18 -9.355 -1.428 -4.404 1.00 0.00 C ATOM 296 NE ARG B 18 -10.439 -2.230 -4.968 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.541 -2.560 -4.301 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.711 -2.160 -3.046 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.478 -3.292 -4.888 1.00 0.00 N ATOM 0 H ARG B 18 -4.790 -0.629 -1.479 1.00 0.00 H new ATOM 0 HA ARG B 18 -5.958 -1.587 -3.187 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.847 -2.023 -1.456 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.592 -0.594 -2.145 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.629 -2.663 -4.076 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.013 -3.091 -3.089 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.776 -0.595 -3.841 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.762 -1.000 -5.212 1.00 0.00 H new ATOM 0 HE ARG B 18 -10.345 -2.556 -5.930 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.994 -1.597 -2.589 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -12.558 -2.416 -2.539 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.354 -3.602 -5.852 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.323 -3.545 -4.376 1.00 0.00 H new HETATM 313 N NLE B 19 -6.556 1.613 -2.778 1.00 0.00 N HETATM 314 CA NLE B 19 -6.629 2.914 -3.426 1.00 0.00 C HETATM 315 C NLE B 19 -5.694 3.943 -2.749 1.00 0.00 C HETATM 316 O NLE B 19 -4.918 4.612 -3.433 1.00 0.00 O HETATM 317 CB NLE B 19 -8.083 3.411 -3.477 1.00 0.00 C HETATM 318 CG NLE B 19 -8.239 4.923 -3.649 1.00 0.00 C HETATM 319 CD NLE B 19 -8.043 5.697 -2.347 1.00 0.00 C HETATM 320 CE NLE B 19 -8.520 4.948 -1.120 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.518 5.275 -4.386 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -9.231 5.137 -4.046 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -9.585 4.735 -1.215 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -7.969 4.012 -1.028 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -8.350 5.558 -0.233 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -6.985 5.933 -2.230 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -8.576 6.645 -2.414 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.594 2.911 -4.300 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.587 3.110 -2.559 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.278 2.800 -4.452 1.00 0.00 H new HETATM 0 H NLE B 19 -5.938 1.476 -1.978 1.00 0.00 H new ATOM 332 N LYS B 20 -5.738 4.048 -1.409 1.00 0.00 N ATOM 333 CA LYS B 20 -4.854 4.976 -0.680 1.00 0.00 C ATOM 334 C LYS B 20 -3.749 4.206 0.043 1.00 0.00 C ATOM 335 O LYS B 20 -2.603 4.207 -0.396 1.00 0.00 O ATOM 336 CB LYS B 20 -5.624 5.837 0.331 1.00 0.00 C ATOM 337 CG LYS B 20 -4.724 6.554 1.345 1.00 0.00 C ATOM 338 CD LYS B 20 -3.446 7.101 0.703 1.00 0.00 C ATOM 339 CE LYS B 20 -2.343 7.347 1.725 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.840 8.090 2.917 1.00 0.00 N ATOM 0 H LYS B 20 -6.368 3.509 -0.815 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.414 5.642 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.210 6.580 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.330 5.205 0.869 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.278 7.374 1.803 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -4.459 5.863 2.145 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.090 6.397 -0.049 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.673 8.033 0.185 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.924 6.392 2.042 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -1.535 7.910 1.258 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -2.070 8.191 3.609 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.170 9.032 2.626 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -3.627 7.566 3.350 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.529 5.129 4.366 1.00 0.00 C HETATM 355 C2 NAL B 21 -2.069 3.905 3.909 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.655 2.949 4.812 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.686 3.179 6.174 1.00 0.00 C HETATM 358 C4A NAL B 21 -2.145 4.408 6.654 1.00 0.00 C HETATM 359 C5 NAL B 21 -2.200 4.668 8.027 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.640 5.901 8.472 1.00 0.00 C HETATM 361 C7 NAL B 21 -3.038 6.874 7.576 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.998 6.640 6.214 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.556 5.401 5.738 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.988 3.612 2.437 1.00 0.00 C HETATM 365 CA NAL B 21 -3.126 2.755 1.908 1.00 0.00 C HETATM 366 C NAL B 21 -3.767 1.972 3.048 1.00 0.00 C HETATM 367 N NAL B 21 -4.099 3.547 1.152 1.00 0.00 N HETATM 368 O NAL B 21 -4.406 2.540 3.936 1.00 0.00 O HETATM 0 HA NAL B 21 -2.716 2.034 1.201 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.974 4.555 1.891 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.043 3.110 2.230 1.00 0.00 H new HETATM 0 H8 NAL B 21 -3.309 7.416 5.515 1.00 0.00 H new HETATM 0 H7 NAL B 21 -3.388 7.837 7.947 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.673 6.107 9.542 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.898 3.903 8.742 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.355 2.407 6.869 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.295 1.989 4.443 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.871 5.882 3.655 1.00 0.00 H new ATOM 380 N LYS B 22 -3.577 0.657 3.013 1.00 0.00 N ATOM 381 CA LYS B 22 -4.117 -0.227 4.028 1.00 0.00 C ATOM 382 C LYS B 22 -3.697 -1.675 3.768 1.00 0.00 C ATOM 383 O LYS B 22 -2.749 -2.173 4.375 1.00 0.00 O ATOM 384 CB LYS B 22 -5.643 -0.110 4.076 1.00 0.00 C ATOM 385 CG LYS B 22 -6.302 -1.042 5.080 1.00 0.00 C ATOM 386 CD LYS B 22 -7.753 -1.318 4.718 1.00 0.00 C ATOM 387 CE LYS B 22 -7.877 -1.974 3.350 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.882 -3.073 3.351 1.00 0.00 N ATOM 0 H LYS B 22 -3.047 0.181 2.283 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.714 0.073 4.995 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.911 0.918 4.319 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.045 -0.318 3.084 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.751 -1.982 5.121 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.252 -0.600 6.075 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.200 -1.964 5.473 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.314 -0.384 4.726 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.160 -1.224 2.612 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.907 -2.369 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -8.937 -3.494 2.402 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.599 -3.802 4.037 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.813 -2.692 3.615 1.00 0.00 H new ATOM 402 N LYS B 23 -4.407 -2.344 2.863 1.00 0.00 N ATOM 403 CA LYS B 23 -4.109 -3.729 2.524 1.00 0.00 C ATOM 404 C LYS B 23 -3.618 -3.844 1.084 1.00 0.00 C ATOM 405 O LYS B 23 -2.531 -4.359 0.826 1.00 0.00 O ATOM 406 CB LYS B 23 -5.350 -4.601 2.720 1.00 0.00 C ATOM 407 CG LYS B 23 -5.046 -5.973 3.300 1.00 0.00 C ATOM 408 CD LYS B 23 -4.448 -5.868 4.694 1.00 0.00 C ATOM 409 CE LYS B 23 -3.351 -6.900 4.906 1.00 0.00 C ATOM 410 NZ LYS B 23 -2.912 -6.959 6.328 1.00 0.00 N ATOM 0 H LYS B 23 -5.194 -1.946 2.351 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.318 -4.077 3.188 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.047 -4.083 3.380 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.852 -4.725 1.760 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.961 -6.564 3.339 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.353 -6.501 2.645 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -4.042 -4.867 4.843 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.231 -6.009 5.439 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -3.711 -7.881 4.596 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -2.498 -6.658 4.272 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -2.164 -7.674 6.431 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -2.545 -6.030 6.617 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -3.720 -7.215 6.931 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.427 -3.364 0.147 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.401 7.540 0.072 1.00 0.00 N HETATM 429 CA ABU A 1 10.115 6.323 0.550 1.00 0.00 C HETATM 430 CB ABU A 1 9.187 5.202 0.966 1.00 0.00 C HETATM 431 CG ABU A 1 9.615 4.656 2.331 1.00 0.00 C HETATM 432 CD ABU A 1 9.152 3.228 2.565 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.980 2.353 2.813 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.161 5.566 1.015 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.208 4.405 0.222 1.00 0.00 H new HETATM 0 HG1 ABU A 1 8.944 3.849 2.627 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.634 4.275 2.267 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.571 5.454 3.072 1.00 0.00 H new HETATM 443 C1 ACA A 7 2.120 4.111 2.553 1.00 0.00 C HETATM 444 O2 ACA A 7 0.999 3.714 2.243 1.00 0.00 O HETATM 445 C2 ACA A 7 2.390 4.582 3.967 1.00 0.00 C HETATM 446 C3 ACA A 7 1.198 4.360 4.882 1.00 0.00 C HETATM 447 C4 ACA A 7 1.543 3.458 6.061 1.00 0.00 C HETATM 448 C5 ACA A 7 2.736 3.980 6.849 1.00 0.00 C HETATM 449 C6 ACA A 7 3.950 3.101 6.691 1.00 0.00 C HETATM 450 N6 ACA A 7 3.706 1.664 6.839 1.00 0.00 N HETATM 0 HN61 ACA A 7 2.765 1.324 7.035 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.382 3.280 5.706 1.00 0.00 H new HETATM 0 H61 ACA A 7 4.696 3.404 7.426 1.00 0.00 H new HETATM 0 H52 ACA A 7 2.975 4.990 6.517 1.00 0.00 H new HETATM 0 H51 ACA A 7 2.472 4.046 7.904 1.00 0.00 H new HETATM 0 H42 ACA A 7 0.679 3.378 6.721 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.760 2.454 5.698 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.842 5.321 5.253 1.00 0.00 H new HETATM 0 H31 ACA A 7 0.382 3.916 4.312 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.256 4.053 4.366 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.643 5.642 3.953 1.00 0.00 H new