USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -170:sc=-0.00475 (180deg=-0.0931) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc=-0.00292 (180deg=-0.0479) USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= -0.0244 (180deg=-0.197) USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= -0.0118 (180deg=-0.156) USER MOD Single : A 26 HIS : no HD1:sc= 1.09 K(o=1.1,f=-5.8!) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0395) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc= -0.0385 (180deg=-0.251) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 15.461 -0.579 -18.817 1.00 10.75 C HETATM 2 O 2OP A 1 16.398 -0.260 -18.087 1.00 10.89 O HETATM 3 CB 2OP A 1 14.491 -2.250 -17.222 1.00 11.39 C HETATM 4 OHN 2OP A 1 15.629 -2.949 -19.240 1.00 11.41 O HETATM 5 CA 2OP A 1 14.784 -1.936 -18.683 1.00 11.16 C HETATM 0 HHN 2OP A 1 15.194 -3.823 -19.152 1.00 11.41 H new HETATM 0 HB3 2OP A 1 15.424 -2.265 -16.659 1.00 11.39 H new HETATM 0 HB2 2OP A 1 13.832 -1.486 -16.811 1.00 11.39 H new HETATM 0 HB1 2OP A 1 14.007 -3.224 -17.149 1.00 11.39 H new HETATM 0 HA 2OP A 1 13.838 -1.911 -19.225 1.00 11.16 H new ATOM 11 N ALA A 2 15.001 0.195 -19.787 1.00 10.47 N ATOM 12 CA ALA A 2 15.506 1.540 -20.014 1.00 10.32 C ATOM 13 C ALA A 2 14.420 2.380 -20.675 1.00 9.54 C ATOM 14 O ALA A 2 14.241 2.327 -21.895 1.00 9.39 O ATOM 15 CB ALA A 2 16.759 1.507 -20.884 1.00 10.73 C ATOM 0 H ALA A 2 14.269 -0.090 -20.438 1.00 10.47 H new ATOM 0 HA ALA A 2 15.775 1.986 -19.057 1.00 10.32 H new ATOM 0 HB1 ALA A 2 17.120 2.524 -21.041 1.00 10.73 H new ATOM 0 HB2 ALA A 2 17.532 0.920 -20.387 1.00 10.73 H new ATOM 0 HB3 ALA A 2 16.522 1.053 -21.846 1.00 10.73 H new HETATM 21 N DHA A 3 13.683 3.130 -19.863 1.00 9.30 N HETATM 22 CA DHA A 3 12.568 3.764 -20.347 1.00 8.83 C HETATM 23 CB DHA A 3 12.570 5.088 -20.540 1.00 9.43 C HETATM 24 C DHA A 3 11.322 2.949 -20.658 1.00 7.89 C HETATM 25 O DHA A 3 10.240 3.199 -20.124 1.00 7.61 O HETATM 0 HB2 DHA A 3 11.679 5.584 -20.925 1.00 9.43 H new HETATM 0 HB1 DHA A 3 13.463 5.671 -20.312 1.00 9.43 H new ATOM 29 N ILE A 4 11.493 1.967 -21.535 1.00 7.68 N ATOM 30 CA ILE A 4 10.459 0.990 -21.811 1.00 7.07 C ATOM 31 C ILE A 4 10.386 0.018 -20.643 1.00 6.34 C ATOM 32 O ILE A 4 11.263 -0.834 -20.475 1.00 6.50 O ATOM 33 CB ILE A 4 10.752 0.211 -23.109 1.00 7.70 C ATOM 34 CG1 ILE A 4 10.950 1.187 -24.273 1.00 8.23 C ATOM 35 CG2 ILE A 4 9.622 -0.767 -23.417 1.00 8.17 C ATOM 36 CD1 ILE A 4 11.346 0.524 -25.578 1.00 9.02 C ATOM 0 H ILE A 4 12.350 1.830 -22.070 1.00 7.68 H new ATOM 0 HA ILE A 4 9.510 1.511 -21.940 1.00 7.07 H new ATOM 0 HB ILE A 4 11.669 -0.363 -22.972 1.00 7.70 H new ATOM 0 HG12 ILE A 4 10.026 1.744 -24.427 1.00 8.23 H new ATOM 0 HG13 ILE A 4 11.717 1.911 -23.999 1.00 8.23 H new ATOM 0 HG21 ILE A 4 9.848 -1.307 -24.337 1.00 8.17 H new ATOM 0 HG22 ILE A 4 9.521 -1.476 -22.596 1.00 8.17 H new ATOM 0 HG23 ILE A 4 8.688 -0.218 -23.539 1.00 8.17 H new ATOM 0 HD11 ILE A 4 11.466 1.284 -26.350 1.00 9.02 H new ATOM 0 HD12 ILE A 4 12.287 -0.010 -25.444 1.00 9.02 H new ATOM 0 HD13 ILE A 4 10.570 -0.180 -25.879 1.00 9.02 H new ATOM 48 N VAL A 5 9.366 0.172 -19.816 1.00 5.86 N ATOM 49 CA VAL A 5 9.245 -0.633 -18.616 1.00 5.39 C ATOM 50 C VAL A 5 8.728 -2.027 -18.926 1.00 4.84 C ATOM 51 O VAL A 5 7.791 -2.206 -19.708 1.00 5.05 O ATOM 52 CB VAL A 5 8.341 0.033 -17.545 1.00 5.80 C ATOM 53 CG1 VAL A 5 8.927 1.364 -17.112 1.00 6.13 C ATOM 54 CG2 VAL A 5 6.920 0.216 -18.060 1.00 6.12 C ATOM 0 H VAL A 5 8.612 0.845 -19.954 1.00 5.86 H new ATOM 0 HA VAL A 5 10.252 -0.713 -18.206 1.00 5.39 H new ATOM 0 HB VAL A 5 8.300 -0.629 -16.680 1.00 5.80 H new ATOM 0 HG11 VAL A 5 8.281 1.819 -16.361 1.00 6.13 H new ATOM 0 HG12 VAL A 5 9.919 1.205 -16.690 1.00 6.13 H new ATOM 0 HG13 VAL A 5 9.002 2.026 -17.974 1.00 6.13 H new ATOM 0 HG21 VAL A 5 6.311 0.685 -17.287 1.00 6.12 H new ATOM 0 HG22 VAL A 5 6.933 0.850 -18.946 1.00 6.12 H new ATOM 0 HG23 VAL A 5 6.498 -0.756 -18.315 1.00 6.12 H new ATOM 64 N LYS A 6 9.359 -3.019 -18.324 1.00 4.59 N ATOM 65 CA LYS A 6 8.935 -4.404 -18.467 1.00 4.51 C ATOM 66 C LYS A 6 7.939 -4.752 -17.368 1.00 4.14 C ATOM 67 O LYS A 6 7.886 -5.882 -16.876 1.00 4.24 O ATOM 68 CB LYS A 6 10.153 -5.331 -18.409 1.00 4.97 C ATOM 69 CG LYS A 6 11.147 -5.087 -19.538 1.00 5.35 C ATOM 70 CD LYS A 6 12.391 -5.939 -19.374 1.00 5.83 C ATOM 71 CE LYS A 6 13.401 -5.680 -20.483 1.00 6.35 C ATOM 72 NZ LYS A 6 12.887 -6.082 -21.819 1.00 7.12 N ATOM 0 H LYS A 6 10.175 -2.891 -17.725 1.00 4.59 H new ATOM 0 HA LYS A 6 8.448 -4.537 -19.433 1.00 4.51 H new ATOM 0 HB2 LYS A 6 10.659 -5.196 -17.453 1.00 4.97 H new ATOM 0 HB3 LYS A 6 9.816 -6.367 -18.448 1.00 4.97 H new ATOM 0 HG2 LYS A 6 10.675 -5.310 -20.495 1.00 5.35 H new ATOM 0 HG3 LYS A 6 11.426 -4.033 -19.558 1.00 5.35 H new ATOM 0 HD2 LYS A 6 12.850 -5.730 -18.408 1.00 5.83 H new ATOM 0 HD3 LYS A 6 12.113 -6.993 -19.374 1.00 5.83 H new ATOM 0 HE2 LYS A 6 13.657 -4.621 -20.498 1.00 6.35 H new ATOM 0 HE3 LYS A 6 14.320 -6.227 -20.270 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 13.661 -6.047 -22.513 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 12.510 -7.050 -21.769 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 12.131 -5.430 -22.111 1.00 7.12 H new HETATM 86 N DBU A 7 7.133 -3.761 -17.005 1.00 4.16 N HETATM 87 CA DBU A 7 6.234 -3.943 -15.998 1.00 4.09 C HETATM 88 CB DBU A 7 4.927 -4.042 -16.280 1.00 4.81 C HETATM 89 CG DBU A 7 4.481 -3.958 -17.708 1.00 5.68 C HETATM 90 C DBU A 7 6.712 -4.021 -14.558 1.00 3.54 C HETATM 91 O DBU A 7 7.366 -3.100 -14.072 1.00 3.86 O HETATM 0 HG3 DBU A 7 4.777 -2.996 -18.126 1.00 5.68 H new HETATM 0 HG2 DBU A 7 4.944 -4.761 -18.282 1.00 5.68 H new HETATM 0 HG1 DBU A 7 3.397 -4.057 -17.757 1.00 5.68 H new HETATM 0 HB DBU A 7 4.199 -4.182 -15.481 1.00 4.81 H new HETATM 97 N DBU A 8 6.415 -5.129 -13.898 1.00 3.20 N HETATM 98 CA DBU A 8 6.825 -5.275 -12.598 1.00 3.28 C HETATM 99 CB DBU A 8 5.946 -5.113 -11.589 1.00 4.07 C HETATM 100 CG DBU A 8 4.522 -4.768 -11.918 1.00 4.67 C HETATM 101 C DBU A 8 8.276 -5.628 -12.291 1.00 3.03 C HETATM 102 O DBU A 8 8.561 -6.641 -11.651 1.00 3.43 O HETATM 0 HG3 DBU A 8 4.493 -3.824 -12.462 1.00 4.67 H new HETATM 0 HG2 DBU A 8 4.090 -5.556 -12.535 1.00 4.67 H new HETATM 0 HG1 DBU A 8 3.948 -4.673 -10.996 1.00 4.67 H new HETATM 0 HB DBU A 8 6.263 -5.230 -10.553 1.00 4.07 H new ATOM 108 N ILE A 9 9.187 -4.802 -12.778 1.00 2.97 N ATOM 109 CA ILE A 9 10.601 -5.023 -12.596 1.00 3.26 C ATOM 110 C ILE A 9 11.125 -4.140 -11.458 1.00 2.87 C ATOM 111 O ILE A 9 10.891 -2.928 -11.442 1.00 3.04 O ATOM 112 CB ILE A 9 11.369 -4.770 -13.924 1.00 4.20 C ATOM 113 CG1 ILE A 9 12.849 -5.136 -13.784 1.00 4.95 C ATOM 114 CG2 ILE A 9 11.200 -3.332 -14.404 1.00 4.84 C ATOM 115 CD1 ILE A 9 13.749 -4.022 -13.277 1.00 5.93 C ATOM 0 H ILE A 9 8.961 -3.961 -13.310 1.00 2.97 H new ATOM 0 HA ILE A 9 10.769 -6.064 -12.319 1.00 3.26 H new ATOM 0 HB ILE A 9 10.934 -5.420 -14.683 1.00 4.20 H new ATOM 0 HG12 ILE A 9 12.933 -5.986 -13.106 1.00 4.95 H new ATOM 0 HG13 ILE A 9 13.218 -5.465 -14.755 1.00 4.95 H new ATOM 0 HG21 ILE A 9 11.750 -3.192 -15.334 1.00 4.84 H new ATOM 0 HG22 ILE A 9 10.143 -3.127 -14.573 1.00 4.84 H new ATOM 0 HG23 ILE A 9 11.586 -2.648 -13.648 1.00 4.84 H new ATOM 0 HD11 ILE A 9 14.775 -4.384 -13.214 1.00 5.93 H new ATOM 0 HD12 ILE A 9 13.704 -3.177 -13.964 1.00 5.93 H new ATOM 0 HD13 ILE A 9 13.415 -3.705 -12.289 1.00 5.93 H new ATOM 127 N LYS A 10 11.797 -4.773 -10.500 1.00 3.00 N ATOM 128 CA LYS A 10 12.347 -4.085 -9.331 1.00 3.16 C ATOM 129 C LYS A 10 11.240 -3.387 -8.548 1.00 2.99 C ATOM 130 O LYS A 10 11.452 -2.338 -7.930 1.00 3.33 O ATOM 131 CB LYS A 10 13.423 -3.083 -9.755 1.00 4.04 C ATOM 132 CG LYS A 10 14.738 -3.260 -9.014 1.00 4.71 C ATOM 133 CD LYS A 10 15.269 -4.680 -9.164 1.00 5.57 C ATOM 134 CE LYS A 10 16.669 -4.825 -8.591 1.00 6.49 C ATOM 135 NZ LYS A 10 16.741 -4.451 -7.151 1.00 7.12 N ATOM 0 H LYS A 10 11.977 -5.777 -10.510 1.00 3.00 H new ATOM 0 HA LYS A 10 12.808 -4.828 -8.680 1.00 3.16 H new ATOM 0 HB2 LYS A 10 13.601 -3.184 -10.826 1.00 4.04 H new ATOM 0 HB3 LYS A 10 13.053 -2.071 -9.587 1.00 4.04 H new ATOM 0 HG2 LYS A 10 15.473 -2.552 -9.398 1.00 4.71 H new ATOM 0 HG3 LYS A 10 14.597 -3.032 -7.958 1.00 4.71 H new ATOM 0 HD2 LYS A 10 14.597 -5.374 -8.660 1.00 5.57 H new ATOM 0 HD3 LYS A 10 15.278 -4.955 -10.219 1.00 5.57 H new ATOM 0 HE2 LYS A 10 17.002 -5.856 -8.712 1.00 6.49 H new ATOM 0 HE3 LYS A 10 17.357 -4.199 -9.160 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 17.680 -4.695 -6.775 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 16.583 -3.428 -7.050 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 16.011 -4.969 -6.621 1.00 7.12 H new ATOM 149 N ALA A 11 10.069 -4.006 -8.535 1.00 3.02 N ATOM 150 CA ALA A 11 8.908 -3.434 -7.879 1.00 3.25 C ATOM 151 C ALA A 11 8.964 -3.690 -6.379 1.00 2.81 C ATOM 152 O ALA A 11 8.271 -4.563 -5.856 1.00 3.21 O ATOM 153 CB ALA A 11 7.624 -3.991 -8.474 1.00 4.37 C ATOM 0 H ALA A 11 9.900 -4.910 -8.975 1.00 3.02 H new ATOM 0 HA ALA A 11 8.917 -2.357 -8.043 1.00 3.25 H new ATOM 0 HB1 ALA A 11 6.766 -3.549 -7.967 1.00 4.37 H new ATOM 0 HB2 ALA A 11 7.581 -3.751 -9.536 1.00 4.37 H new ATOM 0 HB3 ALA A 11 7.603 -5.073 -8.345 1.00 4.37 H new HETATM 159 N DAL A 12 9.832 -2.951 -5.707 1.00 2.53 N HETATM 160 CA DAL A 12 9.984 -3.056 -4.267 1.00 2.50 C HETATM 161 C DAL A 12 11.193 -2.251 -3.814 1.00 2.71 C HETATM 162 O DAL A 12 12.170 -2.799 -3.308 1.00 3.27 O HETATM 163 CB DAL A 12 8.722 -2.562 -3.564 1.00 2.64 C HETATM 0 HB3 DAL A 12 8.543 -1.520 -3.828 1.00 2.64 H new HETATM 0 HB2 DAL A 12 7.871 -3.167 -3.877 1.00 2.64 H new HETATM 0 HA DAL A 12 10.139 -4.102 -4.003 1.00 2.50 H new ATOM 168 N LYS A 13 11.127 -0.945 -4.021 1.00 3.03 N ATOM 169 CA LYS A 13 12.239 -0.068 -3.699 1.00 3.96 C ATOM 170 C LYS A 13 12.015 0.665 -2.378 1.00 4.18 C ATOM 171 O LYS A 13 12.900 1.382 -1.915 1.00 4.91 O ATOM 172 CB LYS A 13 12.496 0.942 -4.830 1.00 4.62 C ATOM 173 CG LYS A 13 11.304 1.827 -5.199 1.00 5.29 C ATOM 174 CD LYS A 13 10.347 1.134 -6.163 1.00 5.91 C ATOM 175 CE LYS A 13 10.970 0.930 -7.541 1.00 6.40 C ATOM 176 NZ LYS A 13 11.262 2.220 -8.226 1.00 7.20 N ATOM 0 H LYS A 13 10.313 -0.470 -4.411 1.00 3.03 H new ATOM 0 HA LYS A 13 13.121 -0.699 -3.590 1.00 3.96 H new ATOM 0 HB2 LYS A 13 13.328 1.584 -4.540 1.00 4.62 H new ATOM 0 HB3 LYS A 13 12.810 0.395 -5.719 1.00 4.62 H new ATOM 0 HG2 LYS A 13 10.766 2.105 -4.293 1.00 5.29 H new ATOM 0 HG3 LYS A 13 11.666 2.751 -5.651 1.00 5.29 H new ATOM 0 HD2 LYS A 13 10.054 0.168 -5.751 1.00 5.91 H new ATOM 0 HD3 LYS A 13 9.438 1.728 -6.261 1.00 5.91 H new ATOM 0 HE2 LYS A 13 11.892 0.358 -7.439 1.00 6.40 H new ATOM 0 HE3 LYS A 13 10.295 0.338 -8.159 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 11.474 2.041 -9.228 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 10.435 2.847 -8.153 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 12.082 2.675 -7.775 1.00 7.20 H new ATOM 190 N LYS A 14 10.838 0.482 -1.775 1.00 3.94 N ATOM 191 CA LYS A 14 10.535 1.138 -0.497 1.00 4.48 C ATOM 192 C LYS A 14 9.210 0.670 0.098 1.00 3.90 C ATOM 193 O LYS A 14 8.171 0.687 -0.559 1.00 3.93 O ATOM 194 CB LYS A 14 10.508 2.665 -0.665 1.00 5.45 C ATOM 195 CG LYS A 14 9.499 3.173 -1.691 1.00 6.19 C ATOM 196 CD LYS A 14 8.407 4.005 -1.036 1.00 7.27 C ATOM 197 CE LYS A 14 8.972 5.259 -0.378 1.00 8.18 C ATOM 198 NZ LYS A 14 9.610 6.168 -1.365 1.00 8.73 N ATOM 0 H LYS A 14 10.089 -0.105 -2.142 1.00 3.94 H new ATOM 0 HA LYS A 14 11.330 0.857 0.193 1.00 4.48 H new ATOM 0 HB2 LYS A 14 10.285 3.120 0.300 1.00 5.45 H new ATOM 0 HB3 LYS A 14 11.503 3.003 -0.955 1.00 5.45 H new ATOM 0 HG2 LYS A 14 10.013 3.773 -2.442 1.00 6.19 H new ATOM 0 HG3 LYS A 14 9.050 2.327 -2.211 1.00 6.19 H new ATOM 0 HD2 LYS A 14 7.667 4.289 -1.785 1.00 7.27 H new ATOM 0 HD3 LYS A 14 7.890 3.403 -0.289 1.00 7.27 H new ATOM 0 HE2 LYS A 14 8.172 5.789 0.138 1.00 8.18 H new ATOM 0 HE3 LYS A 14 9.704 4.973 0.377 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 9.797 7.088 -0.919 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 10.506 5.753 -1.691 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 8.974 6.300 -2.177 1.00 8.73 H new ATOM 212 N LEU A 15 9.285 0.212 1.356 1.00 3.89 N ATOM 213 CA LEU A 15 8.109 0.004 2.206 1.00 3.83 C ATOM 214 C LEU A 15 7.105 -0.983 1.614 1.00 3.02 C ATOM 215 O LEU A 15 5.924 -0.962 1.966 1.00 3.44 O ATOM 216 CB LEU A 15 7.415 1.347 2.483 1.00 4.58 C ATOM 217 CG LEU A 15 8.270 2.388 3.207 1.00 5.64 C ATOM 218 CD1 LEU A 15 7.507 3.691 3.351 1.00 6.37 C ATOM 219 CD2 LEU A 15 8.709 1.872 4.572 1.00 6.32 C ATOM 0 H LEU A 15 10.166 -0.025 1.812 1.00 3.89 H new ATOM 0 HA LEU A 15 8.471 -0.433 3.137 1.00 3.83 H new ATOM 0 HB2 LEU A 15 7.085 1.769 1.534 1.00 4.58 H new ATOM 0 HB3 LEU A 15 6.520 1.159 3.077 1.00 4.58 H new ATOM 0 HG LEU A 15 9.163 2.573 2.610 1.00 5.64 H new ATOM 0 HD11 LEU A 15 8.129 4.422 3.868 1.00 6.37 H new ATOM 0 HD12 LEU A 15 7.246 4.071 2.363 1.00 6.37 H new ATOM 0 HD13 LEU A 15 6.597 3.518 3.925 1.00 6.37 H new ATOM 0 HD21 LEU A 15 9.316 2.629 5.069 1.00 6.32 H new ATOM 0 HD22 LEU A 15 7.830 1.656 5.179 1.00 6.32 H new ATOM 0 HD23 LEU A 15 9.296 0.962 4.446 1.00 6.32 H new ATOM 231 N CYS A 16 7.564 -1.862 0.742 1.00 2.39 N ATOM 232 CA CYS A 16 6.676 -2.824 0.114 1.00 2.19 C ATOM 233 C CYS A 16 6.810 -4.201 0.759 1.00 2.67 C ATOM 234 O CYS A 16 6.792 -5.232 0.077 1.00 3.24 O ATOM 235 CB CYS A 16 6.956 -2.884 -1.375 1.00 2.35 C ATOM 236 SG CYS A 16 8.708 -2.870 -1.792 1.00 2.48 S ATOM 0 H CYS A 16 8.540 -1.930 0.454 1.00 2.39 H new ATOM 0 HA CYS A 16 5.646 -2.499 0.262 1.00 2.19 H new ATOM 0 HB2 CYS A 16 6.503 -3.787 -1.783 1.00 2.35 H new ATOM 0 HB3 CYS A 16 6.471 -2.037 -1.860 1.00 2.35 H new ATOM 241 N ARG A 17 6.916 -4.214 2.078 1.00 3.07 N ATOM 242 CA ARG A 17 6.968 -5.459 2.832 1.00 3.96 C ATOM 243 C ARG A 17 5.569 -5.860 3.258 1.00 4.14 C ATOM 244 O ARG A 17 5.358 -6.911 3.859 1.00 4.92 O ATOM 245 CB ARG A 17 7.881 -5.322 4.045 1.00 4.72 C ATOM 246 CG ARG A 17 7.430 -4.257 5.031 1.00 4.91 C ATOM 247 CD ARG A 17 8.384 -4.154 6.206 1.00 5.64 C ATOM 248 NE ARG A 17 7.979 -3.115 7.156 1.00 6.08 N ATOM 249 CZ ARG A 17 8.824 -2.467 7.956 1.00 6.71 C ATOM 250 NH1 ARG A 17 10.123 -2.726 7.892 1.00 6.95 N ATOM 251 NH2 ARG A 17 8.369 -1.547 8.799 1.00 7.35 N ATOM 0 H ARG A 17 6.968 -3.373 2.652 1.00 3.07 H new ATOM 0 HA ARG A 17 7.380 -6.239 2.191 1.00 3.96 H new ATOM 0 HB2 ARG A 17 7.934 -6.282 4.559 1.00 4.72 H new ATOM 0 HB3 ARG A 17 8.889 -5.086 3.705 1.00 4.72 H new ATOM 0 HG2 ARG A 17 7.367 -3.293 4.525 1.00 4.91 H new ATOM 0 HG3 ARG A 17 6.429 -4.493 5.392 1.00 4.91 H new ATOM 0 HD2 ARG A 17 8.432 -5.115 6.719 1.00 5.64 H new ATOM 0 HD3 ARG A 17 9.388 -3.938 5.840 1.00 5.64 H new ATOM 0 HE ARG A 17 6.989 -2.873 7.208 1.00 6.08 H new ATOM 0 HH11 ARG A 17 10.473 -3.420 7.231 1.00 6.95 H new ATOM 0 HH12 ARG A 17 10.772 -2.231 8.503 1.00 6.95 H new ATOM 0 HH21 ARG A 17 7.372 -1.336 8.834 1.00 7.35 H new ATOM 0 HH22 ARG A 17 9.017 -1.051 9.411 1.00 7.35 H new ATOM 265 N GLY A 18 4.629 -5.005 2.922 1.00 3.74 N ATOM 266 CA GLY A 18 3.241 -5.224 3.266 1.00 4.13 C ATOM 267 C GLY A 18 2.326 -4.396 2.393 1.00 3.47 C ATOM 268 O GLY A 18 1.946 -3.284 2.753 1.00 3.77 O ATOM 0 H GLY A 18 4.803 -4.143 2.406 1.00 3.74 H new ATOM 0 HA2 GLY A 18 2.998 -6.281 3.154 1.00 4.13 H new ATOM 0 HA3 GLY A 18 3.078 -4.969 4.313 1.00 4.13 H new ATOM 272 N PHE A 19 1.994 -4.928 1.229 1.00 2.98 N ATOM 273 CA PHE A 19 1.150 -4.217 0.286 1.00 2.82 C ATOM 274 C PHE A 19 -0.026 -5.086 -0.129 1.00 2.44 C ATOM 275 O PHE A 19 -0.056 -6.288 0.138 1.00 2.82 O ATOM 276 CB PHE A 19 1.962 -3.778 -0.935 1.00 3.43 C ATOM 277 CG PHE A 19 2.585 -4.912 -1.707 1.00 4.00 C ATOM 278 CD1 PHE A 19 3.825 -5.414 -1.347 1.00 4.44 C ATOM 279 CD2 PHE A 19 1.932 -5.472 -2.789 1.00 4.57 C ATOM 280 CE1 PHE A 19 4.402 -6.451 -2.055 1.00 5.34 C ATOM 281 CE2 PHE A 19 2.505 -6.509 -3.507 1.00 5.44 C ATOM 282 CZ PHE A 19 3.742 -6.999 -3.135 1.00 5.79 C ATOM 0 H PHE A 19 2.296 -5.850 0.915 1.00 2.98 H new ATOM 0 HA PHE A 19 0.760 -3.323 0.772 1.00 2.82 H new ATOM 0 HB2 PHE A 19 1.313 -3.212 -1.604 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.751 -3.101 -0.608 1.00 3.43 H new ATOM 0 HD1 PHE A 19 4.347 -4.990 -0.502 1.00 4.44 H new ATOM 0 HD2 PHE A 19 0.962 -5.096 -3.079 1.00 4.57 H new ATOM 0 HE1 PHE A 19 5.369 -6.832 -1.763 1.00 5.34 H new ATOM 0 HE2 PHE A 19 1.987 -6.933 -4.354 1.00 5.44 H new ATOM 0 HZ PHE A 19 4.191 -7.810 -3.689 1.00 5.79 H new HETATM 292 N DBB A 20 -0.991 -4.471 -0.794 1.00 2.27 N HETATM 293 CA DBB A 20 -2.155 -5.179 -1.294 1.00 2.37 C HETATM 294 C DBB A 20 -3.118 -5.521 -0.155 1.00 2.35 C HETATM 295 O DBB A 20 -3.789 -6.558 -0.178 1.00 2.88 O HETATM 296 CB DBB A 20 -2.871 -4.337 -2.372 1.00 2.76 C HETATM 297 CG DBB A 20 -2.210 -4.615 -3.715 1.00 3.68 C HETATM 0 HG3 DBB A 20 -1.156 -4.340 -3.666 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -2.298 -5.676 -3.951 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.702 -4.029 -4.491 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.807 -3.276 -2.130 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.819 -6.113 -1.745 1.00 2.37 H new ATOM 304 N LEU A 21 -3.159 -4.665 0.850 1.00 2.48 N ATOM 305 CA LEU A 21 -4.029 -4.872 1.998 1.00 3.21 C ATOM 306 C LEU A 21 -5.129 -3.821 2.011 1.00 3.29 C ATOM 307 O LEU A 21 -4.892 -2.658 2.333 1.00 3.73 O ATOM 308 CB LEU A 21 -3.221 -4.809 3.293 1.00 4.09 C ATOM 309 CG LEU A 21 -4.012 -5.074 4.583 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.576 -6.485 4.578 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.131 -4.855 5.797 1.00 5.81 C ATOM 0 H LEU A 21 -2.597 -3.815 0.896 1.00 2.48 H new ATOM 0 HA LEU A 21 -4.485 -5.859 1.922 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.410 -5.535 3.230 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.762 -3.823 3.366 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.844 -4.372 4.631 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -5.134 -6.657 5.499 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -5.240 -6.608 3.723 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.759 -7.203 4.509 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.706 -5.047 6.703 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.280 -5.535 5.756 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -2.773 -3.826 5.806 1.00 5.81 H new HETATM 323 N DBB A 22 -6.331 -4.229 1.635 1.00 3.32 N HETATM 324 CA DBB A 22 -7.455 -3.310 1.556 1.00 3.70 C HETATM 325 C DBB A 22 -7.482 -2.644 0.183 1.00 3.47 C HETATM 326 O DBB A 22 -8.007 -1.540 0.019 1.00 4.09 O HETATM 327 CB DBB A 22 -8.795 -4.025 1.834 1.00 4.22 C HETATM 328 CG DBB A 22 -9.485 -3.310 2.989 1.00 5.08 C HETATM 0 HG3 DBB A 22 -8.849 -3.349 3.873 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -9.665 -2.270 2.718 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -10.435 -3.799 3.204 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.623 -5.072 2.084 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.325 -2.549 2.325 1.00 3.70 H new ATOM 335 N CYS A 23 -6.885 -3.315 -0.786 1.00 3.04 N ATOM 336 CA CYS A 23 -6.796 -2.788 -2.137 1.00 3.51 C ATOM 337 C CYS A 23 -7.758 -3.527 -3.068 1.00 4.08 C ATOM 338 O CYS A 23 -8.671 -2.932 -3.640 1.00 4.80 O ATOM 339 CB CYS A 23 -5.360 -2.918 -2.646 1.00 3.47 C ATOM 340 SG CYS A 23 -4.671 -4.575 -2.436 1.00 3.21 S ATOM 0 H CYS A 23 -6.453 -4.230 -0.662 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.077 -1.735 -2.124 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.332 -2.652 -3.703 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.730 -2.201 -2.120 1.00 3.47 H new ATOM 345 N GLY A 24 -7.547 -4.833 -3.195 1.00 4.12 N ATOM 346 CA GLY A 24 -8.414 -5.657 -4.009 1.00 5.01 C ATOM 347 C GLY A 24 -9.410 -6.412 -3.162 1.00 5.20 C ATOM 348 O GLY A 24 -9.929 -7.452 -3.566 1.00 5.95 O ATOM 0 H GLY A 24 -6.783 -5.337 -2.743 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.945 -5.031 -4.727 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.814 -6.363 -4.584 1.00 5.01 H new ATOM 352 N CYS A 25 -9.663 -5.884 -1.980 1.00 4.80 N ATOM 353 CA CYS A 25 -10.608 -6.479 -1.046 1.00 5.27 C ATOM 354 C CYS A 25 -12.047 -6.209 -1.481 1.00 5.75 C ATOM 355 O CYS A 25 -12.283 -5.565 -2.506 1.00 5.70 O ATOM 356 CB CYS A 25 -10.345 -5.940 0.354 1.00 5.09 C ATOM 357 SG CYS A 25 -9.887 -4.195 0.388 1.00 4.54 S ATOM 0 H CYS A 25 -9.221 -5.031 -1.637 1.00 4.80 H new ATOM 0 HA CYS A 25 -10.469 -7.560 -1.038 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.238 -6.084 0.962 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -9.548 -6.524 0.815 1.00 5.09 H new ATOM 362 N HIS A 26 -13.008 -6.712 -0.728 1.00 6.47 N ATOM 363 CA HIS A 26 -14.406 -6.580 -1.100 1.00 7.10 C ATOM 364 C HIS A 26 -15.198 -5.923 0.027 1.00 7.73 C ATOM 365 O HIS A 26 -16.421 -6.054 0.093 1.00 8.28 O ATOM 366 CB HIS A 26 -14.985 -7.957 -1.433 1.00 7.46 C ATOM 367 CG HIS A 26 -16.220 -7.905 -2.292 1.00 7.74 C ATOM 368 ND1 HIS A 26 -16.185 -7.662 -3.647 1.00 8.20 N ATOM 369 CD2 HIS A 26 -17.526 -8.077 -1.980 1.00 7.97 C ATOM 370 CE1 HIS A 26 -17.415 -7.685 -4.131 1.00 8.66 C ATOM 371 NE2 HIS A 26 -18.244 -7.933 -3.135 1.00 8.54 N ATOM 0 H HIS A 26 -12.847 -7.215 0.144 1.00 6.47 H new ATOM 0 HA HIS A 26 -14.480 -5.944 -1.982 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.224 -8.547 -1.943 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.221 -8.476 -0.504 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -17.927 -8.289 -1.000 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -17.693 -7.528 -5.163 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -19.258 -8.006 -3.214 1.00 8.54 H new ATOM 380 N PHE A 27 -14.478 -5.238 0.918 1.00 7.89 N ATOM 381 CA PHE A 27 -15.090 -4.475 2.009 1.00 8.71 C ATOM 382 C PHE A 27 -15.794 -5.409 3.007 1.00 9.22 C ATOM 383 O PHE A 27 -16.510 -4.970 3.906 1.00 9.22 O ATOM 384 CB PHE A 27 -16.065 -3.433 1.426 1.00 8.94 C ATOM 385 CG PHE A 27 -16.656 -2.481 2.435 1.00 9.29 C ATOM 386 CD1 PHE A 27 -15.866 -1.510 3.040 1.00 9.55 C ATOM 387 CD2 PHE A 27 -17.993 -2.566 2.786 1.00 9.62 C ATOM 388 CE1 PHE A 27 -16.406 -0.639 3.964 1.00 10.15 C ATOM 389 CE2 PHE A 27 -18.534 -1.698 3.715 1.00 10.22 C ATOM 390 CZ PHE A 27 -17.750 -0.718 4.284 1.00 10.49 C ATOM 0 H PHE A 27 -13.459 -5.196 0.904 1.00 7.89 H new ATOM 0 HA PHE A 27 -14.309 -3.950 2.559 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -15.542 -2.854 0.665 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -16.878 -3.958 0.925 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -14.819 -1.437 2.784 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -18.619 -3.318 2.329 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -15.780 0.104 4.437 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -19.573 -1.788 3.996 1.00 10.22 H new ATOM 0 HZ PHE A 27 -18.183 -0.013 4.978 1.00 10.49 H new HETATM 400 N DBU A 28 -15.541 -6.707 2.865 1.00 9.89 N HETATM 401 CA DBU A 28 -16.241 -7.612 3.618 1.00 10.57 C HETATM 402 CB DBU A 28 -15.636 -8.300 4.597 1.00 10.98 C HETATM 403 CG DBU A 28 -14.183 -8.057 4.872 1.00 10.75 C HETATM 404 C DBU A 28 -17.713 -7.848 3.323 1.00 11.11 C HETATM 405 O DBU A 28 -18.485 -8.263 4.186 1.00 11.49 O HETATM 0 HG3 DBU A 28 -13.600 -8.287 3.980 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -14.034 -7.012 5.144 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -13.856 -8.695 5.693 1.00 10.75 H new HETATM 0 HB DBU A 28 -16.194 -9.028 5.186 1.00 10.98 H new ATOM 411 N GLY A 29 -18.098 -7.542 2.092 1.00 11.33 N ATOM 412 CA GLY A 29 -19.474 -7.697 1.680 1.00 12.06 C ATOM 413 C GLY A 29 -19.806 -9.128 1.297 1.00 12.60 C ATOM 414 O GLY A 29 -18.919 -9.903 0.928 1.00 12.81 O ATOM 0 H GLY A 29 -17.474 -7.186 1.368 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -20.131 -7.379 2.490 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -19.673 -7.041 0.832 1.00 12.06 H new ATOM 418 N LYS A 30 -21.077 -9.476 1.400 1.00 13.01 N ATOM 419 CA LYS A 30 -21.535 -10.825 1.089 1.00 13.70 C ATOM 420 C LYS A 30 -21.925 -10.944 -0.376 1.00 14.21 C ATOM 421 O LYS A 30 -22.085 -12.049 -0.899 1.00 14.40 O ATOM 422 CB LYS A 30 -22.727 -11.209 1.988 1.00 14.03 C ATOM 423 CG LYS A 30 -22.377 -11.444 3.459 1.00 14.67 C ATOM 424 CD LYS A 30 -21.920 -10.171 4.163 1.00 14.85 C ATOM 425 CE LYS A 30 -21.672 -10.403 5.648 1.00 15.39 C ATOM 426 NZ LYS A 30 -22.939 -10.606 6.399 1.00 15.72 N ATOM 0 H LYS A 30 -21.817 -8.840 1.698 1.00 13.01 H new ATOM 0 HA LYS A 30 -20.712 -11.513 1.281 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -23.476 -10.419 1.930 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -23.186 -12.114 1.590 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -23.247 -11.848 3.976 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -21.590 -12.195 3.526 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -21.006 -9.805 3.695 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -22.675 -9.395 4.038 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -21.031 -11.275 5.777 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -21.137 -9.549 6.064 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -22.739 -10.625 7.419 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -23.595 -9.827 6.189 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -23.371 -11.508 6.114 1.00 15.72 H new ATOM 440 N LYS A 31 -22.071 -9.800 -1.029 1.00 14.58 N ATOM 441 CA LYS A 31 -22.445 -9.769 -2.443 1.00 15.24 C ATOM 442 C LYS A 31 -21.248 -9.382 -3.312 1.00 15.53 C ATOM 443 O LYS A 31 -20.850 -8.199 -3.276 1.00 15.77 O ATOM 444 CB LYS A 31 -23.600 -8.791 -2.679 1.00 15.70 C ATOM 445 CG LYS A 31 -24.898 -9.204 -2.003 1.00 16.08 C ATOM 446 CD LYS A 31 -25.998 -8.185 -2.246 1.00 16.54 C ATOM 447 CE LYS A 31 -27.327 -8.634 -1.662 1.00 17.12 C ATOM 448 NZ LYS A 31 -27.834 -9.870 -2.315 1.00 17.62 N ATOM 449 OXT LYS A 31 -20.719 -10.256 -4.025 1.00 15.66 O ATOM 0 H LYS A 31 -21.937 -8.881 -0.607 1.00 14.58 H new ATOM 0 HA LYS A 31 -22.772 -10.770 -2.724 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -23.309 -7.805 -2.316 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -23.773 -8.698 -3.751 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -25.212 -10.178 -2.379 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -24.733 -9.315 -0.931 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -25.712 -7.230 -1.805 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -26.110 -8.020 -3.318 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -27.212 -8.810 -0.593 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -28.061 -7.836 -1.776 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -28.838 -10.001 -2.078 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -27.730 -9.786 -3.346 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -27.289 -10.689 -1.978 1.00 17.62 H new TER 463 LYS A 31