USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 hydrogens (55 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: B 13 NAL H2 : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 13 NAL H : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 19 NLE HN2 : B 19 NLE N : B 18 ARG C :(H bumps) USER MOD NoAdj-H: B 21 NAL H2 : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: B 21 NAL H : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: A 7 ACAHN62 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN :FLIP amide:sc= -0.0413 F(o=-0.85,f=-0.041) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -7.91! C(o=-7.9!,f=-7.6!) USER MOD Single : B 16 ASN :FLIP amide:sc= -6.63! C(o=-11!,f=-6.6!) USER MOD Single : B 20 LYS NZ :NH3+ -178:sc= -0.47 (180deg=-0.529) 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 7.630 3.714 2.932 1.00 0.00 N ATOM 2 CA PRO A 2 6.985 2.768 3.832 1.00 0.00 C ATOM 3 C PRO A 2 6.170 1.682 3.105 1.00 0.00 C ATOM 4 O PRO A 2 4.992 1.488 3.399 1.00 0.00 O ATOM 5 CB PRO A 2 6.042 3.705 4.579 1.00 0.00 C ATOM 6 CG PRO A 2 5.659 4.751 3.567 1.00 0.00 C ATOM 7 CD PRO A 2 6.637 4.652 2.417 1.00 0.00 C ATOM 0 HA PRO A 2 7.695 2.205 4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.166 3.172 4.949 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.532 4.152 5.444 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.639 4.591 3.218 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.691 5.745 4.013 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.161 4.282 1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.078 5.619 2.174 1.00 0.00 H new ATOM 15 N PRO A 3 6.782 0.969 2.142 1.00 0.00 N ATOM 16 CA PRO A 3 6.107 -0.086 1.364 1.00 0.00 C ATOM 17 C PRO A 3 5.655 -1.287 2.194 1.00 0.00 C ATOM 18 O PRO A 3 6.439 -1.871 2.942 1.00 0.00 O ATOM 19 CB PRO A 3 7.177 -0.527 0.359 1.00 0.00 C ATOM 20 CG PRO A 3 8.470 -0.108 0.961 1.00 0.00 C ATOM 21 CD PRO A 3 8.174 1.148 1.722 1.00 0.00 C ATOM 0 HA PRO A 3 5.188 0.297 0.920 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.147 -1.605 0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.023 -0.057 -0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.864 -0.882 1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.221 0.068 0.191 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.840 1.266 2.577 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.295 2.034 1.099 1.00 0.00 H new ATOM 29 N ILE A 4 4.387 -1.663 2.021 1.00 0.00 N ATOM 30 CA ILE A 4 3.795 -2.814 2.713 1.00 0.00 C ATOM 31 C ILE A 4 3.664 -2.566 4.208 1.00 0.00 C ATOM 32 O ILE A 4 2.592 -2.737 4.786 1.00 0.00 O ATOM 33 CB ILE A 4 4.605 -4.119 2.448 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.718 -5.160 1.760 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.198 -4.702 3.729 1.00 0.00 C ATOM 36 CD1 ILE A 4 4.460 -6.419 1.368 1.00 0.00 C ATOM 0 H ILE A 4 3.740 -1.180 1.398 1.00 0.00 H new ATOM 0 HA ILE A 4 2.793 -2.946 2.304 1.00 0.00 H new ATOM 0 HB ILE A 4 5.436 -3.857 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.897 -5.424 2.427 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.275 -4.716 0.869 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.753 -5.610 3.493 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.870 -3.974 4.183 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.395 -4.939 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.771 -7.112 0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.264 -6.167 0.677 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.880 -6.886 2.259 1.00 0.00 H new ATOM 48 N LEU A 5 4.761 -2.175 4.827 1.00 0.00 N ATOM 49 CA LEU A 5 4.792 -1.911 6.251 1.00 0.00 C ATOM 50 C LEU A 5 3.632 -1.021 6.683 1.00 0.00 C ATOM 51 O LEU A 5 2.815 -0.601 5.863 1.00 0.00 O ATOM 52 CB LEU A 5 6.105 -1.235 6.597 1.00 0.00 C ATOM 53 CG LEU A 5 6.371 0.047 5.811 1.00 0.00 C ATOM 54 CD1 LEU A 5 5.577 1.205 6.397 1.00 0.00 C ATOM 55 CD2 LEU A 5 7.857 0.361 5.808 1.00 0.00 C ATOM 0 H LEU A 5 5.655 -2.032 4.357 1.00 0.00 H new ATOM 0 HA LEU A 5 4.699 -2.860 6.779 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.113 -1.004 7.662 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.921 -1.935 6.417 1.00 0.00 H new ATOM 0 HG LEU A 5 6.047 -0.100 4.781 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.778 2.111 5.825 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.512 0.976 6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.871 1.359 7.435 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.034 1.277 5.245 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.203 0.493 6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.402 -0.461 5.344 1.00 0.00 H new ATOM 67 N LEU A 6 3.572 -0.726 7.974 1.00 0.00 N ATOM 68 CA LEU A 6 2.515 0.122 8.502 1.00 0.00 C ATOM 69 C LEU A 6 3.018 1.542 8.728 1.00 0.00 C ATOM 70 O LEU A 6 3.544 1.866 9.793 1.00 0.00 O ATOM 71 CB LEU A 6 1.964 -0.456 9.807 1.00 0.00 C ATOM 72 CG LEU A 6 0.643 0.160 10.280 1.00 0.00 C ATOM 73 CD1 LEU A 6 -0.377 -0.925 10.586 1.00 0.00 C ATOM 74 CD2 LEU A 6 0.871 1.038 11.502 1.00 0.00 C ATOM 0 H LEU A 6 4.239 -1.059 8.670 1.00 0.00 H new ATOM 0 HA LEU A 6 1.712 0.155 7.766 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.823 -1.529 9.680 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.711 -0.323 10.590 1.00 0.00 H new ATOM 0 HG LEU A 6 0.249 0.782 9.476 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.307 -0.466 10.920 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.564 -1.512 9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.009 -1.576 11.371 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.078 1.467 11.824 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.290 0.437 12.309 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.565 1.840 11.250 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.541 5.005 1.546 1.00 0.00 N ATOM 88 CA ARG B 8 2.169 5.289 0.170 1.00 0.00 C ATOM 89 C ARG B 8 3.213 4.815 -0.842 1.00 0.00 C ATOM 90 O ARG B 8 3.132 5.158 -2.021 1.00 0.00 O ATOM 91 CB ARG B 8 1.904 6.782 0.006 1.00 0.00 C ATOM 92 CG ARG B 8 1.253 7.147 -1.320 1.00 0.00 C ATOM 93 CD ARG B 8 -0.153 7.695 -1.125 1.00 0.00 C ATOM 94 NE ARG B 8 -0.213 9.141 -1.338 1.00 0.00 N ATOM 95 CZ ARG B 8 -0.068 10.045 -0.370 1.00 0.00 C ATOM 96 NH1 ARG B 8 0.147 9.666 0.884 1.00 0.00 N ATOM 97 NH2 ARG B 8 -0.139 11.338 -0.658 1.00 0.00 N ATOM 0 HA ARG B 8 1.260 4.726 -0.041 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.263 7.119 0.820 1.00 0.00 H new ATOM 0 HB3 ARG B 8 2.847 7.321 0.098 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.865 7.889 -1.834 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.215 6.266 -1.961 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -0.834 7.198 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -0.496 7.463 -0.117 1.00 0.00 H new ATOM 0 HE ARG B 8 -0.376 9.478 -2.287 1.00 0.00 H new ATOM 0 HH11 ARG B 8 0.203 8.674 1.115 1.00 0.00 H new ATOM 0 HH12 ARG B 8 0.257 10.367 1.617 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -0.304 11.638 -1.619 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -0.028 12.032 0.081 1.00 0.00 H new ATOM 111 N GLN B 9 4.167 3.996 -0.407 1.00 0.00 N ATOM 112 CA GLN B 9 5.164 3.462 -1.329 1.00 0.00 C ATOM 113 C GLN B 9 4.508 2.354 -2.121 1.00 0.00 C ATOM 114 O GLN B 9 4.341 2.455 -3.337 1.00 0.00 O ATOM 115 CB GLN B 9 6.384 2.938 -0.581 1.00 0.00 C ATOM 116 CG GLN B 9 7.326 2.124 -1.459 1.00 0.00 C ATOM 117 CD GLN B 9 8.115 2.987 -2.424 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.434 3.523 -3.431 1.00 0.00 O flip ATOM 119 NE2 GLN B 9 9.321 3.170 -2.268 1.00 0.00 N flip ATOM 0 H GLN B 9 4.270 3.692 0.561 1.00 0.00 H new ATOM 0 HA GLN B 9 5.516 4.251 -1.994 1.00 0.00 H new ATOM 0 HB2 GLN B 9 6.931 3.780 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.052 2.321 0.254 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.017 1.568 -0.826 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.749 1.390 -2.022 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.805 2.739 -1.480 1.00 0.00 H new ATOM 0 HE22 GLN B 9 9.838 3.753 -2.926 1.00 0.00 H new ATOM 128 N ILE B 10 4.062 1.331 -1.407 1.00 0.00 N ATOM 129 CA ILE B 10 3.335 0.242 -2.023 1.00 0.00 C ATOM 130 C ILE B 10 1.922 0.750 -2.283 1.00 0.00 C ATOM 131 O ILE B 10 0.931 0.132 -1.897 1.00 0.00 O ATOM 132 CB ILE B 10 3.337 -1.032 -1.129 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.662 -1.771 -1.297 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.187 -1.972 -1.481 1.00 0.00 C ATOM 135 CD1 ILE B 10 4.811 -2.956 -0.368 1.00 0.00 C ATOM 0 H ILE B 10 4.193 1.236 -0.400 1.00 0.00 H new ATOM 0 HA ILE B 10 3.811 -0.059 -2.956 1.00 0.00 H new ATOM 0 HB ILE B 10 3.209 -0.714 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.750 -2.114 -2.328 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.482 -1.075 -1.121 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.223 -2.849 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.238 -1.455 -1.338 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.277 -2.284 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.775 -3.435 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE B 10 4.755 -2.617 0.666 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.011 -3.671 -0.559 1.00 0.00 H new ATOM 147 N LYS B 11 1.849 1.910 -2.950 1.00 0.00 N ATOM 148 CA LYS B 11 0.579 2.529 -3.283 1.00 0.00 C ATOM 149 C LYS B 11 -0.072 1.733 -4.390 1.00 0.00 C ATOM 150 O LYS B 11 -0.630 2.273 -5.345 1.00 0.00 O ATOM 151 CB LYS B 11 0.777 3.987 -3.697 1.00 0.00 C ATOM 152 CG LYS B 11 1.441 4.160 -5.055 1.00 0.00 C ATOM 153 CD LYS B 11 0.452 4.658 -6.098 1.00 0.00 C ATOM 154 CE LYS B 11 0.660 6.133 -6.403 1.00 0.00 C ATOM 155 NZ LYS B 11 -0.214 6.598 -7.516 1.00 0.00 N ATOM 0 H LYS B 11 2.665 2.433 -3.267 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.070 2.528 -2.407 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.193 4.485 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.381 4.490 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.268 4.865 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.865 3.209 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.563 4.077 -7.013 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.566 4.499 -5.741 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.453 6.721 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.704 6.306 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -0.042 7.608 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 0.000 6.054 -8.376 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -1.211 6.457 -7.257 1.00 0.00 H new ATOM 169 N ILE B 12 0.023 0.433 -4.228 1.00 0.00 N ATOM 170 CA ILE B 12 -0.521 -0.518 -5.145 1.00 0.00 C ATOM 171 C ILE B 12 -1.539 -1.370 -4.400 1.00 0.00 C ATOM 172 O ILE B 12 -2.584 -1.730 -4.941 1.00 0.00 O ATOM 173 CB ILE B 12 0.596 -1.419 -5.732 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.990 -0.805 -5.507 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.356 -1.669 -7.213 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.143 0.618 -6.007 1.00 0.00 C ATOM 0 H ILE B 12 0.495 0.006 -3.431 1.00 0.00 H new ATOM 0 HA ILE B 12 -0.997 0.005 -5.974 1.00 0.00 H new ATOM 0 HB ILE B 12 0.564 -2.373 -5.207 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.214 -0.827 -4.441 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.732 -1.431 -6.002 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.150 -2.303 -7.608 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.605 -2.165 -7.347 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.352 -0.718 -7.746 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.156 0.967 -5.806 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.955 0.649 -7.080 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.429 1.262 -5.495 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.451 -4.672 -3.432 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.864 -4.277 -3.615 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.362 -4.139 -4.897 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.580 -4.388 -6.008 1.00 0.00 C HETATM 192 C4A NAL B 13 0.747 -4.789 -5.839 1.00 0.00 C HETATM 193 C5 NAL B 13 1.561 -5.058 -6.944 1.00 0.00 C HETATM 194 C6 NAL B 13 2.878 -5.430 -6.748 1.00 0.00 C HETATM 195 C7 NAL B 13 3.395 -5.549 -5.473 1.00 0.00 C HETATM 196 C8 NAL B 13 2.611 -5.292 -4.365 1.00 0.00 C HETATM 197 C8A NAL B 13 1.275 -4.914 -4.536 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.740 -3.971 -2.431 1.00 0.00 C HETATM 199 CA NAL B 13 -2.091 -2.488 -2.289 1.00 0.00 C HETATM 200 C NAL B 13 -2.002 -2.076 -0.813 1.00 0.00 C HETATM 201 N NAL B 13 -1.218 -1.679 -3.135 1.00 0.00 N HETATM 202 O NAL B 13 -2.888 -1.397 -0.300 1.00 0.00 O HETATM 0 HA NAL B 13 -3.114 -2.319 -2.624 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.662 -4.547 -2.515 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.237 -4.304 -1.523 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.031 -5.383 -3.363 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.434 -5.849 -5.339 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.515 -5.632 -7.609 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.159 -4.975 -7.954 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.995 -4.272 -7.009 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.397 -3.826 -5.035 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.845 -4.795 -2.423 1.00 0.00 H new ATOM 214 N PHE B 14 -0.937 -2.505 -0.129 1.00 0.00 N ATOM 215 CA PHE B 14 -0.753 -2.194 1.292 1.00 0.00 C ATOM 216 C PHE B 14 -0.664 -0.698 1.532 1.00 0.00 C ATOM 217 O PHE B 14 -1.443 -0.144 2.299 1.00 0.00 O ATOM 218 CB PHE B 14 0.485 -2.900 1.832 1.00 0.00 C ATOM 219 CG PHE B 14 0.174 -4.188 2.531 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.218 -5.306 1.813 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.275 -4.282 3.908 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.504 -6.495 2.456 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.009 -5.468 4.559 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.399 -6.576 3.832 1.00 0.00 C ATOM 0 H PHE B 14 -0.190 -3.068 -0.536 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.629 -2.559 1.829 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.170 -3.098 1.008 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.002 -2.235 2.524 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.301 -5.247 0.738 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.579 -3.419 4.481 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.809 -7.359 1.885 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.074 -5.528 5.634 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.621 -7.504 4.338 1.00 0.00 H new ATOM 234 N GLN B 15 0.259 -0.038 0.855 1.00 0.00 N ATOM 235 CA GLN B 15 0.392 1.403 0.985 1.00 0.00 C ATOM 236 C GLN B 15 -0.593 2.077 0.028 1.00 0.00 C ATOM 237 O GLN B 15 -0.409 3.224 -0.382 1.00 0.00 O ATOM 238 CB GLN B 15 1.836 1.829 0.696 1.00 0.00 C ATOM 239 CG GLN B 15 2.769 1.786 1.906 1.00 0.00 C ATOM 240 CD GLN B 15 2.201 1.041 3.102 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.007 1.617 4.170 1.00 0.00 O ATOM 242 NE2 GLN B 15 1.938 -0.246 2.929 1.00 0.00 N ATOM 0 H GLN B 15 0.923 -0.472 0.214 1.00 0.00 H new ATOM 0 HA GLN B 15 0.159 1.711 2.004 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.242 1.183 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.828 2.843 0.296 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.707 1.316 1.611 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.004 2.807 2.206 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.114 -0.686 2.026 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.560 -0.797 3.699 1.00 0.00 H new ATOM 251 N ASN B 16 -1.645 1.324 -0.320 1.00 0.00 N ATOM 252 CA ASN B 16 -2.690 1.780 -1.222 1.00 0.00 C ATOM 253 C ASN B 16 -4.088 1.491 -0.663 1.00 0.00 C ATOM 254 O ASN B 16 -5.067 2.015 -1.154 1.00 0.00 O ATOM 255 CB ASN B 16 -2.531 1.078 -2.561 1.00 0.00 C ATOM 256 CG ASN B 16 -2.915 1.964 -3.728 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.354 3.168 -3.768 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -3.707 1.573 -4.586 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.788 0.375 0.024 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.591 2.859 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.496 0.756 -2.678 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.148 0.179 -2.572 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.115 0.641 -4.517 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.955 2.182 -5.366 1.00 0.00 H new ATOM 265 N ARG B 17 -4.190 0.612 0.331 1.00 0.00 N ATOM 266 CA ARG B 17 -5.496 0.230 0.882 1.00 0.00 C ATOM 267 C ARG B 17 -6.413 -0.176 -0.259 1.00 0.00 C ATOM 268 O ARG B 17 -7.635 -0.074 -0.158 1.00 0.00 O ATOM 269 CB ARG B 17 -6.170 1.377 1.668 1.00 0.00 C ATOM 270 CG ARG B 17 -6.930 2.393 0.821 1.00 0.00 C ATOM 271 CD ARG B 17 -8.012 3.093 1.628 1.00 0.00 C ATOM 272 NE ARG B 17 -9.277 3.164 0.901 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.407 3.633 1.425 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.433 4.072 2.678 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.513 3.663 0.696 1.00 0.00 N ATOM 0 H ARG B 17 -3.393 0.152 0.771 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.328 -0.594 1.575 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.861 0.942 2.390 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -5.404 1.904 2.237 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -6.233 3.133 0.426 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.381 1.890 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.163 2.563 2.568 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.682 4.101 1.880 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.295 2.835 -0.064 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.584 4.051 3.244 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.302 4.430 3.075 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.498 3.327 -0.267 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.379 4.022 1.098 1.00 0.00 H new ATOM 289 N ARG B 18 -5.791 -0.532 -1.378 1.00 0.00 N ATOM 290 CA ARG B 18 -6.493 -0.834 -2.605 1.00 0.00 C ATOM 291 C ARG B 18 -6.462 0.449 -3.434 1.00 0.00 C ATOM 292 O ARG B 18 -6.319 0.414 -4.655 1.00 0.00 O ATOM 293 CB ARG B 18 -7.939 -1.288 -2.361 1.00 0.00 C ATOM 294 CG ARG B 18 -8.524 -2.097 -3.508 1.00 0.00 C ATOM 295 CD ARG B 18 -9.682 -1.373 -4.176 1.00 0.00 C ATOM 296 NE ARG B 18 -10.878 -1.358 -3.335 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.257 -0.320 -2.589 1.00 0.00 C ATOM 298 NH1 ARG B 18 -10.542 0.798 -2.573 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.359 -0.402 -1.857 1.00 0.00 N ATOM 0 H ARG B 18 -4.777 -0.618 -1.452 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.011 -1.666 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.975 -1.886 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.563 -0.411 -2.191 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.747 -2.297 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.866 -3.062 -3.135 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.386 -0.349 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -9.913 -1.857 -5.125 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.460 -2.196 -3.318 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.694 0.869 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.841 1.586 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.914 -1.257 -1.865 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -12.652 0.390 -1.285 1.00 0.00 H new HETATM 313 N NLE B 19 -6.552 1.593 -2.722 1.00 0.00 N HETATM 314 CA NLE B 19 -6.496 2.919 -3.333 1.00 0.00 C HETATM 315 C NLE B 19 -5.489 3.837 -2.604 1.00 0.00 C HETATM 316 O NLE B 19 -4.437 4.156 -3.148 1.00 0.00 O HETATM 317 CB NLE B 19 -7.882 3.567 -3.345 1.00 0.00 C HETATM 318 CG NLE B 19 -8.213 4.275 -4.649 1.00 0.00 C HETATM 319 CD NLE B 19 -8.811 3.319 -5.671 1.00 0.00 C HETATM 320 CE NLE B 19 -8.119 1.972 -5.690 1.00 0.00 C HETATM 0 HG3 NLE B 19 -8.915 5.086 -4.455 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -7.309 4.726 -5.058 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -7.066 2.107 -5.937 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.204 1.505 -4.709 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -8.588 1.332 -6.438 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -9.869 3.176 -5.452 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -8.749 3.768 -6.662 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.634 2.800 -3.157 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -7.946 4.284 -2.526 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.155 2.791 -4.360 1.00 0.00 H new HETATM 0 H NLE B 19 -5.966 1.378 -1.915 1.00 0.00 H new ATOM 332 N LYS B 20 -5.811 4.250 -1.365 1.00 0.00 N ATOM 333 CA LYS B 20 -4.907 5.110 -0.574 1.00 0.00 C ATOM 334 C LYS B 20 -3.799 4.287 0.101 1.00 0.00 C ATOM 335 O LYS B 20 -2.666 4.275 -0.372 1.00 0.00 O ATOM 336 CB LYS B 20 -5.672 5.910 0.487 1.00 0.00 C ATOM 337 CG LYS B 20 -4.772 6.564 1.539 1.00 0.00 C ATOM 338 CD LYS B 20 -3.510 7.169 0.923 1.00 0.00 C ATOM 339 CE LYS B 20 -2.425 7.417 1.961 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.967 8.038 3.202 1.00 0.00 N ATOM 0 H LYS B 20 -6.681 4.006 -0.892 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.450 5.810 -1.273 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.258 6.685 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.378 5.248 0.988 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.330 7.343 2.059 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -4.490 5.822 2.286 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.127 6.500 0.153 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.762 8.109 0.432 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.940 6.473 2.211 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -1.659 8.066 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -2.189 8.220 3.867 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.437 8.935 2.965 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -3.654 7.393 3.641 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.328 5.002 4.460 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.904 3.813 3.891 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.397 2.811 4.695 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.302 2.963 6.065 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.724 4.159 6.655 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.651 4.340 8.040 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.056 5.539 8.594 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.543 6.556 7.797 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.631 6.400 6.427 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.227 5.196 5.841 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.956 3.611 2.404 1.00 0.00 C HETATM 365 CA NAL B 21 -3.135 2.781 1.918 1.00 0.00 C HETATM 366 C NAL B 21 -3.737 1.984 3.071 1.00 0.00 C HETATM 367 N NAL B 21 -4.123 3.608 1.212 1.00 0.00 N HETATM 368 O NAL B 21 -4.350 2.539 3.984 1.00 0.00 O HETATM 0 HA NAL B 21 -2.775 2.059 1.185 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.991 4.587 1.919 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.032 3.129 2.084 1.00 0.00 H new HETATM 0 H8 NAL B 21 -3.013 7.211 5.806 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.862 7.493 8.254 1.00 0.00 H new HETATM 0 H6 NAL B 21 -1.990 5.684 9.672 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.277 3.540 8.678 1.00 0.00 H new HETATM 0 H4 NAL B 21 -0.902 2.158 6.681 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.064 1.879 4.238 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.742 5.789 3.830 1.00 0.00 H new ATOM 380 N LYS B 22 -3.540 0.668 3.012 1.00 0.00 N ATOM 381 CA LYS B 22 -4.038 -0.245 4.027 1.00 0.00 C ATOM 382 C LYS B 22 -3.649 -1.690 3.691 1.00 0.00 C ATOM 383 O LYS B 22 -2.621 -2.185 4.154 1.00 0.00 O ATOM 384 CB LYS B 22 -5.558 -0.118 4.153 1.00 0.00 C ATOM 385 CG LYS B 22 -6.174 -1.051 5.182 1.00 0.00 C ATOM 386 CD LYS B 22 -7.631 -1.351 4.862 1.00 0.00 C ATOM 387 CE LYS B 22 -7.791 -1.959 3.475 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.070 -2.709 3.341 1.00 0.00 N ATOM 0 H LYS B 22 -3.030 0.209 2.257 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.584 0.019 4.982 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.806 0.910 4.416 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.010 -0.316 3.181 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.609 -1.982 5.215 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.103 -0.600 6.172 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.033 -2.036 5.608 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.214 -0.432 4.926 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.754 -1.168 2.726 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.955 -2.629 3.274 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.140 -3.107 2.383 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.095 -3.480 4.039 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.869 -2.065 3.508 1.00 0.00 H new ATOM 402 N LYS B 23 -4.473 -2.361 2.885 1.00 0.00 N ATOM 403 CA LYS B 23 -4.212 -3.742 2.491 1.00 0.00 C ATOM 404 C LYS B 23 -3.671 -3.813 1.067 1.00 0.00 C ATOM 405 O LYS B 23 -2.556 -4.278 0.835 1.00 0.00 O ATOM 406 CB LYS B 23 -5.493 -4.569 2.593 1.00 0.00 C ATOM 407 CG LYS B 23 -5.907 -4.871 4.024 1.00 0.00 C ATOM 408 CD LYS B 23 -4.786 -5.548 4.797 1.00 0.00 C ATOM 409 CE LYS B 23 -5.270 -6.074 6.139 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.758 -5.256 7.274 1.00 0.00 N ATOM 0 H LYS B 23 -5.328 -1.967 2.493 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.461 -4.148 3.168 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.302 -4.035 2.094 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.353 -5.508 2.058 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.189 -3.945 4.526 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.788 -5.513 4.021 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -4.382 -6.371 4.207 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -3.973 -4.840 4.955 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.360 -6.077 6.156 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -4.947 -7.108 6.262 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -5.111 -5.647 8.171 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -3.718 -5.274 7.273 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.087 -4.275 7.171 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.472 -3.356 0.111 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.623 7.502 -0.523 1.00 0.00 N HETATM 429 CA ABU A 1 10.242 6.406 0.273 1.00 0.00 C HETATM 430 CB ABU A 1 9.250 5.368 0.750 1.00 0.00 C HETATM 431 CG ABU A 1 9.473 5.086 2.238 1.00 0.00 C HETATM 432 CD ABU A 1 8.952 3.723 2.661 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.719 2.910 3.174 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.232 5.721 0.586 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.365 4.449 0.175 1.00 0.00 H new HETATM 0 HG1 ABU A 1 8.757 4.338 2.578 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.486 4.714 2.390 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.335 6.005 2.807 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.601 4.855 2.473 1.00 0.00 C HETATM 444 O2 ACA A 7 0.399 4.947 2.227 1.00 0.00 O HETATM 445 C2 ACA A 7 2.108 5.005 3.889 1.00 0.00 C HETATM 446 C3 ACA A 7 1.124 4.474 4.919 1.00 0.00 C HETATM 447 C4 ACA A 7 1.546 4.818 6.345 1.00 0.00 C HETATM 448 C5 ACA A 7 3.038 4.596 6.579 1.00 0.00 C HETATM 449 C6 ACA A 7 3.295 3.774 7.810 1.00 0.00 C HETATM 450 N6 ACA A 7 2.853 2.383 7.714 1.00 0.00 N HETATM 0 HN61 ACA A 7 2.411 2.046 6.859 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.364 3.788 8.024 1.00 0.00 H new HETATM 0 H61 ACA A 7 2.794 4.244 8.656 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.471 4.097 5.712 1.00 0.00 H new HETATM 0 H51 ACA A 7 3.538 5.560 6.675 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.299 5.859 6.553 1.00 0.00 H new HETATM 0 H41 ACA A 7 0.976 4.209 7.047 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.135 4.889 4.724 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.041 3.392 4.817 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.056 4.476 3.990 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.307 6.057 4.091 1.00 0.00 H new