USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 hydrogens (7 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 Single : A 1 GLY N :NH3+ -150:sc= -0.0517 (180deg=-0.938) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -160:sc= -0.132 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 79:sc= 1.19 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0104) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.824 8.834 8.872 1.00 2.35 N ATOM 2 CA GLY A 1 -15.088 8.186 8.421 1.00 1.58 C ATOM 3 C GLY A 1 -14.874 7.233 7.262 1.00 1.16 C ATOM 4 O GLY A 1 -13.738 6.843 6.977 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.884 9.042 9.889 1.00 2.35 H new ATOM 0 H2 GLY A 1 -13.024 8.193 8.696 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.681 9.719 8.345 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -15.531 7.643 9.256 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.801 8.956 8.127 1.00 1.58 H new ATOM 10 N ILE A 2 -15.975 6.873 6.581 1.00 1.20 N ATOM 11 CA ILE A 2 -15.941 5.946 5.429 1.00 1.08 C ATOM 12 C ILE A 2 -15.194 6.576 4.240 1.00 1.43 C ATOM 13 O ILE A 2 -14.367 5.917 3.597 1.00 2.45 O ATOM 14 CB ILE A 2 -17.374 5.523 4.973 1.00 1.15 C ATOM 15 CG1 ILE A 2 -18.285 5.248 6.183 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.317 4.280 4.080 1.00 1.45 C ATOM 17 CD1 ILE A 2 -19.703 5.761 6.014 1.00 1.69 C ATOM 0 H ILE A 2 -16.910 7.212 6.809 1.00 1.20 H new ATOM 0 HA ILE A 2 -15.411 5.054 5.762 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.792 6.352 4.403 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -18.317 4.174 6.365 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.846 5.708 7.068 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.327 4.004 3.775 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.717 4.494 3.196 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -16.867 3.455 4.633 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -20.283 5.529 6.908 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -19.684 6.840 5.864 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -20.162 5.282 5.149 1.00 1.69 H new ATOM 29 N GLY A 3 -15.490 7.859 3.971 1.00 1.01 N ATOM 30 CA GLY A 3 -14.848 8.585 2.875 1.00 1.23 C ATOM 31 C GLY A 3 -13.378 8.885 3.140 1.00 0.93 C ATOM 32 O GLY A 3 -12.588 9.015 2.199 1.00 1.16 O ATOM 0 H GLY A 3 -16.168 8.409 4.499 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -14.934 8.000 1.959 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.380 9.522 2.706 1.00 1.23 H new ATOM 36 N ALA A 4 -13.016 8.977 4.430 1.00 0.96 N ATOM 37 CA ALA A 4 -11.637 9.252 4.846 1.00 0.91 C ATOM 38 C ALA A 4 -10.763 8.001 4.720 1.00 0.91 C ATOM 39 O ALA A 4 -9.648 8.071 4.195 1.00 1.37 O ATOM 40 CB ALA A 4 -11.609 9.786 6.271 1.00 1.32 C ATOM 0 H ALA A 4 -13.668 8.863 5.206 1.00 0.96 H new ATOM 0 HA ALA A 4 -11.228 10.013 4.182 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.578 9.985 6.565 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -12.187 10.709 6.325 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -12.042 9.047 6.945 1.00 1.32 H new ATOM 46 N VAL A 5 -11.291 6.851 5.183 1.00 0.84 N ATOM 47 CA VAL A 5 -10.562 5.571 5.109 1.00 0.86 C ATOM 48 C VAL A 5 -10.515 5.032 3.670 1.00 0.72 C ATOM 49 O VAL A 5 -9.646 4.229 3.332 1.00 0.86 O ATOM 50 CB VAL A 5 -11.144 4.479 6.060 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.833 4.813 7.512 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.651 4.281 5.874 1.00 1.11 C ATOM 0 H VAL A 5 -12.215 6.783 5.610 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.549 5.792 5.444 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.660 3.539 5.794 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -11.247 4.040 8.160 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.753 4.863 7.651 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -11.276 5.776 7.767 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -13.004 3.511 6.560 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -13.169 5.217 6.082 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.854 3.974 4.848 1.00 1.11 H new ATOM 62 N LEU A 6 -11.459 5.493 2.834 1.00 0.63 N ATOM 63 CA LEU A 6 -11.532 5.083 1.429 1.00 0.66 C ATOM 64 C LEU A 6 -10.620 5.959 0.558 1.00 0.68 C ATOM 65 O LEU A 6 -10.055 5.483 -0.430 1.00 1.05 O ATOM 66 CB LEU A 6 -12.984 5.162 0.928 1.00 0.80 C ATOM 67 CG LEU A 6 -13.340 4.235 -0.246 1.00 0.91 C ATOM 68 CD1 LEU A 6 -14.794 3.796 -0.153 1.00 1.08 C ATOM 69 CD2 LEU A 6 -13.084 4.925 -1.581 1.00 1.13 C ATOM 0 H LEU A 6 -12.185 6.154 3.112 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.188 4.051 1.354 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.648 4.933 1.761 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.190 6.190 0.629 1.00 0.80 H new ATOM 0 HG LEU A 6 -12.701 3.354 -0.187 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -15.030 3.140 -0.991 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -14.953 3.260 0.783 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -15.441 4.672 -0.184 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -13.343 4.249 -2.396 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -13.695 5.825 -1.648 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -12.031 5.195 -1.655 1.00 1.13 H new ATOM 81 N LYS A 7 -10.476 7.236 0.950 1.00 0.57 N ATOM 82 CA LYS A 7 -9.634 8.193 0.219 1.00 0.64 C ATOM 83 C LYS A 7 -8.160 8.112 0.641 1.00 0.66 C ATOM 84 O LYS A 7 -7.289 8.640 -0.057 1.00 0.74 O ATOM 85 CB LYS A 7 -10.152 9.623 0.423 1.00 0.73 C ATOM 86 CG LYS A 7 -11.371 9.971 -0.427 1.00 1.05 C ATOM 87 CD LYS A 7 -10.973 10.490 -1.803 1.00 1.19 C ATOM 88 CE LYS A 7 -12.191 10.828 -2.647 1.00 1.59 C ATOM 89 NZ LYS A 7 -11.808 11.381 -3.976 1.00 1.52 N1+ ATOM 0 H LYS A 7 -10.934 7.629 1.772 1.00 0.57 H new ATOM 0 HA LYS A 7 -9.692 7.927 -0.837 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -10.404 9.760 1.474 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -9.350 10.325 0.194 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -11.999 9.088 -0.540 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -11.969 10.724 0.086 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -10.349 11.377 -1.692 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -10.371 9.739 -2.316 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -12.796 9.932 -2.787 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -12.811 11.552 -2.117 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -12.666 11.599 -4.522 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -11.252 12.250 -3.843 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -11.238 10.681 -4.492 1.00 1.52 H new ATOM 103 N VAL A 8 -7.886 7.458 1.780 1.00 0.65 N ATOM 104 CA VAL A 8 -6.510 7.316 2.278 1.00 0.75 C ATOM 105 C VAL A 8 -6.001 5.873 2.095 1.00 0.73 C ATOM 106 O VAL A 8 -4.820 5.672 1.794 1.00 1.09 O ATOM 107 CB VAL A 8 -6.378 7.759 3.772 1.00 0.88 C ATOM 108 CG1 VAL A 8 -4.939 7.639 4.278 1.00 0.99 C ATOM 109 CG2 VAL A 8 -6.861 9.195 3.959 1.00 0.86 C ATOM 0 H VAL A 8 -8.594 7.022 2.370 1.00 0.65 H new ATOM 0 HA VAL A 8 -5.886 7.982 1.682 1.00 0.75 H new ATOM 0 HB VAL A 8 -7.006 7.086 4.356 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -4.892 7.957 5.320 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -4.611 6.603 4.199 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -4.288 8.272 3.676 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.759 9.480 5.006 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -6.262 9.864 3.341 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.908 9.268 3.663 1.00 0.86 H new ATOM 119 N LEU A 9 -6.886 4.882 2.278 1.00 0.61 N ATOM 120 CA LEU A 9 -6.507 3.469 2.128 1.00 0.66 C ATOM 121 C LEU A 9 -6.852 2.933 0.736 1.00 0.63 C ATOM 122 O LEU A 9 -6.069 2.179 0.151 1.00 0.80 O ATOM 123 CB LEU A 9 -7.182 2.602 3.201 1.00 0.82 C ATOM 124 CG LEU A 9 -6.635 2.758 4.626 1.00 0.99 C ATOM 125 CD1 LEU A 9 -7.271 3.950 5.329 1.00 1.17 C ATOM 126 CD2 LEU A 9 -6.872 1.486 5.425 1.00 1.19 C ATOM 0 H LEU A 9 -7.863 5.031 2.529 1.00 0.61 H new ATOM 0 HA LEU A 9 -5.426 3.415 2.255 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.247 2.835 3.213 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -7.088 1.556 2.908 1.00 0.82 H new ATOM 0 HG LEU A 9 -5.562 2.937 4.559 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.865 4.037 6.337 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -7.054 4.860 4.770 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -8.350 3.807 5.384 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -6.479 1.611 6.434 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -7.942 1.282 5.475 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -6.366 0.652 4.939 1.00 1.19 H new ATOM 138 N THR A 10 -8.024 3.324 0.212 1.00 0.58 N ATOM 139 CA THR A 10 -8.469 2.873 -1.109 1.00 0.70 C ATOM 140 C THR A 10 -8.106 3.909 -2.188 1.00 0.70 C ATOM 141 O THR A 10 -8.968 4.636 -2.701 1.00 0.88 O ATOM 142 CB THR A 10 -9.996 2.577 -1.127 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.418 2.065 0.145 1.00 0.97 O ATOM 144 CG2 THR A 10 -10.353 1.565 -2.213 1.00 1.05 C ATOM 0 H THR A 10 -8.677 3.950 0.684 1.00 0.58 H new ATOM 0 HA THR A 10 -7.948 1.942 -1.332 1.00 0.70 H new ATOM 0 HB THR A 10 -10.509 3.515 -1.338 1.00 0.82 H new ATOM 0 HG1 THR A 10 -11.271 1.594 0.041 1.00 0.97 H new ATOM 0 HG21 THR A 10 -11.427 1.380 -2.199 1.00 1.05 H new ATOM 0 HG22 THR A 10 -10.066 1.960 -3.187 1.00 1.05 H new ATOM 0 HG23 THR A 10 -9.822 0.631 -2.029 1.00 1.05 H new ATOM 152 N THR A 11 -6.806 3.972 -2.505 1.00 0.59 N ATOM 153 CA THR A 11 -6.276 4.895 -3.519 1.00 0.70 C ATOM 154 C THR A 11 -5.041 4.306 -4.200 1.00 0.80 C ATOM 155 O THR A 11 -4.926 4.344 -5.429 1.00 1.51 O ATOM 156 CB THR A 11 -5.910 6.275 -2.922 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.221 6.110 -1.676 1.00 0.51 O ATOM 158 CG2 THR A 11 -7.154 7.128 -2.713 1.00 0.76 C ATOM 0 H THR A 11 -6.094 3.387 -2.068 1.00 0.59 H new ATOM 0 HA THR A 11 -7.071 5.036 -4.251 1.00 0.70 H new ATOM 0 HB THR A 11 -5.257 6.785 -3.630 1.00 0.65 H new ATOM 0 HG1 THR A 11 -4.993 6.990 -1.309 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.868 8.092 -2.293 1.00 0.76 H new ATOM 0 HG22 THR A 11 -7.654 7.283 -3.669 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.832 6.620 -2.027 1.00 0.76 H new ATOM 166 N GLY A 12 -4.123 3.765 -3.386 1.00 0.88 N ATOM 167 CA GLY A 12 -2.901 3.165 -3.904 1.00 0.94 C ATOM 168 C GLY A 12 -2.570 1.854 -3.218 1.00 0.89 C ATOM 169 O GLY A 12 -2.055 1.850 -2.095 1.00 0.98 O ATOM 0 H GLY A 12 -4.210 3.734 -2.370 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -3.008 2.995 -4.975 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.073 3.861 -3.772 1.00 0.94 H new ATOM 173 N LEU A 13 -2.869 0.744 -3.899 1.00 0.80 N ATOM 174 CA LEU A 13 -2.615 -0.598 -3.367 1.00 0.75 C ATOM 175 C LEU A 13 -1.265 -1.182 -3.840 1.00 0.67 C ATOM 176 O LEU A 13 -0.594 -1.842 -3.041 1.00 0.63 O ATOM 177 CB LEU A 13 -3.762 -1.550 -3.738 1.00 0.84 C ATOM 178 CG LEU A 13 -5.100 -1.270 -3.042 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.938 -0.287 -3.850 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.866 -2.567 -2.819 1.00 1.20 C ATOM 0 H LEU A 13 -3.291 0.749 -4.828 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.560 -0.500 -2.283 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -3.916 -1.504 -4.816 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.456 -2.569 -3.503 1.00 0.84 H new ATOM 0 HG LEU A 13 -4.891 -0.819 -2.072 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.882 -0.105 -3.336 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.395 0.652 -3.956 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.137 -0.704 -4.837 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -6.813 -2.350 -2.324 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -6.060 -3.045 -3.779 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -5.275 -3.236 -2.194 1.00 1.20 H new ATOM 192 N PRO A 14 -0.822 -0.969 -5.132 1.00 0.71 N ATOM 193 CA PRO A 14 0.468 -1.517 -5.628 1.00 0.73 C ATOM 194 C PRO A 14 1.704 -0.911 -4.947 1.00 0.75 C ATOM 195 O PRO A 14 2.810 -1.446 -5.079 1.00 0.92 O ATOM 196 CB PRO A 14 0.472 -1.162 -7.123 1.00 0.85 C ATOM 197 CG PRO A 14 -0.937 -0.817 -7.456 1.00 0.91 C ATOM 198 CD PRO A 14 -1.510 -0.217 -6.209 1.00 0.81 C ATOM 0 HA PRO A 14 0.533 -2.585 -5.418 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.139 -0.324 -7.325 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.823 -2.001 -7.724 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.982 -0.113 -8.287 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.497 -1.702 -7.758 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -1.309 0.853 -6.146 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.592 -0.342 -6.161 1.00 0.81 H new ATOM 206 N ALA A 15 1.504 0.198 -4.213 1.00 0.67 N ATOM 207 CA ALA A 15 2.595 0.882 -3.504 1.00 0.73 C ATOM 208 C ALA A 15 3.051 0.091 -2.272 1.00 0.73 C ATOM 209 O ALA A 15 4.254 -0.044 -2.026 1.00 0.88 O ATOM 210 CB ALA A 15 2.169 2.289 -3.107 1.00 0.80 C ATOM 0 H ALA A 15 0.592 0.640 -4.096 1.00 0.67 H new ATOM 0 HA ALA A 15 3.443 0.949 -4.185 1.00 0.73 H new ATOM 0 HB1 ALA A 15 2.987 2.783 -2.583 1.00 0.80 H new ATOM 0 HB2 ALA A 15 1.915 2.858 -4.001 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.299 2.235 -2.452 1.00 0.80 H new ATOM 216 N LEU A 16 2.077 -0.446 -1.515 1.00 0.64 N ATOM 217 CA LEU A 16 2.362 -1.241 -0.312 1.00 0.67 C ATOM 218 C LEU A 16 2.899 -2.629 -0.674 1.00 0.63 C ATOM 219 O LEU A 16 3.745 -3.176 0.039 1.00 0.76 O ATOM 220 CB LEU A 16 1.104 -1.373 0.556 1.00 0.75 C ATOM 221 CG LEU A 16 0.807 -0.178 1.470 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.687 -0.069 1.729 1.00 1.20 C ATOM 223 CD2 LEU A 16 1.563 -0.302 2.790 1.00 1.23 C ATOM 0 H LEU A 16 1.083 -0.342 -1.718 1.00 0.64 H new ATOM 0 HA LEU A 16 3.132 -0.717 0.255 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.247 -1.530 -0.098 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.201 -2.266 1.174 1.00 0.75 H new ATOM 0 HG LEU A 16 1.144 0.728 0.966 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.882 0.784 2.379 1.00 1.20 H new ATOM 0 HD12 LEU A 16 -1.211 0.068 0.783 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.040 -0.981 2.211 1.00 1.20 H new ATOM 0 HD21 LEU A 16 1.336 0.557 3.421 1.00 1.23 H new ATOM 0 HD22 LEU A 16 1.259 -1.217 3.299 1.00 1.23 H new ATOM 0 HD23 LEU A 16 2.635 -0.335 2.594 1.00 1.23 H new ATOM 235 N ILE A 17 2.410 -3.178 -1.802 1.00 0.53 N ATOM 236 CA ILE A 17 2.837 -4.500 -2.299 1.00 0.52 C ATOM 237 C ILE A 17 4.281 -4.425 -2.830 1.00 0.53 C ATOM 238 O ILE A 17 5.078 -5.349 -2.624 1.00 0.63 O ATOM 239 CB ILE A 17 1.889 -5.040 -3.427 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.383 -4.791 -3.111 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.139 -6.532 -3.704 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.128 -5.353 -1.784 1.00 0.64 C ATOM 0 H ILE A 17 1.713 -2.722 -2.391 1.00 0.53 H new ATOM 0 HA ILE A 17 2.786 -5.194 -1.460 1.00 0.52 H new ATOM 0 HB ILE A 17 2.131 -4.474 -4.327 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.204 -3.716 -3.120 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.212 -5.220 -3.917 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.466 -6.874 -4.490 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.172 -6.675 -4.023 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.957 -7.106 -2.796 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.187 -5.119 -1.673 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.008 -6.434 -1.770 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.430 -4.907 -0.961 1.00 0.64 H new ATOM 254 N SER A 18 4.603 -3.303 -3.499 1.00 0.53 N ATOM 255 CA SER A 18 5.943 -3.071 -4.055 1.00 0.60 C ATOM 256 C SER A 18 6.957 -2.743 -2.953 1.00 0.59 C ATOM 257 O SER A 18 8.142 -3.064 -3.079 1.00 0.88 O ATOM 258 CB SER A 18 5.902 -1.936 -5.080 1.00 0.73 C ATOM 259 OG SER A 18 5.117 -2.293 -6.204 1.00 0.80 O ATOM 0 H SER A 18 3.947 -2.540 -3.667 1.00 0.53 H new ATOM 0 HA SER A 18 6.262 -3.990 -4.547 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.493 -1.038 -4.617 1.00 0.73 H new ATOM 0 HB3 SER A 18 6.915 -1.695 -5.402 1.00 0.73 H new ATOM 0 HG SER A 18 4.167 -2.192 -5.985 1.00 0.80 H new ATOM 265 N TRP A 19 6.472 -2.114 -1.867 1.00 0.49 N ATOM 266 CA TRP A 19 7.319 -1.751 -0.722 1.00 0.54 C ATOM 267 C TRP A 19 7.660 -2.980 0.129 1.00 0.50 C ATOM 268 O TRP A 19 8.784 -3.099 0.632 1.00 0.59 O ATOM 269 CB TRP A 19 6.631 -0.688 0.138 1.00 0.68 C ATOM 270 CG TRP A 19 7.076 0.715 -0.173 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.660 1.501 -1.211 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.022 1.505 0.554 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.294 2.726 -1.170 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.139 2.767 -0.089 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.814 1.300 1.709 1.00 0.84 C ATOM 276 CZ2 TRP A 19 8.980 3.810 0.347 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.656 2.309 2.154 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.747 3.568 1.485 1.00 1.24 C ATOM 0 H TRP A 19 5.493 -1.847 -1.761 1.00 0.49 H new ATOM 0 HA TRP A 19 8.250 -1.341 -1.113 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.553 -0.759 -0.004 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.828 -0.899 1.189 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.938 1.205 -1.957 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.156 3.483 -1.839 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.763 0.362 2.242 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.028 4.753 -0.177 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.261 2.138 3.032 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.411 4.333 1.861 1.00 1.24 H new ATOM 289 N ILE A 20 6.685 -3.899 0.273 1.00 0.52 N ATOM 290 CA ILE A 20 6.882 -5.140 1.048 1.00 0.56 C ATOM 291 C ILE A 20 7.726 -6.155 0.260 1.00 0.59 C ATOM 292 O ILE A 20 8.474 -6.938 0.850 1.00 0.75 O ATOM 293 CB ILE A 20 5.541 -5.802 1.498 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.577 -6.037 0.320 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.864 -4.961 2.571 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.611 -7.451 -0.219 1.00 1.33 C ATOM 0 H ILE A 20 5.755 -3.806 -0.136 1.00 0.52 H new ATOM 0 HA ILE A 20 7.416 -4.846 1.952 1.00 0.56 H new ATOM 0 HB ILE A 20 5.792 -6.779 1.911 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.562 -5.804 0.640 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.824 -5.344 -0.485 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.931 -5.438 2.872 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.523 -4.874 3.435 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.652 -3.968 2.175 1.00 1.12 H new ATOM 0 HD11 ILE A 20 3.907 -7.542 -1.046 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.616 -7.682 -0.571 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.334 -8.148 0.572 1.00 1.33 H new ATOM 308 N LYS A 21 7.593 -6.120 -1.079 1.00 0.54 N ATOM 309 CA LYS A 21 8.347 -7.010 -1.972 1.00 0.66 C ATOM 310 C LYS A 21 9.800 -6.544 -2.118 1.00 0.60 C ATOM 311 O LYS A 21 10.707 -7.366 -2.271 1.00 0.70 O ATOM 312 CB LYS A 21 7.682 -7.083 -3.349 1.00 0.79 C ATOM 313 CG LYS A 21 6.484 -8.018 -3.399 1.00 1.01 C ATOM 314 CD LYS A 21 5.926 -8.141 -4.808 1.00 1.03 C ATOM 315 CE LYS A 21 4.836 -9.199 -4.881 1.00 1.13 C ATOM 316 NZ LYS A 21 4.222 -9.275 -6.236 1.00 1.58 N1+ ATOM 0 H LYS A 21 6.966 -5.480 -1.565 1.00 0.54 H new ATOM 0 HA LYS A 21 8.347 -8.004 -1.526 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.364 -6.083 -3.643 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.419 -7.411 -4.082 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.776 -9.003 -3.036 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.706 -7.649 -2.730 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.524 -7.179 -5.127 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.730 -8.396 -5.499 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.255 -10.170 -4.618 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.064 -8.975 -4.145 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.484 -10.008 -6.242 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.799 -8.356 -6.477 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.953 -9.514 -6.936 1.00 1.58 H new ATOM 330 N ARG A 22 10.005 -5.217 -2.059 1.00 0.56 N ATOM 331 CA ARG A 22 11.345 -4.622 -2.163 1.00 0.56 C ATOM 332 C ARG A 22 12.087 -4.687 -0.822 1.00 0.52 C ATOM 333 O ARG A 22 13.320 -4.703 -0.792 1.00 0.66 O ATOM 334 CB ARG A 22 11.255 -3.171 -2.643 1.00 0.63 C ATOM 335 CG ARG A 22 11.003 -3.038 -4.138 1.00 0.92 C ATOM 336 CD ARG A 22 10.922 -1.581 -4.567 1.00 1.04 C ATOM 337 NE ARG A 22 10.670 -1.447 -6.006 1.00 1.25 N ATOM 338 CZ ARG A 22 10.522 -0.281 -6.651 1.00 1.56 C ATOM 339 NH1 ARG A 22 10.596 0.880 -6.004 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.296 -0.281 -7.957 1.00 2.06 N ATOM 0 H ARG A 22 9.256 -4.535 -1.939 1.00 0.56 H new ATOM 0 HA ARG A 22 11.909 -5.202 -2.894 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.454 -2.667 -2.102 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.182 -2.656 -2.392 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.802 -3.535 -4.687 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.074 -3.546 -4.397 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.127 -1.083 -4.011 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.854 -1.076 -4.313 1.00 1.04 H new ATOM 0 HE ARG A 22 10.602 -2.303 -6.556 1.00 1.25 H new ATOM 0 HH11 ARG A 22 10.768 0.894 -4.999 1.00 1.61 H new ATOM 0 HH12 ARG A 22 10.481 1.756 -6.514 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.236 -1.164 -8.464 1.00 2.06 H new ATOM 0 HH22 ARG A 22 10.182 0.602 -8.455 1.00 2.06 H new ATOM 354 N LYS A 23 11.319 -4.729 0.280 1.00 0.54 N ATOM 355 CA LYS A 23 11.885 -4.813 1.632 1.00 0.58 C ATOM 356 C LYS A 23 12.150 -6.268 2.037 1.00 0.55 C ATOM 357 O LYS A 23 12.995 -6.532 2.898 1.00 0.59 O ATOM 358 CB LYS A 23 10.947 -4.157 2.646 1.00 0.76 C ATOM 359 CG LYS A 23 11.127 -2.652 2.756 1.00 0.87 C ATOM 360 CD LYS A 23 10.228 -2.060 3.831 1.00 0.92 C ATOM 361 CE LYS A 23 10.605 -0.620 4.146 1.00 1.04 C ATOM 362 NZ LYS A 23 11.835 -0.532 4.983 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.300 -4.706 0.257 1.00 0.54 H new ATOM 0 HA LYS A 23 12.836 -4.280 1.625 1.00 0.58 H new ATOM 0 HB2 LYS A 23 9.916 -4.372 2.366 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.112 -4.607 3.625 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.168 -2.425 2.985 1.00 0.87 H new ATOM 0 HG3 LYS A 23 10.903 -2.187 1.796 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.190 -2.101 3.501 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.299 -2.662 4.737 1.00 0.92 H new ATOM 0 HE2 LYS A 23 10.761 -0.075 3.215 1.00 1.04 H new ATOM 0 HE3 LYS A 23 9.778 -0.135 4.665 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.007 0.460 5.244 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 11.710 -1.100 5.845 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.648 -0.894 4.445 1.00 1.28 H new ATOM 376 N ARG A 24 11.422 -7.200 1.406 1.00 0.60 N ATOM 377 CA ARG A 24 11.566 -8.634 1.679 1.00 0.70 C ATOM 378 C ARG A 24 12.614 -9.269 0.758 1.00 0.66 C ATOM 379 O ARG A 24 13.315 -10.201 1.162 1.00 0.76 O ATOM 380 CB ARG A 24 10.218 -9.338 1.500 1.00 0.89 C ATOM 381 CG ARG A 24 9.980 -10.483 2.474 1.00 1.36 C ATOM 382 CD ARG A 24 8.621 -11.124 2.245 1.00 1.41 C ATOM 383 NE ARG A 24 8.338 -12.185 3.216 1.00 1.42 N ATOM 384 CZ ARG A 24 7.215 -12.917 3.237 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.248 -12.721 2.343 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.061 -13.853 4.162 1.00 1.78 N ATOM 0 H ARG A 24 10.722 -6.982 0.697 1.00 0.60 H new ATOM 0 HA ARG A 24 11.902 -8.752 2.709 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.419 -8.605 1.616 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.153 -9.722 0.482 1.00 0.89 H new ATOM 0 HG2 ARG A 24 10.763 -11.232 2.357 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.043 -10.113 3.497 1.00 1.36 H new ATOM 0 HD2 ARG A 24 7.846 -10.360 2.308 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.581 -11.536 1.237 1.00 1.41 H new ATOM 0 HE ARG A 24 9.045 -12.380 3.925 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.354 -12.004 1.626 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.401 -13.288 2.375 1.00 1.76 H new ATOM 0 HH21 ARG A 24 7.794 -14.013 4.853 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.209 -14.413 4.184 1.00 1.78 H new ATOM 400 N GLN A 25 12.711 -8.754 -0.478 1.00 0.59 N ATOM 401 CA GLN A 25 13.672 -9.260 -1.466 1.00 0.62 C ATOM 402 C GLN A 25 15.015 -8.530 -1.365 1.00 0.58 C ATOM 403 O GLN A 25 16.073 -9.160 -1.444 1.00 0.68 O ATOM 404 CB GLN A 25 13.109 -9.128 -2.887 1.00 0.70 C ATOM 405 CG GLN A 25 11.979 -10.106 -3.198 1.00 1.11 C ATOM 406 CD GLN A 25 11.421 -9.960 -4.607 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.141 -9.634 -5.555 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.123 -10.201 -4.751 1.00 1.28 N ATOM 0 H GLN A 25 12.133 -7.985 -0.816 1.00 0.59 H new ATOM 0 HA GLN A 25 13.840 -10.315 -1.248 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.745 -8.110 -3.030 1.00 0.70 H new ATOM 0 HB3 GLN A 25 13.916 -9.281 -3.603 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.343 -11.125 -3.064 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.173 -9.958 -2.479 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.561 -10.468 -3.943 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.688 -10.119 -5.670 1.00 1.28 H new ATOM 417 N GLN A 26 14.960 -7.202 -1.190 1.00 0.55 N ATOM 418 CA GLN A 26 16.168 -6.381 -1.074 1.00 0.64 C ATOM 419 C GLN A 26 16.401 -5.947 0.376 1.00 0.76 C ATOM 420 O GLN A 26 17.495 -6.109 0.917 1.00 0.87 O ATOM 421 CB GLN A 26 16.083 -5.153 -1.991 1.00 0.78 C ATOM 422 CG GLN A 26 16.239 -5.479 -3.469 1.00 0.82 C ATOM 423 CD GLN A 26 16.139 -4.249 -4.348 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.055 -3.880 -4.798 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.275 -3.608 -4.597 1.00 1.13 N ATOM 0 H GLN A 26 14.089 -6.675 -1.126 1.00 0.55 H new ATOM 0 HA GLN A 26 17.015 -6.990 -1.389 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.123 -4.661 -1.836 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.856 -4.441 -1.702 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.203 -5.961 -3.632 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.471 -6.195 -3.763 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.151 -3.951 -4.202 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.272 -2.773 -5.183 1.00 1.13 H new HETATM 434 N NH2 A 27 15.361 -5.393 0.996 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.685 3.256 2.145 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.519 2.872 3.976 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.385 3.988 4.198 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.020 5.023 3.277 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.620 3.219 2.921 1.00 1.17 C HETATM 443 CC5 3UQ A 101 5.927 4.547 2.488 1.00 1.11 C