USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 hydrogens (0 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 ARG N :NH3+ 180:sc= -0.0914 (180deg=-0.0914) USER MOD Single : A 2 MET CE :methyl -167:sc=-0.00144 (180deg=-0.204) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.235 -6.001 1.685 1.00 3.25 N ATOM 2 CA ARG A 1 5.474 -5.325 0.416 1.00 74.21 C ATOM 3 C ARG A 1 6.111 -6.273 -0.595 1.00 41.41 C ATOM 4 O ARG A 1 6.315 -5.914 -1.755 1.00 14.30 O ATOM 5 CB ARG A 1 6.373 -4.105 0.625 1.00 24.25 C ATOM 6 CG ARG A 1 5.695 -2.785 0.295 1.00 33.23 C ATOM 7 CD ARG A 1 6.194 -1.663 1.193 1.00 45.24 C ATOM 8 NE ARG A 1 5.280 -1.400 2.299 1.00 22.42 N ATOM 9 CZ ARG A 1 5.347 -0.317 3.066 1.00 4.12 C ATOM 10 NH1 ARG A 1 6.282 0.597 2.847 1.00 14.31 N ATOM 11 NH2 ARG A 1 4.478 -0.147 4.055 1.00 41.41 N ATOM 0 H1 ARG A 1 4.801 -5.336 2.356 1.00 3.25 H new ATOM 0 H2 ARG A 1 4.595 -6.807 1.534 1.00 3.25 H new ATOM 0 H3 ARG A 1 6.138 -6.343 2.071 1.00 3.25 H new ATOM 0 HA ARG A 1 4.512 -4.996 0.022 1.00 74.21 H new ATOM 0 HB2 ARG A 1 6.706 -4.083 1.663 1.00 24.25 H new ATOM 0 HB3 ARG A 1 7.264 -4.211 0.006 1.00 24.25 H new ATOM 0 HG2 ARG A 1 5.883 -2.529 -0.748 1.00 33.23 H new ATOM 0 HG3 ARG A 1 4.616 -2.891 0.408 1.00 33.23 H new ATOM 0 HD2 ARG A 1 7.176 -1.925 1.588 1.00 45.24 H new ATOM 0 HD3 ARG A 1 6.320 -0.755 0.603 1.00 45.24 H new ATOM 0 HE ARG A 1 4.550 -2.085 2.494 1.00 22.42 H new ATOM 0 HH11 ARG A 1 6.952 0.470 2.088 1.00 14.31 H new ATOM 0 HH12 ARG A 1 6.331 1.428 3.437 1.00 14.31 H new ATOM 0 HH21 ARG A 1 3.758 -0.848 4.227 1.00 41.41 H new ATOM 0 HH22 ARG A 1 4.531 0.685 4.643 1.00 41.41 H new ATOM 25 N MET A 2 6.425 -7.484 -0.146 1.00 31.30 N ATOM 26 CA MET A 2 7.039 -8.484 -1.011 1.00 3.14 C ATOM 27 C MET A 2 6.093 -8.880 -2.141 1.00 32.23 C ATOM 28 O MET A 2 6.509 -9.484 -3.131 1.00 74.43 O ATOM 29 CB MET A 2 7.430 -9.721 -0.201 1.00 3.41 C ATOM 30 CG MET A 2 8.864 -9.688 0.305 1.00 55.14 C ATOM 31 SD MET A 2 9.297 -11.156 1.258 1.00 11.11 S ATOM 32 CE MET A 2 8.362 -10.871 2.760 1.00 21.10 C ATOM 0 H MET A 2 6.264 -7.796 0.812 1.00 31.30 H new ATOM 0 HA MET A 2 7.937 -8.047 -1.448 1.00 3.14 H new ATOM 0 HB2 MET A 2 6.755 -9.816 0.650 1.00 3.41 H new ATOM 0 HB3 MET A 2 7.292 -10.608 -0.819 1.00 3.41 H new ATOM 0 HG2 MET A 2 9.543 -9.597 -0.543 1.00 55.14 H new ATOM 0 HG3 MET A 2 9.007 -8.802 0.924 1.00 55.14 H new ATOM 0 HE1 MET A 2 8.698 -11.561 3.534 1.00 21.10 H new ATOM 0 HE2 MET A 2 8.517 -9.846 3.096 1.00 21.10 H new ATOM 0 HE3 MET A 2 7.302 -11.032 2.565 1.00 21.10 H new ATOM 42 N LEU A 3 4.819 -8.538 -1.987 1.00 22.31 N ATOM 43 CA LEU A 3 3.813 -8.858 -2.994 1.00 71.35 C ATOM 44 C LEU A 3 3.478 -7.633 -3.837 1.00 74.20 C ATOM 45 O LEU A 3 2.718 -7.719 -4.804 1.00 2.13 O ATOM 46 CB LEU A 3 2.545 -9.393 -2.325 1.00 44.15 C ATOM 47 CG LEU A 3 2.139 -10.818 -2.701 1.00 5.43 C ATOM 48 CD1 LEU A 3 1.924 -11.659 -1.451 1.00 2.01 C ATOM 49 CD2 LEU A 3 0.884 -10.806 -3.561 1.00 15.10 C ATOM 0 H LEU A 3 4.458 -8.039 -1.174 1.00 22.31 H new ATOM 0 HA LEU A 3 4.223 -9.627 -3.650 1.00 71.35 H new ATOM 0 HB2 LEU A 3 2.682 -9.349 -1.245 1.00 44.15 H new ATOM 0 HB3 LEU A 3 1.719 -8.725 -2.570 1.00 44.15 H new ATOM 0 HG LEU A 3 2.947 -11.265 -3.280 1.00 5.43 H new ATOM 0 HD11 LEU A 3 1.636 -12.670 -1.738 1.00 2.01 H new ATOM 0 HD12 LEU A 3 2.848 -11.695 -0.874 1.00 2.01 H new ATOM 0 HD13 LEU A 3 1.134 -11.215 -0.845 1.00 2.01 H new ATOM 0 HD21 LEU A 3 0.610 -11.829 -3.819 1.00 15.10 H new ATOM 0 HD22 LEU A 3 0.068 -10.340 -3.008 1.00 15.10 H new ATOM 0 HD23 LEU A 3 1.073 -10.240 -4.473 1.00 15.10 H new ATOM 61 N LEU A 4 4.051 -6.492 -3.469 1.00 4.24 N ATOM 62 CA LEU A 4 3.814 -5.248 -4.192 1.00 14.15 C ATOM 63 C LEU A 4 5.050 -4.839 -4.987 1.00 1.42 C ATOM 64 O LEU A 4 4.954 -4.105 -5.973 1.00 3.24 O ATOM 65 CB LEU A 4 3.427 -4.133 -3.218 1.00 30.54 C ATOM 66 CG LEU A 4 1.944 -4.037 -2.863 1.00 62.44 C ATOM 67 CD1 LEU A 4 1.140 -3.542 -4.055 1.00 50.14 C ATOM 68 CD2 LEU A 4 1.420 -5.386 -2.389 1.00 3.25 C ATOM 0 H LEU A 4 4.683 -6.403 -2.674 1.00 4.24 H new ATOM 0 HA LEU A 4 2.993 -5.412 -4.889 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.992 -4.271 -2.296 1.00 30.54 H new ATOM 0 HB3 LEU A 4 3.740 -3.180 -3.645 1.00 30.54 H new ATOM 0 HG LEU A 4 1.831 -3.319 -2.051 1.00 62.44 H new ATOM 0 HD11 LEU A 4 0.086 -3.480 -3.783 1.00 50.14 H new ATOM 0 HD12 LEU A 4 1.497 -2.555 -4.350 1.00 50.14 H new ATOM 0 HD13 LEU A 4 1.260 -4.235 -4.888 1.00 50.14 H new ATOM 0 HD21 LEU A 4 0.362 -5.299 -2.141 1.00 3.25 H new ATOM 0 HD22 LEU A 4 1.547 -6.124 -3.181 1.00 3.25 H new ATOM 0 HD23 LEU A 4 1.975 -5.702 -1.506 1.00 3.25 H new ATOM 80 N THR A 5 6.211 -5.319 -4.556 1.00 72.32 N ATOM 81 CA THR A 5 7.466 -5.004 -5.227 1.00 1.25 C ATOM 82 C THR A 5 7.544 -5.678 -6.592 1.00 31.42 C ATOM 83 O THR A 5 7.701 -5.028 -7.626 1.00 23.20 O ATOM 84 CB THR A 5 8.679 -5.438 -4.383 1.00 75.33 C ATOM 85 OG1 THR A 5 9.067 -4.377 -3.503 1.00 23.11 O ATOM 86 CG2 THR A 5 9.852 -5.817 -5.276 1.00 41.43 C ATOM 0 H THR A 5 6.309 -5.928 -3.744 1.00 72.32 H new ATOM 0 HA THR A 5 7.492 -3.922 -5.357 1.00 1.25 H new ATOM 0 HB THR A 5 8.393 -6.311 -3.796 1.00 75.33 H new ATOM 0 HG1 THR A 5 9.838 -4.661 -2.968 1.00 23.11 H new ATOM 0 HG21 THR A 5 10.697 -6.120 -4.658 1.00 41.43 H new ATOM 0 HG22 THR A 5 9.563 -6.643 -5.925 1.00 41.43 H new ATOM 0 HG23 THR A 5 10.137 -4.959 -5.885 1.00 41.43 H new ATOM 94 N PRO A 6 7.431 -7.015 -6.599 1.00 1.53 N ATOM 95 CA PRO A 6 7.484 -7.807 -7.832 1.00 21.21 C ATOM 96 C PRO A 6 6.254 -7.600 -8.708 1.00 64.41 C ATOM 97 O PRO A 6 6.307 -7.783 -9.925 1.00 40.14 O ATOM 98 CB PRO A 6 7.543 -9.249 -7.325 1.00 35.44 C ATOM 99 CG PRO A 6 6.904 -9.205 -5.980 1.00 64.23 C ATOM 100 CD PRO A 6 7.242 -7.856 -5.406 1.00 52.34 C ATOM 0 HA PRO A 6 8.330 -7.527 -8.460 1.00 21.21 H new ATOM 0 HB2 PRO A 6 7.011 -9.926 -7.994 1.00 35.44 H new ATOM 0 HB3 PRO A 6 8.571 -9.605 -7.263 1.00 35.44 H new ATOM 0 HG2 PRO A 6 5.825 -9.338 -6.056 1.00 64.23 H new ATOM 0 HG3 PRO A 6 7.280 -10.006 -5.343 1.00 64.23 H new ATOM 0 HD2 PRO A 6 6.441 -7.478 -4.771 1.00 52.34 H new ATOM 0 HD3 PRO A 6 8.143 -7.894 -4.794 1.00 52.34 H new ATOM 108 N LEU A 7 5.146 -7.218 -8.082 1.00 21.35 N ATOM 109 CA LEU A 7 3.900 -6.986 -8.805 1.00 72.14 C ATOM 110 C LEU A 7 3.848 -5.564 -9.357 1.00 45.14 C ATOM 111 O LEU A 7 3.112 -5.282 -10.302 1.00 51.41 O ATOM 112 CB LEU A 7 2.701 -7.233 -7.888 1.00 50.45 C ATOM 113 CG LEU A 7 2.272 -8.691 -7.722 1.00 14.24 C ATOM 114 CD1 LEU A 7 1.852 -9.278 -9.061 1.00 34.12 C ATOM 115 CD2 LEU A 7 3.396 -9.511 -7.107 1.00 4.22 C ATOM 0 H LEU A 7 5.085 -7.062 -7.076 1.00 21.35 H new ATOM 0 HA LEU A 7 3.859 -7.683 -9.642 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.933 -6.829 -6.903 1.00 50.45 H new ATOM 0 HB3 LEU A 7 1.852 -6.667 -8.272 1.00 50.45 H new ATOM 0 HG LEU A 7 1.416 -8.724 -7.049 1.00 14.24 H new ATOM 0 HD11 LEU A 7 1.550 -10.316 -8.924 1.00 34.12 H new ATOM 0 HD12 LEU A 7 1.015 -8.706 -9.463 1.00 34.12 H new ATOM 0 HD13 LEU A 7 2.690 -9.233 -9.757 1.00 34.12 H new ATOM 0 HD21 LEU A 7 3.073 -10.546 -6.996 1.00 4.22 H new ATOM 0 HD22 LEU A 7 4.272 -9.472 -7.755 1.00 4.22 H new ATOM 0 HD23 LEU A 7 3.650 -9.104 -6.128 1.00 4.22 H new ATOM 127 N ALA A 8 4.635 -4.675 -8.761 1.00 64.32 N ATOM 128 CA ALA A 8 4.681 -3.283 -9.196 1.00 74.44 C ATOM 129 C ALA A 8 5.175 -3.174 -10.634 1.00 12.33 C ATOM 130 O ALA A 8 4.938 -2.172 -11.309 1.00 64.31 O ATOM 131 CB ALA A 8 5.571 -2.470 -8.267 1.00 52.52 C ATOM 0 H ALA A 8 5.249 -4.893 -7.976 1.00 64.32 H new ATOM 0 HA ALA A 8 3.669 -2.881 -9.156 1.00 74.44 H new ATOM 0 HB1 ALA A 8 5.597 -1.433 -8.603 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.174 -2.513 -7.253 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.581 -2.880 -8.279 1.00 52.52 H new ATOM 137 N LYS A 9 5.864 -4.211 -11.098 1.00 54.43 N ATOM 138 CA LYS A 9 6.392 -4.233 -12.457 1.00 4.02 C ATOM 139 C LYS A 9 5.549 -5.134 -13.354 1.00 20.15 C ATOM 140 O LYS A 9 5.452 -4.908 -14.561 1.00 15.54 O ATOM 141 CB LYS A 9 7.845 -4.714 -12.455 1.00 2.30 C ATOM 142 CG LYS A 9 7.990 -6.207 -12.218 1.00 2.15 C ATOM 143 CD LYS A 9 9.217 -6.521 -11.377 1.00 3.21 C ATOM 144 CE LYS A 9 10.360 -7.045 -12.231 1.00 31.04 C ATOM 145 NZ LYS A 9 11.064 -5.947 -12.949 1.00 51.11 N ATOM 0 H LYS A 9 6.070 -5.048 -10.552 1.00 54.43 H new ATOM 0 HA LYS A 9 6.353 -3.217 -12.851 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.305 -4.460 -13.410 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.396 -4.177 -11.683 1.00 2.30 H new ATOM 0 HG2 LYS A 9 7.098 -6.585 -11.718 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.062 -6.723 -13.175 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.538 -5.622 -10.850 1.00 3.21 H new ATOM 0 HD3 LYS A 9 8.960 -7.260 -10.619 1.00 3.21 H new ATOM 0 HE2 LYS A 9 11.070 -7.580 -11.600 1.00 31.04 H new ATOM 0 HE3 LYS A 9 9.973 -7.763 -12.955 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.837 -6.345 -13.520 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 10.393 -5.453 -13.571 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.455 -5.275 -12.258 1.00 51.11 H new ATOM 159 N ILE A 10 4.940 -6.152 -12.757 1.00 15.11 N ATOM 160 CA ILE A 10 4.102 -7.084 -13.502 1.00 22.21 C ATOM 161 C ILE A 10 3.051 -6.344 -14.322 1.00 11.20 C ATOM 162 O ILE A 10 2.591 -6.838 -15.350 1.00 24.21 O ATOM 163 CB ILE A 10 3.398 -8.082 -12.564 1.00 31.23 C ATOM 164 CG1 ILE A 10 3.326 -9.464 -13.216 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.005 -7.583 -12.210 1.00 53.45 C ATOM 166 CD1 ILE A 10 4.678 -10.117 -13.401 1.00 5.43 C ATOM 0 H ILE A 10 5.011 -6.353 -11.759 1.00 15.11 H new ATOM 0 HA ILE A 10 4.762 -7.634 -14.174 1.00 22.21 H new ATOM 0 HB ILE A 10 3.977 -8.165 -11.644 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.699 -10.113 -12.605 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.839 -9.374 -14.187 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.520 -8.299 -11.547 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.081 -6.618 -11.709 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.415 -7.474 -13.120 1.00 53.45 H new ATOM 0 HD11 ILE A 10 4.550 -11.093 -13.868 1.00 5.43 H new ATOM 0 HD12 ILE A 10 5.301 -9.489 -14.038 1.00 5.43 H new ATOM 0 HD13 ILE A 10 5.159 -10.240 -12.430 1.00 5.43 H new ATOM 178 N ILE A 11 2.676 -5.157 -13.858 1.00 45.23 N ATOM 179 CA ILE A 11 1.680 -4.347 -14.550 1.00 65.15 C ATOM 180 C ILE A 11 2.205 -3.862 -15.897 1.00 2.31 C ATOM 181 O ILE A 11 1.456 -3.765 -16.868 1.00 14.04 O ATOM 182 CB ILE A 11 1.261 -3.129 -13.706 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.478 -2.259 -13.386 1.00 72.33 C ATOM 184 CG2 ILE A 11 0.576 -3.582 -12.426 1.00 10.44 C ATOM 185 CD1 ILE A 11 2.289 -1.378 -12.172 1.00 14.32 C ATOM 0 H ILE A 11 3.046 -4.735 -13.007 1.00 45.23 H new ATOM 0 HA ILE A 11 0.810 -4.984 -14.710 1.00 65.15 H new ATOM 0 HB ILE A 11 0.554 -2.533 -14.282 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.343 -2.903 -13.226 1.00 72.33 H new ATOM 0 HG13 ILE A 11 2.703 -1.632 -14.249 1.00 72.33 H new ATOM 0 HG21 ILE A 11 0.286 -2.710 -11.840 1.00 10.44 H new ATOM 0 HG22 ILE A 11 -0.312 -4.164 -12.675 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.262 -4.198 -11.844 1.00 10.44 H new ATOM 0 HD11 ILE A 11 3.191 -0.790 -12.005 1.00 14.32 H new ATOM 0 HD12 ILE A 11 1.445 -0.709 -12.336 1.00 14.32 H new ATOM 0 HD13 ILE A 11 2.095 -2.000 -11.298 1.00 14.32 H new ATOM 197 N ALA A 12 3.498 -3.561 -15.948 1.00 34.21 N ATOM 198 CA ALA A 12 4.126 -3.090 -17.176 1.00 21.10 C ATOM 199 C ALA A 12 4.404 -4.247 -18.129 1.00 61.51 C ATOM 200 O ALA A 12 4.119 -4.163 -19.325 1.00 63.12 O ATOM 201 CB ALA A 12 5.412 -2.343 -16.860 1.00 72.21 C ATOM 0 H ALA A 12 4.132 -3.635 -15.152 1.00 34.21 H new ATOM 0 HA ALA A 12 3.435 -2.406 -17.668 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.869 -1.998 -17.787 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.188 -1.486 -16.224 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.102 -3.009 -16.342 1.00 72.21 H new ATOM 207 N HIS A 13 4.962 -5.328 -17.594 1.00 31.40 N ATOM 208 CA HIS A 13 5.278 -6.504 -18.397 1.00 35.20 C ATOM 209 C HIS A 13 4.038 -7.016 -19.123 1.00 2.41 C ATOM 210 O HIS A 13 4.098 -7.367 -20.301 1.00 61.44 O ATOM 211 CB HIS A 13 5.860 -7.608 -17.515 1.00 23.13 C ATOM 212 CG HIS A 13 6.890 -8.448 -18.207 1.00 32.54 C ATOM 213 ND1 HIS A 13 7.891 -7.914 -18.993 1.00 0.51 N ATOM 214 CD2 HIS A 13 7.074 -9.788 -18.227 1.00 53.03 C ATOM 215 CE1 HIS A 13 8.643 -8.891 -19.468 1.00 52.41 C ATOM 216 NE2 HIS A 13 8.168 -10.038 -19.018 1.00 31.34 N ATOM 0 H HIS A 13 5.205 -5.414 -16.607 1.00 31.40 H new ATOM 0 HA HIS A 13 6.020 -6.216 -19.142 1.00 35.20 H new ATOM 0 HB2 HIS A 13 6.307 -7.156 -16.629 1.00 23.13 H new ATOM 0 HB3 HIS A 13 5.050 -8.251 -17.171 1.00 23.13 H new ATOM 0 HD2 HIS A 13 6.472 -10.525 -17.716 1.00 53.03 H new ATOM 0 HE1 HIS A 13 9.500 -8.772 -20.114 1.00 52.41 H new ATOM 0 HE2 HIS A 13 8.552 -10.960 -19.225 1.00 31.34 H new ATOM 224 N ILE A 14 2.916 -7.056 -18.412 1.00 61.11 N ATOM 225 CA ILE A 14 1.662 -7.525 -18.989 1.00 73.32 C ATOM 226 C ILE A 14 1.280 -6.702 -20.215 1.00 5.44 C ATOM 227 O ILE A 14 0.587 -7.188 -21.109 1.00 20.14 O ATOM 228 CB ILE A 14 0.513 -7.462 -17.965 1.00 10.22 C ATOM 229 CG1 ILE A 14 -0.379 -8.698 -18.092 1.00 32.20 C ATOM 230 CG2 ILE A 14 -0.301 -6.192 -18.159 1.00 41.14 C ATOM 231 CD1 ILE A 14 0.315 -9.987 -17.711 1.00 54.11 C ATOM 0 H ILE A 14 2.850 -6.769 -17.435 1.00 61.11 H new ATOM 0 HA ILE A 14 1.819 -8.562 -19.284 1.00 73.32 H new ATOM 0 HB ILE A 14 0.940 -7.446 -16.962 1.00 10.22 H new ATOM 0 HG12 ILE A 14 -1.258 -8.568 -17.461 1.00 32.20 H new ATOM 0 HG13 ILE A 14 -0.734 -8.776 -19.120 1.00 32.20 H new ATOM 0 HG21 ILE A 14 -1.109 -6.162 -17.428 1.00 41.14 H new ATOM 0 HG22 ILE A 14 0.343 -5.323 -18.024 1.00 41.14 H new ATOM 0 HG23 ILE A 14 -0.721 -6.179 -19.165 1.00 41.14 H new ATOM 0 HD11 ILE A 14 -0.378 -10.821 -17.825 1.00 54.11 H new ATOM 0 HD12 ILE A 14 1.178 -10.141 -18.359 1.00 54.11 H new ATOM 0 HD13 ILE A 14 0.645 -9.930 -16.674 1.00 54.11 H new ATOM 243 N ARG A 15 1.738 -5.455 -20.251 1.00 64.20 N ATOM 244 CA ARG A 15 1.446 -4.566 -21.369 1.00 31.31 C ATOM 245 C ARG A 15 2.508 -4.692 -22.457 1.00 4.10 C ATOM 246 O ARG A 15 2.348 -4.165 -23.558 1.00 63.10 O ATOM 247 CB ARG A 15 1.364 -3.117 -20.886 1.00 72.34 C ATOM 248 CG ARG A 15 0.417 -2.254 -21.706 1.00 53.11 C ATOM 249 CD ARG A 15 1.039 -0.908 -22.040 1.00 4.22 C ATOM 250 NE ARG A 15 0.039 0.065 -22.472 1.00 14.14 N ATOM 251 CZ ARG A 15 0.296 1.357 -22.642 1.00 33.52 C ATOM 252 NH1 ARG A 15 1.515 1.829 -22.419 1.00 73.40 N ATOM 253 NH2 ARG A 15 -0.667 2.179 -23.037 1.00 51.14 N ATOM 0 H ARG A 15 2.313 -5.038 -19.519 1.00 64.20 H new ATOM 0 HA ARG A 15 0.484 -4.857 -21.791 1.00 31.31 H new ATOM 0 HB2 ARG A 15 1.041 -3.108 -19.845 1.00 72.34 H new ATOM 0 HB3 ARG A 15 2.361 -2.676 -20.915 1.00 72.34 H new ATOM 0 HG2 ARG A 15 0.155 -2.774 -22.628 1.00 53.11 H new ATOM 0 HG3 ARG A 15 -0.509 -2.101 -21.152 1.00 53.11 H new ATOM 0 HD2 ARG A 15 1.564 -0.524 -21.165 1.00 4.22 H new ATOM 0 HD3 ARG A 15 1.782 -1.037 -22.827 1.00 4.22 H new ATOM 0 HE ARG A 15 -0.909 -0.266 -22.653 1.00 14.14 H new ATOM 0 HH11 ARG A 15 2.258 1.199 -22.116 1.00 73.40 H new ATOM 0 HH12 ARG A 15 1.709 2.822 -22.550 1.00 73.40 H new ATOM 0 HH21 ARG A 15 -1.606 1.819 -23.210 1.00 51.14 H new ATOM 0 HH22 ARG A 15 -0.469 3.171 -23.167 1.00 51.14 H new ATOM 267 N GLU A 16 3.592 -5.392 -22.140 1.00 75.33 N ATOM 268 CA GLU A 16 4.682 -5.585 -23.090 1.00 44.22 C ATOM 269 C GLU A 16 4.604 -6.966 -23.733 1.00 55.11 C ATOM 270 O GLU A 16 5.015 -7.153 -24.879 1.00 15.12 O ATOM 271 CB GLU A 16 6.033 -5.409 -22.395 1.00 71.22 C ATOM 272 CG GLU A 16 7.153 -4.998 -23.336 1.00 42.34 C ATOM 273 CD GLU A 16 7.068 -3.539 -23.740 1.00 23.10 C ATOM 274 OE1 GLU A 16 6.958 -2.679 -22.841 1.00 4.33 O ATOM 275 OE2 GLU A 16 7.110 -3.257 -24.956 1.00 54.33 O ATOM 0 H GLU A 16 3.739 -5.835 -21.233 1.00 75.33 H new ATOM 0 HA GLU A 16 4.585 -4.832 -23.872 1.00 44.22 H new ATOM 0 HB2 GLU A 16 5.934 -4.657 -21.612 1.00 71.22 H new ATOM 0 HB3 GLU A 16 6.305 -6.345 -21.906 1.00 71.22 H new ATOM 0 HG2 GLU A 16 8.113 -5.183 -22.855 1.00 42.34 H new ATOM 0 HG3 GLU A 16 7.119 -5.621 -24.230 1.00 42.34 H new ATOM 282 N ILE A 17 4.075 -7.930 -22.988 1.00 22.12 N ATOM 283 CA ILE A 17 3.942 -9.294 -23.485 1.00 61.13 C ATOM 284 C ILE A 17 2.609 -9.492 -24.200 1.00 61.54 C ATOM 285 O ILE A 17 2.510 -10.277 -25.142 1.00 3.41 O ATOM 286 CB ILE A 17 4.058 -10.323 -22.345 1.00 61.44 C ATOM 287 CG1 ILE A 17 2.878 -10.183 -21.381 1.00 74.43 C ATOM 288 CG2 ILE A 17 5.376 -10.148 -21.605 1.00 61.53 C ATOM 289 CD1 ILE A 17 2.927 -11.152 -20.221 1.00 51.33 C ATOM 0 H ILE A 17 3.731 -7.792 -22.038 1.00 22.12 H new ATOM 0 HA ILE A 17 4.757 -9.453 -24.191 1.00 61.13 H new ATOM 0 HB ILE A 17 4.035 -11.324 -22.776 1.00 61.44 H new ATOM 0 HG12 ILE A 17 2.856 -9.165 -20.993 1.00 74.43 H new ATOM 0 HG13 ILE A 17 1.950 -10.335 -21.932 1.00 74.43 H new ATOM 0 HG21 ILE A 17 5.443 -10.882 -20.802 1.00 61.53 H new ATOM 0 HG22 ILE A 17 6.205 -10.292 -22.299 1.00 61.53 H new ATOM 0 HG23 ILE A 17 5.426 -9.144 -21.183 1.00 61.53 H new ATOM 0 HD11 ILE A 17 2.060 -10.996 -19.579 1.00 51.33 H new ATOM 0 HD12 ILE A 17 2.918 -12.174 -20.600 1.00 51.33 H new ATOM 0 HD13 ILE A 17 3.838 -10.986 -19.646 1.00 51.33 H new ATOM 301 N ALA A 18 1.588 -8.774 -23.746 1.00 13.23 N ATOM 302 CA ALA A 18 0.263 -8.867 -24.344 1.00 22.32 C ATOM 303 C ALA A 18 0.065 -7.795 -25.410 1.00 34.24 C ATOM 304 O ALA A 18 -0.785 -7.930 -26.289 1.00 61.34 O ATOM 305 CB ALA A 18 -0.810 -8.753 -23.271 1.00 62.43 C ATOM 0 H ALA A 18 1.653 -8.121 -22.965 1.00 13.23 H new ATOM 0 HA ALA A 18 0.177 -9.841 -24.826 1.00 22.32 H new ATOM 0 HB1 ALA A 18 -1.795 -8.824 -23.732 1.00 62.43 H new ATOM 0 HB2 ALA A 18 -0.689 -9.560 -22.548 1.00 62.43 H new ATOM 0 HB3 ALA A 18 -0.716 -7.793 -22.763 1.00 62.43 H new ATOM 311 N GLY A 19 0.853 -6.728 -25.322 1.00 53.23 N ATOM 312 CA GLY A 19 0.747 -5.647 -26.285 1.00 24.31 C ATOM 313 C GLY A 19 -0.111 -4.504 -25.781 1.00 54.33 C ATOM 314 O GLY A 19 -1.339 -4.597 -25.774 1.00 34.04 O ATOM 0 H GLY A 19 1.562 -6.593 -24.602 1.00 53.23 H new ATOM 0 HA2 GLY A 19 1.744 -5.273 -26.518 1.00 24.31 H new ATOM 0 HA3 GLY A 19 0.325 -6.032 -27.214 1.00 24.31 H new TER 318 GLY A 19