USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 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 NoAdj-H: A 7 ACAHN61 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN :FLIP amide:sc=-0.00507 F(o=-0.62,f=-0.0051) USER MOD Single : B 11 LYS NZ :NH3+ -153:sc= -0.437 (180deg=-1.27!) USER MOD Single : B 15 GLN : amide:sc= -11.3! C(o=-11!,f=-24!) USER MOD Single : B 16 ASN :FLIP amide:sc= -6.01! C(o=-8.4!,f=-6!) USER MOD Single : B 20 LYS NZ :NH3+ -149:sc= -0.386 (180deg=-1.88!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 144:sc= 0.156 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.980 3.462 2.537 1.00 0.00 N ATOM 2 CA PRO A 2 7.422 2.433 3.400 1.00 0.00 C ATOM 3 C PRO A 2 6.501 1.450 2.661 1.00 0.00 C ATOM 4 O PRO A 2 5.365 1.229 3.080 1.00 0.00 O ATOM 5 CB PRO A 2 6.597 3.292 4.348 1.00 0.00 C ATOM 6 CG PRO A 2 6.108 4.433 3.498 1.00 0.00 C ATOM 7 CD PRO A 2 6.947 4.450 2.235 1.00 0.00 C ATOM 0 HA PRO A 2 8.183 1.798 3.854 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.766 2.729 4.772 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.198 3.650 5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.053 4.306 3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.201 5.378 4.033 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.365 4.174 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.370 5.435 2.041 1.00 0.00 H new ATOM 15 N PRO A 3 6.972 0.845 1.558 1.00 0.00 N ATOM 16 CA PRO A 3 6.177 -0.115 0.774 1.00 0.00 C ATOM 17 C PRO A 3 5.857 -1.374 1.560 1.00 0.00 C ATOM 18 O PRO A 3 6.760 -2.065 2.027 1.00 0.00 O ATOM 19 CB PRO A 3 7.087 -0.445 -0.412 1.00 0.00 C ATOM 20 CG PRO A 3 8.463 -0.121 0.057 1.00 0.00 C ATOM 21 CD PRO A 3 8.310 1.042 0.990 1.00 0.00 C ATOM 0 HA PRO A 3 5.210 0.296 0.486 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.003 -1.495 -0.694 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.820 0.143 -1.290 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.915 -0.973 0.565 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.113 0.132 -0.781 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.079 1.042 1.763 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.387 1.993 0.463 1.00 0.00 H new ATOM 29 N ILE A 4 4.560 -1.662 1.717 1.00 0.00 N ATOM 30 CA ILE A 4 4.114 -2.835 2.470 1.00 0.00 C ATOM 31 C ILE A 4 4.975 -3.014 3.717 1.00 0.00 C ATOM 32 O ILE A 4 5.232 -4.131 4.164 1.00 0.00 O ATOM 33 CB ILE A 4 4.171 -4.121 1.613 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.427 -5.251 2.318 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.612 -4.532 1.327 1.00 0.00 C ATOM 36 CD1 ILE A 4 2.763 -6.224 1.371 1.00 0.00 C ATOM 0 H ILE A 4 3.803 -1.098 1.332 1.00 0.00 H new ATOM 0 HA ILE A 4 3.076 -2.666 2.758 1.00 0.00 H new ATOM 0 HB ILE A 4 3.687 -3.915 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.127 -5.795 2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.670 -4.822 2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.619 -5.439 0.723 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.118 -3.732 0.786 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.131 -4.719 2.267 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.254 -6.999 1.944 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.038 -5.694 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.518 -6.682 0.732 1.00 0.00 H new ATOM 48 N LEU A 5 5.440 -1.888 4.242 1.00 0.00 N ATOM 49 CA LEU A 5 6.305 -1.871 5.403 1.00 0.00 C ATOM 50 C LEU A 5 5.540 -1.491 6.651 1.00 0.00 C ATOM 51 O LEU A 5 6.076 -0.854 7.559 1.00 0.00 O ATOM 52 CB LEU A 5 7.449 -0.893 5.148 1.00 0.00 C ATOM 53 CG LEU A 5 8.483 -1.356 4.115 1.00 0.00 C ATOM 54 CD1 LEU A 5 9.872 -0.876 4.501 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.460 -2.873 3.976 1.00 0.00 C ATOM 0 H LEU A 5 5.225 -0.963 3.871 1.00 0.00 H new ATOM 0 HA LEU A 5 6.707 -2.871 5.566 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.028 0.056 4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.961 -0.703 6.091 1.00 0.00 H new ATOM 0 HG LEU A 5 8.224 -0.920 3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.593 -1.214 3.757 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.881 0.213 4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.139 -1.283 5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.201 -3.182 3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.693 -3.330 4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.470 -3.194 3.652 1.00 0.00 H new ATOM 67 N LEU A 6 4.283 -1.896 6.688 1.00 0.00 N ATOM 68 CA LEU A 6 3.410 -1.624 7.816 1.00 0.00 C ATOM 69 C LEU A 6 3.056 -0.137 7.920 1.00 0.00 C ATOM 70 O LEU A 6 1.920 0.212 8.244 1.00 0.00 O ATOM 71 CB LEU A 6 4.045 -2.106 9.127 1.00 0.00 C ATOM 72 CG LEU A 6 3.568 -3.474 9.613 1.00 0.00 C ATOM 73 CD1 LEU A 6 2.081 -3.440 9.929 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.871 -4.544 8.575 1.00 0.00 C ATOM 0 H LEU A 6 3.838 -2.423 5.936 1.00 0.00 H new ATOM 0 HA LEU A 6 2.486 -2.177 7.645 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.127 -2.140 8.998 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.840 -1.370 9.904 1.00 0.00 H new ATOM 0 HG LEU A 6 4.107 -3.721 10.528 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.760 -4.423 10.273 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.892 -2.702 10.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.524 -3.170 9.031 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.524 -5.512 8.938 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.360 -4.302 7.643 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.946 -4.586 8.399 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.589 4.513 1.806 1.00 0.00 N ATOM 88 CA ARG B 8 2.186 5.107 0.537 1.00 0.00 C ATOM 89 C ARG B 8 3.019 4.591 -0.637 1.00 0.00 C ATOM 90 O ARG B 8 2.509 4.477 -1.748 1.00 0.00 O ATOM 91 CB ARG B 8 2.267 6.627 0.624 1.00 0.00 C ATOM 92 CG ARG B 8 1.836 7.337 -0.650 1.00 0.00 C ATOM 93 CD ARG B 8 0.480 8.005 -0.486 1.00 0.00 C ATOM 94 NE ARG B 8 0.591 9.321 0.136 1.00 0.00 N ATOM 95 CZ ARG B 8 0.975 10.418 -0.513 1.00 0.00 C ATOM 96 NH1 ARG B 8 1.282 10.361 -1.803 1.00 0.00 N ATOM 97 NH2 ARG B 8 1.050 11.575 0.129 1.00 0.00 N ATOM 0 HA ARG B 8 1.154 4.810 0.349 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.642 6.969 1.449 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.292 6.914 0.861 1.00 0.00 H new ATOM 0 HG2 ARG B 8 2.581 8.086 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.793 6.620 -1.470 1.00 0.00 H new ATOM 0 HD2 ARG B 8 0.004 8.104 -1.462 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -0.166 7.370 0.121 1.00 0.00 H new ATOM 0 HE ARG B 8 0.361 9.405 1.126 1.00 0.00 H new ATOM 0 HH11 ARG B 8 1.224 9.473 -2.302 1.00 0.00 H new ATOM 0 HH12 ARG B 8 1.576 11.205 -2.295 1.00 0.00 H new ATOM 0 HH21 ARG B 8 0.814 11.625 1.120 1.00 0.00 H new ATOM 0 HH22 ARG B 8 1.344 12.416 -0.368 1.00 0.00 H new ATOM 111 N GLN B 9 4.290 4.268 -0.399 1.00 0.00 N ATOM 112 CA GLN B 9 5.151 3.752 -1.467 1.00 0.00 C ATOM 113 C GLN B 9 4.417 2.674 -2.247 1.00 0.00 C ATOM 114 O GLN B 9 4.071 2.863 -3.413 1.00 0.00 O ATOM 115 CB GLN B 9 6.445 3.185 -0.889 1.00 0.00 C ATOM 116 CG GLN B 9 7.288 2.430 -1.909 1.00 0.00 C ATOM 117 CD GLN B 9 8.039 3.355 -2.847 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.309 4.015 -3.739 1.00 0.00 O flip ATOM 119 NE2 GLN B 9 9.262 3.476 -2.770 1.00 0.00 N flip ATOM 0 H GLN B 9 4.743 4.352 0.511 1.00 0.00 H new ATOM 0 HA GLN B 9 5.402 4.574 -2.137 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.036 4.001 -0.474 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.202 2.516 -0.064 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.001 1.793 -1.385 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.643 1.773 -2.492 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.783 2.949 -2.069 1.00 0.00 H new ATOM 0 HE22 GLN B 9 9.754 4.103 -3.407 1.00 0.00 H new ATOM 128 N ILE B 10 4.142 1.563 -1.580 1.00 0.00 N ATOM 129 CA ILE B 10 3.400 0.478 -2.193 1.00 0.00 C ATOM 130 C ILE B 10 1.933 0.893 -2.275 1.00 0.00 C ATOM 131 O ILE B 10 1.032 0.193 -1.818 1.00 0.00 O ATOM 132 CB ILE B 10 3.613 -0.867 -1.422 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.743 -1.660 -2.074 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.363 -1.739 -1.391 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.140 -2.887 -1.284 1.00 0.00 C ATOM 0 H ILE B 10 4.423 1.392 -0.614 1.00 0.00 H new ATOM 0 HA ILE B 10 3.767 0.290 -3.202 1.00 0.00 H new ATOM 0 HB ILE B 10 3.860 -0.602 -0.394 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.435 -1.963 -3.075 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.613 -1.013 -2.190 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.573 -2.657 -0.843 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.555 -1.199 -0.898 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.066 -1.985 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.947 -3.407 -1.800 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.477 -2.587 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.282 -3.553 -1.190 1.00 0.00 H new ATOM 147 N LYS B 11 1.694 2.056 -2.890 1.00 0.00 N ATOM 148 CA LYS B 11 0.340 2.546 -3.058 1.00 0.00 C ATOM 149 C LYS B 11 -0.293 1.811 -4.209 1.00 0.00 C ATOM 150 O LYS B 11 -0.898 2.388 -5.113 1.00 0.00 O ATOM 151 CB LYS B 11 0.286 4.057 -3.266 1.00 0.00 C ATOM 152 CG LYS B 11 1.295 4.595 -4.258 1.00 0.00 C ATOM 153 CD LYS B 11 1.147 6.098 -4.398 1.00 0.00 C ATOM 154 CE LYS B 11 2.403 6.745 -4.962 1.00 0.00 C ATOM 155 NZ LYS B 11 3.647 6.132 -4.421 1.00 0.00 N ATOM 0 H LYS B 11 2.418 2.663 -3.273 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.218 2.355 -2.141 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.715 4.328 -3.603 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.443 4.548 -2.306 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.305 4.352 -3.928 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.153 4.117 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.301 6.320 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS B 11 0.922 6.532 -3.424 1.00 0.00 H new ATOM 0 HE2 LYS B 11 2.399 6.655 -6.048 1.00 0.00 H new ATOM 0 HE3 LYS B 11 2.395 7.810 -4.731 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 4.416 6.832 -4.441 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.484 5.824 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 3.911 5.311 -5.003 1.00 0.00 H new ATOM 169 N ILE B 12 -0.143 0.504 -4.126 1.00 0.00 N ATOM 170 CA ILE B 12 -0.675 -0.419 -5.083 1.00 0.00 C ATOM 171 C ILE B 12 -1.615 -1.375 -4.344 1.00 0.00 C ATOM 172 O ILE B 12 -2.589 -1.870 -4.911 1.00 0.00 O ATOM 173 CB ILE B 12 0.454 -1.215 -5.781 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.833 -0.579 -5.525 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.184 -1.320 -7.274 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.941 0.874 -5.945 1.00 0.00 C ATOM 0 H ILE B 12 0.367 0.052 -3.367 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.214 0.128 -5.857 1.00 0.00 H new ATOM 0 HB ILE B 12 0.467 -2.218 -5.355 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.063 -0.655 -4.462 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.590 -1.155 -6.057 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.987 -1.883 -7.750 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.764 -1.832 -7.437 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.135 -0.321 -7.706 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.944 1.242 -5.729 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.746 0.959 -7.014 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.211 1.467 -5.394 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.611 -4.392 -3.175 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.717 -4.184 -3.500 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.101 -4.168 -4.829 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.187 -4.356 -5.847 1.00 0.00 C HETATM 192 C4A NAL B 13 1.159 -4.568 -5.534 1.00 0.00 C HETATM 193 C5 NAL B 13 2.107 -4.772 -6.541 1.00 0.00 C HETATM 194 C6 NAL B 13 3.434 -4.957 -6.204 1.00 0.00 C HETATM 195 C7 NAL B 13 3.832 -4.951 -4.881 1.00 0.00 C HETATM 196 C8 NAL B 13 2.915 -4.755 -3.867 1.00 0.00 C HETATM 197 C8A NAL B 13 1.566 -4.567 -4.183 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.737 -3.955 -2.416 1.00 0.00 C HETATM 199 CA NAL B 13 -2.121 -2.488 -2.209 1.00 0.00 C HETATM 200 C NAL B 13 -1.988 -2.122 -0.721 1.00 0.00 C HETATM 201 N NAL B 13 -1.312 -1.612 -3.055 1.00 0.00 N HETATM 202 O NAL B 13 -2.844 -1.433 -0.171 1.00 0.00 O HETATM 0 HA NAL B 13 -3.160 -2.346 -2.505 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.636 -4.523 -2.654 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.348 -4.352 -1.478 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.241 -4.747 -2.827 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.883 -5.103 -4.634 1.00 0.00 H new HETATM 0 H6 NAL B 13 4.174 -5.109 -6.990 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.801 -4.785 -7.587 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.513 -4.339 -6.887 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.149 -4.003 -5.078 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.915 -4.420 -2.129 1.00 0.00 H new ATOM 214 N PHE B 14 -0.920 -2.600 -0.072 1.00 0.00 N ATOM 215 CA PHE B 14 -0.697 -2.332 1.355 1.00 0.00 C ATOM 216 C PHE B 14 -0.614 -0.851 1.640 1.00 0.00 C ATOM 217 O PHE B 14 -1.334 -0.330 2.486 1.00 0.00 O ATOM 218 CB PHE B 14 0.566 -3.034 1.845 1.00 0.00 C ATOM 219 CG PHE B 14 0.281 -4.339 2.520 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.221 -5.412 1.802 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.508 -4.490 3.877 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.487 -6.616 2.426 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.244 -5.692 4.508 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.254 -6.756 3.781 1.00 0.00 C ATOM 0 H PHE B 14 -0.198 -3.173 -0.510 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.555 -2.729 1.897 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.232 -3.206 0.999 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.094 -2.379 2.538 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.406 -5.307 0.743 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.896 -3.660 4.449 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.876 -7.446 1.856 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.427 -5.799 5.567 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.461 -7.696 4.271 1.00 0.00 H new ATOM 234 N GLN B 15 0.241 -0.174 0.913 1.00 0.00 N ATOM 235 CA GLN B 15 0.387 1.252 1.064 1.00 0.00 C ATOM 236 C GLN B 15 -0.574 1.942 0.104 1.00 0.00 C ATOM 237 O GLN B 15 -0.408 3.112 -0.240 1.00 0.00 O ATOM 238 CB GLN B 15 1.838 1.649 0.813 1.00 0.00 C ATOM 239 CG GLN B 15 2.667 1.660 2.085 1.00 0.00 C ATOM 240 CD GLN B 15 2.704 0.310 2.771 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.293 -0.697 2.201 1.00 0.00 O ATOM 242 NE2 GLN B 15 3.200 0.282 4.001 1.00 0.00 N ATOM 0 H GLN B 15 0.849 -0.591 0.208 1.00 0.00 H new ATOM 0 HA GLN B 15 0.140 1.564 2.079 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.283 0.955 0.100 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.867 2.638 0.356 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.685 1.970 1.848 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.260 2.401 2.773 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.531 1.143 4.437 1.00 0.00 H new ATOM 0 HE22 GLN B 15 3.251 -0.600 4.510 1.00 0.00 H new ATOM 251 N ASN B 16 -1.594 1.176 -0.320 1.00 0.00 N ATOM 252 CA ASN B 16 -2.614 1.651 -1.240 1.00 0.00 C ATOM 253 C ASN B 16 -4.023 1.496 -0.667 1.00 0.00 C ATOM 254 O ASN B 16 -4.949 2.108 -1.154 1.00 0.00 O ATOM 255 CB ASN B 16 -2.551 0.853 -2.533 1.00 0.00 C ATOM 256 CG ASN B 16 -3.205 1.571 -3.700 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.967 2.873 -3.811 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -3.918 0.959 -4.495 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.725 0.208 -0.027 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.416 2.709 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.509 0.647 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.040 -0.110 -2.385 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.075 -0.041 -4.373 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.352 1.452 -5.275 1.00 0.00 H new ATOM 265 N ARG B 17 -4.206 0.634 0.324 1.00 0.00 N ATOM 266 CA ARG B 17 -5.548 0.399 0.871 1.00 0.00 C ATOM 267 C ARG B 17 -6.475 -0.001 -0.267 1.00 0.00 C ATOM 268 O ARG B 17 -7.689 0.171 -0.194 1.00 0.00 O ATOM 269 CB ARG B 17 -6.114 1.664 1.533 1.00 0.00 C ATOM 270 CG ARG B 17 -7.523 1.521 2.094 1.00 0.00 C ATOM 271 CD ARG B 17 -7.917 2.745 2.907 1.00 0.00 C ATOM 272 NE ARG B 17 -8.842 2.415 3.987 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.420 3.322 4.771 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.182 4.615 4.589 1.00 0.00 N ATOM 275 NH2 ARG B 17 -10.241 2.935 5.737 1.00 0.00 N ATOM 0 H ARG B 17 -3.462 0.092 0.763 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.478 -0.387 1.623 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.446 1.963 2.341 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.111 2.472 0.801 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.230 1.381 1.277 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.579 0.631 2.721 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.022 3.205 3.325 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.377 3.483 2.250 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.058 1.432 4.150 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.553 4.918 3.845 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.628 5.306 5.193 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -10.429 1.943 5.879 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -10.684 3.630 6.338 1.00 0.00 H new ATOM 289 N ARG B 18 -5.864 -0.459 -1.356 1.00 0.00 N ATOM 290 CA ARG B 18 -6.574 -0.802 -2.573 1.00 0.00 C ATOM 291 C ARG B 18 -6.562 0.435 -3.480 1.00 0.00 C ATOM 292 O ARG B 18 -6.673 0.328 -4.700 1.00 0.00 O ATOM 293 CB ARG B 18 -8.013 -1.259 -2.300 1.00 0.00 C ATOM 294 CG ARG B 18 -8.636 -2.033 -3.452 1.00 0.00 C ATOM 295 CD ARG B 18 -9.994 -1.466 -3.837 1.00 0.00 C ATOM 296 NE ARG B 18 -11.048 -1.896 -2.922 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.670 -3.070 -3.005 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.347 -3.937 -3.957 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.620 -3.380 -2.132 1.00 0.00 N ATOM 0 H ARG B 18 -4.856 -0.602 -1.414 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.076 -1.644 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.024 -1.883 -1.406 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.628 -0.385 -2.086 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.970 -2.002 -4.314 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.745 -3.080 -3.171 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.943 -0.377 -3.845 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.244 -1.780 -4.850 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.324 -1.259 -2.175 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.618 -3.706 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.828 -4.835 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.873 -2.719 -1.398 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.097 -4.279 -2.195 1.00 0.00 H new HETATM 313 N NLE B 19 -6.386 1.618 -2.855 1.00 0.00 N HETATM 314 CA NLE B 19 -6.313 2.880 -3.583 1.00 0.00 C HETATM 315 C NLE B 19 -5.486 3.950 -2.825 1.00 0.00 C HETATM 316 O NLE B 19 -4.720 4.690 -3.442 1.00 0.00 O HETATM 317 CB NLE B 19 -7.715 3.405 -3.920 1.00 0.00 C HETATM 318 CG NLE B 19 -8.472 3.984 -2.734 1.00 0.00 C HETATM 319 CD NLE B 19 -9.716 3.171 -2.413 1.00 0.00 C HETATM 320 CE NLE B 19 -9.401 1.911 -1.640 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.818 4.010 -1.862 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.756 5.014 -2.950 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.732 1.282 -2.227 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.920 2.173 -0.698 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.324 1.368 -1.437 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.408 3.784 -1.835 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.223 2.907 -3.341 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -7.627 4.173 -4.689 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.301 2.591 -4.347 1.00 0.00 H new HETATM 0 HA NLE B 19 -5.790 2.677 -4.517 1.00 0.00 H new HETATM 0 H NLE B 19 -5.920 1.522 -1.953 1.00 0.00 H new ATOM 332 N LYS B 20 -5.619 4.007 -1.489 1.00 0.00 N ATOM 333 CA LYS B 20 -4.854 4.959 -0.662 1.00 0.00 C ATOM 334 C LYS B 20 -3.700 4.225 0.035 1.00 0.00 C ATOM 335 O LYS B 20 -2.570 4.241 -0.446 1.00 0.00 O ATOM 336 CB LYS B 20 -5.762 5.627 0.375 1.00 0.00 C ATOM 337 CG LYS B 20 -5.192 6.906 0.974 1.00 0.00 C ATOM 338 CD LYS B 20 -3.813 6.700 1.587 1.00 0.00 C ATOM 339 CE LYS B 20 -2.696 6.981 0.589 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.474 8.442 0.405 1.00 0.00 N ATOM 0 H LYS B 20 -6.249 3.406 -0.958 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.447 5.737 -1.308 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.721 5.854 -0.091 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -5.958 4.918 1.180 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.131 7.670 0.199 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.873 7.280 1.738 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.699 7.354 2.452 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.727 5.675 1.949 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.774 6.514 0.934 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.943 6.527 -0.371 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -2.146 8.624 -0.565 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.365 8.952 0.571 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.756 8.772 1.081 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.199 5.365 4.121 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.911 4.047 3.807 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.666 3.143 4.823 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.702 3.518 6.151 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.990 4.844 6.484 1.00 0.00 C HETATM 359 C5 NAL B 21 -2.045 5.253 7.820 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.311 6.575 8.119 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.536 7.495 7.113 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.492 7.115 5.786 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.224 5.782 5.457 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.830 3.598 2.370 1.00 0.00 C HETATM 365 CA NAL B 21 -3.011 2.765 1.886 1.00 0.00 C HETATM 366 C NAL B 21 -3.634 1.996 3.041 1.00 0.00 C HETATM 367 N NAL B 21 -4.005 3.554 1.152 1.00 0.00 N HETATM 368 O NAL B 21 -4.206 2.577 3.962 1.00 0.00 O HETATM 0 HA NAL B 21 -2.621 2.043 1.168 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.742 4.479 1.735 1.00 0.00 H new HETATM 0 H91 NAL B 21 -0.917 3.017 2.238 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.665 7.850 4.999 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.751 8.532 7.370 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.344 6.896 9.160 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.879 4.533 8.621 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.507 2.785 6.934 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.439 2.108 4.569 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.407 6.080 3.325 1.00 0.00 H new ATOM 380 N LYS B 22 -3.513 0.673 2.972 1.00 0.00 N ATOM 381 CA LYS B 22 -4.056 -0.203 3.990 1.00 0.00 C ATOM 382 C LYS B 22 -3.708 -1.666 3.692 1.00 0.00 C ATOM 383 O LYS B 22 -2.709 -2.185 4.191 1.00 0.00 O ATOM 384 CB LYS B 22 -5.573 -0.012 4.086 1.00 0.00 C ATOM 385 CG LYS B 22 -6.233 -0.858 5.163 1.00 0.00 C ATOM 386 CD LYS B 22 -7.687 -1.149 4.828 1.00 0.00 C ATOM 387 CE LYS B 22 -7.814 -1.941 3.536 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.146 -2.596 3.415 1.00 0.00 N ATOM 0 H LYS B 22 -3.038 0.187 2.212 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.609 0.056 4.950 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.785 1.039 4.282 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.022 -0.253 3.122 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.689 -1.796 5.275 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.175 -0.340 6.120 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.145 -1.707 5.645 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.235 -0.211 4.736 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.658 -1.277 2.686 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.032 -2.699 3.496 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.192 -3.126 2.521 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.285 -3.249 4.212 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.892 -1.871 3.427 1.00 0.00 H new ATOM 402 N LYS B 23 -4.530 -2.326 2.876 1.00 0.00 N ATOM 403 CA LYS B 23 -4.297 -3.721 2.516 1.00 0.00 C ATOM 404 C LYS B 23 -3.969 -3.850 1.032 1.00 0.00 C ATOM 405 O LYS B 23 -4.541 -3.153 0.195 1.00 0.00 O ATOM 406 CB LYS B 23 -5.525 -4.570 2.843 1.00 0.00 C ATOM 407 CG LYS B 23 -5.809 -4.687 4.333 1.00 0.00 C ATOM 408 CD LYS B 23 -4.692 -5.419 5.059 1.00 0.00 C ATOM 409 CE LYS B 23 -4.661 -6.896 4.699 1.00 0.00 C ATOM 410 NZ LYS B 23 -3.336 -7.310 4.163 1.00 0.00 N ATOM 0 H LYS B 23 -5.362 -1.915 2.453 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.448 -4.079 3.098 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.396 -4.139 2.349 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.386 -5.569 2.429 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.930 -3.692 4.760 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.750 -5.216 4.484 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.734 -4.963 4.808 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.824 -5.309 6.135 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -4.897 -7.490 5.582 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.433 -7.105 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -3.118 -8.275 4.484 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -3.360 -7.288 3.123 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -2.603 -6.657 4.506 1.00 0.00 H new HETATM 424 N NH2 B 24 -3.048 -4.750 0.709 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.523 7.103 -1.210 1.00 0.00 N HETATM 429 CA ABU A 1 10.319 6.423 -0.152 1.00 0.00 C HETATM 430 CB ABU A 1 9.820 5.036 0.183 1.00 0.00 C HETATM 431 CG ABU A 1 9.792 4.850 1.704 1.00 0.00 C HETATM 432 CD ABU A 1 9.261 3.489 2.118 1.00 0.00 C HETATM 433 OE2 ABU A 1 10.056 2.612 2.454 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.822 4.889 -0.229 1.00 0.00 H new HETATM 0 HB2 ABU A 1 10.467 4.286 -0.273 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.432 3.849 1.942 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.797 4.978 2.105 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.127 5.590 2.149 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.907 4.763 2.921 1.00 0.00 C HETATM 444 O2 ACA A 7 0.916 5.494 2.939 1.00 0.00 O HETATM 445 C2 ACA A 7 2.469 4.218 4.217 1.00 0.00 C HETATM 446 C3 ACA A 7 1.404 3.528 5.061 1.00 0.00 C HETATM 447 C4 ACA A 7 1.990 2.496 6.019 1.00 0.00 C HETATM 448 C5 ACA A 7 3.413 2.836 6.438 1.00 0.00 C HETATM 449 C6 ACA A 7 3.779 2.177 7.738 1.00 0.00 C HETATM 450 N6 ACA A 7 4.027 0.736 7.653 1.00 0.00 N HETATM 0 H62 ACA A 7 4.671 2.661 8.135 1.00 0.00 H new HETATM 0 H61 ACA A 7 2.976 2.351 8.455 1.00 0.00 H new HETATM 0 H52 ACA A 7 4.108 2.519 5.660 1.00 0.00 H new HETATM 0 H51 ACA A 7 3.516 3.917 6.536 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.360 2.428 6.906 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.979 1.515 5.544 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.856 4.278 5.632 1.00 0.00 H new HETATM 0 H31 ACA A 7 0.685 3.040 4.403 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.269 3.511 3.996 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.913 5.032 4.790 1.00 0.00 H new