USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (39 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: A 3 DHA H2 : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 12 DAL HB1 : A 12 DAL CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DAL H2 : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 12 DAL H : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 20 DBB HB3 : A 20 DBB CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 20 DBB H1 : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 20 DBB H : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 25 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 28 DBU H2 : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DBU H : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD Single : A 1 2OP OHN : rot 10:sc= 0.173 USER MOD Single : A 6 LYS NZ :NH3+ -168:sc=-0.00484 (180deg=-0.188) USER MOD Single : A 10 LYS NZ :NH3+ -146:sc= -0.685 (180deg=-2.17!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -0.0329 F(o=-0.58,f=-0.033) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 -10.581 -18.177 13.188 1.00 10.75 C HETATM 2 O 2OP A 1 -10.699 -17.155 13.866 1.00 10.89 O HETATM 3 CB 2OP A 1 -9.380 -18.405 11.000 1.00 11.39 C HETATM 4 OHN 2OP A 1 -11.168 -16.810 11.297 1.00 11.41 O HETATM 5 CA 2OP A 1 -10.714 -18.113 11.671 1.00 11.16 C HETATM 0 HHN 2OP A 1 -11.140 -16.217 12.077 1.00 11.41 H new HETATM 0 HB3 2OP A 1 -8.643 -17.668 11.320 1.00 11.39 H new HETATM 0 HB2 2OP A 1 -9.042 -19.402 11.281 1.00 11.39 H new HETATM 0 HB1 2OP A 1 -9.498 -18.354 9.918 1.00 11.39 H new HETATM 0 HA 2OP A 1 -11.432 -18.866 11.346 1.00 11.16 H new ATOM 11 N ALA A 2 -10.349 -19.374 13.704 1.00 10.47 N ATOM 12 CA ALA A 2 -10.166 -19.580 15.132 1.00 10.32 C ATOM 13 C ALA A 2 -9.245 -20.768 15.374 1.00 9.54 C ATOM 14 O ALA A 2 -9.609 -21.911 15.097 1.00 9.39 O ATOM 15 CB ALA A 2 -11.508 -19.796 15.811 1.00 10.73 C ATOM 0 H ALA A 2 -10.283 -20.226 13.148 1.00 10.47 H new ATOM 0 HA ALA A 2 -9.705 -18.690 15.561 1.00 10.32 H new ATOM 0 HB1 ALA A 2 -11.355 -19.949 16.879 1.00 10.73 H new ATOM 0 HB2 ALA A 2 -12.139 -18.921 15.656 1.00 10.73 H new ATOM 0 HB3 ALA A 2 -11.994 -20.674 15.385 1.00 10.73 H new HETATM 21 N DHA A 3 -8.048 -20.487 15.883 1.00 9.30 N HETATM 22 CA DHA A 3 -7.142 -21.497 16.075 1.00 8.83 C HETATM 23 CB DHA A 3 -6.821 -21.882 17.316 1.00 9.43 C HETATM 24 C DHA A 3 -6.502 -22.186 14.880 1.00 7.89 C HETATM 25 O DHA A 3 -5.493 -21.718 14.347 1.00 7.61 O HETATM 0 HB2 DHA A 3 -6.100 -22.685 17.468 1.00 9.43 H new HETATM 0 HB1 DHA A 3 -7.280 -21.392 18.175 1.00 9.43 H new ATOM 29 N ILE A 4 -7.097 -23.289 14.450 1.00 7.68 N ATOM 30 CA ILE A 4 -6.652 -23.978 13.249 1.00 7.07 C ATOM 31 C ILE A 4 -7.100 -23.193 12.018 1.00 6.34 C ATOM 32 O ILE A 4 -8.283 -22.892 11.845 1.00 6.50 O ATOM 33 CB ILE A 4 -7.183 -25.434 13.198 1.00 7.70 C ATOM 34 CG1 ILE A 4 -6.728 -26.126 11.911 1.00 8.23 C ATOM 35 CG2 ILE A 4 -8.700 -25.464 13.325 1.00 8.17 C ATOM 36 CD1 ILE A 4 -7.090 -27.593 11.848 1.00 9.02 C ATOM 0 H ILE A 4 -7.891 -23.727 14.917 1.00 7.68 H new ATOM 0 HA ILE A 4 -5.564 -24.034 13.264 1.00 7.07 H new ATOM 0 HB ILE A 4 -6.766 -25.980 14.045 1.00 7.70 H new ATOM 0 HG12 ILE A 4 -7.173 -25.614 11.057 1.00 8.23 H new ATOM 0 HG13 ILE A 4 -5.647 -26.023 11.817 1.00 8.23 H new ATOM 0 HG21 ILE A 4 -9.048 -26.496 13.286 1.00 8.17 H new ATOM 0 HG22 ILE A 4 -8.995 -25.017 14.275 1.00 8.17 H new ATOM 0 HG23 ILE A 4 -9.145 -24.900 12.505 1.00 8.17 H new ATOM 0 HD11 ILE A 4 -6.735 -28.015 10.908 1.00 9.02 H new ATOM 0 HD12 ILE A 4 -6.623 -28.119 12.681 1.00 9.02 H new ATOM 0 HD13 ILE A 4 -8.173 -27.704 11.910 1.00 9.02 H new ATOM 48 N VAL A 5 -6.147 -22.831 11.180 1.00 5.86 N ATOM 49 CA VAL A 5 -6.428 -21.962 10.043 1.00 5.39 C ATOM 50 C VAL A 5 -6.251 -22.690 8.714 1.00 4.84 C ATOM 51 O VAL A 5 -5.488 -23.654 8.620 1.00 5.05 O ATOM 52 CB VAL A 5 -5.521 -20.712 10.054 1.00 5.80 C ATOM 53 CG1 VAL A 5 -5.890 -19.798 11.210 1.00 6.13 C ATOM 54 CG2 VAL A 5 -4.052 -21.110 10.144 1.00 6.12 C ATOM 0 H VAL A 5 -5.173 -23.122 11.261 1.00 5.86 H new ATOM 0 HA VAL A 5 -7.469 -21.656 10.141 1.00 5.39 H new ATOM 0 HB VAL A 5 -5.674 -20.173 9.119 1.00 5.80 H new ATOM 0 HG11 VAL A 5 -5.241 -18.922 11.203 1.00 6.13 H new ATOM 0 HG12 VAL A 5 -6.928 -19.481 11.107 1.00 6.13 H new ATOM 0 HG13 VAL A 5 -5.766 -20.334 12.151 1.00 6.13 H new ATOM 0 HG21 VAL A 5 -3.432 -20.214 10.150 1.00 6.12 H new ATOM 0 HG22 VAL A 5 -3.883 -21.674 11.061 1.00 6.12 H new ATOM 0 HG23 VAL A 5 -3.789 -21.727 9.285 1.00 6.12 H new ATOM 64 N LYS A 6 -6.979 -22.234 7.707 1.00 4.59 N ATOM 65 CA LYS A 6 -6.845 -22.754 6.356 1.00 4.51 C ATOM 66 C LYS A 6 -6.156 -21.731 5.457 1.00 4.14 C ATOM 67 O LYS A 6 -6.346 -20.522 5.623 1.00 4.24 O ATOM 68 CB LYS A 6 -8.218 -23.103 5.766 1.00 4.97 C ATOM 69 CG LYS A 6 -8.866 -24.337 6.369 1.00 5.35 C ATOM 70 CD LYS A 6 -8.110 -25.602 6.006 1.00 5.83 C ATOM 71 CE LYS A 6 -8.789 -26.840 6.566 1.00 6.35 C ATOM 72 NZ LYS A 6 -8.878 -26.801 8.051 1.00 7.12 N ATOM 0 H LYS A 6 -7.677 -21.496 7.803 1.00 4.59 H new ATOM 0 HA LYS A 6 -6.240 -23.659 6.406 1.00 4.51 H new ATOM 0 HB2 LYS A 6 -8.886 -22.253 5.904 1.00 4.97 H new ATOM 0 HB3 LYS A 6 -8.111 -23.252 4.692 1.00 4.97 H new ATOM 0 HG2 LYS A 6 -8.905 -24.235 7.453 1.00 5.35 H new ATOM 0 HG3 LYS A 6 -9.895 -24.415 6.019 1.00 5.35 H new ATOM 0 HD2 LYS A 6 -8.038 -25.685 4.922 1.00 5.83 H new ATOM 0 HD3 LYS A 6 -7.091 -25.540 6.389 1.00 5.83 H new ATOM 0 HE2 LYS A 6 -9.790 -26.927 6.145 1.00 6.35 H new ATOM 0 HE3 LYS A 6 -8.236 -27.728 6.259 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 -9.157 -27.738 8.407 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 -7.952 -26.542 8.448 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -9.587 -26.097 8.338 1.00 7.12 H new HETATM 86 N DBU A 7 -5.353 -22.223 4.528 1.00 4.16 N HETATM 87 CA DBU A 7 -4.773 -21.386 3.606 1.00 4.09 C HETATM 88 CB DBU A 7 -5.228 -21.379 2.348 1.00 4.81 C HETATM 89 CG DBU A 7 -6.362 -22.290 1.984 1.00 5.68 C HETATM 90 C DBU A 7 -3.621 -20.462 3.991 1.00 3.54 C HETATM 91 O DBU A 7 -2.470 -20.698 3.613 1.00 3.86 O HETATM 0 HG3 DBU A 7 -6.070 -23.325 2.165 1.00 5.68 H new HETATM 0 HG2 DBU A 7 -7.233 -22.047 2.592 1.00 5.68 H new HETATM 0 HG1 DBU A 7 -6.608 -22.161 0.930 1.00 5.68 H new HETATM 0 HB DBU A 7 -4.782 -20.723 1.601 1.00 4.81 H new HETATM 97 N DBU A 8 -3.938 -19.429 4.758 1.00 3.20 N HETATM 98 CA DBU A 8 -2.999 -18.475 5.034 1.00 3.28 C HETATM 99 CB DBU A 8 -2.377 -18.454 6.228 1.00 4.07 C HETATM 100 CG DBU A 8 -2.723 -19.492 7.241 1.00 4.67 C HETATM 101 C DBU A 8 -2.662 -17.419 3.989 1.00 3.03 C HETATM 102 O DBU A 8 -1.775 -17.610 3.150 1.00 3.43 O HETATM 0 HG3 DBU A 8 -3.783 -19.424 7.484 1.00 4.67 H new HETATM 0 HG2 DBU A 8 -2.506 -20.481 6.837 1.00 4.67 H new HETATM 0 HG1 DBU A 8 -2.133 -19.331 8.143 1.00 4.67 H new HETATM 0 HB DBU A 8 -1.632 -17.690 6.451 1.00 4.07 H new ATOM 108 N ILE A 9 -3.379 -16.309 4.048 1.00 2.97 N ATOM 109 CA ILE A 9 -3.204 -15.231 3.085 1.00 3.26 C ATOM 110 C ILE A 9 -2.057 -14.334 3.522 1.00 2.87 C ATOM 111 O ILE A 9 -2.116 -13.707 4.581 1.00 3.04 O ATOM 112 CB ILE A 9 -4.489 -14.378 2.922 1.00 4.20 C ATOM 113 CG1 ILE A 9 -5.638 -15.211 2.337 1.00 4.95 C ATOM 114 CG2 ILE A 9 -4.219 -13.169 2.033 1.00 4.84 C ATOM 115 CD1 ILE A 9 -6.287 -16.161 3.326 1.00 5.93 C ATOM 0 H ILE A 9 -4.091 -16.129 4.756 1.00 2.97 H new ATOM 0 HA ILE A 9 -2.982 -15.688 2.121 1.00 3.26 H new ATOM 0 HB ILE A 9 -4.785 -14.032 3.912 1.00 4.20 H new ATOM 0 HG12 ILE A 9 -6.399 -14.535 1.947 1.00 4.95 H new ATOM 0 HG13 ILE A 9 -5.260 -15.787 1.492 1.00 4.95 H new ATOM 0 HG21 ILE A 9 -5.132 -12.582 1.930 1.00 4.84 H new ATOM 0 HG22 ILE A 9 -3.440 -12.553 2.483 1.00 4.84 H new ATOM 0 HG23 ILE A 9 -3.892 -13.506 1.050 1.00 4.84 H new ATOM 0 HD11 ILE A 9 -7.088 -16.710 2.831 1.00 5.93 H new ATOM 0 HD12 ILE A 9 -5.542 -16.864 3.698 1.00 5.93 H new ATOM 0 HD13 ILE A 9 -6.698 -15.593 4.160 1.00 5.93 H new ATOM 127 N LYS A 10 -1.008 -14.303 2.718 1.00 3.00 N ATOM 128 CA LYS A 10 0.157 -13.492 3.010 1.00 3.16 C ATOM 129 C LYS A 10 0.028 -12.120 2.363 1.00 2.99 C ATOM 130 O LYS A 10 -0.229 -12.019 1.164 1.00 3.33 O ATOM 131 CB LYS A 10 1.416 -14.202 2.511 1.00 4.04 C ATOM 132 CG LYS A 10 2.712 -13.496 2.872 1.00 4.71 C ATOM 133 CD LYS A 10 3.922 -14.343 2.506 1.00 5.57 C ATOM 134 CE LYS A 10 4.350 -14.164 1.055 1.00 6.49 C ATOM 135 NZ LYS A 10 3.341 -14.665 0.085 1.00 7.12 N ATOM 0 H LYS A 10 -0.942 -14.836 1.851 1.00 3.00 H new ATOM 0 HA LYS A 10 0.231 -13.353 4.089 1.00 3.16 H new ATOM 0 HB2 LYS A 10 1.438 -15.211 2.922 1.00 4.04 H new ATOM 0 HB3 LYS A 10 1.359 -14.301 1.427 1.00 4.04 H new ATOM 0 HG2 LYS A 10 2.764 -12.539 2.353 1.00 4.71 H new ATOM 0 HG3 LYS A 10 2.726 -13.280 3.940 1.00 4.71 H new ATOM 0 HD2 LYS A 10 4.754 -14.082 3.160 1.00 5.57 H new ATOM 0 HD3 LYS A 10 3.692 -15.393 2.686 1.00 5.57 H new ATOM 0 HE2 LYS A 10 4.535 -13.107 0.865 1.00 6.49 H new ATOM 0 HE3 LYS A 10 5.293 -14.687 0.893 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 3.825 -15.056 -0.748 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 2.768 -15.408 0.533 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 2.723 -13.882 -0.209 1.00 7.12 H new ATOM 149 N ALA A 11 0.181 -11.071 3.161 1.00 3.02 N ATOM 150 CA ALA A 11 0.158 -9.710 2.651 1.00 3.25 C ATOM 151 C ALA A 11 1.381 -9.451 1.777 1.00 2.81 C ATOM 152 O ALA A 11 2.425 -9.004 2.259 1.00 3.21 O ATOM 153 CB ALA A 11 0.083 -8.707 3.789 1.00 4.37 C ATOM 0 H ALA A 11 0.323 -11.140 4.169 1.00 3.02 H new ATOM 0 HA ALA A 11 -0.735 -9.587 2.038 1.00 3.25 H new ATOM 0 HB1 ALA A 11 0.067 -7.696 3.382 1.00 4.37 H new ATOM 0 HB2 ALA A 11 -0.825 -8.880 4.367 1.00 4.37 H new ATOM 0 HB3 ALA A 11 0.953 -8.824 4.435 1.00 4.37 H new HETATM 159 N DAL A 12 1.246 -9.755 0.503 1.00 2.53 N HETATM 160 CA DAL A 12 2.353 -9.681 -0.419 1.00 2.50 C HETATM 161 C DAL A 12 2.330 -10.896 -1.338 1.00 2.71 C HETATM 162 O DAL A 12 2.960 -11.910 -1.047 1.00 3.27 O HETATM 163 CB DAL A 12 2.306 -8.381 -1.223 1.00 2.64 C HETATM 0 HB3 DAL A 12 1.375 -8.336 -1.788 1.00 2.64 H new HETATM 0 HB2 DAL A 12 2.359 -7.531 -0.543 1.00 2.64 H new HETATM 0 HA DAL A 12 3.287 -9.683 0.143 1.00 2.50 H new ATOM 168 N LYS A 13 1.567 -10.808 -2.432 1.00 3.03 N ATOM 169 CA LYS A 13 1.489 -11.896 -3.398 1.00 3.96 C ATOM 170 C LYS A 13 2.870 -12.197 -3.976 1.00 4.18 C ATOM 171 O LYS A 13 3.175 -13.335 -4.330 1.00 4.91 O ATOM 172 CB LYS A 13 0.518 -11.540 -4.532 1.00 4.62 C ATOM 173 CG LYS A 13 -0.927 -11.403 -4.079 1.00 5.29 C ATOM 174 CD LYS A 13 -1.848 -11.093 -5.252 1.00 5.91 C ATOM 175 CE LYS A 13 -1.578 -9.712 -5.830 1.00 6.40 C ATOM 176 NZ LYS A 13 -2.355 -9.469 -7.074 1.00 7.20 N ATOM 0 H LYS A 13 0.998 -9.995 -2.666 1.00 3.03 H new ATOM 0 HA LYS A 13 1.120 -12.783 -2.882 1.00 3.96 H new ATOM 0 HB2 LYS A 13 0.836 -10.604 -4.990 1.00 4.62 H new ATOM 0 HB3 LYS A 13 0.576 -12.308 -5.303 1.00 4.62 H new ATOM 0 HG2 LYS A 13 -1.248 -12.326 -3.596 1.00 5.29 H new ATOM 0 HG3 LYS A 13 -1.003 -10.610 -3.335 1.00 5.29 H new ATOM 0 HD2 LYS A 13 -1.713 -11.845 -6.029 1.00 5.91 H new ATOM 0 HD3 LYS A 13 -2.886 -11.154 -4.926 1.00 5.91 H new ATOM 0 HE2 LYS A 13 -1.831 -8.953 -5.090 1.00 6.40 H new ATOM 0 HE3 LYS A 13 -0.514 -9.609 -6.041 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 -2.143 -8.517 -7.436 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 -2.095 -10.177 -7.790 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 -3.372 -9.542 -6.868 1.00 7.20 H new ATOM 190 N LYS A 14 3.699 -11.165 -4.042 1.00 3.94 N ATOM 191 CA LYS A 14 5.061 -11.299 -4.536 1.00 4.48 C ATOM 192 C LYS A 14 6.046 -10.757 -3.489 1.00 3.90 C ATOM 193 O LYS A 14 5.782 -10.839 -2.295 1.00 3.93 O ATOM 194 CB LYS A 14 5.194 -10.573 -5.875 1.00 5.45 C ATOM 195 CG LYS A 14 4.856 -9.086 -5.836 1.00 6.19 C ATOM 196 CD LYS A 14 4.687 -8.514 -7.233 1.00 7.27 C ATOM 197 CE LYS A 14 5.875 -8.835 -8.122 1.00 8.18 C ATOM 198 NZ LYS A 14 5.690 -8.323 -9.508 1.00 8.73 N ATOM 0 H LYS A 14 3.449 -10.218 -3.757 1.00 3.94 H new ATOM 0 HA LYS A 14 5.299 -12.350 -4.702 1.00 4.48 H new ATOM 0 HB2 LYS A 14 6.216 -10.689 -6.235 1.00 5.45 H new ATOM 0 HB3 LYS A 14 4.543 -11.060 -6.602 1.00 5.45 H new ATOM 0 HG2 LYS A 14 3.938 -8.936 -5.267 1.00 6.19 H new ATOM 0 HG3 LYS A 14 5.646 -8.546 -5.314 1.00 6.19 H new ATOM 0 HD2 LYS A 14 3.778 -8.915 -7.682 1.00 7.27 H new ATOM 0 HD3 LYS A 14 4.562 -7.433 -7.170 1.00 7.27 H new ATOM 0 HE2 LYS A 14 6.777 -8.400 -7.692 1.00 8.18 H new ATOM 0 HE3 LYS A 14 6.025 -9.914 -8.151 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 6.524 -8.564 -10.081 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 4.844 -8.757 -9.928 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 5.573 -7.290 -9.484 1.00 8.73 H new ATOM 212 N LEU A 15 7.169 -10.202 -3.939 1.00 3.89 N ATOM 213 CA LEU A 15 8.180 -9.663 -3.023 1.00 3.83 C ATOM 214 C LEU A 15 7.749 -8.329 -2.398 1.00 3.02 C ATOM 215 O LEU A 15 8.579 -7.463 -2.125 1.00 3.44 O ATOM 216 CB LEU A 15 9.509 -9.487 -3.760 1.00 4.58 C ATOM 217 CG LEU A 15 10.159 -10.781 -4.250 1.00 5.64 C ATOM 218 CD1 LEU A 15 11.464 -10.474 -4.958 1.00 6.37 C ATOM 219 CD2 LEU A 15 10.404 -11.731 -3.089 1.00 6.32 C ATOM 0 H LEU A 15 7.404 -10.112 -4.927 1.00 3.89 H new ATOM 0 HA LEU A 15 8.298 -10.380 -2.210 1.00 3.83 H new ATOM 0 HB2 LEU A 15 9.347 -8.834 -4.617 1.00 4.58 H new ATOM 0 HB3 LEU A 15 10.208 -8.976 -3.098 1.00 4.58 H new ATOM 0 HG LEU A 15 9.480 -11.264 -4.953 1.00 5.64 H new ATOM 0 HD11 LEU A 15 11.918 -11.403 -5.303 1.00 6.37 H new ATOM 0 HD12 LEU A 15 11.271 -9.826 -5.813 1.00 6.37 H new ATOM 0 HD13 LEU A 15 12.143 -9.972 -4.268 1.00 6.37 H new ATOM 0 HD21 LEU A 15 10.867 -12.646 -3.459 1.00 6.32 H new ATOM 0 HD22 LEU A 15 11.066 -11.257 -2.364 1.00 6.32 H new ATOM 0 HD23 LEU A 15 9.455 -11.973 -2.610 1.00 6.32 H new ATOM 231 N CYS A 16 6.461 -8.180 -2.146 1.00 2.39 N ATOM 232 CA CYS A 16 5.933 -6.977 -1.528 1.00 2.19 C ATOM 233 C CYS A 16 5.965 -7.092 -0.004 1.00 2.67 C ATOM 234 O CYS A 16 5.658 -8.148 0.549 1.00 3.24 O ATOM 235 CB CYS A 16 4.513 -6.724 -2.025 1.00 2.35 C ATOM 236 SG CYS A 16 3.619 -8.233 -2.451 1.00 2.48 S ATOM 0 H CYS A 16 5.756 -8.884 -2.362 1.00 2.39 H new ATOM 0 HA CYS A 16 6.559 -6.131 -1.810 1.00 2.19 H new ATOM 0 HB2 CYS A 16 3.958 -6.187 -1.256 1.00 2.35 H new ATOM 0 HB3 CYS A 16 4.553 -6.076 -2.900 1.00 2.35 H new ATOM 241 N ARG A 17 6.339 -6.003 0.662 1.00 3.07 N ATOM 242 CA ARG A 17 6.496 -6.013 2.116 1.00 3.96 C ATOM 243 C ARG A 17 5.207 -5.570 2.791 1.00 4.14 C ATOM 244 O ARG A 17 5.077 -4.413 3.204 1.00 4.92 O ATOM 245 CB ARG A 17 7.639 -5.084 2.541 1.00 4.72 C ATOM 246 CG ARG A 17 8.881 -5.180 1.671 1.00 4.91 C ATOM 247 CD ARG A 17 9.473 -6.575 1.683 1.00 5.64 C ATOM 248 NE ARG A 17 10.580 -6.701 0.739 1.00 6.08 N ATOM 249 CZ ARG A 17 11.032 -7.858 0.261 1.00 6.71 C ATOM 250 NH1 ARG A 17 10.509 -9.003 0.683 1.00 6.95 N ATOM 251 NH2 ARG A 17 12.017 -7.864 -0.616 1.00 7.35 N ATOM 0 H ARG A 17 6.539 -5.105 0.221 1.00 3.07 H new ATOM 0 HA ARG A 17 6.732 -7.032 2.424 1.00 3.96 H new ATOM 0 HB2 ARG A 17 7.279 -4.055 2.527 1.00 4.72 H new ATOM 0 HB3 ARG A 17 7.913 -5.312 3.571 1.00 4.72 H new ATOM 0 HG2 ARG A 17 8.630 -4.901 0.648 1.00 4.91 H new ATOM 0 HG3 ARG A 17 9.626 -4.466 2.022 1.00 4.91 H new ATOM 0 HD2 ARG A 17 9.823 -6.813 2.688 1.00 5.64 H new ATOM 0 HD3 ARG A 17 8.699 -7.301 1.435 1.00 5.64 H new ATOM 0 HE ARG A 17 11.037 -5.845 0.425 1.00 6.08 H new ATOM 0 HH11 ARG A 17 9.759 -8.997 1.375 1.00 6.95 H new ATOM 0 HH12 ARG A 17 10.857 -9.889 0.315 1.00 6.95 H new ATOM 0 HH21 ARG A 17 12.430 -6.984 -0.926 1.00 7.35 H new ATOM 0 HH22 ARG A 17 12.366 -8.749 -0.985 1.00 7.35 H new ATOM 265 N GLY A 18 4.251 -6.480 2.891 1.00 3.74 N ATOM 266 CA GLY A 18 2.962 -6.141 3.459 1.00 4.13 C ATOM 267 C GLY A 18 2.235 -5.117 2.609 1.00 3.47 C ATOM 268 O GLY A 18 1.934 -4.015 3.075 1.00 3.77 O ATOM 0 H GLY A 18 4.344 -7.450 2.588 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.353 -7.041 3.547 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.099 -5.749 4.467 1.00 4.13 H new ATOM 272 N PHE A 19 1.969 -5.477 1.368 1.00 2.98 N ATOM 273 CA PHE A 19 1.334 -4.566 0.422 1.00 2.82 C ATOM 274 C PHE A 19 0.107 -5.237 -0.183 1.00 2.44 C ATOM 275 O PHE A 19 0.031 -6.466 -0.232 1.00 2.82 O ATOM 276 CB PHE A 19 2.335 -4.165 -0.663 1.00 3.43 C ATOM 277 CG PHE A 19 1.968 -2.916 -1.408 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.078 -1.674 -0.808 1.00 4.44 C ATOM 279 CD2 PHE A 19 1.497 -2.990 -2.707 1.00 4.57 C ATOM 280 CE1 PHE A 19 1.731 -0.526 -1.491 1.00 5.34 C ATOM 281 CE2 PHE A 19 1.147 -1.848 -3.393 1.00 5.44 C ATOM 282 CZ PHE A 19 1.310 -0.593 -2.774 1.00 5.79 C ATOM 0 H PHE A 19 2.182 -6.398 0.985 1.00 2.98 H new ATOM 0 HA PHE A 19 1.013 -3.661 0.938 1.00 2.82 H new ATOM 0 HB2 PHE A 19 3.314 -4.027 -0.205 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.429 -4.985 -1.375 1.00 3.43 H new ATOM 0 HD1 PHE A 19 2.440 -1.602 0.207 1.00 4.44 H new ATOM 0 HD2 PHE A 19 1.403 -3.953 -3.188 1.00 4.57 H new ATOM 0 HE1 PHE A 19 1.796 0.432 -0.997 1.00 5.34 H new ATOM 0 HE2 PHE A 19 0.751 -1.914 -4.396 1.00 5.44 H new ATOM 0 HZ PHE A 19 1.099 0.313 -3.323 1.00 5.79 H new HETATM 292 N DBB A 20 -0.850 -4.440 -0.636 1.00 2.27 N HETATM 293 CA DBB A 20 -2.111 -4.975 -1.124 1.00 2.37 C HETATM 294 C DBB A 20 -3.087 -5.064 0.037 1.00 2.35 C HETATM 295 O DBB A 20 -3.962 -5.932 0.088 1.00 2.88 O HETATM 296 CB DBB A 20 -2.713 -4.105 -2.247 1.00 2.76 C HETATM 297 CG DBB A 20 -1.766 -4.137 -3.443 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.794 -3.743 -3.148 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.651 -5.164 -3.789 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.176 -3.527 -4.248 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.851 -3.081 -1.900 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.924 -5.963 -1.545 1.00 2.37 H new ATOM 304 N LEU A 21 -2.915 -4.156 0.996 1.00 2.48 N ATOM 305 CA LEU A 21 -3.696 -4.158 2.219 1.00 3.21 C ATOM 306 C LEU A 21 -5.116 -3.672 1.954 1.00 3.29 C ATOM 307 O LEU A 21 -5.413 -2.479 2.047 1.00 3.73 O ATOM 308 CB LEU A 21 -3.011 -3.285 3.270 1.00 4.09 C ATOM 309 CG LEU A 21 -1.578 -3.703 3.620 1.00 5.07 C ATOM 310 CD1 LEU A 21 -0.954 -2.726 4.601 1.00 5.72 C ATOM 311 CD2 LEU A 21 -1.561 -5.115 4.184 1.00 5.81 C ATOM 0 H LEU A 21 -2.230 -3.402 0.942 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.759 -5.179 2.596 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.997 -2.255 2.913 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -3.611 -3.299 4.180 1.00 4.09 H new ATOM 0 HG LEU A 21 -0.984 -3.688 2.706 1.00 5.07 H new ATOM 0 HD11 LEU A 21 0.062 -3.044 4.834 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -0.930 -1.730 4.158 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -1.545 -2.702 5.516 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -0.537 -5.397 4.428 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.172 -5.154 5.086 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -1.962 -5.807 3.444 1.00 5.81 H new HETATM 323 N DBB A 22 -5.970 -4.610 1.574 1.00 3.32 N HETATM 324 CA DBB A 22 -7.369 -4.324 1.306 1.00 3.70 C HETATM 325 C DBB A 22 -7.520 -3.498 0.029 1.00 3.47 C HETATM 326 O DBB A 22 -8.460 -2.714 -0.103 1.00 4.09 O HETATM 327 CB DBB A 22 -8.190 -5.625 1.171 1.00 4.22 C HETATM 328 CG DBB A 22 -7.923 -6.501 2.391 1.00 5.08 C HETATM 0 HG3 DBB A 22 -6.860 -6.738 2.443 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.221 -5.968 3.294 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -8.497 -7.424 2.309 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -7.913 -6.153 0.259 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.750 -3.752 2.152 1.00 3.70 H new ATOM 335 N CYS A 23 -6.582 -3.662 -0.882 1.00 3.04 N ATOM 336 CA CYS A 23 -6.662 -2.996 -2.175 1.00 3.51 C ATOM 337 C CYS A 23 -7.709 -3.679 -3.046 1.00 4.08 C ATOM 338 O CYS A 23 -8.664 -3.047 -3.501 1.00 4.80 O ATOM 339 CB CYS A 23 -5.291 -2.998 -2.849 1.00 3.47 C ATOM 340 SG CYS A 23 -4.413 -4.566 -2.712 1.00 3.21 S ATOM 0 H CYS A 23 -5.757 -4.248 -0.756 1.00 3.04 H new ATOM 0 HA CYS A 23 -6.965 -1.959 -2.032 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.415 -2.753 -3.904 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.679 -2.210 -2.409 1.00 3.47 H new ATOM 345 N GLY A 24 -7.548 -4.982 -3.247 1.00 4.12 N ATOM 346 CA GLY A 24 -8.527 -5.740 -4.002 1.00 5.01 C ATOM 347 C GLY A 24 -9.497 -6.472 -3.104 1.00 5.20 C ATOM 348 O GLY A 24 -9.555 -7.701 -3.107 1.00 5.95 O ATOM 0 H GLY A 24 -6.758 -5.526 -2.901 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -9.079 -5.066 -4.658 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -8.014 -6.458 -4.642 1.00 5.01 H new ATOM 352 N CYS A 25 -10.251 -5.723 -2.306 1.00 4.80 N ATOM 353 CA CYS A 25 -11.215 -6.320 -1.398 1.00 5.27 C ATOM 354 C CYS A 25 -12.353 -5.347 -1.098 1.00 5.75 C ATOM 355 O CYS A 25 -12.174 -4.127 -1.171 1.00 5.70 O ATOM 356 CB CYS A 25 -10.531 -6.732 -0.085 1.00 5.09 C ATOM 357 SG CYS A 25 -9.965 -5.339 0.901 1.00 4.54 S ATOM 0 H CYS A 25 -10.211 -4.704 -2.272 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.628 -7.206 -1.881 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.228 -7.326 0.507 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.680 -7.373 -0.314 1.00 5.09 H new ATOM 362 N HIS A 26 -13.519 -5.903 -0.789 1.00 6.47 N ATOM 363 CA HIS A 26 -14.671 -5.127 -0.340 1.00 7.10 C ATOM 364 C HIS A 26 -15.760 -6.095 0.099 1.00 7.73 C ATOM 365 O HIS A 26 -16.934 -5.938 -0.224 1.00 8.28 O ATOM 366 CB HIS A 26 -15.188 -4.192 -1.448 1.00 7.46 C ATOM 367 CG HIS A 26 -16.100 -3.099 -0.950 1.00 7.74 C ATOM 368 ND1 HIS A 26 -17.413 -3.118 -0.618 1.00 8.20 N flip ATOM 369 CD2 HIS A 26 -15.693 -1.793 -0.790 1.00 7.97 C flip ATOM 370 CE1 HIS A 26 -17.772 -1.841 -0.270 1.00 8.66 C flip ATOM 371 NE2 HIS A 26 -16.713 -1.062 -0.378 1.00 8.54 N flip ATOM 0 H HIS A 26 -13.693 -6.907 -0.843 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.374 -4.493 0.496 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.336 -3.738 -1.954 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.721 -4.785 -2.191 1.00 7.46 H new ATOM 0 HD1 HIS A 26 -18.024 -3.935 -0.625 1.00 8.20 H new ATOM 0 HD2 HIS A 26 -14.695 -1.424 -0.973 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -18.757 -1.526 0.041 1.00 8.66 H new ATOM 380 N PHE A 27 -15.354 -7.105 0.844 1.00 7.89 N ATOM 381 CA PHE A 27 -16.268 -8.140 1.277 1.00 8.71 C ATOM 382 C PHE A 27 -15.775 -8.724 2.594 1.00 9.22 C ATOM 383 O PHE A 27 -14.580 -8.981 2.747 1.00 9.22 O ATOM 384 CB PHE A 27 -16.369 -9.233 0.212 1.00 8.94 C ATOM 385 CG PHE A 27 -17.423 -10.275 0.482 1.00 9.29 C ATOM 386 CD1 PHE A 27 -18.748 -10.044 0.147 1.00 9.62 C ATOM 387 CD2 PHE A 27 -17.089 -11.490 1.061 1.00 9.55 C ATOM 388 CE1 PHE A 27 -19.718 -10.999 0.388 1.00 10.22 C ATOM 389 CE2 PHE A 27 -18.058 -12.448 1.306 1.00 10.15 C ATOM 390 CZ PHE A 27 -19.372 -12.202 0.968 1.00 10.49 C ATOM 0 H PHE A 27 -14.393 -7.230 1.162 1.00 7.89 H new ATOM 0 HA PHE A 27 -17.260 -7.713 1.423 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -16.576 -8.766 -0.751 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -15.402 -9.728 0.125 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -19.026 -9.105 -0.308 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -16.061 -11.691 1.324 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -20.746 -10.803 0.122 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -17.785 -13.388 1.762 1.00 10.15 H new ATOM 0 HZ PHE A 27 -20.129 -12.949 1.157 1.00 10.49 H new HETATM 400 N DBU A 28 -16.680 -8.916 3.542 1.00 9.89 N HETATM 401 CA DBU A 28 -16.289 -9.441 4.755 1.00 10.57 C HETATM 402 CB DBU A 28 -16.159 -8.641 5.827 1.00 10.98 C HETATM 403 CG DBU A 28 -16.449 -7.179 5.682 1.00 10.75 C HETATM 404 C DBU A 28 -15.993 -10.932 4.888 1.00 11.11 C HETATM 405 O DBU A 28 -16.499 -11.606 5.786 1.00 11.49 O HETATM 0 HG3 DBU A 28 -15.780 -6.748 4.937 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -17.483 -7.043 5.364 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -16.295 -6.681 6.639 1.00 10.75 H new HETATM 0 HB DBU A 28 -15.847 -9.050 6.788 1.00 10.98 H new ATOM 411 N GLY A 29 -15.166 -11.431 3.977 1.00 11.33 N ATOM 412 CA GLY A 29 -14.846 -12.839 3.937 1.00 12.06 C ATOM 413 C GLY A 29 -14.137 -13.198 2.656 1.00 12.60 C ATOM 414 O GLY A 29 -13.357 -12.400 2.125 1.00 12.81 O ATOM 0 H GLY A 29 -14.707 -10.873 3.257 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -14.217 -13.096 4.789 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -15.760 -13.426 4.027 1.00 12.06 H new ATOM 418 N LYS A 30 -14.407 -14.383 2.131 1.00 13.01 N ATOM 419 CA LYS A 30 -13.798 -14.818 0.883 1.00 13.70 C ATOM 420 C LYS A 30 -14.870 -15.056 -0.166 1.00 14.21 C ATOM 421 O LYS A 30 -15.916 -15.642 0.110 1.00 14.40 O ATOM 422 CB LYS A 30 -12.980 -16.091 1.104 1.00 14.03 C ATOM 423 CG LYS A 30 -11.926 -15.951 2.187 1.00 14.67 C ATOM 424 CD LYS A 30 -11.118 -17.226 2.356 1.00 14.85 C ATOM 425 CE LYS A 30 -10.135 -17.102 3.507 1.00 15.39 C ATOM 426 NZ LYS A 30 -9.276 -18.309 3.642 1.00 15.72 N ATOM 0 H LYS A 30 -15.044 -15.061 2.549 1.00 13.01 H new ATOM 0 HA LYS A 30 -13.128 -14.034 0.529 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -13.654 -16.906 1.367 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -12.494 -16.369 0.169 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -11.257 -15.127 1.939 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -12.407 -15.698 3.132 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -11.790 -18.065 2.537 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -10.578 -17.443 1.434 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -9.506 -16.225 3.353 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -10.683 -16.942 4.436 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -8.621 -18.181 4.439 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -9.873 -19.143 3.815 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -8.733 -18.448 2.766 1.00 15.72 H new ATOM 440 N LYS A 31 -14.607 -14.583 -1.374 1.00 14.58 N ATOM 441 CA LYS A 31 -15.539 -14.721 -2.477 1.00 15.24 C ATOM 442 C LYS A 31 -14.774 -14.739 -3.794 1.00 15.53 C ATOM 443 O LYS A 31 -14.560 -15.838 -4.351 1.00 15.77 O ATOM 444 CB LYS A 31 -16.558 -13.578 -2.466 1.00 15.70 C ATOM 445 CG LYS A 31 -17.629 -13.698 -3.543 1.00 16.08 C ATOM 446 CD LYS A 31 -18.452 -14.970 -3.384 1.00 16.54 C ATOM 447 CE LYS A 31 -19.228 -14.977 -2.070 1.00 17.12 C ATOM 448 NZ LYS A 31 -19.982 -16.244 -1.877 1.00 17.62 N ATOM 449 OXT LYS A 31 -14.347 -13.659 -4.246 1.00 15.66 O ATOM 0 H LYS A 31 -13.744 -14.095 -1.615 1.00 14.58 H new ATOM 0 HA LYS A 31 -16.081 -15.660 -2.367 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -17.041 -13.543 -1.489 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -16.031 -12.633 -2.595 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -18.288 -12.831 -3.498 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -17.158 -13.690 -4.526 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -19.148 -15.061 -4.218 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -17.793 -15.837 -3.423 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -18.536 -14.836 -1.239 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -19.921 -14.136 -2.054 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -20.495 -16.208 -0.973 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -20.660 -16.366 -2.656 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -19.318 -17.045 -1.867 1.00 17.62 H new TER 463 LYS A 31