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 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -85:sc= 1.29 USER MOD Single : A 11 THR OG1 : rot -95:sc= 0.155 USER MOD Single : A 18 SER OG : rot 93:sc= 1.23 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=-0.0142) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.513 9.877 8.754 1.00 2.35 N ATOM 2 CA GLY A 1 -14.521 8.793 8.909 1.00 1.58 C ATOM 3 C GLY A 1 -14.407 7.736 7.827 1.00 1.16 C ATOM 4 O GLY A 1 -13.309 7.476 7.322 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.632 10.574 9.517 1.00 2.35 H new ATOM 0 H2 GLY A 1 -12.557 9.471 8.802 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.645 10.345 7.834 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -14.398 8.324 9.885 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.521 9.225 8.886 1.00 1.58 H new ATOM 10 N ILE A 2 -15.555 7.142 7.460 1.00 1.20 N ATOM 11 CA ILE A 2 -15.621 6.086 6.426 1.00 1.08 C ATOM 12 C ILE A 2 -15.191 6.595 5.040 1.00 1.43 C ATOM 13 O ILE A 2 -14.520 5.878 4.287 1.00 2.45 O ATOM 14 CB ILE A 2 -17.036 5.435 6.331 1.00 1.15 C ATOM 15 CG1 ILE A 2 -18.172 6.480 6.320 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.238 4.453 7.476 1.00 1.45 C ATOM 17 CD1 ILE A 2 -18.604 6.891 4.928 1.00 1.69 C ATOM 0 H ILE A 2 -16.461 7.376 7.867 1.00 1.20 H new ATOM 0 HA ILE A 2 -14.912 5.322 6.746 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.081 4.905 5.380 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -19.032 6.075 6.854 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.846 7.365 6.866 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.229 4.004 7.400 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -16.481 3.671 7.423 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.150 4.979 8.426 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -19.405 7.627 4.998 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -17.757 7.326 4.398 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -18.962 6.016 4.385 1.00 1.69 H new ATOM 29 N GLY A 3 -15.568 7.845 4.729 1.00 1.01 N ATOM 30 CA GLY A 3 -15.223 8.459 3.448 1.00 1.23 C ATOM 31 C GLY A 3 -13.741 8.792 3.331 1.00 0.93 C ATOM 32 O GLY A 3 -13.172 8.724 2.237 1.00 1.16 O ATOM 0 H GLY A 3 -16.111 8.445 5.350 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -15.504 7.784 2.640 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.806 9.371 3.319 1.00 1.23 H new ATOM 36 N ALA A 4 -13.118 9.133 4.472 1.00 0.96 N ATOM 37 CA ALA A 4 -11.692 9.473 4.522 1.00 0.91 C ATOM 38 C ALA A 4 -10.815 8.222 4.399 1.00 0.91 C ATOM 39 O ALA A 4 -9.875 8.196 3.594 1.00 1.37 O ATOM 40 CB ALA A 4 -11.376 10.230 5.805 1.00 1.32 C ATOM 0 H ALA A 4 -13.587 9.180 5.377 1.00 0.96 H new ATOM 0 HA ALA A 4 -11.467 10.116 3.671 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.315 10.476 5.830 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.963 11.148 5.840 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.624 9.608 6.665 1.00 1.32 H new ATOM 46 N VAL A 5 -11.148 7.176 5.184 1.00 0.84 N ATOM 47 CA VAL A 5 -10.398 5.904 5.159 1.00 0.86 C ATOM 48 C VAL A 5 -10.533 5.199 3.801 1.00 0.72 C ATOM 49 O VAL A 5 -9.573 4.594 3.313 1.00 0.86 O ATOM 50 CB VAL A 5 -10.813 4.928 6.302 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.229 5.387 7.630 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.330 4.776 6.418 1.00 1.11 C ATOM 0 H VAL A 5 -11.929 7.188 5.841 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.355 6.175 5.321 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.408 3.949 6.047 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -10.528 4.695 8.417 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.141 5.410 7.561 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -10.599 6.385 7.864 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -12.566 4.086 7.228 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -12.778 5.747 6.627 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.729 4.386 5.482 1.00 1.11 H new ATOM 62 N LEU A 6 -11.731 5.301 3.196 1.00 0.63 N ATOM 63 CA LEU A 6 -12.001 4.700 1.882 1.00 0.66 C ATOM 64 C LEU A 6 -11.327 5.498 0.760 1.00 0.68 C ATOM 65 O LEU A 6 -10.949 4.930 -0.267 1.00 1.05 O ATOM 66 CB LEU A 6 -13.511 4.611 1.626 1.00 0.80 C ATOM 67 CG LEU A 6 -14.213 3.386 2.228 1.00 0.91 C ATOM 68 CD1 LEU A 6 -15.683 3.687 2.479 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.075 2.175 1.311 1.00 1.13 C ATOM 0 H LEU A 6 -12.527 5.795 3.599 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.584 3.693 1.888 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.983 5.510 2.023 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.680 4.612 0.549 1.00 0.80 H new ATOM 0 HG LEU A 6 -13.733 3.154 3.179 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -16.167 2.808 2.906 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -15.770 4.522 3.174 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -16.167 3.946 1.537 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -14.581 1.320 1.759 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -14.526 2.397 0.344 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -13.019 1.941 1.173 1.00 1.13 H new ATOM 81 N LYS A 7 -11.168 6.817 0.980 1.00 0.57 N ATOM 82 CA LYS A 7 -10.523 7.710 0.005 1.00 0.64 C ATOM 83 C LYS A 7 -9.008 7.481 -0.053 1.00 0.66 C ATOM 84 O LYS A 7 -8.399 7.604 -1.120 1.00 0.74 O ATOM 85 CB LYS A 7 -10.806 9.174 0.346 1.00 0.73 C ATOM 86 CG LYS A 7 -12.000 9.758 -0.393 1.00 1.05 C ATOM 87 CD LYS A 7 -12.120 11.256 -0.154 1.00 1.19 C ATOM 88 CE LYS A 7 -13.172 11.892 -1.053 1.00 1.59 C ATOM 89 NZ LYS A 7 -14.559 11.588 -0.599 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.480 7.287 1.830 1.00 0.57 H new ATOM 0 HA LYS A 7 -10.944 7.478 -0.973 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -10.977 9.261 1.419 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -9.922 9.768 0.115 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -11.899 9.565 -1.461 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -12.913 9.261 -0.064 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -12.376 11.438 0.890 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -11.155 11.731 -0.332 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -13.026 12.972 -1.072 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -13.039 11.534 -2.074 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -15.241 12.041 -1.240 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -14.709 10.559 -0.605 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -14.696 11.952 0.366 1.00 1.52 H new ATOM 103 N VAL A 8 -8.412 7.149 1.102 1.00 0.65 N ATOM 104 CA VAL A 8 -6.965 6.889 1.187 1.00 0.75 C ATOM 105 C VAL A 8 -6.630 5.402 0.974 1.00 0.73 C ATOM 106 O VAL A 8 -5.457 5.045 0.829 1.00 1.09 O ATOM 107 CB VAL A 8 -6.344 7.377 2.532 1.00 0.88 C ATOM 108 CG1 VAL A 8 -6.218 8.893 2.542 1.00 0.99 C ATOM 109 CG2 VAL A 8 -7.139 6.905 3.754 1.00 0.86 C ATOM 0 H VAL A 8 -8.907 7.054 1.989 1.00 0.65 H new ATOM 0 HA VAL A 8 -6.520 7.468 0.378 1.00 0.75 H new ATOM 0 HB VAL A 8 -5.352 6.930 2.601 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -5.783 9.216 3.488 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -5.576 9.210 1.720 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -7.205 9.341 2.425 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.662 7.273 4.663 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -8.157 7.290 3.697 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.164 5.815 3.773 1.00 0.86 H new ATOM 119 N LEU A 9 -7.666 4.549 0.955 1.00 0.61 N ATOM 120 CA LEU A 9 -7.486 3.106 0.760 1.00 0.66 C ATOM 121 C LEU A 9 -7.725 2.697 -0.699 1.00 0.63 C ATOM 122 O LEU A 9 -7.163 1.700 -1.162 1.00 0.80 O ATOM 123 CB LEU A 9 -8.432 2.324 1.684 1.00 0.82 C ATOM 124 CG LEU A 9 -7.979 0.904 2.057 1.00 0.99 C ATOM 125 CD1 LEU A 9 -7.035 0.928 3.254 1.00 1.17 C ATOM 126 CD2 LEU A 9 -9.184 0.021 2.346 1.00 1.19 C ATOM 0 H LEU A 9 -8.638 4.836 1.073 1.00 0.61 H new ATOM 0 HA LEU A 9 -6.453 2.866 1.010 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -8.567 2.895 2.603 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -9.408 2.259 1.203 1.00 0.82 H new ATOM 0 HG LEU A 9 -7.437 0.487 1.208 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.730 -0.090 3.497 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.155 1.523 3.011 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -7.545 1.368 4.111 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -8.846 -0.981 2.609 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -9.752 0.441 3.176 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -9.818 -0.030 1.461 1.00 1.19 H new ATOM 138 N THR A 10 -8.558 3.469 -1.415 1.00 0.58 N ATOM 139 CA THR A 10 -8.879 3.182 -2.824 1.00 0.70 C ATOM 140 C THR A 10 -7.842 3.770 -3.793 1.00 0.70 C ATOM 141 O THR A 10 -7.900 3.509 -5.000 1.00 0.88 O ATOM 142 CB THR A 10 -10.277 3.718 -3.210 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.395 5.099 -2.849 1.00 0.97 O ATOM 144 CG2 THR A 10 -11.385 2.914 -2.538 1.00 1.05 C ATOM 0 H THR A 10 -9.022 4.297 -1.042 1.00 0.58 H new ATOM 0 HA THR A 10 -8.866 2.096 -2.913 1.00 0.70 H new ATOM 0 HB THR A 10 -10.386 3.615 -4.290 1.00 0.82 H new ATOM 0 HG1 THR A 10 -10.667 5.170 -1.910 1.00 0.97 H new ATOM 0 HG21 THR A 10 -12.355 3.316 -2.830 1.00 1.05 H new ATOM 0 HG22 THR A 10 -11.317 1.871 -2.847 1.00 1.05 H new ATOM 0 HG23 THR A 10 -11.276 2.979 -1.455 1.00 1.05 H new ATOM 152 N THR A 11 -6.896 4.552 -3.259 1.00 0.59 N ATOM 153 CA THR A 11 -5.852 5.182 -4.073 1.00 0.70 C ATOM 154 C THR A 11 -4.510 4.461 -3.933 1.00 0.80 C ATOM 155 O THR A 11 -3.840 4.197 -4.935 1.00 1.51 O ATOM 156 CB THR A 11 -5.663 6.672 -3.708 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.561 6.822 -2.287 1.00 0.51 O ATOM 158 CG2 THR A 11 -6.817 7.517 -4.232 1.00 0.76 C ATOM 0 H THR A 11 -6.833 4.763 -2.263 1.00 0.59 H new ATOM 0 HA THR A 11 -6.189 5.108 -5.107 1.00 0.70 H new ATOM 0 HB THR A 11 -4.742 7.019 -4.177 1.00 0.65 H new ATOM 0 HG1 THR A 11 -6.443 7.034 -1.916 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.657 8.560 -3.960 1.00 0.76 H new ATOM 0 HG22 THR A 11 -6.869 7.429 -5.317 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.752 7.168 -3.794 1.00 0.76 H new ATOM 166 N GLY A 12 -4.128 4.148 -2.687 1.00 0.88 N ATOM 167 CA GLY A 12 -2.866 3.467 -2.429 1.00 0.94 C ATOM 168 C GLY A 12 -3.033 1.974 -2.217 1.00 0.89 C ATOM 169 O GLY A 12 -3.578 1.545 -1.195 1.00 0.98 O ATOM 0 H GLY A 12 -4.675 4.357 -1.852 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -2.190 3.636 -3.267 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.397 3.904 -1.547 1.00 0.94 H new ATOM 173 N LEU A 13 -2.561 1.185 -3.192 1.00 0.80 N ATOM 174 CA LEU A 13 -2.643 -0.278 -3.128 1.00 0.75 C ATOM 175 C LEU A 13 -1.326 -0.948 -3.580 1.00 0.67 C ATOM 176 O LEU A 13 -0.854 -1.857 -2.891 1.00 0.63 O ATOM 177 CB LEU A 13 -3.820 -0.801 -3.974 1.00 0.84 C ATOM 178 CG LEU A 13 -4.482 -2.088 -3.459 1.00 0.93 C ATOM 179 CD1 LEU A 13 -5.557 -1.772 -2.426 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.072 -2.882 -4.615 1.00 1.20 C ATOM 0 H LEU A 13 -2.116 1.540 -4.039 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.813 -0.543 -2.084 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.579 -0.021 -4.032 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.465 -0.976 -4.990 1.00 0.84 H new ATOM 0 HG LEU A 13 -3.715 -2.694 -2.976 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.010 -2.700 -2.077 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.108 -1.248 -1.582 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.323 -1.142 -2.879 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -5.537 -3.791 -4.232 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -5.822 -2.278 -5.126 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -4.280 -3.147 -5.316 1.00 1.20 H new ATOM 192 N PRO A 14 -0.694 -0.530 -4.734 1.00 0.71 N ATOM 193 CA PRO A 14 0.564 -1.143 -5.217 1.00 0.73 C ATOM 194 C PRO A 14 1.816 -0.649 -4.478 1.00 0.75 C ATOM 195 O PRO A 14 2.899 -1.223 -4.639 1.00 0.92 O ATOM 196 CB PRO A 14 0.633 -0.722 -6.698 1.00 0.85 C ATOM 197 CG PRO A 14 -0.640 0.009 -6.986 1.00 0.91 C ATOM 198 CD PRO A 14 -1.122 0.535 -5.669 1.00 0.81 C ATOM 0 HA PRO A 14 0.553 -2.221 -5.053 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.498 -0.084 -6.881 1.00 0.85 H new ATOM 0 HB3 PRO A 14 0.736 -1.593 -7.345 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.472 0.822 -7.693 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.378 -0.656 -7.434 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -0.671 1.497 -5.425 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.203 0.677 -5.658 1.00 0.81 H new ATOM 206 N ALA A 15 1.657 0.406 -3.662 1.00 0.67 N ATOM 207 CA ALA A 15 2.769 0.990 -2.897 1.00 0.73 C ATOM 208 C ALA A 15 3.210 0.084 -1.741 1.00 0.73 C ATOM 209 O ALA A 15 4.410 -0.091 -1.508 1.00 0.88 O ATOM 210 CB ALA A 15 2.382 2.367 -2.373 1.00 0.80 C ATOM 0 H ALA A 15 0.763 0.874 -3.515 1.00 0.67 H new ATOM 0 HA ALA A 15 3.617 1.089 -3.575 1.00 0.73 H new ATOM 0 HB1 ALA A 15 3.214 2.788 -1.808 1.00 0.80 H new ATOM 0 HB2 ALA A 15 2.144 3.022 -3.211 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.511 2.278 -1.724 1.00 0.80 H new ATOM 216 N LEU A 16 2.229 -0.502 -1.036 1.00 0.64 N ATOM 217 CA LEU A 16 2.499 -1.402 0.095 1.00 0.67 C ATOM 218 C LEU A 16 3.058 -2.747 -0.383 1.00 0.63 C ATOM 219 O LEU A 16 3.928 -3.331 0.272 1.00 0.76 O ATOM 220 CB LEU A 16 1.221 -1.630 0.915 1.00 0.75 C ATOM 221 CG LEU A 16 0.706 -0.410 1.690 1.00 0.96 C ATOM 222 CD1 LEU A 16 -0.222 0.434 0.825 1.00 1.20 C ATOM 223 CD2 LEU A 16 -0.003 -0.851 2.962 1.00 1.23 C ATOM 0 H LEU A 16 1.237 -0.367 -1.231 1.00 0.64 H new ATOM 0 HA LEU A 16 3.250 -0.925 0.725 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.434 -1.969 0.242 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.404 -2.438 1.624 1.00 0.75 H new ATOM 0 HG LEU A 16 1.563 0.205 1.964 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -0.573 1.292 1.398 1.00 1.20 H new ATOM 0 HD12 LEU A 16 0.318 0.782 -0.056 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.076 -0.168 0.513 1.00 1.20 H new ATOM 0 HD21 LEU A 16 -0.363 0.026 3.501 1.00 1.23 H new ATOM 0 HD22 LEU A 16 -0.847 -1.490 2.705 1.00 1.23 H new ATOM 0 HD23 LEU A 16 0.692 -1.405 3.593 1.00 1.23 H new ATOM 235 N ILE A 17 2.563 -3.210 -1.544 1.00 0.53 N ATOM 236 CA ILE A 17 2.999 -4.482 -2.151 1.00 0.52 C ATOM 237 C ILE A 17 4.438 -4.358 -2.686 1.00 0.53 C ATOM 238 O ILE A 17 5.242 -5.288 -2.549 1.00 0.63 O ATOM 239 CB ILE A 17 2.046 -4.935 -3.313 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.542 -4.676 -2.993 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.273 -6.410 -3.675 1.00 0.58 C ATOM 242 CD1 ILE A 17 0.012 -5.298 -1.701 1.00 0.64 C ATOM 0 H ILE A 17 1.853 -2.717 -2.086 1.00 0.53 H new ATOM 0 HA ILE A 17 2.962 -5.239 -1.368 1.00 0.52 H new ATOM 0 HB ILE A 17 2.301 -4.320 -4.176 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.382 -3.599 -2.946 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.055 -5.051 -3.824 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.599 -6.694 -4.483 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.305 -6.551 -3.997 1.00 0.58 H new ATOM 0 HG23 ILE A 17 2.077 -7.033 -2.802 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.043 -5.051 -1.584 1.00 0.64 H new ATOM 0 HD12 ILE A 17 0.129 -6.381 -1.744 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.572 -4.906 -0.852 1.00 0.64 H new ATOM 254 N SER A 18 4.747 -3.194 -3.283 1.00 0.53 N ATOM 255 CA SER A 18 6.081 -2.917 -3.835 1.00 0.60 C ATOM 256 C SER A 18 7.114 -2.687 -2.724 1.00 0.59 C ATOM 257 O SER A 18 8.294 -3.019 -2.888 1.00 0.88 O ATOM 258 CB SER A 18 6.029 -1.698 -4.757 1.00 0.73 C ATOM 259 OG SER A 18 5.195 -1.939 -5.877 1.00 0.80 O ATOM 0 H SER A 18 4.085 -2.426 -3.395 1.00 0.53 H new ATOM 0 HA SER A 18 6.390 -3.791 -4.408 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.659 -0.835 -4.203 1.00 0.73 H new ATOM 0 HB3 SER A 18 7.035 -1.451 -5.096 1.00 0.73 H new ATOM 0 HG SER A 18 4.286 -1.632 -5.680 1.00 0.80 H new ATOM 265 N TRP A 19 6.653 -2.129 -1.591 1.00 0.49 N ATOM 266 CA TRP A 19 7.518 -1.858 -0.434 1.00 0.54 C ATOM 267 C TRP A 19 7.862 -3.147 0.322 1.00 0.50 C ATOM 268 O TRP A 19 8.993 -3.307 0.797 1.00 0.59 O ATOM 269 CB TRP A 19 6.848 -0.856 0.510 1.00 0.68 C ATOM 270 CG TRP A 19 7.276 0.567 0.273 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.858 1.400 -0.728 1.00 0.96 C ATOM 272 CD2 TRP A 19 8.207 1.330 1.047 1.00 0.63 C ATOM 273 NE1 TRP A 19 7.479 2.628 -0.621 1.00 1.09 N ATOM 274 CE2 TRP A 19 8.315 2.624 0.469 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.992 1.075 2.197 1.00 0.84 C ATOM 276 CZ2 TRP A 19 9.141 3.652 0.964 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.820 2.070 2.700 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.902 3.361 2.095 1.00 1.24 C ATOM 0 H TRP A 19 5.680 -1.856 -1.454 1.00 0.49 H new ATOM 0 HA TRP A 19 8.447 -1.428 -0.808 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.766 -0.926 0.394 1.00 0.68 H new ATOM 0 HB3 TRP A 19 7.077 -1.130 1.540 1.00 0.68 H new ATOM 0 HD1 TRP A 19 6.144 1.135 -1.493 1.00 0.96 H new ATOM 0 HE1 TRP A 19 7.339 3.416 -1.253 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.947 0.111 2.681 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 9.183 4.621 0.489 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 10.419 1.861 3.574 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.554 4.113 2.514 1.00 1.24 H new ATOM 289 N ILE A 20 6.885 -4.068 0.415 1.00 0.52 N ATOM 290 CA ILE A 20 7.088 -5.359 1.101 1.00 0.56 C ATOM 291 C ILE A 20 7.916 -6.326 0.239 1.00 0.59 C ATOM 292 O ILE A 20 8.694 -7.122 0.769 1.00 0.75 O ATOM 293 CB ILE A 20 5.749 -6.042 1.529 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.773 -6.214 0.350 1.00 0.93 C ATOM 295 CG2 ILE A 20 5.085 -5.259 2.654 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.806 -7.597 -0.265 1.00 1.33 C ATOM 0 H ILE A 20 5.950 -3.944 0.026 1.00 0.52 H new ATOM 0 HA ILE A 20 7.640 -5.127 2.012 1.00 0.56 H new ATOM 0 HB ILE A 20 6.002 -7.040 1.887 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.760 -6.002 0.693 1.00 0.93 H new ATOM 0 HG13 ILE A 20 5.010 -5.478 -0.418 1.00 0.93 H new ATOM 0 HG21 ILE A 20 4.154 -5.750 2.939 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.753 -5.221 3.514 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.872 -4.245 2.315 1.00 1.12 H new ATOM 0 HD11 ILE A 20 4.094 -7.646 -1.089 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.809 -7.805 -0.639 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.539 -8.337 0.489 1.00 1.33 H new ATOM 308 N LYS A 21 7.736 -6.238 -1.092 1.00 0.54 N ATOM 309 CA LYS A 21 8.470 -7.084 -2.048 1.00 0.66 C ATOM 310 C LYS A 21 9.925 -6.624 -2.193 1.00 0.60 C ATOM 311 O LYS A 21 10.828 -7.450 -2.363 1.00 0.70 O ATOM 312 CB LYS A 21 7.784 -7.070 -3.418 1.00 0.79 C ATOM 313 CG LYS A 21 6.546 -7.951 -3.493 1.00 1.01 C ATOM 314 CD LYS A 21 5.982 -8.003 -4.904 1.00 1.03 C ATOM 315 CE LYS A 21 4.833 -8.994 -5.007 1.00 1.13 C ATOM 316 NZ LYS A 21 4.248 -9.028 -6.376 1.00 1.58 N1+ ATOM 0 H LYS A 21 7.085 -5.586 -1.530 1.00 0.54 H new ATOM 0 HA LYS A 21 8.467 -8.101 -1.657 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.505 -6.045 -3.664 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.497 -7.396 -4.175 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.796 -8.959 -3.163 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.786 -7.571 -2.810 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.636 -7.011 -5.196 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.770 -8.284 -5.602 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.187 -9.989 -4.739 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.058 -8.727 -4.288 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.468 -9.716 -6.403 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 3.886 -8.085 -6.623 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 4.980 -9.308 -7.060 1.00 1.58 H new ATOM 330 N ARG A 22 10.136 -5.300 -2.113 1.00 0.56 N ATOM 331 CA ARG A 22 11.477 -4.708 -2.218 1.00 0.56 C ATOM 332 C ARG A 22 12.256 -4.843 -0.903 1.00 0.52 C ATOM 333 O ARG A 22 13.489 -4.904 -0.912 1.00 0.66 O ATOM 334 CB ARG A 22 11.382 -3.234 -2.621 1.00 0.63 C ATOM 335 CG ARG A 22 11.117 -3.025 -4.104 1.00 0.92 C ATOM 336 CD ARG A 22 11.126 -1.550 -4.470 1.00 1.04 C ATOM 337 NE ARG A 22 10.905 -1.341 -5.905 1.00 1.25 N ATOM 338 CZ ARG A 22 11.097 -0.179 -6.546 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.518 0.906 -5.897 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.867 -0.105 -7.849 1.00 2.06 N ATOM 0 H ARG A 22 9.390 -4.618 -1.975 1.00 0.56 H new ATOM 0 HA ARG A 22 12.018 -5.255 -2.990 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.586 -2.760 -2.048 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.311 -2.732 -2.352 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.874 -3.550 -4.687 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.153 -3.460 -4.367 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.352 -1.031 -3.904 1.00 1.04 H new ATOM 0 HD3 ARG A 22 12.081 -1.110 -4.182 1.00 1.04 H new ATOM 0 HE ARG A 22 10.582 -2.137 -6.455 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.700 0.862 -4.894 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.658 1.781 -6.403 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.546 -0.929 -8.358 1.00 2.06 H new ATOM 0 HH22 ARG A 22 11.011 0.776 -8.343 1.00 2.06 H new ATOM 354 N LYS A 23 11.521 -4.896 0.221 1.00 0.54 N ATOM 355 CA LYS A 23 12.129 -5.040 1.550 1.00 0.58 C ATOM 356 C LYS A 23 12.366 -6.514 1.906 1.00 0.55 C ATOM 357 O LYS A 23 13.177 -6.818 2.785 1.00 0.59 O ATOM 358 CB LYS A 23 11.249 -4.383 2.614 1.00 0.76 C ATOM 359 CG LYS A 23 11.459 -2.883 2.733 1.00 0.87 C ATOM 360 CD LYS A 23 10.628 -2.290 3.861 1.00 0.92 C ATOM 361 CE LYS A 23 11.048 -0.862 4.178 1.00 1.04 C ATOM 362 NZ LYS A 23 12.329 -0.810 4.939 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.503 -4.841 0.233 1.00 0.54 H new ATOM 0 HA LYS A 23 13.097 -4.539 1.524 1.00 0.58 H new ATOM 0 HB2 LYS A 23 10.203 -4.578 2.379 1.00 0.76 H new ATOM 0 HB3 LYS A 23 11.451 -4.848 3.579 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.514 -2.675 2.910 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.193 -2.402 1.792 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.574 -2.306 3.584 1.00 0.92 H new ATOM 0 HD3 LYS A 23 10.733 -2.907 4.753 1.00 0.92 H new ATOM 0 HE2 LYS A 23 11.156 -0.302 3.249 1.00 1.04 H new ATOM 0 HE3 LYS A 23 10.263 -0.374 4.756 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 12.534 0.174 5.207 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 12.247 -1.393 5.797 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 13.101 -1.175 4.345 1.00 1.28 H new ATOM 376 N ARG A 24 11.653 -7.417 1.217 1.00 0.60 N ATOM 377 CA ARG A 24 11.785 -8.860 1.441 1.00 0.70 C ATOM 378 C ARG A 24 12.815 -9.471 0.482 1.00 0.66 C ATOM 379 O ARG A 24 13.493 -10.442 0.832 1.00 0.76 O ATOM 380 CB ARG A 24 10.428 -9.553 1.266 1.00 0.89 C ATOM 381 CG ARG A 24 10.242 -10.785 2.141 1.00 1.36 C ATOM 382 CD ARG A 24 8.900 -11.452 1.888 1.00 1.41 C ATOM 383 NE ARG A 24 8.712 -12.642 2.726 1.00 1.42 N ATOM 384 CZ ARG A 24 7.691 -13.504 2.612 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.741 -13.331 1.695 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.622 -14.548 3.427 1.00 1.78 N ATOM 0 H ARG A 24 10.975 -7.169 0.496 1.00 0.60 H new ATOM 0 HA ARG A 24 12.133 -9.014 2.463 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.636 -8.839 1.490 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.311 -9.841 0.221 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.045 -11.496 1.946 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.316 -10.501 3.191 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.098 -10.740 2.084 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.827 -11.733 0.837 1.00 1.41 H new ATOM 0 HE ARG A 24 9.409 -12.827 3.448 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.782 -12.531 1.063 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.973 -13.998 1.625 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.343 -14.691 4.135 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.848 -15.208 3.346 1.00 1.78 H new ATOM 400 N GLN A 25 12.921 -8.892 -0.723 1.00 0.59 N ATOM 401 CA GLN A 25 13.865 -9.365 -1.743 1.00 0.62 C ATOM 402 C GLN A 25 15.222 -8.665 -1.615 1.00 0.58 C ATOM 403 O GLN A 25 16.268 -9.305 -1.749 1.00 0.68 O ATOM 404 CB GLN A 25 13.293 -9.146 -3.148 1.00 0.70 C ATOM 405 CG GLN A 25 12.171 -10.113 -3.515 1.00 1.11 C ATOM 406 CD GLN A 25 11.628 -9.904 -4.922 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.357 -9.534 -5.846 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.332 -10.143 -5.090 1.00 1.28 N ATOM 0 H GLN A 25 12.361 -8.091 -1.015 1.00 0.59 H new ATOM 0 HA GLN A 25 14.016 -10.433 -1.583 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.919 -8.125 -3.222 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.097 -9.244 -3.877 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.538 -11.135 -3.423 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.357 -10.001 -2.799 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.763 -10.448 -4.300 1.00 1.28 H new ATOM 0 HE22 GLN A 25 9.906 -10.022 -6.009 1.00 1.28 H new ATOM 417 N GLN A 26 15.190 -7.351 -1.357 1.00 0.55 N ATOM 418 CA GLN A 26 16.411 -6.555 -1.207 1.00 0.64 C ATOM 419 C GLN A 26 16.620 -6.141 0.252 1.00 0.76 C ATOM 420 O GLN A 26 17.697 -6.335 0.817 1.00 0.87 O ATOM 421 CB GLN A 26 16.367 -5.317 -2.114 1.00 0.78 C ATOM 422 CG GLN A 26 16.568 -5.629 -3.590 1.00 0.82 C ATOM 423 CD GLN A 26 16.544 -4.387 -4.457 1.00 1.06 C ATOM 424 OE1 GLN A 26 15.491 -3.975 -4.942 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.709 -3.782 -4.657 1.00 1.13 N ATOM 0 H GLN A 26 14.328 -6.817 -1.248 1.00 0.55 H new ATOM 0 HA GLN A 26 17.255 -7.175 -1.509 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.407 -4.818 -1.985 1.00 0.78 H new ATOM 0 HB3 GLN A 26 17.137 -4.615 -1.793 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.521 -6.142 -3.723 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.788 -6.314 -3.922 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.558 -4.158 -4.235 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.755 -2.941 -5.232 1.00 1.13 H new HETATM 434 N NH2 A 27 15.578 -5.571 0.855 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.838 2.993 2.720 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.660 2.506 4.520 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.513 3.618 4.805 1.00 1.23 C HETATM 441 CC3 3UQ A 101 7.144 4.695 3.935 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.767 2.896 3.475 1.00 1.17 C HETATM 443 CC5 3UQ A 101 6.063 4.247 3.112 1.00 1.11 C