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 ACAHN62 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.11) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -9.35! C(o=-9.3!,f=-15!) USER MOD Single : B 16 ASN : amide:sc= -6.11! C(o=-6.1!,f=-8.8!) USER MOD Single : B 20 LYS NZ :NH3+ -175:sc= -0.485 (180deg=-0.599) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ -160:sc= -0.268 (180deg=-0.967) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.925 3.474 2.606 1.00 0.00 N ATOM 2 CA PRO A 2 7.327 2.489 3.496 1.00 0.00 C ATOM 3 C PRO A 2 6.407 1.482 2.785 1.00 0.00 C ATOM 4 O PRO A 2 5.251 1.318 3.171 1.00 0.00 O ATOM 5 CB PRO A 2 6.496 3.400 4.392 1.00 0.00 C ATOM 6 CG PRO A 2 6.065 4.530 3.495 1.00 0.00 C ATOM 7 CD PRO A 2 6.927 4.478 2.251 1.00 0.00 C ATOM 0 HA PRO A 2 8.070 1.861 3.988 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.636 2.872 4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.081 3.766 5.236 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.011 4.433 3.235 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.181 5.488 4.002 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.353 4.188 1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.382 5.444 2.031 1.00 0.00 H new ATOM 15 N PRO A 3 6.904 0.802 1.740 1.00 0.00 N ATOM 16 CA PRO A 3 6.126 -0.186 0.964 1.00 0.00 C ATOM 17 C PRO A 3 5.783 -1.471 1.724 1.00 0.00 C ATOM 18 O PRO A 3 6.663 -2.141 2.263 1.00 0.00 O ATOM 19 CB PRO A 3 7.060 -0.517 -0.203 1.00 0.00 C ATOM 20 CG PRO A 3 8.422 -0.232 0.314 1.00 0.00 C ATOM 21 CD PRO A 3 8.264 0.956 1.215 1.00 0.00 C ATOM 0 HA PRO A 3 5.155 0.225 0.688 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.961 -1.559 -0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.833 0.092 -1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.823 -1.087 0.858 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.115 -0.019 -0.500 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.006 0.957 2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.381 1.893 0.670 1.00 0.00 H new ATOM 29 N ILE A 4 4.488 -1.814 1.718 1.00 0.00 N ATOM 30 CA ILE A 4 3.969 -3.034 2.363 1.00 0.00 C ATOM 31 C ILE A 4 4.764 -3.456 3.603 1.00 0.00 C ATOM 32 O ILE A 4 4.918 -4.647 3.873 1.00 0.00 O ATOM 33 CB ILE A 4 3.946 -4.218 1.370 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.063 -5.353 1.917 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.366 -4.703 1.081 1.00 0.00 C ATOM 36 CD1 ILE A 4 3.710 -6.725 1.896 1.00 0.00 C ATOM 0 H ILE A 4 3.766 -1.253 1.265 1.00 0.00 H new ATOM 0 HA ILE A 4 2.958 -2.781 2.683 1.00 0.00 H new ATOM 0 HB ILE A 4 3.515 -3.881 0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.782 -5.114 2.943 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.142 -5.391 1.335 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.330 -5.537 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.947 -3.889 0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.835 -5.029 2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.015 -7.461 2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.965 -6.991 0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.615 -6.710 2.503 1.00 0.00 H new ATOM 48 N LEU A 5 5.260 -2.486 4.350 1.00 0.00 N ATOM 49 CA LEU A 5 6.033 -2.767 5.555 1.00 0.00 C ATOM 50 C LEU A 5 5.184 -2.624 6.813 1.00 0.00 C ATOM 51 O LEU A 5 5.654 -2.884 7.921 1.00 0.00 O ATOM 52 CB LEU A 5 7.215 -1.811 5.644 1.00 0.00 C ATOM 53 CG LEU A 5 6.898 -0.345 5.324 1.00 0.00 C ATOM 54 CD1 LEU A 5 5.542 0.075 5.880 1.00 0.00 C ATOM 55 CD2 LEU A 5 7.975 0.548 5.898 1.00 0.00 C ATOM 0 H LEU A 5 5.143 -1.493 4.146 1.00 0.00 H new ATOM 0 HA LEU A 5 6.383 -3.797 5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.629 -1.865 6.651 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.992 -2.155 4.961 1.00 0.00 H new ATOM 0 HG LEU A 5 6.864 -0.243 4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.355 1.120 5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.761 -0.547 5.443 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.539 -0.047 6.963 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.746 1.589 5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.019 0.416 6.979 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.938 0.284 5.461 1.00 0.00 H new ATOM 67 N LEU A 6 3.943 -2.182 6.635 1.00 0.00 N ATOM 68 CA LEU A 6 3.019 -1.968 7.743 1.00 0.00 C ATOM 69 C LEU A 6 3.251 -0.599 8.371 1.00 0.00 C ATOM 70 O LEU A 6 3.394 -0.470 9.588 1.00 0.00 O ATOM 71 CB LEU A 6 3.139 -3.072 8.801 1.00 0.00 C ATOM 72 CG LEU A 6 3.177 -4.499 8.251 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.961 -5.411 9.182 1.00 0.00 C ATOM 74 CD2 LEU A 6 1.766 -5.027 8.047 1.00 0.00 C ATOM 0 H LEU A 6 3.550 -1.962 5.720 1.00 0.00 H new ATOM 0 HA LEU A 6 2.006 -2.005 7.342 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.045 -2.899 9.382 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.298 -2.987 9.489 1.00 0.00 H new ATOM 0 HG LEU A 6 3.682 -4.483 7.285 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.977 -6.421 8.773 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.982 -5.042 9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.487 -5.424 10.163 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.811 -6.043 7.655 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.237 -5.028 9.000 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.237 -4.388 7.339 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.607 4.551 1.816 1.00 0.00 N ATOM 88 CA ARG B 8 2.270 5.202 0.559 1.00 0.00 C ATOM 89 C ARG B 8 3.148 4.733 -0.610 1.00 0.00 C ATOM 90 O ARG B 8 2.759 4.873 -1.767 1.00 0.00 O ATOM 91 CB ARG B 8 2.350 6.716 0.731 1.00 0.00 C ATOM 92 CG ARG B 8 2.280 7.501 -0.571 1.00 0.00 C ATOM 93 CD ARG B 8 0.934 7.335 -1.255 1.00 0.00 C ATOM 94 NE ARG B 8 0.710 8.356 -2.274 1.00 0.00 N ATOM 95 CZ ARG B 8 1.357 8.399 -3.436 1.00 0.00 C ATOM 96 NH1 ARG B 8 2.264 7.476 -3.733 1.00 0.00 N ATOM 97 NH2 ARG B 8 1.098 9.367 -4.305 1.00 0.00 N ATOM 0 HA ARG B 8 1.250 4.917 0.302 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.536 7.039 1.380 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.281 6.963 1.240 1.00 0.00 H new ATOM 0 HG2 ARG B 8 2.458 8.557 -0.369 1.00 0.00 H new ATOM 0 HG3 ARG B 8 3.072 7.167 -1.241 1.00 0.00 H new ATOM 0 HD2 ARG B 8 0.879 6.347 -1.713 1.00 0.00 H new ATOM 0 HD3 ARG B 8 0.140 7.386 -0.510 1.00 0.00 H new ATOM 0 HE ARG B 8 0.016 9.079 -2.084 1.00 0.00 H new ATOM 0 HH11 ARG B 8 2.468 6.729 -3.069 1.00 0.00 H new ATOM 0 HH12 ARG B 8 2.757 7.514 -4.625 1.00 0.00 H new ATOM 0 HH21 ARG B 8 0.402 10.079 -4.083 1.00 0.00 H new ATOM 0 HH22 ARG B 8 1.594 9.399 -5.195 1.00 0.00 H new ATOM 111 N GLN B 9 4.318 4.165 -0.327 1.00 0.00 N ATOM 112 CA GLN B 9 5.192 3.677 -1.394 1.00 0.00 C ATOM 113 C GLN B 9 4.456 2.632 -2.212 1.00 0.00 C ATOM 114 O GLN B 9 4.115 2.866 -3.371 1.00 0.00 O ATOM 115 CB GLN B 9 6.477 3.089 -0.816 1.00 0.00 C ATOM 116 CG GLN B 9 7.320 2.335 -1.835 1.00 0.00 C ATOM 117 CD GLN B 9 8.051 3.260 -2.786 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.271 3.410 -2.710 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.308 3.890 -3.688 1.00 0.00 N ATOM 0 H GLN B 9 4.680 4.032 0.617 1.00 0.00 H new ATOM 0 HA GLN B 9 5.464 4.514 -2.037 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.074 3.895 -0.389 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.221 2.414 0.001 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.045 1.712 -1.311 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.678 1.665 -2.407 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.300 3.736 -3.716 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.745 4.528 -4.353 1.00 0.00 H new ATOM 128 N ILE B 10 4.173 1.497 -1.588 1.00 0.00 N ATOM 129 CA ILE B 10 3.423 0.445 -2.246 1.00 0.00 C ATOM 130 C ILE B 10 1.969 0.891 -2.319 1.00 0.00 C ATOM 131 O ILE B 10 1.056 0.228 -1.829 1.00 0.00 O ATOM 132 CB ILE B 10 3.603 -0.921 -1.520 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.811 -1.649 -2.109 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.373 -1.814 -1.645 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.174 -2.911 -1.362 1.00 0.00 C ATOM 0 H ILE B 10 4.452 1.285 -0.630 1.00 0.00 H new ATOM 0 HA ILE B 10 3.796 0.281 -3.257 1.00 0.00 H new ATOM 0 HB ILE B 10 3.752 -0.711 -0.461 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.604 -1.899 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.668 -0.975 -2.107 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.551 -2.753 -1.122 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.512 -1.311 -1.205 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.176 -2.017 -2.698 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.039 -3.377 -1.833 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.413 -2.665 -0.327 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.332 -3.603 -1.386 1.00 0.00 H new ATOM 147 N LYS B 11 1.768 2.043 -2.961 1.00 0.00 N ATOM 148 CA LYS B 11 0.443 2.602 -3.139 1.00 0.00 C ATOM 149 C LYS B 11 -0.249 1.843 -4.240 1.00 0.00 C ATOM 150 O LYS B 11 -0.898 2.407 -5.121 1.00 0.00 O ATOM 151 CB LYS B 11 0.523 4.089 -3.455 1.00 0.00 C ATOM 152 CG LYS B 11 1.367 4.410 -4.679 1.00 0.00 C ATOM 153 CD LYS B 11 0.515 4.931 -5.826 1.00 0.00 C ATOM 154 CE LYS B 11 0.756 6.412 -6.073 1.00 0.00 C ATOM 155 NZ LYS B 11 0.088 6.884 -7.317 1.00 0.00 N ATOM 0 H LYS B 11 2.517 2.604 -3.366 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.130 2.504 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.485 4.473 -3.609 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.936 4.613 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.120 5.153 -4.418 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.900 3.515 -4.999 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.740 4.369 -6.732 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.539 4.765 -5.602 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.388 6.986 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.828 6.599 -6.143 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 0.277 7.898 -7.449 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 0.458 6.354 -8.132 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -0.938 6.730 -7.240 1.00 0.00 H new ATOM 169 N ILE B 12 -0.085 0.538 -4.154 1.00 0.00 N ATOM 170 CA ILE B 12 -0.649 -0.392 -5.084 1.00 0.00 C ATOM 171 C ILE B 12 -1.595 -1.329 -4.329 1.00 0.00 C ATOM 172 O ILE B 12 -2.582 -1.811 -4.885 1.00 0.00 O ATOM 173 CB ILE B 12 0.467 -1.205 -5.783 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.858 -0.595 -5.520 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.200 -1.304 -7.278 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.004 0.854 -5.947 1.00 0.00 C ATOM 0 H ILE B 12 0.459 0.094 -3.414 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.201 0.150 -5.852 1.00 0.00 H new ATOM 0 HB ILE B 12 0.460 -2.210 -5.360 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.078 -0.670 -4.455 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.606 -1.191 -6.042 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.995 -1.879 -7.752 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.756 -1.800 -7.445 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.169 -0.303 -7.709 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.014 1.199 -5.724 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.820 0.938 -7.018 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.283 1.467 -5.406 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.588 -4.366 -3.192 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.741 -4.147 -3.507 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.134 -4.129 -4.832 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.230 -4.329 -5.858 1.00 0.00 C HETATM 192 C4A NAL B 13 1.116 -4.556 -5.555 1.00 0.00 C HETATM 193 C5 NAL B 13 2.053 -4.771 -6.570 1.00 0.00 C HETATM 194 C6 NAL B 13 3.380 -4.968 -6.242 1.00 0.00 C HETATM 195 C7 NAL B 13 3.791 -4.964 -4.923 1.00 0.00 C HETATM 196 C8 NAL B 13 2.883 -4.755 -3.902 1.00 0.00 C HETATM 197 C8A NAL B 13 1.533 -4.554 -4.207 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.748 -3.906 -2.415 1.00 0.00 C HETATM 199 CA NAL B 13 -2.106 -2.434 -2.198 1.00 0.00 C HETATM 200 C NAL B 13 -1.971 -2.077 -0.708 1.00 0.00 C HETATM 201 N NAL B 13 -1.285 -1.569 -3.044 1.00 0.00 N HETATM 202 O NAL B 13 -2.806 -1.357 -0.165 1.00 0.00 O HETATM 0 HA NAL B 13 -3.144 -2.272 -2.490 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.658 -4.458 -2.649 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.359 -4.314 -1.482 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.217 -4.747 -2.865 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.842 -5.127 -4.685 1.00 0.00 H new HETATM 0 H6 NAL B 13 4.112 -5.129 -7.033 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.738 -4.783 -7.614 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.564 -4.310 -6.895 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.182 -3.953 -5.074 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.901 -4.392 -2.148 1.00 0.00 H new ATOM 214 N PHE B 14 -0.928 -2.594 -0.046 1.00 0.00 N ATOM 215 CA PHE B 14 -0.715 -2.329 1.383 1.00 0.00 C ATOM 216 C PHE B 14 -0.638 -0.842 1.656 1.00 0.00 C ATOM 217 O PHE B 14 -1.370 -0.317 2.489 1.00 0.00 O ATOM 218 CB PHE B 14 0.552 -3.026 1.878 1.00 0.00 C ATOM 219 CG PHE B 14 0.285 -4.347 2.540 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.260 -5.399 1.822 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.579 -4.536 3.882 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.507 -6.617 2.429 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.334 -5.750 4.494 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.209 -6.792 3.768 1.00 0.00 C ATOM 0 H PHE B 14 -0.223 -3.194 -0.473 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.569 -2.731 1.928 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.226 -3.180 1.035 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.066 -2.372 2.582 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.495 -5.267 0.776 1.00 0.00 H new ATOM 0 HD2 PHE B 14 1.004 -3.725 4.455 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.932 -7.430 1.858 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.567 -5.884 5.540 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.401 -7.742 4.245 1.00 0.00 H new ATOM 234 N GLN B 15 0.225 -0.162 0.930 1.00 0.00 N ATOM 235 CA GLN B 15 0.361 1.273 1.068 1.00 0.00 C ATOM 236 C GLN B 15 -0.595 1.950 0.090 1.00 0.00 C ATOM 237 O GLN B 15 -0.391 3.093 -0.314 1.00 0.00 O ATOM 238 CB GLN B 15 1.815 1.681 0.822 1.00 0.00 C ATOM 239 CG GLN B 15 2.711 1.559 2.055 1.00 0.00 C ATOM 240 CD GLN B 15 2.327 0.428 2.999 1.00 0.00 C ATOM 241 OE1 GLN B 15 1.156 0.227 3.317 1.00 0.00 O ATOM 242 NE2 GLN B 15 3.323 -0.300 3.477 1.00 0.00 N ATOM 0 H GLN B 15 0.844 -0.581 0.237 1.00 0.00 H new ATOM 0 HA GLN B 15 0.102 1.589 2.078 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.226 1.062 0.024 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.838 2.712 0.469 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.740 1.410 1.728 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.684 2.500 2.604 1.00 0.00 H new ATOM 0 HE21 GLN B 15 4.282 -0.103 3.190 1.00 0.00 H new ATOM 0 HE22 GLN B 15 3.132 -1.058 4.132 1.00 0.00 H new ATOM 251 N ASN B 16 -1.652 1.203 -0.273 1.00 0.00 N ATOM 252 CA ASN B 16 -2.679 1.667 -1.196 1.00 0.00 C ATOM 253 C ASN B 16 -4.091 1.463 -0.638 1.00 0.00 C ATOM 254 O ASN B 16 -5.038 2.027 -1.144 1.00 0.00 O ATOM 255 CB ASN B 16 -2.568 0.899 -2.504 1.00 0.00 C ATOM 256 CG ASN B 16 -3.108 1.683 -3.683 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.888 2.888 -3.794 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.820 1.000 -4.572 1.00 0.00 N ATOM 0 H ASN B 16 -1.810 0.257 0.073 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.519 2.734 -1.350 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.523 0.647 -2.687 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.112 -0.042 -2.417 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.209 1.474 -5.387 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.978 0.001 -4.440 1.00 0.00 H new ATOM 265 N ARG B 17 -4.244 0.606 0.364 1.00 0.00 N ATOM 266 CA ARG B 17 -5.572 0.296 0.912 1.00 0.00 C ATOM 267 C ARG B 17 -6.502 -0.103 -0.227 1.00 0.00 C ATOM 268 O ARG B 17 -7.724 0.009 -0.118 1.00 0.00 O ATOM 269 CB ARG B 17 -6.202 1.479 1.684 1.00 0.00 C ATOM 270 CG ARG B 17 -7.113 2.396 0.867 1.00 0.00 C ATOM 271 CD ARG B 17 -8.551 2.342 1.362 1.00 0.00 C ATOM 272 NE ARG B 17 -9.343 3.459 0.856 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.477 3.879 1.413 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.958 3.275 2.493 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.132 4.905 0.889 1.00 0.00 N ATOM 0 H ARG B 17 -3.474 0.112 0.816 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.442 -0.520 1.622 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.776 1.079 2.520 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -5.398 2.081 2.108 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -6.746 3.421 0.925 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.078 2.104 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -9.007 1.403 1.050 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.561 2.354 2.452 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.007 3.947 0.026 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -10.458 2.485 2.900 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.827 3.601 2.915 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -10.767 5.373 0.059 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.001 5.227 1.316 1.00 0.00 H new ATOM 289 N ARG B 18 -5.895 -0.485 -1.345 1.00 0.00 N ATOM 290 CA ARG B 18 -6.612 -0.810 -2.562 1.00 0.00 C ATOM 291 C ARG B 18 -6.597 0.438 -3.454 1.00 0.00 C ATOM 292 O ARG B 18 -6.693 0.342 -4.677 1.00 0.00 O ATOM 293 CB ARG B 18 -8.050 -1.263 -2.291 1.00 0.00 C ATOM 294 CG ARG B 18 -8.640 -2.119 -3.400 1.00 0.00 C ATOM 295 CD ARG B 18 -10.159 -2.062 -3.401 1.00 0.00 C ATOM 296 NE ARG B 18 -10.747 -3.174 -4.145 1.00 0.00 N ATOM 297 CZ ARG B 18 -12.043 -3.481 -4.119 1.00 0.00 C ATOM 298 NH1 ARG B 18 -12.887 -2.763 -3.391 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.494 -4.509 -4.825 1.00 0.00 N ATOM 0 H ARG B 18 -4.883 -0.577 -1.428 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.121 -1.649 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.075 -1.826 -1.358 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.678 -0.383 -2.150 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.262 -1.779 -4.364 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.314 -3.152 -3.276 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.523 -2.080 -2.374 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.486 -1.119 -3.839 1.00 0.00 H new ATOM 0 HE ARG B 18 -10.129 -3.749 -4.718 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -12.545 -1.971 -2.847 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -13.878 -3.003 -3.375 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -11.849 -5.064 -5.387 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.486 -4.745 -4.806 1.00 0.00 H new HETATM 313 N NLE B 19 -6.437 1.617 -2.816 1.00 0.00 N HETATM 314 CA NLE B 19 -6.363 2.885 -3.536 1.00 0.00 C HETATM 315 C NLE B 19 -5.448 3.917 -2.832 1.00 0.00 C HETATM 316 O NLE B 19 -4.626 4.558 -3.487 1.00 0.00 O HETATM 317 CB NLE B 19 -7.760 3.473 -3.778 1.00 0.00 C HETATM 318 CG NLE B 19 -8.452 3.986 -2.524 1.00 0.00 C HETATM 319 CD NLE B 19 -9.744 3.234 -2.252 1.00 0.00 C HETATM 320 CE NLE B 19 -9.499 1.855 -1.684 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.783 3.882 -1.670 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.665 5.049 -2.634 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.911 1.269 -2.391 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.955 1.940 -0.743 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.454 1.359 -1.507 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.355 3.808 -1.555 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.312 3.147 -3.178 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -7.677 4.291 -4.493 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.387 2.710 -4.238 1.00 0.00 H new HETATM 0 HA NLE B 19 -5.910 2.664 -4.503 1.00 0.00 H new HETATM 0 H NLE B 19 -5.916 1.492 -1.948 1.00 0.00 H new ATOM 332 N LYS B 20 -5.566 4.061 -1.500 1.00 0.00 N ATOM 333 CA LYS B 20 -4.714 4.993 -0.741 1.00 0.00 C ATOM 334 C LYS B 20 -3.634 4.223 0.024 1.00 0.00 C ATOM 335 O LYS B 20 -2.470 4.237 -0.367 1.00 0.00 O ATOM 336 CB LYS B 20 -5.528 5.854 0.234 1.00 0.00 C ATOM 337 CG LYS B 20 -4.674 6.595 1.269 1.00 0.00 C ATOM 338 CD LYS B 20 -3.371 7.123 0.668 1.00 0.00 C ATOM 339 CE LYS B 20 -2.316 7.390 1.730 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.883 8.076 2.924 1.00 0.00 N ATOM 0 H LYS B 20 -6.238 3.548 -0.930 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.244 5.662 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.106 6.583 -0.335 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.243 5.218 0.756 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.246 7.426 1.681 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -4.445 5.924 2.097 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -2.985 6.400 -0.051 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.572 8.043 0.119 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.863 6.447 2.036 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -1.521 8.002 1.304 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -2.116 8.314 3.585 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.367 8.947 2.627 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -3.563 7.446 3.396 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.410 5.090 4.335 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.979 3.855 3.877 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.573 2.895 4.782 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.585 3.130 6.141 1.00 0.00 C HETATM 358 C4A NAL B 21 -2.015 4.371 6.621 1.00 0.00 C HETATM 359 C5 NAL B 21 -2.050 4.637 7.993 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.460 5.879 8.437 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.849 6.856 7.542 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.828 6.617 6.182 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.416 5.369 5.706 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.915 3.557 2.405 1.00 0.00 C HETATM 365 CA NAL B 21 -3.076 2.731 1.880 1.00 0.00 C HETATM 366 C NAL B 21 -3.724 1.959 3.020 1.00 0.00 C HETATM 367 N NAL B 21 -4.025 3.537 1.102 1.00 0.00 N HETATM 368 O NAL B 21 -4.379 2.529 3.893 1.00 0.00 O HETATM 0 HA NAL B 21 -2.691 1.997 1.172 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.878 4.499 1.858 1.00 0.00 H new HETATM 0 H91 NAL B 21 -0.985 3.029 2.194 1.00 0.00 H new HETATM 0 H8 NAL B 21 -3.131 7.397 5.484 1.00 0.00 H new HETATM 0 H7 NAL B 21 -3.176 7.827 7.913 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.477 6.090 9.506 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.755 3.869 8.708 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.262 2.354 6.835 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.234 1.927 4.413 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.745 5.846 3.625 1.00 0.00 H new ATOM 380 N LYS B 22 -3.506 0.647 3.000 1.00 0.00 N ATOM 381 CA LYS B 22 -4.032 -0.244 4.017 1.00 0.00 C ATOM 382 C LYS B 22 -3.600 -1.688 3.748 1.00 0.00 C ATOM 383 O LYS B 22 -2.613 -2.162 4.309 1.00 0.00 O ATOM 384 CB LYS B 22 -5.559 -0.140 4.077 1.00 0.00 C ATOM 385 CG LYS B 22 -6.189 -0.957 5.194 1.00 0.00 C ATOM 386 CD LYS B 22 -7.641 -1.299 4.885 1.00 0.00 C ATOM 387 CE LYS B 22 -7.776 -2.056 3.569 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.764 -3.168 3.663 1.00 0.00 N ATOM 0 H LYS B 22 -2.960 0.177 2.278 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.626 0.057 4.983 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.837 0.906 4.204 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -5.973 -0.467 3.123 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.621 -1.876 5.339 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.137 -0.399 6.129 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.053 -1.901 5.695 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.229 -0.382 4.839 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.081 -1.365 2.783 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.805 -2.458 3.281 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -8.825 -3.656 2.747 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.460 -3.841 4.395 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.697 -2.783 3.913 1.00 0.00 H new ATOM 402 N LYS B 23 -4.340 -2.382 2.883 1.00 0.00 N ATOM 403 CA LYS B 23 -4.028 -3.763 2.539 1.00 0.00 C ATOM 404 C LYS B 23 -3.613 -3.874 1.076 1.00 0.00 C ATOM 405 O LYS B 23 -2.567 -4.435 0.755 1.00 0.00 O ATOM 406 CB LYS B 23 -5.238 -4.662 2.803 1.00 0.00 C ATOM 407 CG LYS B 23 -5.689 -4.672 4.254 1.00 0.00 C ATOM 408 CD LYS B 23 -4.623 -5.254 5.169 1.00 0.00 C ATOM 409 CE LYS B 23 -4.539 -6.765 5.034 1.00 0.00 C ATOM 410 NZ LYS B 23 -5.881 -7.405 5.115 1.00 0.00 N ATOM 0 H LYS B 23 -5.161 -2.006 2.408 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.197 -4.089 3.164 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.067 -4.333 2.177 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -4.995 -5.681 2.501 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.924 -3.655 4.569 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.606 -5.254 4.346 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.656 -4.812 4.930 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.847 -4.992 6.203 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -4.072 -7.019 4.082 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -3.898 -7.165 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -5.772 -8.410 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -6.448 -6.931 5.847 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -6.362 -7.321 4.197 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.441 -3.334 0.188 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.708 7.375 -0.827 1.00 0.00 N HETATM 429 CA ABU A 1 10.400 6.274 -0.098 1.00 0.00 C HETATM 430 CB ABU A 1 9.469 5.171 0.356 1.00 0.00 C HETATM 431 CG ABU A 1 9.758 4.822 1.819 1.00 0.00 C HETATM 432 CD ABU A 1 9.216 3.459 2.217 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.993 2.586 2.602 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.432 5.489 0.246 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.601 4.289 -0.271 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.086 4.027 2.143 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.790 4.486 1.916 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.604 5.704 2.441 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.829 4.702 2.885 1.00 0.00 C HETATM 444 O2 ACA A 7 0.803 5.384 2.870 1.00 0.00 O HETATM 445 C2 ACA A 7 2.485 4.337 4.202 1.00 0.00 C HETATM 446 C3 ACA A 7 1.594 3.469 5.073 1.00 0.00 C HETATM 447 C4 ACA A 7 2.399 2.416 5.816 1.00 0.00 C HETATM 448 C5 ACA A 7 2.707 2.842 7.246 1.00 0.00 C HETATM 449 C6 ACA A 7 3.499 1.793 7.985 1.00 0.00 C HETATM 450 N6 ACA A 7 3.285 0.420 7.520 1.00 0.00 N HETATM 0 HN61 ACA A 7 2.640 0.237 6.752 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.559 2.030 7.898 1.00 0.00 H new HETATM 0 H61 ACA A 7 3.247 1.846 9.044 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.266 3.778 7.234 1.00 0.00 H new HETATM 0 H51 ACA A 7 1.775 3.034 7.777 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.845 1.477 5.828 1.00 0.00 H new HETATM 0 H41 ACA A 7 3.332 2.229 5.284 1.00 0.00 H new HETATM 0 H32 ACA A 7 1.062 4.095 5.790 1.00 0.00 H new HETATM 0 H31 ACA A 7 0.840 2.983 4.454 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.419 3.811 4.006 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.740 5.249 4.743 1.00 0.00 H new