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+ -142:sc= 0.0406 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -87:sc= 1.29 USER MOD Single : A 11 THR OG1 : rot -95:sc= 0.361 USER MOD Single : A 18 SER OG : rot 93:sc= 1.24 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0082) 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 -13.315 9.669 8.969 1.00 2.35 N ATOM 2 CA GLY A 1 -14.543 8.832 8.869 1.00 1.58 C ATOM 3 C GLY A 1 -14.447 7.784 7.776 1.00 1.16 C ATOM 4 O GLY A 1 -13.359 7.535 7.242 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.113 9.870 9.969 1.00 2.35 H new ATOM 0 H2 GLY A 1 -12.512 9.159 8.549 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.462 10.563 8.459 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -14.721 8.339 9.825 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.402 9.475 8.676 1.00 1.58 H new ATOM 10 N ILE A 2 -15.600 7.185 7.432 1.00 1.20 N ATOM 11 CA ILE A 2 -15.684 6.140 6.389 1.00 1.08 C ATOM 12 C ILE A 2 -15.226 6.649 5.012 1.00 1.43 C ATOM 13 O ILE A 2 -14.562 5.921 4.264 1.00 2.45 O ATOM 14 CB ILE A 2 -17.114 5.527 6.270 1.00 1.15 C ATOM 15 CG1 ILE A 2 -18.228 6.595 6.308 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.334 4.504 7.373 1.00 1.45 C ATOM 17 CD1 ILE A 2 -18.630 7.113 4.942 1.00 1.69 C ATOM 0 H ILE A 2 -16.497 7.408 7.864 1.00 1.20 H new ATOM 0 HA ILE A 2 -15.000 5.355 6.713 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.173 5.042 5.296 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -19.105 6.173 6.798 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.893 7.433 6.919 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.335 4.081 7.283 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.594 3.708 7.284 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.231 4.988 8.344 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -19.417 7.859 5.053 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -17.766 7.566 4.456 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -18.997 6.287 4.333 1.00 1.69 H new ATOM 29 N GLY A 3 -15.570 7.910 4.706 1.00 1.01 N ATOM 30 CA GLY A 3 -15.198 8.524 3.432 1.00 1.23 C ATOM 31 C GLY A 3 -13.706 8.811 3.322 1.00 0.93 C ATOM 32 O GLY A 3 -13.124 8.677 2.241 1.00 1.16 O ATOM 0 H GLY A 3 -16.104 8.519 5.326 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.497 7.865 2.617 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.751 9.455 3.308 1.00 1.23 H new ATOM 36 N ALA A 4 -13.087 9.184 4.455 1.00 0.96 N ATOM 37 CA ALA A 4 -11.652 9.488 4.508 1.00 0.91 C ATOM 38 C ALA A 4 -10.806 8.216 4.377 1.00 0.91 C ATOM 39 O ALA A 4 -9.854 8.180 3.587 1.00 1.37 O ATOM 40 CB ALA A 4 -11.316 10.225 5.798 1.00 1.32 C ATOM 0 H ALA A 4 -13.565 9.282 5.351 1.00 0.96 H new ATOM 0 HA ALA A 4 -11.413 10.133 3.662 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.249 10.444 5.824 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.879 11.157 5.842 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.579 9.602 6.652 1.00 1.32 H new ATOM 46 N VAL A 5 -11.181 7.166 5.135 1.00 0.84 N ATOM 47 CA VAL A 5 -10.465 5.874 5.104 1.00 0.86 C ATOM 48 C VAL A 5 -10.608 5.180 3.741 1.00 0.72 C ATOM 49 O VAL A 5 -9.660 4.557 3.256 1.00 0.86 O ATOM 50 CB VAL A 5 -10.916 4.901 6.235 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.313 5.323 7.567 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.438 4.806 6.352 1.00 1.11 C ATOM 0 H VAL A 5 -11.975 7.187 5.775 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.416 6.118 5.274 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.550 3.909 5.968 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -10.637 4.634 8.347 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.225 5.306 7.496 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.644 6.332 7.813 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -12.699 4.116 7.154 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.848 5.791 6.574 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.853 4.443 5.412 1.00 1.11 H new ATOM 62 N LEU A 6 -11.799 5.314 3.129 1.00 0.63 N ATOM 63 CA LEU A 6 -12.078 4.723 1.813 1.00 0.66 C ATOM 64 C LEU A 6 -11.344 5.473 0.696 1.00 0.68 C ATOM 65 O LEU A 6 -10.933 4.865 -0.297 1.00 1.05 O ATOM 66 CB LEU A 6 -13.588 4.716 1.531 1.00 0.80 C ATOM 67 CG LEU A 6 -14.368 3.531 2.118 1.00 0.91 C ATOM 68 CD1 LEU A 6 -15.825 3.912 2.331 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.275 2.311 1.206 1.00 1.13 C ATOM 0 H LEU A 6 -12.584 5.828 3.529 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.714 3.696 1.832 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -14.016 5.639 1.922 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.738 4.727 0.451 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.923 3.276 3.080 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -16.366 3.062 2.748 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -15.884 4.754 3.021 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -16.271 4.194 1.377 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -14.836 1.485 1.644 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -14.692 2.555 0.229 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -13.231 2.020 1.092 1.00 1.13 H new ATOM 81 N LYS A 7 -11.168 6.795 0.881 1.00 0.57 N ATOM 82 CA LYS A 7 -10.475 7.645 -0.100 1.00 0.64 C ATOM 83 C LYS A 7 -8.959 7.417 -0.088 1.00 0.66 C ATOM 84 O LYS A 7 -8.310 7.515 -1.134 1.00 0.74 O ATOM 85 CB LYS A 7 -10.780 9.121 0.161 1.00 0.73 C ATOM 86 CG LYS A 7 -12.093 9.586 -0.446 1.00 1.05 C ATOM 87 CD LYS A 7 -12.342 11.063 -0.174 1.00 1.19 C ATOM 88 CE LYS A 7 -13.668 11.528 -0.759 1.00 1.59 C ATOM 89 NZ LYS A 7 -14.833 11.051 0.040 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.498 7.297 1.705 1.00 0.57 H new ATOM 0 HA LYS A 7 -10.847 7.367 -1.086 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -10.805 9.294 1.237 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -9.968 9.728 -0.240 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -12.080 9.410 -1.522 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -12.913 8.996 -0.037 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -12.336 11.241 0.901 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.530 11.653 -0.599 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -13.682 12.617 -0.804 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -13.759 11.166 -1.783 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -15.715 11.391 -0.395 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -14.836 10.011 0.062 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -14.762 11.418 1.011 1.00 1.52 H new ATOM 103 N VAL A 8 -8.403 7.112 1.096 1.00 0.65 N ATOM 104 CA VAL A 8 -6.957 6.857 1.230 1.00 0.75 C ATOM 105 C VAL A 8 -6.611 5.371 1.022 1.00 0.73 C ATOM 106 O VAL A 8 -5.434 5.020 0.896 1.00 1.09 O ATOM 107 CB VAL A 8 -6.377 7.342 2.594 1.00 0.88 C ATOM 108 CG1 VAL A 8 -6.294 8.862 2.629 1.00 0.99 C ATOM 109 CG2 VAL A 8 -7.183 6.830 3.791 1.00 0.86 C ATOM 0 H VAL A 8 -8.927 7.036 1.968 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.489 7.443 0.439 1.00 0.75 H new ATOM 0 HB VAL A 8 -5.374 6.923 2.677 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -5.887 9.182 3.588 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -5.645 9.210 1.825 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -7.291 9.284 2.499 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.736 7.197 4.715 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -8.210 7.188 3.718 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.178 5.740 3.794 1.00 0.86 H new ATOM 119 N LEU A 9 -7.642 4.514 0.987 1.00 0.61 N ATOM 120 CA LEU A 9 -7.451 3.072 0.797 1.00 0.66 C ATOM 121 C LEU A 9 -7.664 2.659 -0.665 1.00 0.63 C ATOM 122 O LEU A 9 -7.081 1.671 -1.119 1.00 0.80 O ATOM 123 CB LEU A 9 -8.406 2.286 1.709 1.00 0.82 C ATOM 124 CG LEU A 9 -7.969 0.856 2.062 1.00 0.99 C ATOM 125 CD1 LEU A 9 -7.025 0.852 3.258 1.00 1.17 C ATOM 126 CD2 LEU A 9 -9.185 -0.016 2.340 1.00 1.19 C ATOM 0 H LEU A 9 -8.617 4.797 1.088 1.00 0.61 H new ATOM 0 HA LEU A 9 -6.420 2.838 1.063 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.535 2.845 2.636 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -9.382 2.239 1.226 1.00 0.82 H new ATOM 0 HG LEU A 9 -7.432 0.445 1.207 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.731 -0.173 3.486 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.138 1.440 3.023 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -7.530 1.286 4.121 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -8.859 -1.026 2.589 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -9.748 0.400 3.176 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -9.820 -0.047 1.455 1.00 1.19 H new ATOM 138 N THR A 10 -8.498 3.419 -1.393 1.00 0.58 N ATOM 139 CA THR A 10 -8.794 3.123 -2.805 1.00 0.70 C ATOM 140 C THR A 10 -7.740 3.700 -3.762 1.00 0.70 C ATOM 141 O THR A 10 -7.736 3.369 -4.952 1.00 0.88 O ATOM 142 CB THR A 10 -10.182 3.658 -3.222 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.307 5.039 -2.859 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.302 2.851 -2.576 1.00 1.05 C ATOM 0 H THR A 10 -8.979 4.241 -1.028 1.00 0.58 H new ATOM 0 HA THR A 10 -8.781 2.036 -2.883 1.00 0.70 H new ATOM 0 HB THR A 10 -10.269 3.558 -4.304 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.636 5.107 -1.938 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.266 3.252 -2.889 1.00 1.05 H new ATOM 0 HG22 THR A 10 -11.225 1.809 -2.885 1.00 1.05 H new ATOM 0 HG23 THR A 10 -11.217 2.915 -1.491 1.00 1.05 H new ATOM 152 N THR A 11 -6.855 4.556 -3.235 1.00 0.59 N ATOM 153 CA THR A 11 -5.801 5.183 -4.041 1.00 0.70 C ATOM 154 C THR A 11 -4.460 4.466 -3.877 1.00 0.80 C ATOM 155 O THR A 11 -3.772 4.202 -4.868 1.00 1.51 O ATOM 156 CB THR A 11 -5.620 6.676 -3.686 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.556 6.842 -2.264 1.00 0.51 O ATOM 158 CG2 THR A 11 -6.759 7.515 -4.252 1.00 0.76 C ATOM 0 H THR A 11 -6.849 4.830 -2.253 1.00 0.59 H new ATOM 0 HA THR A 11 -6.124 5.101 -5.079 1.00 0.70 H new ATOM 0 HB THR A 11 -4.686 7.017 -4.132 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.447 7.059 -1.919 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.607 8.561 -3.987 1.00 0.76 H new ATOM 0 HG22 THR A 11 -6.780 7.415 -5.337 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.706 7.170 -3.837 1.00 0.76 H new ATOM 166 N GLY A 12 -4.100 4.157 -2.625 1.00 0.88 N ATOM 167 CA GLY A 12 -2.841 3.478 -2.343 1.00 0.94 C ATOM 168 C GLY A 12 -3.013 1.986 -2.130 1.00 0.89 C ATOM 169 O GLY A 12 -3.537 1.559 -1.097 1.00 0.98 O ATOM 0 H GLY A 12 -4.662 4.367 -1.800 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.150 3.645 -3.169 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.387 3.917 -1.455 1.00 0.94 H new ATOM 173 N LEU A 13 -2.568 1.197 -3.116 1.00 0.80 N ATOM 174 CA LEU A 13 -2.658 -0.265 -3.055 1.00 0.75 C ATOM 175 C LEU A 13 -1.350 -0.940 -3.526 1.00 0.67 C ATOM 176 O LEU A 13 -0.875 -1.853 -2.845 1.00 0.63 O ATOM 177 CB LEU A 13 -3.848 -0.780 -3.887 1.00 0.84 C ATOM 178 CG LEU A 13 -4.500 -2.072 -3.373 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.564 -1.766 -2.326 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.101 -2.859 -4.528 1.00 1.20 C ATOM 0 H LEU A 13 -2.139 1.551 -3.971 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.818 -0.532 -2.010 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.608 0.000 -3.925 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.510 -0.946 -4.910 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.727 -2.679 -2.903 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.011 -2.697 -1.978 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.107 -1.246 -1.484 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.337 -1.135 -2.766 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.559 -3.772 -4.147 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.858 -2.253 -5.026 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.317 -3.117 -5.240 1.00 1.20 H new ATOM 192 N PRO A 14 -0.731 -0.521 -4.686 1.00 0.71 N ATOM 193 CA PRO A 14 0.517 -1.138 -5.187 1.00 0.73 C ATOM 194 C PRO A 14 1.780 -0.652 -4.460 1.00 0.75 C ATOM 195 O PRO A 14 2.855 -1.239 -4.624 1.00 0.92 O ATOM 196 CB PRO A 14 0.569 -0.712 -6.668 1.00 0.85 C ATOM 197 CG PRO A 14 -0.706 0.022 -6.938 1.00 0.91 C ATOM 198 CD PRO A 14 -1.166 0.548 -5.612 1.00 0.81 C ATOM 0 HA PRO A 14 0.504 -2.216 -5.028 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.433 -0.075 -6.859 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.663 -1.581 -7.320 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.546 0.835 -7.646 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.453 -0.640 -7.376 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.706 1.507 -5.372 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.246 0.696 -5.585 1.00 0.81 H new ATOM 206 N ALA A 15 1.639 0.414 -3.654 1.00 0.67 N ATOM 207 CA ALA A 15 2.762 0.991 -2.900 1.00 0.73 C ATOM 208 C ALA A 15 3.200 0.088 -1.741 1.00 0.73 C ATOM 209 O ALA A 15 4.399 -0.077 -1.496 1.00 0.88 O ATOM 210 CB ALA A 15 2.394 2.375 -2.383 1.00 0.80 C ATOM 0 H ALA A 15 0.752 0.895 -3.508 1.00 0.67 H new ATOM 0 HA ALA A 15 3.607 1.076 -3.584 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.234 2.791 -1.827 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.158 3.027 -3.224 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.526 2.300 -1.728 1.00 0.80 H new ATOM 216 N LEU A 16 2.216 -0.504 -1.043 1.00 0.64 N ATOM 217 CA LEU A 16 2.482 -1.404 0.089 1.00 0.67 C ATOM 218 C LEU A 16 3.044 -2.747 -0.388 1.00 0.63 C ATOM 219 O LEU A 16 3.918 -3.326 0.265 1.00 0.76 O ATOM 220 CB LEU A 16 1.201 -1.633 0.902 1.00 0.75 C ATOM 221 CG LEU A 16 0.688 -0.419 1.687 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.220 0.447 0.821 1.00 1.20 C ATOM 223 CD2 LEU A 16 -0.044 -0.870 2.941 1.00 1.23 C ATOM 0 H LEU A 16 1.225 -0.374 -1.245 1.00 0.64 H new ATOM 0 HA LEU A 16 3.229 -0.928 0.724 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.415 -1.962 0.223 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.378 -2.448 1.603 1.00 0.75 H new ATOM 0 HG LEU A 16 1.548 0.183 1.982 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.570 1.301 1.401 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.335 0.802 -0.047 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.075 -0.141 0.489 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.402 0.003 3.487 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.891 -1.496 2.662 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.636 -1.440 3.574 1.00 1.23 H new ATOM 235 N ILE A 17 2.546 -3.216 -1.546 1.00 0.53 N ATOM 236 CA ILE A 17 2.983 -4.488 -2.151 1.00 0.52 C ATOM 237 C ILE A 17 4.420 -4.364 -2.691 1.00 0.53 C ATOM 238 O ILE A 17 5.224 -5.295 -2.559 1.00 0.63 O ATOM 239 CB ILE A 17 2.026 -4.946 -3.308 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.522 -4.699 -2.975 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.261 -6.419 -3.674 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.006 -5.330 -1.682 1.00 0.64 C ATOM 0 H ILE A 17 1.833 -2.727 -2.087 1.00 0.53 H new ATOM 0 HA ILE A 17 2.952 -5.243 -1.366 1.00 0.52 H new ATOM 0 HB ILE A 17 2.270 -4.328 -4.172 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.355 -3.623 -2.922 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.079 -5.075 -3.803 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.584 -6.707 -4.478 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.292 -6.552 -4.003 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.075 -7.045 -2.801 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.050 -5.091 -1.557 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.130 -6.412 -1.730 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.570 -4.938 -0.836 1.00 0.64 H new ATOM 254 N SER A 18 4.729 -3.196 -3.281 1.00 0.53 N ATOM 255 CA SER A 18 6.060 -2.916 -3.837 1.00 0.60 C ATOM 256 C SER A 18 7.095 -2.685 -2.728 1.00 0.59 C ATOM 257 O SER A 18 8.272 -3.021 -2.891 1.00 0.88 O ATOM 258 CB SER A 18 6.004 -1.695 -4.757 1.00 0.73 C ATOM 259 OG SER A 18 5.154 -1.929 -5.867 1.00 0.80 O ATOM 0 H SER A 18 4.067 -2.427 -3.384 1.00 0.53 H new ATOM 0 HA SER A 18 6.368 -3.789 -4.412 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.646 -0.831 -4.197 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.007 -1.454 -5.108 1.00 0.73 H new ATOM 0 HG SER A 18 4.250 -1.612 -5.660 1.00 0.80 H new ATOM 265 N TRP A 19 6.635 -2.121 -1.596 1.00 0.49 N ATOM 266 CA TRP A 19 7.502 -1.848 -0.442 1.00 0.54 C ATOM 267 C TRP A 19 7.848 -3.135 0.318 1.00 0.50 C ATOM 268 O TRP A 19 8.980 -3.295 0.791 1.00 0.59 O ATOM 269 CB TRP A 19 6.836 -0.840 0.500 1.00 0.68 C ATOM 270 CG TRP A 19 7.274 0.579 0.262 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.871 1.411 -0.746 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.201 1.339 1.042 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.499 2.636 -0.637 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.324 2.630 0.461 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.972 1.083 2.200 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.152 3.655 0.961 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.801 2.073 2.709 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.899 3.362 2.101 1.00 1.24 C ATOM 0 H TRP A 19 5.663 -1.845 -1.459 1.00 0.49 H new ATOM 0 HA TRP A 19 8.431 -1.422 -0.819 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.754 -0.903 0.382 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.061 -1.114 1.531 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.163 1.147 -1.517 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.370 3.423 -1.273 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.916 0.120 2.686 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.205 4.622 0.483 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.389 1.863 3.590 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.552 4.110 2.525 1.00 1.24 H new ATOM 289 N ILE A 20 6.870 -4.056 0.413 1.00 0.52 N ATOM 290 CA ILE A 20 7.074 -5.347 1.100 1.00 0.56 C ATOM 291 C ILE A 20 7.904 -6.313 0.239 1.00 0.59 C ATOM 292 O ILE A 20 8.685 -7.107 0.769 1.00 0.75 O ATOM 293 CB ILE A 20 5.735 -6.033 1.523 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.762 -6.199 0.342 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.068 -5.256 2.651 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.778 -7.587 -0.263 1.00 1.33 C ATOM 0 H ILE A 20 5.935 -3.932 0.025 1.00 0.52 H new ATOM 0 HA ILE A 20 7.624 -5.114 2.012 1.00 0.56 H new ATOM 0 HB ILE A 20 5.988 -7.032 1.877 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.751 -5.970 0.679 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.013 -5.472 -0.430 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.137 -5.749 2.932 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.735 -5.221 3.513 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.854 -4.241 2.317 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.069 -7.632 -1.090 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.779 -7.812 -0.631 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.498 -8.318 0.496 1.00 1.33 H new ATOM 308 N LYS A 21 7.725 -6.223 -1.093 1.00 0.54 N ATOM 309 CA LYS A 21 8.459 -7.068 -2.049 1.00 0.66 C ATOM 310 C LYS A 21 9.914 -6.607 -2.198 1.00 0.60 C ATOM 311 O LYS A 21 10.817 -7.432 -2.377 1.00 0.70 O ATOM 312 CB LYS A 21 7.772 -7.058 -3.418 1.00 0.79 C ATOM 313 CG LYS A 21 6.537 -7.941 -3.490 1.00 1.01 C ATOM 314 CD LYS A 21 5.972 -7.998 -4.900 1.00 1.03 C ATOM 315 CE LYS A 21 4.828 -8.994 -5.001 1.00 1.13 C ATOM 316 NZ LYS A 21 4.239 -9.026 -6.368 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.075 -5.570 -1.531 1.00 0.54 H new ATOM 0 HA LYS A 21 8.457 -8.084 -1.655 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.491 -6.034 -3.666 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.485 -7.384 -4.175 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.789 -8.948 -3.157 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.777 -7.561 -2.808 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.621 -7.008 -5.193 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.761 -8.276 -5.599 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.188 -9.988 -4.737 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.055 -8.733 -4.278 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.462 -9.717 -6.395 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.872 -8.083 -6.610 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.970 -9.300 -7.055 1.00 1.58 H new ATOM 330 N ARG A 22 10.126 -5.282 -2.111 1.00 0.56 N ATOM 331 CA ARG A 22 11.467 -4.690 -2.218 1.00 0.56 C ATOM 332 C ARG A 22 12.248 -4.834 -0.906 1.00 0.52 C ATOM 333 O ARG A 22 13.481 -4.909 -0.920 1.00 0.66 O ATOM 334 CB ARG A 22 11.372 -3.213 -2.610 1.00 0.63 C ATOM 335 CG ARG A 22 11.099 -2.994 -4.090 1.00 0.92 C ATOM 336 CD ARG A 22 11.117 -1.517 -4.447 1.00 1.04 C ATOM 337 NE ARG A 22 10.887 -1.295 -5.879 1.00 1.25 N ATOM 338 CZ ARG A 22 11.131 -0.145 -6.524 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.619 0.915 -5.881 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.886 -0.059 -7.824 1.00 2.06 N ATOM 0 H ARG A 22 9.381 -4.600 -1.966 1.00 0.56 H new ATOM 0 HA ARG A 22 12.005 -5.232 -2.996 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.580 -2.741 -2.029 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.303 -2.714 -2.343 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.848 -3.521 -4.681 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.130 -3.420 -4.349 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.352 -0.996 -3.872 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.078 -1.087 -4.163 1.00 1.04 H new ATOM 0 HE ARG A 22 10.514 -2.073 -6.424 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.813 0.860 -4.881 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.798 1.781 -6.389 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.514 -0.865 -8.327 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.069 0.813 -8.321 1.00 2.06 H new ATOM 354 N LYS A 23 11.517 -4.879 0.220 1.00 0.54 N ATOM 355 CA LYS A 23 12.127 -5.032 1.547 1.00 0.58 C ATOM 356 C LYS A 23 12.357 -6.507 1.900 1.00 0.55 C ATOM 357 O LYS A 23 13.153 -6.817 2.791 1.00 0.59 O ATOM 358 CB LYS A 23 11.256 -4.372 2.616 1.00 0.76 C ATOM 359 CG LYS A 23 11.466 -2.871 2.725 1.00 0.87 C ATOM 360 CD LYS A 23 10.630 -2.271 3.845 1.00 0.92 C ATOM 361 CE LYS A 23 11.033 -0.833 4.138 1.00 1.04 C ATOM 362 NZ LYS A 23 12.308 -0.752 4.905 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.499 -4.811 0.235 1.00 0.54 H new ATOM 0 HA LYS A 23 13.098 -4.537 1.517 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.208 -4.569 2.392 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.468 -4.832 3.581 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.521 -2.662 2.905 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.204 -2.396 1.779 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.576 -2.305 3.571 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.744 -2.872 4.747 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.140 -0.289 3.200 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.240 -0.343 4.702 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.509 0.241 5.141 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.222 -1.305 5.781 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.085 -1.135 4.329 1.00 1.28 H new ATOM 376 N ARG A 24 11.653 -7.405 1.195 1.00 0.60 N ATOM 377 CA ARG A 24 11.781 -8.850 1.413 1.00 0.70 C ATOM 378 C ARG A 24 12.813 -9.459 0.454 1.00 0.66 C ATOM 379 O ARG A 24 13.493 -10.428 0.802 1.00 0.76 O ATOM 380 CB ARG A 24 10.424 -9.538 1.229 1.00 0.89 C ATOM 381 CG ARG A 24 10.235 -10.777 2.095 1.00 1.36 C ATOM 382 CD ARG A 24 8.899 -11.448 1.821 1.00 1.41 C ATOM 383 NE ARG A 24 8.720 -12.664 2.622 1.00 1.42 N ATOM 384 CZ ARG A 24 7.700 -13.525 2.487 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.744 -13.323 1.581 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.639 -14.595 3.267 1.00 1.78 N ATOM 0 H ARG A 24 10.986 -7.152 0.466 1.00 0.60 H new ATOM 0 HA ARG A 24 12.125 -9.009 2.435 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.632 -8.824 1.457 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.309 -9.818 0.182 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.044 -11.482 1.904 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.295 -10.500 3.147 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.091 -10.749 2.038 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.829 -11.698 0.762 1.00 1.41 H new ATOM 0 HE ARG A 24 9.422 -12.870 3.333 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.780 -12.503 0.976 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.976 -13.989 1.493 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.365 -14.760 3.965 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.866 -15.254 3.170 1.00 1.78 H new ATOM 400 N GLN A 25 12.917 -8.877 -0.751 1.00 0.59 N ATOM 401 CA GLN A 25 13.861 -9.346 -1.772 1.00 0.62 C ATOM 402 C GLN A 25 15.222 -8.656 -1.635 1.00 0.58 C ATOM 403 O GLN A 25 16.265 -9.305 -1.764 1.00 0.68 O ATOM 404 CB GLN A 25 13.294 -9.110 -3.177 1.00 0.70 C ATOM 405 CG GLN A 25 12.166 -10.066 -3.554 1.00 1.11 C ATOM 406 CD GLN A 25 11.610 -9.827 -4.951 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.332 -9.438 -5.874 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.313 -10.061 -5.113 1.00 1.28 N ATOM 0 H GLN A 25 12.355 -8.077 -1.041 1.00 0.59 H new ATOM 0 HA GLN A 25 14.005 -10.416 -1.620 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.927 -8.086 -3.243 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.099 -9.208 -3.905 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.531 -11.091 -3.487 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.359 -9.967 -2.828 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.750 -10.382 -4.325 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.879 -9.920 -6.025 1.00 1.28 H new ATOM 417 N GLN A 26 15.198 -7.343 -1.370 1.00 0.55 N ATOM 418 CA GLN A 26 16.424 -6.556 -1.209 1.00 0.64 C ATOM 419 C GLN A 26 16.625 -6.143 0.251 1.00 0.76 C ATOM 420 O GLN A 26 17.697 -6.339 0.823 1.00 0.87 O ATOM 421 CB GLN A 26 16.396 -5.317 -2.116 1.00 0.78 C ATOM 422 CG GLN A 26 16.614 -5.628 -3.589 1.00 0.82 C ATOM 423 CD GLN A 26 16.592 -4.386 -4.457 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.542 -3.981 -4.957 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.755 -3.771 -4.639 1.00 1.13 N ATOM 0 H GLN A 26 14.339 -6.804 -1.263 1.00 0.55 H new ATOM 0 HA GLN A 26 17.265 -7.184 -1.504 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.436 -4.814 -1.999 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.164 -4.618 -1.784 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.571 -6.135 -3.712 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.842 -6.318 -3.929 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.601 -4.141 -4.206 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.802 -2.928 -5.212 1.00 1.13 H new HETATM 434 N NH2 A 27 15.580 -5.571 0.847 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.826 3.012 2.706 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.625 2.537 4.494 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.483 3.645 4.785 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.130 4.721 3.907 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.746 2.930 3.438 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.055 4.278 3.074 1.00 1.11 C