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 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0664) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -158:sc= 1.27 (180deg=0.369) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0498) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 34.592 -10.939 7.289 1.00 10.75 C HETATM 2 O 2OP A 1 35.416 -11.853 7.360 1.00 10.89 O HETATM 3 CB 2OP A 1 33.085 -10.715 9.274 1.00 11.39 C HETATM 4 OHN 2OP A 1 33.919 -8.780 8.101 1.00 11.41 O HETATM 5 CA 2OP A 1 34.252 -10.107 8.514 1.00 11.16 C HETATM 0 HHN 2OP A 1 33.697 -8.239 8.887 1.00 11.41 H new HETATM 0 HB3 2OP A 1 32.210 -10.757 8.625 1.00 11.39 H new HETATM 0 HB2 2OP A 1 33.346 -11.723 9.596 1.00 11.39 H new HETATM 0 HB1 2OP A 1 32.860 -10.102 10.147 1.00 11.39 H new HETATM 0 HA 2OP A 1 35.117 -10.086 9.177 1.00 11.16 H new ATOM 11 N ALA A 2 33.963 -10.605 6.174 1.00 10.47 N ATOM 12 CA ALA A 2 34.196 -11.302 4.928 1.00 10.32 C ATOM 13 C ALA A 2 33.629 -10.496 3.765 1.00 9.54 C ATOM 14 O ALA A 2 32.838 -9.570 3.980 1.00 9.39 O ATOM 15 CB ALA A 2 33.567 -12.690 4.955 1.00 10.73 C ATOM 0 H ALA A 2 33.282 -9.848 6.111 1.00 10.47 H new ATOM 0 HA ALA A 2 35.272 -11.416 4.796 1.00 10.32 H new ATOM 0 HB1 ALA A 2 33.756 -13.194 4.007 1.00 10.73 H new ATOM 0 HB2 ALA A 2 34.003 -13.271 5.768 1.00 10.73 H new ATOM 0 HB3 ALA A 2 32.492 -12.599 5.109 1.00 10.73 H new HETATM 21 N DHA A 3 34.031 -10.841 2.554 1.00 9.30 N HETATM 22 CA DHA A 3 33.498 -10.206 1.465 1.00 8.83 C HETATM 23 CB DHA A 3 34.257 -9.382 0.734 1.00 9.43 C HETATM 24 C DHA A 3 32.042 -10.439 1.096 1.00 7.89 C HETATM 25 O DHA A 3 31.162 -9.644 1.427 1.00 7.61 O HETATM 0 HB2 DHA A 3 33.833 -8.876 -0.133 1.00 9.43 H new HETATM 0 HB1 DHA A 3 35.300 -9.217 1.006 1.00 9.43 H new ATOM 29 N ILE A 4 31.791 -11.543 0.410 1.00 7.68 N ATOM 30 CA ILE A 4 30.431 -11.927 0.079 1.00 7.07 C ATOM 31 C ILE A 4 30.044 -13.188 0.840 1.00 6.34 C ATOM 32 O ILE A 4 30.199 -14.306 0.342 1.00 6.50 O ATOM 33 CB ILE A 4 30.242 -12.150 -1.435 1.00 7.70 C ATOM 34 CG1 ILE A 4 30.673 -10.904 -2.214 1.00 8.23 C ATOM 35 CG2 ILE A 4 28.791 -12.496 -1.755 1.00 8.17 C ATOM 36 CD1 ILE A 4 29.869 -9.662 -1.886 1.00 9.02 C ATOM 0 H ILE A 4 32.509 -12.185 0.074 1.00 7.68 H new ATOM 0 HA ILE A 4 29.780 -11.104 0.374 1.00 7.07 H new ATOM 0 HB ILE A 4 30.869 -12.989 -1.737 1.00 7.70 H new ATOM 0 HG12 ILE A 4 31.726 -10.707 -2.010 1.00 8.23 H new ATOM 0 HG13 ILE A 4 30.588 -11.108 -3.281 1.00 8.23 H new ATOM 0 HG21 ILE A 4 28.682 -12.649 -2.829 1.00 8.17 H new ATOM 0 HG22 ILE A 4 28.510 -13.408 -1.228 1.00 8.17 H new ATOM 0 HG23 ILE A 4 28.143 -11.679 -1.437 1.00 8.17 H new ATOM 0 HD11 ILE A 4 30.236 -8.824 -2.479 1.00 9.02 H new ATOM 0 HD12 ILE A 4 28.818 -9.837 -2.117 1.00 9.02 H new ATOM 0 HD13 ILE A 4 29.974 -9.430 -0.826 1.00 9.02 H new ATOM 48 N VAL A 5 29.592 -13.004 2.068 1.00 5.86 N ATOM 49 CA VAL A 5 29.093 -14.106 2.869 1.00 5.39 C ATOM 50 C VAL A 5 27.568 -14.083 2.859 1.00 4.84 C ATOM 51 O VAL A 5 26.948 -13.152 3.369 1.00 5.05 O ATOM 52 CB VAL A 5 29.642 -14.047 4.323 1.00 5.80 C ATOM 53 CG1 VAL A 5 29.414 -12.677 4.951 1.00 6.13 C ATOM 54 CG2 VAL A 5 29.020 -15.139 5.183 1.00 6.12 C ATOM 0 H VAL A 5 29.561 -12.097 2.533 1.00 5.86 H new ATOM 0 HA VAL A 5 29.442 -15.043 2.435 1.00 5.39 H new ATOM 0 HB VAL A 5 30.718 -14.217 4.274 1.00 5.80 H new ATOM 0 HG11 VAL A 5 29.810 -12.672 5.967 1.00 6.13 H new ATOM 0 HG12 VAL A 5 29.923 -11.916 4.359 1.00 6.13 H new ATOM 0 HG13 VAL A 5 28.346 -12.462 4.977 1.00 6.13 H new ATOM 0 HG21 VAL A 5 29.420 -15.077 6.195 1.00 6.12 H new ATOM 0 HG22 VAL A 5 27.938 -15.008 5.211 1.00 6.12 H new ATOM 0 HG23 VAL A 5 29.256 -16.115 4.759 1.00 6.12 H new ATOM 64 N LYS A 6 26.976 -15.103 2.233 1.00 4.59 N ATOM 65 CA LYS A 6 25.540 -15.117 1.956 1.00 4.51 C ATOM 66 C LYS A 6 25.195 -13.969 1.008 1.00 4.14 C ATOM 67 O LYS A 6 26.082 -13.283 0.494 1.00 4.24 O ATOM 68 CB LYS A 6 24.702 -14.998 3.240 1.00 4.97 C ATOM 69 CG LYS A 6 24.834 -16.175 4.185 1.00 5.35 C ATOM 70 CD LYS A 6 23.914 -16.009 5.391 1.00 5.83 C ATOM 71 CE LYS A 6 24.015 -17.181 6.354 1.00 6.35 C ATOM 72 NZ LYS A 6 25.359 -17.283 6.977 1.00 7.12 N ATOM 0 H LYS A 6 27.472 -15.933 1.908 1.00 4.59 H new ATOM 0 HA LYS A 6 25.299 -16.075 1.494 1.00 4.51 H new ATOM 0 HB2 LYS A 6 24.994 -14.090 3.767 1.00 4.97 H new ATOM 0 HB3 LYS A 6 23.653 -14.884 2.966 1.00 4.97 H new ATOM 0 HG2 LYS A 6 24.589 -17.098 3.660 1.00 5.35 H new ATOM 0 HG3 LYS A 6 25.867 -16.264 4.520 1.00 5.35 H new ATOM 0 HD2 LYS A 6 24.167 -15.087 5.915 1.00 5.83 H new ATOM 0 HD3 LYS A 6 22.884 -15.909 5.049 1.00 5.83 H new ATOM 0 HE2 LYS A 6 23.262 -17.073 7.135 1.00 6.35 H new ATOM 0 HE3 LYS A 6 23.792 -18.106 5.822 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 25.342 -18.008 7.723 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 26.058 -17.547 6.253 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 25.620 -16.366 7.392 1.00 7.12 H new HETATM 86 N DBU A 7 23.909 -13.774 0.754 1.00 4.16 N HETATM 87 CA DBU A 7 23.533 -12.700 -0.001 1.00 4.09 C HETATM 88 CB DBU A 7 23.109 -12.870 -1.257 1.00 4.81 C HETATM 89 CG DBU A 7 23.063 -14.253 -1.829 1.00 5.68 C HETATM 90 C DBU A 7 23.588 -11.299 0.591 1.00 3.54 C HETATM 91 O DBU A 7 23.949 -10.338 -0.083 1.00 3.86 O HETATM 0 HG3 DBU A 7 24.064 -14.684 -1.819 1.00 5.68 H new HETATM 0 HG2 DBU A 7 22.395 -14.872 -1.230 1.00 5.68 H new HETATM 0 HG1 DBU A 7 22.696 -14.211 -2.855 1.00 5.68 H new HETATM 0 HB DBU A 7 22.801 -12.014 -1.857 1.00 4.81 H new HETATM 97 N DBU A 8 23.248 -11.203 1.869 1.00 3.20 N HETATM 98 CA DBU A 8 23.228 -9.977 2.496 1.00 3.28 C HETATM 99 CB DBU A 8 24.007 -9.745 3.564 1.00 4.07 C HETATM 100 CG DBU A 8 24.903 -10.836 4.061 1.00 4.67 C HETATM 101 C DBU A 8 22.306 -8.875 1.995 1.00 3.03 C HETATM 102 O DBU A 8 22.526 -7.691 2.257 1.00 3.43 O HETATM 0 HG3 DBU A 8 24.302 -11.700 4.345 1.00 4.67 H new HETATM 0 HG2 DBU A 8 25.599 -11.122 3.273 1.00 4.67 H new HETATM 0 HG1 DBU A 8 25.461 -10.482 4.928 1.00 4.67 H new HETATM 0 HB DBU A 8 23.987 -8.776 4.062 1.00 4.07 H new ATOM 108 N ILE A 9 21.279 -9.277 1.262 1.00 2.97 N ATOM 109 CA ILE A 9 20.312 -8.340 0.728 1.00 3.26 C ATOM 110 C ILE A 9 19.075 -8.311 1.610 1.00 2.87 C ATOM 111 O ILE A 9 18.211 -9.181 1.513 1.00 3.04 O ATOM 112 CB ILE A 9 19.898 -8.711 -0.710 1.00 4.20 C ATOM 113 CG1 ILE A 9 21.131 -8.817 -1.614 1.00 4.95 C ATOM 114 CG2 ILE A 9 18.914 -7.690 -1.271 1.00 4.84 C ATOM 115 CD1 ILE A 9 21.932 -7.537 -1.714 1.00 5.93 C ATOM 0 H ILE A 9 21.096 -10.252 1.024 1.00 2.97 H new ATOM 0 HA ILE A 9 20.782 -7.357 0.709 1.00 3.26 H new ATOM 0 HB ILE A 9 19.404 -9.682 -0.681 1.00 4.20 H new ATOM 0 HG12 ILE A 9 21.778 -9.610 -1.238 1.00 4.95 H new ATOM 0 HG13 ILE A 9 20.812 -9.113 -2.613 1.00 4.95 H new ATOM 0 HG21 ILE A 9 18.636 -7.972 -2.286 1.00 4.84 H new ATOM 0 HG22 ILE A 9 18.022 -7.662 -0.645 1.00 4.84 H new ATOM 0 HG23 ILE A 9 19.380 -6.705 -1.283 1.00 4.84 H new ATOM 0 HD11 ILE A 9 22.787 -7.694 -2.371 1.00 5.93 H new ATOM 0 HD12 ILE A 9 21.303 -6.745 -2.120 1.00 5.93 H new ATOM 0 HD13 ILE A 9 22.284 -7.249 -0.723 1.00 5.93 H new ATOM 127 N LYS A 10 19.019 -7.333 2.504 1.00 3.00 N ATOM 128 CA LYS A 10 17.872 -7.185 3.380 1.00 3.16 C ATOM 129 C LYS A 10 16.785 -6.382 2.678 1.00 2.99 C ATOM 130 O LYS A 10 16.767 -5.147 2.732 1.00 3.33 O ATOM 131 CB LYS A 10 18.276 -6.535 4.704 1.00 4.04 C ATOM 132 CG LYS A 10 19.216 -7.400 5.531 1.00 4.71 C ATOM 133 CD LYS A 10 19.505 -6.778 6.888 1.00 5.57 C ATOM 134 CE LYS A 10 20.331 -5.509 6.764 1.00 6.49 C ATOM 135 NZ LYS A 10 20.542 -4.863 8.077 1.00 7.12 N ATOM 0 H LYS A 10 19.751 -6.636 2.639 1.00 3.00 H new ATOM 0 HA LYS A 10 17.476 -8.174 3.611 1.00 3.16 H new ATOM 0 HB2 LYS A 10 18.757 -5.578 4.500 1.00 4.04 H new ATOM 0 HB3 LYS A 10 17.379 -6.323 5.287 1.00 4.04 H new ATOM 0 HG2 LYS A 10 18.775 -8.387 5.670 1.00 4.71 H new ATOM 0 HG3 LYS A 10 20.151 -7.542 4.989 1.00 4.71 H new ATOM 0 HD2 LYS A 10 18.565 -6.552 7.391 1.00 5.57 H new ATOM 0 HD3 LYS A 10 20.036 -7.497 7.512 1.00 5.57 H new ATOM 0 HE2 LYS A 10 21.296 -5.745 6.316 1.00 6.49 H new ATOM 0 HE3 LYS A 10 19.829 -4.812 6.092 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 21.110 -4.000 7.952 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 19.622 -4.615 8.494 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 21.043 -5.519 8.710 1.00 7.12 H new ATOM 149 N ALA A 11 15.895 -7.094 2.007 1.00 3.02 N ATOM 150 CA ALA A 11 14.850 -6.469 1.218 1.00 3.25 C ATOM 151 C ALA A 11 13.634 -6.180 2.078 1.00 2.81 C ATOM 152 O ALA A 11 13.435 -6.793 3.126 1.00 3.21 O ATOM 153 CB ALA A 11 14.475 -7.352 0.040 1.00 4.37 C ATOM 0 H ALA A 11 15.877 -8.114 1.994 1.00 3.02 H new ATOM 0 HA ALA A 11 15.228 -5.522 0.832 1.00 3.25 H new ATOM 0 HB1 ALA A 11 13.690 -6.869 -0.542 1.00 4.37 H new ATOM 0 HB2 ALA A 11 15.350 -7.508 -0.591 1.00 4.37 H new ATOM 0 HB3 ALA A 11 14.116 -8.314 0.406 1.00 4.37 H new HETATM 159 N DAL A 12 12.827 -5.249 1.623 1.00 2.53 N HETATM 160 CA DAL A 12 11.649 -4.830 2.353 1.00 2.50 C HETATM 161 C DAL A 12 11.754 -3.347 2.698 1.00 2.71 C HETATM 162 O DAL A 12 11.193 -2.875 3.690 1.00 3.27 O HETATM 163 CB DAL A 12 10.393 -5.112 1.524 1.00 2.64 C HETATM 0 HB3 DAL A 12 10.447 -4.563 0.584 1.00 2.64 H new HETATM 0 HB2 DAL A 12 10.326 -6.180 1.317 1.00 2.64 H new HETATM 0 HA DAL A 12 11.579 -5.395 3.283 1.00 2.50 H new ATOM 168 N LYS A 13 12.506 -2.623 1.876 1.00 3.03 N ATOM 169 CA LYS A 13 12.698 -1.193 2.050 1.00 3.96 C ATOM 170 C LYS A 13 11.491 -0.455 1.486 1.00 4.18 C ATOM 171 O LYS A 13 11.191 0.675 1.867 1.00 4.91 O ATOM 172 CB LYS A 13 13.973 -0.734 1.334 1.00 4.62 C ATOM 173 CG LYS A 13 15.151 -1.693 1.484 1.00 5.29 C ATOM 174 CD LYS A 13 16.404 -1.143 0.811 1.00 5.91 C ATOM 175 CE LYS A 13 17.488 -2.206 0.650 1.00 6.40 C ATOM 176 NZ LYS A 13 17.881 -2.821 1.946 1.00 7.20 N ATOM 0 H LYS A 13 12.998 -3.013 1.072 1.00 3.03 H new ATOM 0 HA LYS A 13 12.801 -0.971 3.112 1.00 3.96 H new ATOM 0 HB2 LYS A 13 13.755 -0.606 0.274 1.00 4.62 H new ATOM 0 HB3 LYS A 13 14.262 0.243 1.721 1.00 4.62 H new ATOM 0 HG2 LYS A 13 15.350 -1.865 2.542 1.00 5.29 H new ATOM 0 HG3 LYS A 13 14.895 -2.658 1.047 1.00 5.29 H new ATOM 0 HD2 LYS A 13 16.142 -0.743 -0.168 1.00 5.91 H new ATOM 0 HD3 LYS A 13 16.796 -0.314 1.400 1.00 5.91 H new ATOM 0 HE2 LYS A 13 17.131 -2.985 -0.024 1.00 6.40 H new ATOM 0 HE3 LYS A 13 18.365 -1.758 0.184 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 18.830 -3.237 1.859 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 17.888 -2.092 2.688 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 17.199 -3.565 2.198 1.00 7.20 H new ATOM 190 N LYS A 14 10.823 -1.116 0.553 1.00 3.94 N ATOM 191 CA LYS A 14 9.586 -0.624 -0.016 1.00 4.48 C ATOM 192 C LYS A 14 8.429 -1.075 0.875 1.00 3.90 C ATOM 193 O LYS A 14 8.651 -1.807 1.844 1.00 3.93 O ATOM 194 CB LYS A 14 9.454 -1.185 -1.440 1.00 5.45 C ATOM 195 CG LYS A 14 8.392 -0.527 -2.302 1.00 6.19 C ATOM 196 CD LYS A 14 8.500 -1.000 -3.748 1.00 7.27 C ATOM 197 CE LYS A 14 7.382 -0.445 -4.610 1.00 8.18 C ATOM 198 NZ LYS A 14 7.536 -0.847 -6.039 1.00 8.73 N ATOM 0 H LYS A 14 11.128 -2.011 0.171 1.00 3.94 H new ATOM 0 HA LYS A 14 9.573 0.465 -0.069 1.00 4.48 H new ATOM 0 HB2 LYS A 14 10.417 -1.088 -1.942 1.00 5.45 H new ATOM 0 HB3 LYS A 14 9.235 -2.251 -1.374 1.00 5.45 H new ATOM 0 HG2 LYS A 14 7.402 -0.762 -1.911 1.00 6.19 H new ATOM 0 HG3 LYS A 14 8.503 0.557 -2.260 1.00 6.19 H new ATOM 0 HD2 LYS A 14 9.462 -0.693 -4.159 1.00 7.27 H new ATOM 0 HD3 LYS A 14 8.474 -2.089 -3.777 1.00 7.27 H new ATOM 0 HE2 LYS A 14 6.422 -0.799 -4.234 1.00 8.18 H new ATOM 0 HE3 LYS A 14 7.372 0.642 -4.537 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 6.754 -0.449 -6.598 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 8.441 -0.488 -6.405 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 7.521 -1.884 -6.111 1.00 8.73 H new ATOM 212 N LEU A 15 7.208 -0.649 0.573 1.00 3.89 N ATOM 213 CA LEU A 15 6.059 -1.043 1.382 1.00 3.83 C ATOM 214 C LEU A 15 5.676 -2.496 1.122 1.00 3.02 C ATOM 215 O LEU A 15 4.715 -2.788 0.414 1.00 3.44 O ATOM 216 CB LEU A 15 4.859 -0.126 1.140 1.00 4.58 C ATOM 217 CG LEU A 15 5.022 1.306 1.644 1.00 5.64 C ATOM 218 CD1 LEU A 15 3.745 2.096 1.418 1.00 6.37 C ATOM 219 CD2 LEU A 15 5.406 1.315 3.109 1.00 6.32 C ATOM 0 H LEU A 15 6.989 -0.039 -0.215 1.00 3.89 H new ATOM 0 HA LEU A 15 6.353 -0.944 2.427 1.00 3.83 H new ATOM 0 HB2 LEU A 15 4.655 -0.096 0.070 1.00 4.58 H new ATOM 0 HB3 LEU A 15 3.984 -0.565 1.619 1.00 4.58 H new ATOM 0 HG LEU A 15 5.824 1.782 1.080 1.00 5.64 H new ATOM 0 HD11 LEU A 15 3.878 3.115 1.783 1.00 6.37 H new ATOM 0 HD12 LEU A 15 3.515 2.119 0.353 1.00 6.37 H new ATOM 0 HD13 LEU A 15 2.924 1.622 1.956 1.00 6.37 H new ATOM 0 HD21 LEU A 15 5.518 2.344 3.450 1.00 6.32 H new ATOM 0 HD22 LEU A 15 4.628 0.822 3.692 1.00 6.32 H new ATOM 0 HD23 LEU A 15 6.349 0.785 3.241 1.00 6.32 H new ATOM 231 N CYS A 16 6.456 -3.397 1.699 1.00 2.39 N ATOM 232 CA CYS A 16 6.241 -4.827 1.553 1.00 2.19 C ATOM 233 C CYS A 16 5.644 -5.399 2.834 1.00 2.67 C ATOM 234 O CYS A 16 5.454 -6.606 2.972 1.00 3.24 O ATOM 235 CB CYS A 16 7.574 -5.506 1.258 1.00 2.35 C ATOM 236 SG CYS A 16 8.856 -5.096 2.468 1.00 2.48 S ATOM 0 H CYS A 16 7.257 -3.156 2.283 1.00 2.39 H new ATOM 0 HA CYS A 16 5.548 -5.007 0.731 1.00 2.19 H new ATOM 0 HB2 CYS A 16 7.430 -6.586 1.241 1.00 2.35 H new ATOM 0 HB3 CYS A 16 7.913 -5.214 0.264 1.00 2.35 H new ATOM 241 N ARG A 17 5.338 -4.511 3.764 1.00 3.07 N ATOM 242 CA ARG A 17 4.864 -4.896 5.086 1.00 3.96 C ATOM 243 C ARG A 17 3.344 -4.947 5.109 1.00 4.14 C ATOM 244 O ARG A 17 2.717 -4.904 6.165 1.00 4.92 O ATOM 245 CB ARG A 17 5.390 -3.895 6.115 1.00 4.72 C ATOM 246 CG ARG A 17 6.885 -3.667 5.989 1.00 4.91 C ATOM 247 CD ARG A 17 7.362 -2.567 6.924 1.00 5.64 C ATOM 248 NE ARG A 17 8.734 -2.172 6.617 1.00 6.08 N ATOM 249 CZ ARG A 17 9.143 -0.909 6.541 1.00 6.71 C ATOM 250 NH1 ARG A 17 8.304 0.083 6.835 1.00 6.95 N ATOM 251 NH2 ARG A 17 10.395 -0.641 6.196 1.00 7.35 N ATOM 0 H ARG A 17 5.410 -3.503 3.626 1.00 3.07 H new ATOM 0 HA ARG A 17 5.235 -5.891 5.333 1.00 3.96 H new ATOM 0 HB2 ARG A 17 4.869 -2.945 5.993 1.00 4.72 H new ATOM 0 HB3 ARG A 17 5.164 -4.256 7.118 1.00 4.72 H new ATOM 0 HG2 ARG A 17 7.415 -4.592 6.214 1.00 4.91 H new ATOM 0 HG3 ARG A 17 7.128 -3.402 4.960 1.00 4.91 H new ATOM 0 HD2 ARG A 17 6.704 -1.702 6.838 1.00 5.64 H new ATOM 0 HD3 ARG A 17 7.302 -2.912 7.956 1.00 5.64 H new ATOM 0 HE ARG A 17 9.419 -2.909 6.451 1.00 6.08 H new ATOM 0 HH11 ARG A 17 7.347 -0.126 7.119 1.00 6.95 H new ATOM 0 HH12 ARG A 17 8.619 1.051 6.776 1.00 6.95 H new ATOM 0 HH21 ARG A 17 11.041 -1.403 5.990 1.00 7.35 H new ATOM 0 HH22 ARG A 17 10.712 0.327 6.137 1.00 7.35 H new ATOM 265 N GLY A 18 2.769 -5.067 3.931 1.00 3.74 N ATOM 266 CA GLY A 18 1.331 -5.094 3.784 1.00 4.13 C ATOM 267 C GLY A 18 0.929 -4.568 2.435 1.00 3.47 C ATOM 268 O GLY A 18 0.078 -3.689 2.320 1.00 3.77 O ATOM 0 H GLY A 18 3.283 -5.148 3.054 1.00 3.74 H new ATOM 0 HA2 GLY A 18 0.966 -6.114 3.906 1.00 4.13 H new ATOM 0 HA3 GLY A 18 0.868 -4.494 4.567 1.00 4.13 H new ATOM 272 N PHE A 19 1.544 -5.124 1.407 1.00 2.98 N ATOM 273 CA PHE A 19 1.334 -4.660 0.060 1.00 2.82 C ATOM 274 C PHE A 19 0.030 -5.219 -0.488 1.00 2.44 C ATOM 275 O PHE A 19 -0.115 -6.430 -0.655 1.00 2.82 O ATOM 276 CB PHE A 19 2.507 -5.082 -0.817 1.00 3.43 C ATOM 277 CG PHE A 19 2.476 -4.455 -2.179 1.00 4.00 C ATOM 278 CD1 PHE A 19 2.778 -3.117 -2.346 1.00 4.57 C ATOM 279 CD2 PHE A 19 2.148 -5.211 -3.287 1.00 4.44 C ATOM 280 CE1 PHE A 19 2.759 -2.543 -3.602 1.00 5.44 C ATOM 281 CE2 PHE A 19 2.127 -4.646 -4.547 1.00 5.34 C ATOM 282 CZ PHE A 19 2.411 -3.281 -4.689 1.00 5.79 C ATOM 0 H PHE A 19 2.197 -5.903 1.487 1.00 2.98 H new ATOM 0 HA PHE A 19 1.269 -3.572 0.060 1.00 2.82 H new ATOM 0 HB2 PHE A 19 3.440 -4.814 -0.321 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.503 -6.167 -0.922 1.00 3.43 H new ATOM 0 HD1 PHE A 19 3.031 -2.514 -1.486 1.00 4.57 H new ATOM 0 HD2 PHE A 19 1.905 -6.256 -3.167 1.00 4.44 H new ATOM 0 HE1 PHE A 19 3.022 -1.502 -3.721 1.00 5.44 H new ATOM 0 HE2 PHE A 19 1.895 -5.249 -5.412 1.00 5.34 H new ATOM 0 HZ PHE A 19 2.353 -2.816 -5.662 1.00 5.79 H new HETATM 292 N DBB A 20 -0.919 -4.332 -0.740 1.00 2.27 N HETATM 293 CA DBB A 20 -2.222 -4.722 -1.246 1.00 2.37 C HETATM 294 C DBB A 20 -3.182 -4.989 -0.089 1.00 2.35 C HETATM 295 O DBB A 20 -4.146 -5.744 -0.228 1.00 2.88 O HETATM 296 CB DBB A 20 -2.811 -3.632 -2.163 1.00 2.76 C HETATM 297 CG DBB A 20 -1.758 -3.242 -3.200 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.872 -2.860 -2.693 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.488 -4.117 -3.792 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.162 -2.471 -3.856 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -3.103 -2.762 -1.576 1.00 2.76 H new HETATM 0 HA DBB A 20 -2.093 -5.634 -1.829 1.00 2.37 H new ATOM 304 N LEU A 21 -2.905 -4.365 1.044 1.00 2.48 N ATOM 305 CA LEU A 21 -3.712 -4.557 2.238 1.00 3.21 C ATOM 306 C LEU A 21 -5.070 -3.870 2.100 1.00 3.29 C ATOM 307 O LEU A 21 -5.242 -2.714 2.484 1.00 3.73 O ATOM 308 CB LEU A 21 -2.971 -4.031 3.476 1.00 4.09 C ATOM 309 CG LEU A 21 -3.682 -4.252 4.811 1.00 5.07 C ATOM 310 CD1 LEU A 21 -3.843 -5.739 5.093 1.00 5.72 C ATOM 311 CD2 LEU A 21 -2.916 -3.569 5.935 1.00 5.81 C ATOM 0 H LEU A 21 -2.125 -3.719 1.162 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.884 -5.626 2.360 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -1.992 -4.508 3.522 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.799 -2.962 3.348 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.677 -3.810 4.753 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.351 -5.875 6.048 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.432 -6.198 4.299 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -2.861 -6.210 5.134 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.433 -3.734 6.880 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -1.910 -3.984 5.994 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -2.856 -2.499 5.736 1.00 5.81 H new HETATM 323 N DBB A 22 -6.017 -4.584 1.506 1.00 3.32 N HETATM 324 CA DBB A 22 -7.372 -4.081 1.356 1.00 3.70 C HETATM 325 C DBB A 22 -7.509 -3.261 0.071 1.00 3.47 C HETATM 326 O DBB A 22 -8.311 -2.327 0.004 1.00 4.09 O HETATM 327 CB DBB A 22 -8.398 -5.232 1.348 1.00 4.22 C HETATM 328 CG DBB A 22 -8.365 -5.921 2.707 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.366 -6.316 2.891 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.620 -5.202 3.486 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -9.086 -6.739 2.718 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.162 -5.944 0.557 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.577 -3.438 2.212 1.00 3.70 H new ATOM 335 N CYS A 23 -6.714 -3.593 -0.930 1.00 3.04 N ATOM 336 CA CYS A 23 -6.807 -2.917 -2.219 1.00 3.51 C ATOM 337 C CYS A 23 -7.616 -3.756 -3.195 1.00 4.08 C ATOM 338 O CYS A 23 -8.233 -3.234 -4.124 1.00 4.80 O ATOM 339 CB CYS A 23 -5.415 -2.636 -2.777 1.00 3.47 C ATOM 340 SG CYS A 23 -4.386 -4.106 -2.936 1.00 3.21 S ATOM 0 H CYS A 23 -6.001 -4.320 -0.880 1.00 3.04 H new ATOM 0 HA CYS A 23 -7.316 -1.964 -2.077 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.514 -2.165 -3.755 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.911 -1.920 -2.128 1.00 3.47 H new ATOM 345 N GLY A 24 -7.616 -5.064 -2.973 1.00 4.12 N ATOM 346 CA GLY A 24 -8.378 -5.955 -3.821 1.00 5.01 C ATOM 347 C GLY A 24 -9.683 -6.365 -3.181 1.00 5.20 C ATOM 348 O GLY A 24 -10.478 -7.086 -3.788 1.00 5.95 O ATOM 0 H GLY A 24 -7.102 -5.522 -2.221 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.579 -5.465 -4.774 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.786 -6.844 -4.038 1.00 5.01 H new ATOM 352 N CYS A 25 -9.903 -5.907 -1.958 1.00 4.80 N ATOM 353 CA CYS A 25 -11.117 -6.234 -1.239 1.00 5.27 C ATOM 354 C CYS A 25 -12.234 -5.266 -1.595 1.00 5.75 C ATOM 355 O CYS A 25 -12.337 -4.172 -1.040 1.00 5.70 O ATOM 356 CB CYS A 25 -10.867 -6.221 0.268 1.00 5.09 C ATOM 357 SG CYS A 25 -10.076 -4.717 0.872 1.00 4.54 S ATOM 0 H CYS A 25 -9.255 -5.308 -1.446 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.425 -7.237 -1.534 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.818 -6.350 0.784 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.244 -7.076 0.529 1.00 5.09 H new ATOM 362 N HIS A 26 -13.051 -5.661 -2.551 1.00 6.47 N ATOM 363 CA HIS A 26 -14.176 -4.841 -2.961 1.00 7.10 C ATOM 364 C HIS A 26 -15.376 -5.147 -2.082 1.00 7.73 C ATOM 365 O HIS A 26 -16.226 -4.292 -1.846 1.00 8.28 O ATOM 366 CB HIS A 26 -14.520 -5.088 -4.439 1.00 7.46 C ATOM 367 CG HIS A 26 -15.480 -4.082 -5.007 1.00 7.74 C ATOM 368 ND1 HIS A 26 -16.655 -4.426 -5.641 1.00 8.20 N ATOM 369 CD2 HIS A 26 -15.421 -2.729 -5.039 1.00 7.97 C ATOM 370 CE1 HIS A 26 -17.278 -3.328 -6.040 1.00 8.66 C ATOM 371 NE2 HIS A 26 -16.550 -2.288 -5.684 1.00 8.54 N ATOM 0 H HIS A 26 -12.959 -6.541 -3.058 1.00 6.47 H new ATOM 0 HA HIS A 26 -13.906 -3.791 -2.848 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -13.601 -5.073 -5.025 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -14.948 -6.085 -4.543 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -14.633 -2.112 -4.633 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -18.220 -3.291 -6.566 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -16.788 -1.312 -5.860 1.00 8.54 H new ATOM 380 N PHE A 27 -15.436 -6.381 -1.604 1.00 7.89 N ATOM 381 CA PHE A 27 -16.499 -6.799 -0.704 1.00 8.71 C ATOM 382 C PHE A 27 -16.134 -6.467 0.736 1.00 9.22 C ATOM 383 O PHE A 27 -15.002 -6.704 1.163 1.00 9.22 O ATOM 384 CB PHE A 27 -16.752 -8.306 -0.829 1.00 8.94 C ATOM 385 CG PHE A 27 -17.279 -8.726 -2.173 1.00 9.29 C ATOM 386 CD1 PHE A 27 -18.638 -8.699 -2.438 1.00 9.62 C ATOM 387 CD2 PHE A 27 -16.417 -9.160 -3.171 1.00 9.55 C ATOM 388 CE1 PHE A 27 -19.127 -9.092 -3.666 1.00 10.22 C ATOM 389 CE2 PHE A 27 -16.901 -9.553 -4.403 1.00 10.15 C ATOM 390 CZ PHE A 27 -18.258 -9.519 -4.651 1.00 10.49 C ATOM 0 H PHE A 27 -14.759 -7.111 -1.825 1.00 7.89 H new ATOM 0 HA PHE A 27 -17.406 -6.262 -0.980 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -15.821 -8.838 -0.632 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -17.462 -8.610 -0.060 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -19.324 -8.366 -1.673 1.00 9.62 H new ATOM 0 HD2 PHE A 27 -15.354 -9.191 -2.981 1.00 9.55 H new ATOM 0 HE1 PHE A 27 -20.190 -9.066 -3.858 1.00 10.22 H new ATOM 0 HE2 PHE A 27 -16.219 -9.886 -5.171 1.00 10.15 H new ATOM 0 HZ PHE A 27 -18.640 -9.826 -5.614 1.00 10.49 H new HETATM 400 N DBU A 28 -17.089 -5.902 1.466 1.00 9.89 N HETATM 401 CA DBU A 28 -16.851 -5.629 2.792 1.00 10.57 C HETATM 402 CB DBU A 28 -16.808 -4.359 3.221 1.00 10.98 C HETATM 403 CG DBU A 28 -17.014 -3.243 2.248 1.00 10.75 C HETATM 404 C DBU A 28 -16.650 -6.770 3.773 1.00 11.11 C HETATM 405 O DBU A 28 -15.791 -6.706 4.663 1.00 11.49 O HETATM 0 HG3 DBU A 28 -16.248 -3.289 1.474 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -17.999 -3.337 1.790 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -16.946 -2.288 2.770 1.00 10.75 H new HETATM 0 HB DBU A 28 -16.624 -4.142 4.273 1.00 10.98 H new ATOM 411 N GLY A 29 -17.439 -7.815 3.607 1.00 11.33 N ATOM 412 CA GLY A 29 -17.329 -8.987 4.448 1.00 12.06 C ATOM 413 C GLY A 29 -18.199 -10.112 3.935 1.00 12.60 C ATOM 414 O GLY A 29 -17.894 -10.727 2.910 1.00 12.81 O ATOM 0 H GLY A 29 -18.165 -7.874 2.893 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -16.290 -9.315 4.485 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -17.620 -8.735 5.468 1.00 12.06 H new ATOM 418 N LYS A 30 -19.288 -10.374 4.637 1.00 13.01 N ATOM 419 CA LYS A 30 -20.264 -11.365 4.210 1.00 13.70 C ATOM 420 C LYS A 30 -21.617 -10.689 4.033 1.00 14.21 C ATOM 421 O LYS A 30 -22.246 -10.776 2.984 1.00 14.40 O ATOM 422 CB LYS A 30 -20.377 -12.504 5.230 1.00 14.03 C ATOM 423 CG LYS A 30 -19.068 -13.236 5.481 1.00 14.67 C ATOM 424 CD LYS A 30 -18.504 -13.834 4.201 1.00 14.85 C ATOM 425 CE LYS A 30 -17.214 -14.596 4.463 1.00 15.39 C ATOM 426 NZ LYS A 30 -16.600 -15.093 3.204 1.00 15.72 N ATOM 0 H LYS A 30 -19.521 -9.909 5.515 1.00 13.01 H new ATOM 0 HA LYS A 30 -19.937 -11.794 3.263 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -20.743 -12.099 6.174 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -21.121 -13.220 4.880 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -18.342 -12.546 5.911 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -19.228 -14.028 6.213 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -19.240 -14.504 3.756 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -18.318 -13.040 3.478 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -16.507 -13.947 4.980 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -17.417 -15.438 5.125 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -15.723 -15.607 3.425 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -17.264 -15.732 2.723 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -16.382 -14.288 2.582 1.00 15.72 H new ATOM 440 N LYS A 31 -22.035 -10.007 5.085 1.00 14.58 N ATOM 441 CA LYS A 31 -23.268 -9.245 5.099 1.00 15.24 C ATOM 442 C LYS A 31 -23.142 -8.141 6.143 1.00 15.53 C ATOM 443 O LYS A 31 -23.028 -6.963 5.752 1.00 15.77 O ATOM 444 CB LYS A 31 -24.462 -10.166 5.403 1.00 15.70 C ATOM 445 CG LYS A 31 -25.830 -9.511 5.226 1.00 16.08 C ATOM 446 CD LYS A 31 -26.243 -8.694 6.441 1.00 16.54 C ATOM 447 CE LYS A 31 -26.459 -9.574 7.666 1.00 17.12 C ATOM 448 NZ LYS A 31 -27.667 -10.434 7.540 1.00 17.62 N ATOM 449 OXT LYS A 31 -23.080 -8.466 7.345 1.00 15.66 O ATOM 0 H LYS A 31 -21.520 -9.967 5.964 1.00 14.58 H new ATOM 0 HA LYS A 31 -23.444 -8.796 4.121 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -24.405 -11.040 4.754 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -24.375 -10.525 6.429 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -25.810 -8.866 4.347 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -26.577 -10.282 5.039 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -25.476 -7.951 6.658 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -27.160 -8.149 6.218 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -25.582 -10.204 7.817 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -26.555 -8.944 8.550 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -27.839 -10.925 8.441 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -28.490 -9.844 7.304 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -27.517 -11.135 6.787 1.00 17.62 H new TER 463 LYS A 31