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+ -119:sc= 0.0615 (180deg=-0.0693) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -140:sc= -1.73! USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 95:sc= 1.21 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0349) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.528 8.069 9.369 1.00 2.35 N ATOM 2 CA GLY A 1 -14.808 7.958 8.613 1.00 1.58 C ATOM 3 C GLY A 1 -14.668 7.149 7.337 1.00 1.16 C ATOM 4 O GLY A 1 -13.551 6.804 6.935 1.00 1.12 O ATOM 0 H1 GLY A 1 -13.642 7.640 10.309 1.00 2.35 H new ATOM 0 H2 GLY A 1 -12.775 7.573 8.851 1.00 2.35 H new ATOM 0 H3 GLY A 1 -13.273 9.072 9.475 1.00 2.35 H new ATOM 0 HA2 GLY A 1 -15.562 7.496 9.250 1.00 1.58 H new ATOM 0 HA3 GLY A 1 -15.167 8.957 8.367 1.00 1.58 H new ATOM 10 N ILE A 2 -15.811 6.865 6.691 1.00 1.20 N ATOM 11 CA ILE A 2 -15.855 6.083 5.437 1.00 1.08 C ATOM 12 C ILE A 2 -15.113 6.787 4.288 1.00 1.43 C ATOM 13 O ILE A 2 -14.374 6.147 3.529 1.00 2.45 O ATOM 14 CB ILE A 2 -17.316 5.758 4.991 1.00 1.15 C ATOM 15 CG1 ILE A 2 -18.224 7.009 5.008 1.00 1.40 C ATOM 16 CG2 ILE A 2 -17.905 4.664 5.877 1.00 1.45 C ATOM 17 CD1 ILE A 2 -19.175 7.089 3.829 1.00 1.69 C ATOM 0 H ILE A 2 -16.728 7.168 7.019 1.00 1.20 H new ATOM 0 HA ILE A 2 -15.345 5.146 5.659 1.00 1.08 H new ATOM 0 HB ILE A 2 -17.272 5.405 3.961 1.00 1.15 H new ATOM 0 HG12 ILE A 2 -18.803 7.014 5.931 1.00 1.40 H new ATOM 0 HG13 ILE A 2 -17.598 7.901 5.020 1.00 1.40 H new ATOM 0 HG21 ILE A 2 -18.924 4.446 5.557 1.00 1.45 H new ATOM 0 HG22 ILE A 2 -17.298 3.763 5.794 1.00 1.45 H new ATOM 0 HG23 ILE A 2 -17.915 5.001 6.913 1.00 1.45 H new ATOM 0 HD11 ILE A 2 -19.779 7.993 3.910 1.00 1.69 H new ATOM 0 HD12 ILE A 2 -18.603 7.116 2.901 1.00 1.69 H new ATOM 0 HD13 ILE A 2 -19.827 6.216 3.828 1.00 1.69 H new ATOM 29 N GLY A 3 -15.311 8.111 4.188 1.00 1.01 N ATOM 30 CA GLY A 3 -14.667 8.914 3.149 1.00 1.23 C ATOM 31 C GLY A 3 -13.166 9.077 3.359 1.00 0.93 C ATOM 32 O GLY A 3 -12.417 9.236 2.391 1.00 1.16 O ATOM 0 H GLY A 3 -15.913 8.643 4.816 1.00 1.01 H new ATOM 0 HA2 GLY A 3 -14.843 8.450 2.179 1.00 1.23 H new ATOM 0 HA3 GLY A 3 -15.132 9.899 3.120 1.00 1.23 H new ATOM 36 N ALA A 4 -12.733 9.023 4.631 1.00 0.96 N ATOM 37 CA ALA A 4 -11.316 9.157 4.990 1.00 0.91 C ATOM 38 C ALA A 4 -10.545 7.863 4.713 1.00 0.91 C ATOM 39 O ALA A 4 -9.441 7.901 4.162 1.00 1.37 O ATOM 40 CB ALA A 4 -11.174 9.563 6.451 1.00 1.32 C ATOM 0 H ALA A 4 -13.352 8.886 5.430 1.00 0.96 H new ATOM 0 HA ALA A 4 -10.885 9.940 4.366 1.00 0.91 H new ATOM 0 HB1 ALA A 4 -10.117 9.658 6.701 1.00 1.32 H new ATOM 0 HB2 ALA A 4 -11.673 10.519 6.613 1.00 1.32 H new ATOM 0 HB3 ALA A 4 -11.630 8.803 7.086 1.00 1.32 H new ATOM 46 N VAL A 5 -11.144 6.716 5.084 1.00 0.84 N ATOM 47 CA VAL A 5 -10.520 5.397 4.862 1.00 0.86 C ATOM 48 C VAL A 5 -10.558 4.994 3.378 1.00 0.72 C ATOM 49 O VAL A 5 -9.730 4.204 2.924 1.00 0.86 O ATOM 50 CB VAL A 5 -11.161 4.267 5.727 1.00 1.06 C ATOM 51 CG1 VAL A 5 -10.750 4.411 7.185 1.00 1.28 C ATOM 52 CG2 VAL A 5 -12.688 4.234 5.610 1.00 1.11 C ATOM 0 H VAL A 5 -12.057 6.675 5.538 1.00 0.84 H new ATOM 0 HA VAL A 5 -9.482 5.509 5.177 1.00 0.86 H new ATOM 0 HB VAL A 5 -10.786 3.320 5.338 1.00 1.06 H new ATOM 0 HG11 VAL A 5 -11.207 3.614 7.772 1.00 1.28 H new ATOM 0 HG12 VAL A 5 -9.665 4.345 7.265 1.00 1.28 H new ATOM 0 HG13 VAL A 5 -11.083 5.377 7.563 1.00 1.28 H new ATOM 0 HG21 VAL A 5 -13.083 3.430 6.231 1.00 1.11 H new ATOM 0 HG22 VAL A 5 -13.099 5.186 5.944 1.00 1.11 H new ATOM 0 HG23 VAL A 5 -12.970 4.062 4.571 1.00 1.11 H new ATOM 62 N LEU A 6 -11.521 5.559 2.635 1.00 0.63 N ATOM 63 CA LEU A 6 -11.677 5.277 1.205 1.00 0.66 C ATOM 64 C LEU A 6 -10.752 6.165 0.357 1.00 0.68 C ATOM 65 O LEU A 6 -10.161 5.695 -0.620 1.00 1.05 O ATOM 66 CB LEU A 6 -13.143 5.489 0.787 1.00 0.80 C ATOM 67 CG LEU A 6 -13.612 4.702 -0.445 1.00 0.91 C ATOM 68 CD1 LEU A 6 -14.074 3.303 -0.053 1.00 1.08 C ATOM 69 CD2 LEU A 6 -14.728 5.450 -1.159 1.00 1.13 C ATOM 0 H LEU A 6 -12.206 6.217 3.006 1.00 0.63 H new ATOM 0 HA LEU A 6 -11.397 4.238 1.031 1.00 0.66 H new ATOM 0 HB2 LEU A 6 -13.782 5.223 1.629 1.00 0.80 H new ATOM 0 HB3 LEU A 6 -13.295 6.551 0.595 1.00 0.80 H new ATOM 0 HG LEU A 6 -12.768 4.602 -1.127 1.00 0.91 H new ATOM 0 HD11 LEU A 6 -14.401 2.765 -0.943 1.00 1.08 H new ATOM 0 HD12 LEU A 6 -13.249 2.765 0.413 1.00 1.08 H new ATOM 0 HD13 LEU A 6 -14.903 3.377 0.651 1.00 1.08 H new ATOM 0 HD21 LEU A 6 -15.049 4.879 -2.030 1.00 1.13 H new ATOM 0 HD22 LEU A 6 -15.571 5.581 -0.480 1.00 1.13 H new ATOM 0 HD23 LEU A 6 -14.365 6.427 -1.479 1.00 1.13 H new ATOM 81 N LYS A 7 -10.614 7.438 0.762 1.00 0.57 N ATOM 82 CA LYS A 7 -9.778 8.411 0.041 1.00 0.64 C ATOM 83 C LYS A 7 -8.286 8.285 0.385 1.00 0.66 C ATOM 84 O LYS A 7 -7.438 8.778 -0.365 1.00 0.74 O ATOM 85 CB LYS A 7 -10.254 9.837 0.348 1.00 0.73 C ATOM 86 CG LYS A 7 -10.421 10.721 -0.885 1.00 1.05 C ATOM 87 CD LYS A 7 -11.810 10.577 -1.501 1.00 1.19 C ATOM 88 CE LYS A 7 -11.991 11.486 -2.708 1.00 1.59 C ATOM 89 NZ LYS A 7 -11.244 10.994 -3.900 1.00 1.52 N1+ ATOM 0 H LYS A 7 -11.073 7.818 1.589 1.00 0.57 H new ATOM 0 HA LYS A 7 -9.886 8.195 -1.022 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -11.207 9.784 0.875 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -9.541 10.308 1.025 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -10.251 11.762 -0.612 1.00 1.05 H new ATOM 0 HG3 LYS A 7 -9.666 10.458 -1.626 1.00 1.05 H new ATOM 0 HD2 LYS A 7 -11.969 9.541 -1.799 1.00 1.19 H new ATOM 0 HD3 LYS A 7 -12.566 10.813 -0.752 1.00 1.19 H new ATOM 0 HE2 LYS A 7 -13.051 11.559 -2.950 1.00 1.59 H new ATOM 0 HE3 LYS A 7 -11.652 12.491 -2.458 1.00 1.59 H new ATOM 0 HZ1 LYS A 7 -11.396 11.644 -4.698 1.00 1.52 H new ATOM 0 HZ2 LYS A 7 -10.229 10.949 -3.679 1.00 1.52 H new ATOM 0 HZ3 LYS A 7 -11.585 10.045 -4.156 1.00 1.52 H new ATOM 103 N VAL A 8 -7.971 7.632 1.513 1.00 0.65 N ATOM 104 CA VAL A 8 -6.574 7.463 1.940 1.00 0.75 C ATOM 105 C VAL A 8 -6.094 6.017 1.729 1.00 0.73 C ATOM 106 O VAL A 8 -4.970 5.806 1.263 1.00 1.09 O ATOM 107 CB VAL A 8 -6.362 7.890 3.429 1.00 0.88 C ATOM 108 CG1 VAL A 8 -4.897 7.767 3.855 1.00 0.99 C ATOM 109 CG2 VAL A 8 -6.839 9.322 3.659 1.00 0.86 C ATOM 0 H VAL A 8 -8.658 7.215 2.142 1.00 0.65 H new ATOM 0 HA VAL A 8 -5.974 8.122 1.313 1.00 0.75 H new ATOM 0 HB VAL A 8 -6.955 7.209 4.039 1.00 0.88 H new ATOM 0 HG11 VAL A 8 -4.794 8.073 4.896 1.00 0.99 H new ATOM 0 HG12 VAL A 8 -4.572 6.732 3.748 1.00 0.99 H new ATOM 0 HG13 VAL A 8 -4.280 8.408 3.225 1.00 0.99 H new ATOM 0 HG21 VAL A 8 -6.681 9.595 4.702 1.00 0.86 H new ATOM 0 HG22 VAL A 8 -6.277 10.000 3.017 1.00 0.86 H new ATOM 0 HG23 VAL A 8 -7.900 9.394 3.422 1.00 0.86 H new ATOM 119 N LEU A 9 -6.940 5.034 2.070 1.00 0.61 N ATOM 120 CA LEU A 9 -6.570 3.619 1.926 1.00 0.66 C ATOM 121 C LEU A 9 -7.004 3.040 0.575 1.00 0.63 C ATOM 122 O LEU A 9 -6.295 2.200 0.012 1.00 0.80 O ATOM 123 CB LEU A 9 -7.167 2.785 3.068 1.00 0.82 C ATOM 124 CG LEU A 9 -6.252 1.696 3.650 1.00 0.99 C ATOM 125 CD1 LEU A 9 -6.701 1.327 5.055 1.00 1.17 C ATOM 126 CD2 LEU A 9 -6.238 0.455 2.761 1.00 1.19 C ATOM 0 H LEU A 9 -7.876 5.190 2.444 1.00 0.61 H new ATOM 0 HA LEU A 9 -5.482 3.570 1.973 1.00 0.66 H new ATOM 0 HB2 LEU A 9 -7.455 3.460 3.874 1.00 0.82 H new ATOM 0 HB3 LEU A 9 -8.080 2.311 2.708 1.00 0.82 H new ATOM 0 HG LEU A 9 -5.239 2.095 3.692 1.00 0.99 H new ATOM 0 HD11 LEU A 9 -6.044 0.555 5.456 1.00 1.17 H new ATOM 0 HD12 LEU A 9 -6.657 2.209 5.694 1.00 1.17 H new ATOM 0 HD13 LEU A 9 -7.724 0.953 5.023 1.00 1.17 H new ATOM 0 HD21 LEU A 9 -5.582 -0.298 3.198 1.00 1.19 H new ATOM 0 HD22 LEU A 9 -7.248 0.054 2.680 1.00 1.19 H new ATOM 0 HD23 LEU A 9 -5.873 0.722 1.769 1.00 1.19 H new ATOM 138 N THR A 10 -8.160 3.485 0.060 1.00 0.58 N ATOM 139 CA THR A 10 -8.669 2.992 -1.224 1.00 0.70 C ATOM 140 C THR A 10 -8.266 3.940 -2.368 1.00 0.70 C ATOM 141 O THR A 10 -9.113 4.570 -3.013 1.00 0.88 O ATOM 142 CB THR A 10 -10.210 2.792 -1.197 1.00 0.82 C ATOM 143 OG1 THR A 10 -10.647 2.474 0.130 1.00 0.97 O ATOM 144 CG2 THR A 10 -10.638 1.673 -2.141 1.00 1.05 C ATOM 0 H THR A 10 -8.755 4.180 0.511 1.00 0.58 H new ATOM 0 HA THR A 10 -8.216 2.017 -1.401 1.00 0.70 H new ATOM 0 HB THR A 10 -10.668 3.725 -1.524 1.00 0.82 H new ATOM 0 HG1 THR A 10 -11.343 1.786 0.089 1.00 0.97 H new ATOM 0 HG21 THR A 10 -11.721 1.557 -2.100 1.00 1.05 H new ATOM 0 HG22 THR A 10 -10.338 1.921 -3.159 1.00 1.05 H new ATOM 0 HG23 THR A 10 -10.161 0.740 -1.839 1.00 1.05 H new ATOM 152 N THR A 11 -6.949 4.035 -2.592 1.00 0.59 N ATOM 153 CA THR A 11 -6.381 4.884 -3.646 1.00 0.70 C ATOM 154 C THR A 11 -5.129 4.245 -4.249 1.00 0.80 C ATOM 155 O THR A 11 -4.967 4.220 -5.473 1.00 1.51 O ATOM 156 CB THR A 11 -6.022 6.295 -3.126 1.00 0.65 C ATOM 157 OG1 THR A 11 -5.342 6.201 -1.867 1.00 0.51 O ATOM 158 CG2 THR A 11 -7.269 7.156 -2.975 1.00 0.76 C ATOM 0 H THR A 11 -6.250 3.527 -2.050 1.00 0.59 H new ATOM 0 HA THR A 11 -7.151 4.981 -4.412 1.00 0.70 H new ATOM 0 HB THR A 11 -5.364 6.766 -3.857 1.00 0.65 H new ATOM 0 HG1 THR A 11 -5.118 7.100 -1.548 1.00 0.51 H new ATOM 0 HG21 THR A 11 -6.987 8.143 -2.608 1.00 0.76 H new ATOM 0 HG22 THR A 11 -7.762 7.256 -3.942 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.952 6.687 -2.267 1.00 0.76 H new ATOM 166 N GLY A 12 -4.251 3.733 -3.375 1.00 0.88 N ATOM 167 CA GLY A 12 -3.019 3.093 -3.816 1.00 0.94 C ATOM 168 C GLY A 12 -2.823 1.726 -3.187 1.00 0.89 C ATOM 169 O GLY A 12 -2.607 1.622 -1.977 1.00 0.98 O ATOM 0 H GLY A 12 -4.377 3.753 -2.363 1.00 0.88 H new ATOM 0 HA2 GLY A 12 -3.033 2.993 -4.901 1.00 0.94 H new ATOM 0 HA3 GLY A 12 -2.171 3.731 -3.566 1.00 0.94 H new ATOM 173 N LEU A 13 -2.897 0.682 -4.018 1.00 0.80 N ATOM 174 CA LEU A 13 -2.735 -0.700 -3.559 1.00 0.75 C ATOM 175 C LEU A 13 -1.350 -1.283 -3.917 1.00 0.67 C ATOM 176 O LEU A 13 -0.736 -1.921 -3.056 1.00 0.63 O ATOM 177 CB LEU A 13 -3.850 -1.592 -4.130 1.00 0.84 C ATOM 178 CG LEU A 13 -5.080 -1.778 -3.229 1.00 0.93 C ATOM 179 CD1 LEU A 13 -6.070 -0.632 -3.408 1.00 1.50 C ATOM 180 CD2 LEU A 13 -5.751 -3.111 -3.522 1.00 1.20 C ATOM 0 H LEU A 13 -3.069 0.770 -5.019 1.00 0.80 H new ATOM 0 HA LEU A 13 -2.807 -0.683 -2.472 1.00 0.75 H new ATOM 0 HB2 LEU A 13 -4.178 -1.169 -5.079 1.00 0.84 H new ATOM 0 HB3 LEU A 13 -3.429 -2.574 -4.347 1.00 0.84 H new ATOM 0 HG LEU A 13 -4.745 -1.774 -2.192 1.00 0.93 H new ATOM 0 HD11 LEU A 13 -6.931 -0.790 -2.758 1.00 1.50 H new ATOM 0 HD12 LEU A 13 -5.587 0.310 -3.148 1.00 1.50 H new ATOM 0 HD13 LEU A 13 -6.401 -0.596 -4.446 1.00 1.50 H new ATOM 0 HD21 LEU A 13 -6.621 -3.230 -2.876 1.00 1.20 H new ATOM 0 HD22 LEU A 13 -6.066 -3.138 -4.565 1.00 1.20 H new ATOM 0 HD23 LEU A 13 -5.047 -3.922 -3.335 1.00 1.20 H new ATOM 192 N PRO A 14 -0.813 -1.094 -5.177 1.00 0.71 N ATOM 193 CA PRO A 14 0.513 -1.641 -5.568 1.00 0.73 C ATOM 194 C PRO A 14 1.699 -1.004 -4.828 1.00 0.75 C ATOM 195 O PRO A 14 2.833 -1.476 -4.955 1.00 0.92 O ATOM 196 CB PRO A 14 0.614 -1.336 -7.071 1.00 0.85 C ATOM 197 CG PRO A 14 -0.769 -1.002 -7.508 1.00 0.91 C ATOM 198 CD PRO A 14 -1.429 -0.373 -6.319 1.00 0.81 C ATOM 0 HA PRO A 14 0.571 -2.700 -5.316 1.00 0.73 H new ATOM 0 HB2 PRO A 14 1.295 -0.505 -7.257 1.00 0.85 H new ATOM 0 HB3 PRO A 14 1.001 -2.195 -7.620 1.00 0.85 H new ATOM 0 HG2 PRO A 14 -0.757 -0.318 -8.357 1.00 0.91 H new ATOM 0 HG3 PRO A 14 -1.306 -1.896 -7.826 1.00 0.91 H new ATOM 0 HD2 PRO A 14 -1.237 0.699 -6.271 1.00 0.81 H new ATOM 0 HD3 PRO A 14 -2.511 -0.503 -6.342 1.00 0.81 H new ATOM 206 N ALA A 15 1.431 0.060 -4.051 1.00 0.67 N ATOM 207 CA ALA A 15 2.472 0.761 -3.286 1.00 0.73 C ATOM 208 C ALA A 15 2.925 -0.058 -2.071 1.00 0.73 C ATOM 209 O ALA A 15 4.125 -0.149 -1.788 1.00 0.88 O ATOM 210 CB ALA A 15 1.976 2.133 -2.850 1.00 0.80 C ATOM 0 H ALA A 15 0.497 0.453 -3.937 1.00 0.67 H new ATOM 0 HA ALA A 15 3.336 0.889 -3.938 1.00 0.73 H new ATOM 0 HB1 ALA A 15 2.758 2.640 -2.285 1.00 0.80 H new ATOM 0 HB2 ALA A 15 1.723 2.725 -3.730 1.00 0.80 H new ATOM 0 HB3 ALA A 15 1.092 2.018 -2.223 1.00 0.80 H new ATOM 216 N LEU A 16 1.952 -0.665 -1.372 1.00 0.64 N ATOM 217 CA LEU A 16 2.226 -1.497 -0.191 1.00 0.67 C ATOM 218 C LEU A 16 2.819 -2.851 -0.597 1.00 0.63 C ATOM 219 O LEU A 16 3.672 -3.400 0.109 1.00 0.76 O ATOM 220 CB LEU A 16 0.942 -1.709 0.625 1.00 0.75 C ATOM 221 CG LEU A 16 0.372 -0.453 1.298 1.00 0.96 C ATOM 222 CD1 LEU A 16 -1.138 -0.563 1.434 1.00 1.20 C ATOM 223 CD2 LEU A 16 1.009 -0.231 2.665 1.00 1.23 C ATOM 0 H LEU A 16 0.962 -0.593 -1.607 1.00 0.64 H new ATOM 0 HA LEU A 16 2.956 -0.973 0.426 1.00 0.67 H new ATOM 0 HB2 LEU A 16 0.179 -2.126 -0.033 1.00 0.75 H new ATOM 0 HB3 LEU A 16 1.141 -2.454 1.395 1.00 0.75 H new ATOM 0 HG LEU A 16 0.607 0.405 0.668 1.00 0.96 H new ATOM 0 HD11 LEU A 16 -1.527 0.336 1.913 1.00 1.20 H new ATOM 0 HD12 LEU A 16 -1.585 -0.670 0.446 1.00 1.20 H new ATOM 0 HD13 LEU A 16 -1.386 -1.434 2.041 1.00 1.20 H new ATOM 0 HD21 LEU A 16 0.588 0.665 3.121 1.00 1.23 H new ATOM 0 HD22 LEU A 16 0.809 -1.091 3.304 1.00 1.23 H new ATOM 0 HD23 LEU A 16 2.086 -0.108 2.549 1.00 1.23 H new ATOM 235 N ILE A 17 2.368 -3.366 -1.757 1.00 0.53 N ATOM 236 CA ILE A 17 2.848 -4.648 -2.305 1.00 0.52 C ATOM 237 C ILE A 17 4.304 -4.503 -2.785 1.00 0.53 C ATOM 238 O ILE A 17 5.120 -5.415 -2.608 1.00 0.63 O ATOM 239 CB ILE A 17 1.956 -5.157 -3.492 1.00 0.54 C ATOM 240 CG1 ILE A 17 0.438 -4.884 -3.264 1.00 0.60 C ATOM 241 CG2 ILE A 17 2.198 -6.648 -3.767 1.00 0.58 C ATOM 242 CD1 ILE A 17 -0.156 -5.424 -1.963 1.00 0.64 C ATOM 0 H ILE A 17 1.665 -2.908 -2.337 1.00 0.53 H new ATOM 0 HA ILE A 17 2.788 -5.384 -1.503 1.00 0.52 H new ATOM 0 HB ILE A 17 2.257 -4.585 -4.370 1.00 0.54 H new ATOM 0 HG12 ILE A 17 0.275 -3.807 -3.294 1.00 0.60 H new ATOM 0 HG13 ILE A 17 -0.117 -5.313 -4.098 1.00 0.60 H new ATOM 0 HG21 ILE A 17 1.567 -6.973 -4.594 1.00 0.58 H new ATOM 0 HG22 ILE A 17 3.245 -6.805 -4.026 1.00 0.58 H new ATOM 0 HG23 ILE A 17 1.954 -7.227 -2.876 1.00 0.58 H new ATOM 0 HD11 ILE A 17 -1.216 -5.174 -1.915 1.00 0.64 H new ATOM 0 HD12 ILE A 17 -0.037 -6.507 -1.931 1.00 0.64 H new ATOM 0 HD13 ILE A 17 0.361 -4.977 -1.114 1.00 0.64 H new ATOM 254 N SER A 18 4.610 -3.336 -3.379 1.00 0.53 N ATOM 255 CA SER A 18 5.957 -3.027 -3.876 1.00 0.60 C ATOM 256 C SER A 18 6.917 -2.716 -2.722 1.00 0.59 C ATOM 257 O SER A 18 8.125 -2.940 -2.837 1.00 0.88 O ATOM 258 CB SER A 18 5.907 -1.845 -4.846 1.00 0.73 C ATOM 259 OG SER A 18 5.199 -2.182 -6.027 1.00 0.80 O ATOM 0 H SER A 18 3.934 -2.587 -3.526 1.00 0.53 H new ATOM 0 HA SER A 18 6.329 -3.907 -4.402 1.00 0.60 H new ATOM 0 HB2 SER A 18 5.428 -0.994 -4.362 1.00 0.73 H new ATOM 0 HB3 SER A 18 6.921 -1.538 -5.102 1.00 0.73 H new ATOM 0 HG SER A 18 4.263 -1.906 -5.937 1.00 0.80 H new ATOM 265 N TRP A 19 6.359 -2.207 -1.607 1.00 0.49 N ATOM 266 CA TRP A 19 7.144 -1.879 -0.409 1.00 0.54 C ATOM 267 C TRP A 19 7.542 -3.147 0.358 1.00 0.50 C ATOM 268 O TRP A 19 8.662 -3.241 0.872 1.00 0.59 O ATOM 269 CB TRP A 19 6.357 -0.936 0.505 1.00 0.68 C ATOM 270 CG TRP A 19 6.782 0.499 0.385 1.00 0.62 C ATOM 271 CD1 TRP A 19 6.350 1.411 -0.536 1.00 0.96 C ATOM 272 CD2 TRP A 19 7.724 1.194 1.207 1.00 0.63 C ATOM 273 NE1 TRP A 19 6.970 2.627 -0.333 1.00 1.09 N ATOM 274 CE2 TRP A 19 7.822 2.532 0.739 1.00 0.90 C ATOM 275 CE3 TRP A 19 8.526 0.844 2.319 1.00 0.84 C ATOM 276 CZ2 TRP A 19 8.655 3.517 1.307 1.00 1.16 C ATOM 277 CZ3 TRP A 19 9.361 1.794 2.892 1.00 1.15 C ATOM 278 CH2 TRP A 19 9.433 3.133 2.398 1.00 1.24 C ATOM 0 H TRP A 19 5.362 -2.014 -1.515 1.00 0.49 H new ATOM 0 HA TRP A 19 8.056 -1.378 -0.734 1.00 0.54 H new ATOM 0 HB2 TRP A 19 5.296 -1.014 0.269 1.00 0.68 H new ATOM 0 HB3 TRP A 19 6.478 -1.258 1.539 1.00 0.68 H new ATOM 0 HD1 TRP A 19 5.627 1.209 -1.312 1.00 0.96 H new ATOM 0 HE1 TRP A 19 6.819 3.466 -0.893 1.00 1.09 H new ATOM 0 HE3 TRP A 19 8.489 -0.158 2.720 1.00 0.84 H new ATOM 0 HZ2 TRP A 19 8.689 4.523 0.915 1.00 1.16 H new ATOM 0 HZ3 TRP A 19 9.974 1.513 3.736 1.00 1.15 H new ATOM 0 HH2 TRP A 19 10.091 3.848 2.870 1.00 1.24 H new ATOM 289 N ILE A 20 6.616 -4.123 0.414 1.00 0.52 N ATOM 290 CA ILE A 20 6.865 -5.407 1.096 1.00 0.56 C ATOM 291 C ILE A 20 7.761 -6.322 0.244 1.00 0.59 C ATOM 292 O ILE A 20 8.537 -7.117 0.782 1.00 0.75 O ATOM 293 CB ILE A 20 5.551 -6.158 1.480 1.00 0.71 C ATOM 294 CG1 ILE A 20 4.585 -6.292 0.288 1.00 0.93 C ATOM 295 CG2 ILE A 20 4.859 -5.459 2.642 1.00 1.12 C ATOM 296 CD1 ILE A 20 4.679 -7.627 -0.419 1.00 1.33 C ATOM 0 H ILE A 20 5.689 -4.047 -0.005 1.00 0.52 H new ATOM 0 HA ILE A 20 7.380 -5.160 2.024 1.00 0.56 H new ATOM 0 HB ILE A 20 5.835 -7.166 1.783 1.00 0.71 H new ATOM 0 HG12 ILE A 20 3.564 -6.148 0.640 1.00 0.93 H new ATOM 0 HG13 ILE A 20 4.791 -5.496 -0.427 1.00 0.93 H new ATOM 0 HG21 ILE A 20 3.945 -5.995 2.897 1.00 1.12 H new ATOM 0 HG22 ILE A 20 5.524 -5.444 3.506 1.00 1.12 H new ATOM 0 HG23 ILE A 20 4.612 -4.436 2.357 1.00 1.12 H new ATOM 0 HD11 ILE A 20 3.971 -7.651 -1.247 1.00 1.33 H new ATOM 0 HD12 ILE A 20 5.690 -7.766 -0.802 1.00 1.33 H new ATOM 0 HD13 ILE A 20 4.444 -8.428 0.282 1.00 1.33 H new ATOM 308 N LYS A 21 7.641 -6.187 -1.091 1.00 0.54 N ATOM 309 CA LYS A 21 8.444 -6.969 -2.043 1.00 0.66 C ATOM 310 C LYS A 21 9.880 -6.437 -2.122 1.00 0.60 C ATOM 311 O LYS A 21 10.823 -7.208 -2.321 1.00 0.70 O ATOM 312 CB LYS A 21 7.804 -6.948 -3.434 1.00 0.79 C ATOM 313 CG LYS A 21 6.632 -7.906 -3.583 1.00 1.01 C ATOM 314 CD LYS A 21 6.126 -7.948 -5.016 1.00 1.03 C ATOM 315 CE LYS A 21 5.052 -9.010 -5.194 1.00 1.13 C ATOM 316 NZ LYS A 21 4.518 -9.033 -6.584 1.00 1.58 N1+ ATOM 0 H LYS A 21 6.990 -5.538 -1.534 1.00 0.54 H new ATOM 0 HA LYS A 21 8.476 -7.997 -1.683 1.00 0.66 H new ATOM 0 HB2 LYS A 21 7.464 -5.936 -3.652 1.00 0.79 H new ATOM 0 HB3 LYS A 21 8.562 -7.197 -4.177 1.00 0.79 H new ATOM 0 HG2 LYS A 21 6.936 -8.906 -3.274 1.00 1.01 H new ATOM 0 HG3 LYS A 21 5.823 -7.600 -2.919 1.00 1.01 H new ATOM 0 HD2 LYS A 21 5.724 -6.973 -5.290 1.00 1.03 H new ATOM 0 HD3 LYS A 21 6.957 -8.152 -5.691 1.00 1.03 H new ATOM 0 HE2 LYS A 21 5.465 -9.988 -4.947 1.00 1.13 H new ATOM 0 HE3 LYS A 21 4.237 -8.823 -4.495 1.00 1.13 H new ATOM 0 HZ1 LYS A 21 3.789 -9.770 -6.664 1.00 1.58 H new ATOM 0 HZ2 LYS A 21 4.101 -8.108 -6.811 1.00 1.58 H new ATOM 0 HZ3 LYS A 21 5.291 -9.237 -7.249 1.00 1.58 H new ATOM 330 N ARG A 22 10.028 -5.110 -1.958 1.00 0.56 N ATOM 331 CA ARG A 22 11.342 -4.451 -1.982 1.00 0.56 C ATOM 332 C ARG A 22 12.055 -4.594 -0.633 1.00 0.52 C ATOM 333 O ARG A 22 13.287 -4.562 -0.570 1.00 0.66 O ATOM 334 CB ARG A 22 11.195 -2.968 -2.337 1.00 0.63 C ATOM 335 CG ARG A 22 11.017 -2.710 -3.825 1.00 0.92 C ATOM 336 CD ARG A 22 10.923 -1.222 -4.124 1.00 1.04 C ATOM 337 NE ARG A 22 10.856 -0.952 -5.565 1.00 1.25 N ATOM 338 CZ ARG A 22 10.930 0.268 -6.118 1.00 1.56 C ATOM 339 NH1 ARG A 22 11.076 1.358 -5.367 1.00 1.61 N1+ ATOM 340 NH2 ARG A 22 10.861 0.394 -7.436 1.00 2.06 N ATOM 0 H ARG A 22 9.247 -4.471 -1.807 1.00 0.56 H new ATOM 0 HA ARG A 22 11.945 -4.941 -2.746 1.00 0.56 H new ATOM 0 HB2 ARG A 22 10.339 -2.559 -1.801 1.00 0.63 H new ATOM 0 HB3 ARG A 22 12.076 -2.431 -1.987 1.00 0.63 H new ATOM 0 HG2 ARG A 22 11.855 -3.140 -4.373 1.00 0.92 H new ATOM 0 HG3 ARG A 22 10.115 -3.211 -4.177 1.00 0.92 H new ATOM 0 HD2 ARG A 22 10.039 -0.810 -3.637 1.00 1.04 H new ATOM 0 HD3 ARG A 22 11.788 -0.712 -3.700 1.00 1.04 H new ATOM 0 HE ARG A 22 10.745 -1.749 -6.191 1.00 1.25 H new ATOM 0 HH11 ARG A 22 11.134 1.274 -4.352 1.00 1.61 H new ATOM 0 HH12 ARG A 22 11.130 2.277 -5.807 1.00 1.61 H new ATOM 0 HH21 ARG A 22 10.752 -0.433 -8.022 1.00 2.06 H new ATOM 0 HH22 ARG A 22 10.917 1.318 -7.864 1.00 2.06 H new ATOM 354 N LYS A 23 11.262 -4.753 0.440 1.00 0.54 N ATOM 355 CA LYS A 23 11.793 -4.921 1.798 1.00 0.58 C ATOM 356 C LYS A 23 12.124 -6.389 2.092 1.00 0.55 C ATOM 357 O LYS A 23 12.922 -6.682 2.987 1.00 0.59 O ATOM 358 CB LYS A 23 10.789 -4.402 2.829 1.00 0.76 C ATOM 359 CG LYS A 23 11.097 -3.000 3.329 1.00 0.87 C ATOM 360 CD LYS A 23 10.098 -2.555 4.386 1.00 0.92 C ATOM 361 CE LYS A 23 10.526 -1.258 5.059 1.00 1.04 C ATOM 362 NZ LYS A 23 11.668 -1.460 5.997 1.00 1.28 N1+ ATOM 0 H LYS A 23 10.243 -4.768 0.389 1.00 0.54 H new ATOM 0 HA LYS A 23 12.714 -4.343 1.866 1.00 0.58 H new ATOM 0 HB2 LYS A 23 9.792 -4.410 2.388 1.00 0.76 H new ATOM 0 HB3 LYS A 23 10.768 -5.085 3.678 1.00 0.76 H new ATOM 0 HG2 LYS A 23 12.104 -2.974 3.744 1.00 0.87 H new ATOM 0 HG3 LYS A 23 11.079 -2.302 2.492 1.00 0.87 H new ATOM 0 HD2 LYS A 23 9.119 -2.420 3.927 1.00 0.92 H new ATOM 0 HD3 LYS A 23 9.992 -3.337 5.138 1.00 0.92 H new ATOM 0 HE2 LYS A 23 10.808 -0.531 4.297 1.00 1.04 H new ATOM 0 HE3 LYS A 23 9.681 -0.837 5.604 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 11.837 -0.584 6.531 1.00 1.28 H new ATOM 0 HZ2 LYS A 23 11.442 -2.231 6.658 1.00 1.28 H new ATOM 0 HZ3 LYS A 23 12.522 -1.706 5.457 1.00 1.28 H new ATOM 376 N ARG A 24 11.500 -7.299 1.331 1.00 0.60 N ATOM 377 CA ARG A 24 11.717 -8.741 1.489 1.00 0.70 C ATOM 378 C ARG A 24 12.807 -9.246 0.535 1.00 0.66 C ATOM 379 O ARG A 24 13.545 -10.177 0.871 1.00 0.76 O ATOM 380 CB ARG A 24 10.408 -9.497 1.236 1.00 0.89 C ATOM 381 CG ARG A 24 10.223 -10.723 2.119 1.00 1.36 C ATOM 382 CD ARG A 24 8.907 -11.424 1.822 1.00 1.41 C ATOM 383 NE ARG A 24 8.674 -12.563 2.716 1.00 1.42 N ATOM 384 CZ ARG A 24 7.648 -13.420 2.608 1.00 1.54 C ATOM 385 NH1 ARG A 24 6.739 -13.289 1.643 1.00 1.76 N1+ ATOM 386 NH2 ARG A 24 7.532 -14.416 3.476 1.00 1.78 N ATOM 0 H ARG A 24 10.836 -7.058 0.595 1.00 0.60 H new ATOM 0 HA ARG A 24 12.050 -8.924 2.511 1.00 0.70 H new ATOM 0 HB2 ARG A 24 9.571 -8.817 1.395 1.00 0.89 H new ATOM 0 HB3 ARG A 24 10.374 -9.806 0.191 1.00 0.89 H new ATOM 0 HG2 ARG A 24 11.050 -11.415 1.961 1.00 1.36 H new ATOM 0 HG3 ARG A 24 10.251 -10.426 3.167 1.00 1.36 H new ATOM 0 HD2 ARG A 24 8.087 -10.712 1.921 1.00 1.41 H new ATOM 0 HD3 ARG A 24 8.906 -11.769 0.788 1.00 1.41 H new ATOM 0 HE ARG A 24 9.340 -12.714 3.474 1.00 1.42 H new ATOM 0 HH11 ARG A 24 6.816 -12.527 0.970 1.00 1.76 H new ATOM 0 HH12 ARG A 24 5.966 -13.951 1.577 1.00 1.76 H new ATOM 0 HH21 ARG A 24 8.221 -14.527 4.220 1.00 1.78 H new ATOM 0 HH22 ARG A 24 6.754 -15.071 3.399 1.00 1.78 H new ATOM 400 N GLN A 25 12.898 -8.623 -0.651 1.00 0.59 N ATOM 401 CA GLN A 25 13.893 -9.001 -1.662 1.00 0.62 C ATOM 402 C GLN A 25 15.195 -8.209 -1.493 1.00 0.58 C ATOM 403 O GLN A 25 16.286 -8.780 -1.580 1.00 0.68 O ATOM 404 CB GLN A 25 13.335 -8.790 -3.075 1.00 0.70 C ATOM 405 CG GLN A 25 12.299 -9.829 -3.493 1.00 1.11 C ATOM 406 CD GLN A 25 11.791 -9.639 -4.916 1.00 1.18 C ATOM 407 OE1 GLN A 25 12.517 -9.181 -5.803 1.00 1.50 O ATOM 408 NE2 GLN A 25 10.532 -9.995 -5.142 1.00 1.28 N ATOM 0 H GLN A 25 12.291 -7.853 -0.932 1.00 0.59 H new ATOM 0 HA GLN A 25 14.116 -10.058 -1.520 1.00 0.62 H new ATOM 0 HB2 GLN A 25 12.885 -7.799 -3.133 1.00 0.70 H new ATOM 0 HB3 GLN A 25 14.160 -8.807 -3.787 1.00 0.70 H new ATOM 0 HG2 GLN A 25 12.735 -10.824 -3.401 1.00 1.11 H new ATOM 0 HG3 GLN A 25 11.455 -9.786 -2.805 1.00 1.11 H new ATOM 0 HE21 GLN A 25 9.964 -10.370 -4.382 1.00 1.28 H new ATOM 0 HE22 GLN A 25 10.133 -9.894 -6.075 1.00 1.28 H new ATOM 417 N GLN A 26 15.068 -6.897 -1.251 1.00 0.55 N ATOM 418 CA GLN A 26 16.228 -6.022 -1.066 1.00 0.64 C ATOM 419 C GLN A 26 16.454 -5.711 0.416 1.00 0.76 C ATOM 420 O GLN A 26 17.562 -5.857 0.933 1.00 0.87 O ATOM 421 CB GLN A 26 16.060 -4.721 -1.865 1.00 0.78 C ATOM 422 CG GLN A 26 16.244 -4.893 -3.366 1.00 0.82 C ATOM 423 CD GLN A 26 16.068 -3.594 -4.126 1.00 1.06 C ATOM 424 OE1 GLN A 26 14.962 -3.249 -4.542 1.00 1.31 O ATOM 425 NE2 GLN A 26 17.162 -2.864 -4.311 1.00 1.13 N ATOM 0 H GLN A 26 14.169 -6.420 -1.179 1.00 0.55 H new ATOM 0 HA GLN A 26 17.106 -6.549 -1.440 1.00 0.64 H new ATOM 0 HB2 GLN A 26 15.067 -4.314 -1.675 1.00 0.78 H new ATOM 0 HB3 GLN A 26 16.780 -3.987 -1.502 1.00 0.78 H new ATOM 0 HG2 GLN A 26 17.238 -5.293 -3.563 1.00 0.82 H new ATOM 0 HG3 GLN A 26 15.526 -5.626 -3.735 1.00 0.82 H new ATOM 0 HE21 GLN A 26 18.059 -3.188 -3.949 1.00 1.13 H new ATOM 0 HE22 GLN A 26 17.105 -1.979 -4.815 1.00 1.13 H new HETATM 434 N NH2 A 27 15.391 -5.279 1.093 1.00 0.84 N TER 437 NH2 A 27 HETATM 438 RU 3UQ A 101 7.379 2.709 3.021 1.00 0.85 RU HETATM 439 CC1 3UQ A 101 6.228 2.067 4.789 1.00 1.25 C HETATM 440 CC2 3UQ A 101 7.084 3.153 5.155 1.00 1.23 C HETATM 441 CC3 3UQ A 101 6.700 4.299 4.385 1.00 1.10 C HETATM 442 CC4 3UQ A 101 5.319 2.543 3.794 1.00 1.17 C HETATM 443 CC5 3UQ A 101 5.608 3.921 3.544 1.00 1.11 C