USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 hydrogens (2 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 ILE N :NH3+ 135:sc= 0.142 (180deg=-0.0797) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0137) USER MOD Single : A 9 THR OG1 : rot 24:sc= 2.09 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.830 -5.571 2.357 1.00 75.21 N1+ ATOM 2 CA ILE A 1 2.665 -6.146 1.290 1.00 40.12 C ATOM 3 C ILE A 1 2.941 -5.023 0.287 1.00 23.21 C ATOM 4 O ILE A 1 2.110 -4.122 0.196 1.00 52.45 O ATOM 5 CB ILE A 1 1.962 -7.372 0.641 1.00 2.21 C ATOM 6 CG1 ILE A 1 0.536 -7.073 0.101 1.00 72.34 C ATOM 7 CG2 ILE A 1 1.950 -8.571 1.612 1.00 73.13 C ATOM 8 CD1 ILE A 1 -0.057 -8.200 -0.757 1.00 21.24 C ATOM 0 H1 ILE A 1 1.051 -6.224 2.578 1.00 75.21 H new ATOM 0 H2 ILE A 1 2.409 -5.421 3.208 1.00 75.21 H new ATOM 0 H3 ILE A 1 1.439 -4.661 2.040 1.00 75.21 H new ATOM 0 HA ILE A 1 3.609 -6.524 1.681 1.00 40.12 H new ATOM 0 HB ILE A 1 2.556 -7.628 -0.236 1.00 2.21 H new ATOM 0 HG12 ILE A 1 -0.128 -6.885 0.944 1.00 72.34 H new ATOM 0 HG13 ILE A 1 0.567 -6.158 -0.491 1.00 72.34 H new ATOM 0 HG21 ILE A 1 1.454 -9.418 1.138 1.00 73.13 H new ATOM 0 HG22 ILE A 1 2.974 -8.845 1.864 1.00 73.13 H new ATOM 0 HG23 ILE A 1 1.413 -8.298 2.521 1.00 73.13 H new ATOM 0 HD11 ILE A 1 -1.053 -7.914 -1.095 1.00 21.24 H new ATOM 0 HD12 ILE A 1 0.584 -8.375 -1.621 1.00 21.24 H new ATOM 0 HD13 ILE A 1 -0.123 -9.112 -0.164 1.00 21.24 H new ATOM 20 N LEU A 2 4.069 -5.052 -0.428 1.00 31.14 N ATOM 21 CA LEU A 2 4.427 -4.073 -1.455 1.00 41.45 C ATOM 22 C LEU A 2 5.456 -4.704 -2.412 1.00 35.34 C ATOM 23 O LEU A 2 6.539 -5.046 -1.939 1.00 20.13 O ATOM 24 CB LEU A 2 4.904 -2.739 -0.820 1.00 4.52 C ATOM 25 CG LEU A 2 6.008 -2.846 0.269 1.00 13.51 C ATOM 26 CD1 LEU A 2 7.263 -2.047 -0.114 1.00 25.24 C ATOM 27 CD2 LEU A 2 5.490 -2.409 1.649 1.00 61.41 C ATOM 0 H LEU A 2 4.776 -5.777 -0.304 1.00 31.14 H new ATOM 0 HA LEU A 2 3.548 -3.809 -2.044 1.00 41.45 H new ATOM 0 HB2 LEU A 2 5.273 -2.094 -1.618 1.00 4.52 H new ATOM 0 HB3 LEU A 2 4.039 -2.241 -0.382 1.00 4.52 H new ATOM 0 HG LEU A 2 6.285 -3.898 0.332 1.00 13.51 H new ATOM 0 HD11 LEU A 2 8.012 -2.147 0.672 1.00 25.24 H new ATOM 0 HD12 LEU A 2 7.667 -2.431 -1.051 1.00 25.24 H new ATOM 0 HD13 LEU A 2 7.002 -0.996 -0.235 1.00 25.24 H new ATOM 0 HD21 LEU A 2 6.291 -2.498 2.383 1.00 61.41 H new ATOM 0 HD22 LEU A 2 5.156 -1.373 1.601 1.00 61.41 H new ATOM 0 HD23 LEU A 2 4.656 -3.046 1.943 1.00 61.41 H new ATOM 39 N PRO A 3 5.157 -4.907 -3.713 1.00 33.21 N ATOM 40 CA PRO A 3 6.165 -5.324 -4.693 1.00 12.12 C ATOM 41 C PRO A 3 6.941 -4.090 -5.197 1.00 43.21 C ATOM 42 O PRO A 3 6.350 -3.034 -5.445 1.00 43.23 O ATOM 43 CB PRO A 3 5.341 -5.954 -5.826 1.00 50.33 C ATOM 44 CG PRO A 3 4.013 -5.208 -5.798 1.00 51.12 C ATOM 45 CD PRO A 3 3.823 -4.842 -4.323 1.00 0.40 C ATOM 0 HA PRO A 3 6.904 -6.015 -4.287 1.00 12.12 H new ATOM 0 HB2 PRO A 3 5.839 -5.840 -6.789 1.00 50.33 H new ATOM 0 HB3 PRO A 3 5.199 -7.023 -5.665 1.00 50.33 H new ATOM 0 HG2 PRO A 3 4.041 -4.320 -6.429 1.00 51.12 H new ATOM 0 HG3 PRO A 3 3.197 -5.832 -6.162 1.00 51.12 H new ATOM 0 HD2 PRO A 3 3.396 -3.844 -4.221 1.00 0.40 H new ATOM 0 HD3 PRO A 3 3.137 -5.534 -3.835 1.00 0.40 H new ATOM 53 N TRP A 4 8.257 -4.219 -5.401 1.00 74.21 N ATOM 54 CA TRP A 4 9.144 -3.171 -5.923 1.00 1.14 C ATOM 55 C TRP A 4 9.006 -3.038 -7.456 1.00 41.14 C ATOM 56 O TRP A 4 9.976 -3.151 -8.202 1.00 3.45 O ATOM 57 CB TRP A 4 10.601 -3.506 -5.535 1.00 75.34 C ATOM 58 CG TRP A 4 10.867 -3.607 -4.063 1.00 54.32 C ATOM 59 CD1 TRP A 4 11.308 -4.711 -3.420 1.00 60.11 C ATOM 60 CD2 TRP A 4 10.716 -2.578 -3.036 1.00 43.35 C ATOM 61 NE1 TRP A 4 11.437 -4.439 -2.074 1.00 53.10 N ATOM 62 CE2 TRP A 4 11.089 -3.139 -1.777 1.00 2.23 C ATOM 63 CE3 TRP A 4 10.310 -1.221 -3.037 1.00 42.25 C ATOM 64 CZ2 TRP A 4 11.062 -2.395 -0.584 1.00 4.14 C ATOM 65 CZ3 TRP A 4 10.278 -0.465 -1.847 1.00 33.20 C ATOM 66 CH2 TRP A 4 10.654 -1.050 -0.622 1.00 10.24 C ATOM 0 H TRP A 4 8.752 -5.088 -5.200 1.00 74.21 H new ATOM 0 HA TRP A 4 8.860 -2.214 -5.486 1.00 1.14 H new ATOM 0 HB2 TRP A 4 10.875 -4.452 -6.002 1.00 75.34 H new ATOM 0 HB3 TRP A 4 11.256 -2.742 -5.954 1.00 75.34 H new ATOM 0 HD1 TRP A 4 11.526 -5.660 -3.888 1.00 60.11 H new ATOM 0 HE1 TRP A 4 11.752 -5.118 -1.382 1.00 53.10 H new ATOM 0 HE3 TRP A 4 10.019 -0.756 -3.967 1.00 42.25 H new ATOM 0 HZ2 TRP A 4 11.351 -2.852 0.351 1.00 4.14 H new ATOM 0 HZ3 TRP A 4 9.964 0.568 -1.875 1.00 33.20 H new ATOM 0 HH2 TRP A 4 10.629 -0.466 0.286 1.00 10.24 H new ATOM 77 N LYS A 5 7.768 -2.818 -7.918 1.00 12.05 N ATOM 78 CA LYS A 5 7.304 -2.828 -9.307 1.00 25.21 C ATOM 79 C LYS A 5 7.177 -4.286 -9.792 1.00 32.33 C ATOM 80 O LYS A 5 6.956 -5.183 -8.981 1.00 52.15 O ATOM 81 CB LYS A 5 8.109 -1.881 -10.244 1.00 21.33 C ATOM 82 CG LYS A 5 8.384 -0.461 -9.701 1.00 34.32 C ATOM 83 CD LYS A 5 7.126 0.348 -9.343 1.00 24.30 C ATOM 84 CE LYS A 5 7.476 1.767 -8.865 1.00 22.41 C ATOM 85 NZ LYS A 5 6.274 2.528 -8.476 1.00 54.43 N1+ ATOM 0 H LYS A 5 7.004 -2.612 -7.275 1.00 12.05 H new ATOM 0 HA LYS A 5 6.307 -2.390 -9.349 1.00 25.21 H new ATOM 0 HB2 LYS A 5 9.065 -2.353 -10.470 1.00 21.33 H new ATOM 0 HB3 LYS A 5 7.568 -1.789 -11.186 1.00 21.33 H new ATOM 0 HG2 LYS A 5 9.011 -0.542 -8.813 1.00 34.32 H new ATOM 0 HG3 LYS A 5 8.955 0.093 -10.446 1.00 34.32 H new ATOM 0 HD2 LYS A 5 6.473 0.409 -10.214 1.00 24.30 H new ATOM 0 HD3 LYS A 5 6.570 -0.171 -8.563 1.00 24.30 H new ATOM 0 HE2 LYS A 5 8.158 1.707 -8.017 1.00 22.41 H new ATOM 0 HE3 LYS A 5 8.001 2.298 -9.659 1.00 22.41 H new ATOM 0 HZ1 LYS A 5 6.552 3.479 -8.160 1.00 54.43 H new ATOM 0 HZ2 LYS A 5 5.634 2.608 -9.292 1.00 54.43 H new ATOM 0 HZ3 LYS A 5 5.786 2.035 -7.701 1.00 54.43 H new ATOM 99 N TRP A 6 7.296 -4.530 -11.101 1.00 14.44 N ATOM 100 CA TRP A 6 7.287 -5.856 -11.706 1.00 3.13 C ATOM 101 C TRP A 6 8.289 -5.880 -12.858 1.00 52.23 C ATOM 102 O TRP A 6 8.229 -5.027 -13.745 1.00 64.21 O ATOM 103 CB TRP A 6 5.864 -6.283 -12.121 1.00 22.33 C ATOM 104 CG TRP A 6 5.047 -6.934 -11.045 1.00 61.12 C ATOM 105 CD1 TRP A 6 3.990 -6.380 -10.408 1.00 72.25 C ATOM 106 CD2 TRP A 6 5.207 -8.268 -10.472 1.00 53.43 C ATOM 107 NE1 TRP A 6 3.491 -7.273 -9.480 1.00 62.50 N ATOM 108 CE2 TRP A 6 4.204 -8.454 -9.473 1.00 22.23 C ATOM 109 CE3 TRP A 6 6.101 -9.343 -10.691 1.00 43.13 C ATOM 110 CZ2 TRP A 6 4.094 -9.642 -8.730 1.00 14.32 C ATOM 111 CZ3 TRP A 6 6.002 -10.539 -9.950 1.00 41.50 C ATOM 112 CH2 TRP A 6 5.001 -10.689 -8.971 1.00 35.44 C ATOM 0 H TRP A 6 7.404 -3.783 -11.787 1.00 14.44 H new ATOM 0 HA TRP A 6 7.600 -6.600 -10.973 1.00 3.13 H new ATOM 0 HB2 TRP A 6 5.329 -5.403 -12.478 1.00 22.33 H new ATOM 0 HB3 TRP A 6 5.941 -6.972 -12.962 1.00 22.33 H new ATOM 0 HD1 TRP A 6 3.597 -5.392 -10.596 1.00 72.25 H new ATOM 0 HE1 TRP A 6 2.693 -7.083 -8.874 1.00 62.50 H new ATOM 0 HE3 TRP A 6 6.873 -9.246 -11.439 1.00 43.13 H new ATOM 0 HZ2 TRP A 6 3.322 -9.749 -7.983 1.00 14.32 H new ATOM 0 HZ3 TRP A 6 6.698 -11.344 -10.134 1.00 41.50 H new ATOM 0 HH2 TRP A 6 4.930 -11.607 -8.406 1.00 35.44 H new ATOM 123 N LYS A 7 9.197 -6.866 -12.858 1.00 11.40 N ATOM 124 CA LYS A 7 10.154 -7.115 -13.934 1.00 70.32 C ATOM 125 C LYS A 7 9.401 -7.467 -15.231 1.00 33.25 C ATOM 126 O LYS A 7 8.516 -8.323 -15.208 1.00 52.04 O ATOM 127 CB LYS A 7 11.147 -8.230 -13.514 1.00 24.24 C ATOM 128 CG LYS A 7 10.548 -9.631 -13.246 1.00 0.31 C ATOM 129 CD LYS A 7 11.613 -10.668 -12.847 1.00 15.43 C ATOM 130 CE LYS A 7 11.055 -12.094 -12.680 1.00 5.31 C ATOM 131 NZ LYS A 7 10.621 -12.676 -13.968 1.00 42.02 N1+ ATOM 0 H LYS A 7 9.285 -7.528 -12.087 1.00 11.40 H new ATOM 0 HA LYS A 7 10.738 -6.214 -14.125 1.00 70.32 H new ATOM 0 HB2 LYS A 7 11.901 -8.326 -14.296 1.00 24.24 H new ATOM 0 HB3 LYS A 7 11.664 -7.903 -12.612 1.00 24.24 H new ATOM 0 HG2 LYS A 7 9.804 -9.557 -12.453 1.00 0.31 H new ATOM 0 HG3 LYS A 7 10.028 -9.976 -14.140 1.00 0.31 H new ATOM 0 HD2 LYS A 7 12.397 -10.680 -13.604 1.00 15.43 H new ATOM 0 HD3 LYS A 7 12.078 -10.357 -11.911 1.00 15.43 H new ATOM 0 HE2 LYS A 7 11.818 -12.731 -12.234 1.00 5.31 H new ATOM 0 HE3 LYS A 7 10.212 -12.074 -11.989 1.00 5.31 H new ATOM 0 HZ1 LYS A 7 10.332 -13.664 -13.823 1.00 42.02 H new ATOM 0 HZ2 LYS A 7 9.817 -12.132 -14.342 1.00 42.02 H new ATOM 0 HZ3 LYS A 7 11.408 -12.642 -14.647 1.00 42.02 H new ATOM 145 N TRP A 8 9.730 -6.784 -16.335 1.00 22.24 N ATOM 146 CA TRP A 8 9.104 -6.922 -17.656 1.00 51.33 C ATOM 147 C TRP A 8 7.753 -6.178 -17.722 1.00 50.41 C ATOM 148 O TRP A 8 6.822 -6.594 -18.407 1.00 64.33 O ATOM 149 CB TRP A 8 9.090 -8.386 -18.160 1.00 13.21 C ATOM 150 CG TRP A 8 9.043 -8.586 -19.646 1.00 63.01 C ATOM 151 CD1 TRP A 8 10.080 -8.391 -20.493 1.00 73.12 C ATOM 152 CD2 TRP A 8 7.936 -9.064 -20.472 1.00 52.01 C ATOM 153 NE1 TRP A 8 9.693 -8.710 -21.779 1.00 23.42 N ATOM 154 CE2 TRP A 8 8.385 -9.143 -21.826 1.00 63.52 C ATOM 155 CE3 TRP A 8 6.598 -9.448 -20.218 1.00 20.42 C ATOM 156 CZ2 TRP A 8 7.556 -9.592 -22.869 1.00 22.41 C ATOM 157 CZ3 TRP A 8 5.756 -9.902 -21.255 1.00 54.13 C ATOM 158 CH2 TRP A 8 6.234 -9.977 -22.578 1.00 13.42 C ATOM 0 H TRP A 8 10.475 -6.087 -16.331 1.00 22.24 H new ATOM 0 HA TRP A 8 9.733 -6.414 -18.387 1.00 51.33 H new ATOM 0 HB2 TRP A 8 9.980 -8.886 -17.777 1.00 13.21 H new ATOM 0 HB3 TRP A 8 8.228 -8.889 -17.721 1.00 13.21 H new ATOM 0 HD1 TRP A 8 11.060 -8.040 -20.207 1.00 73.12 H new ATOM 0 HE1 TRP A 8 10.301 -8.635 -22.595 1.00 23.42 H new ATOM 0 HE3 TRP A 8 6.214 -9.392 -19.210 1.00 20.42 H new ATOM 0 HZ2 TRP A 8 7.929 -9.641 -23.881 1.00 22.41 H new ATOM 0 HZ3 TRP A 8 4.740 -10.193 -21.033 1.00 54.13 H new ATOM 0 HH2 TRP A 8 5.587 -10.329 -23.368 1.00 13.42 H new ATOM 169 N THR A 9 7.609 -5.086 -16.965 1.00 22.10 N ATOM 170 CA THR A 9 6.466 -4.180 -16.987 1.00 3.44 C ATOM 171 C THR A 9 6.951 -2.750 -16.674 1.00 62.42 C ATOM 172 O THR A 9 6.891 -2.343 -15.515 1.00 63.22 O ATOM 173 CB THR A 9 5.325 -4.760 -16.100 1.00 31.14 C ATOM 174 OG1 THR A 9 4.682 -5.799 -16.833 1.00 2.22 O ATOM 175 CG2 THR A 9 4.205 -3.776 -15.721 1.00 1.24 C ATOM 0 H THR A 9 8.320 -4.800 -16.292 1.00 22.10 H new ATOM 0 HA THR A 9 6.009 -4.097 -17.973 1.00 3.44 H new ATOM 0 HB THR A 9 5.816 -5.071 -15.178 1.00 31.14 H new ATOM 0 HG1 THR A 9 5.300 -6.157 -17.504 1.00 2.22 H new ATOM 0 HG21 THR A 9 3.466 -4.286 -15.104 1.00 1.24 H new ATOM 0 HG22 THR A 9 4.628 -2.940 -15.164 1.00 1.24 H new ATOM 0 HG23 THR A 9 3.726 -3.403 -16.627 1.00 1.24 H new ATOM 183 N PRO A 10 7.444 -1.982 -17.674 1.00 72.12 N ATOM 184 CA PRO A 10 7.715 -0.548 -17.500 1.00 25.22 C ATOM 185 C PRO A 10 6.408 0.266 -17.552 1.00 50.55 C ATOM 186 O PRO A 10 6.218 1.193 -16.769 1.00 51.34 O ATOM 187 CB PRO A 10 8.637 -0.187 -18.676 1.00 20.52 C ATOM 188 CG PRO A 10 8.293 -1.189 -19.773 1.00 73.32 C ATOM 189 CD PRO A 10 7.816 -2.436 -19.022 1.00 53.24 C ATOM 0 HA PRO A 10 8.170 -0.324 -16.535 1.00 25.22 H new ATOM 0 HB2 PRO A 10 8.468 0.837 -19.010 1.00 20.52 H new ATOM 0 HB3 PRO A 10 9.687 -0.260 -18.391 1.00 20.52 H new ATOM 0 HG2 PRO A 10 7.517 -0.803 -20.433 1.00 73.32 H new ATOM 0 HG3 PRO A 10 9.160 -1.409 -20.395 1.00 73.32 H new ATOM 0 HD2 PRO A 10 6.966 -2.894 -19.527 1.00 53.24 H new ATOM 0 HD3 PRO A 10 8.603 -3.189 -18.976 1.00 53.24 H new ATOM 197 N TRP A 11 5.499 -0.112 -18.462 1.00 71.31 N ATOM 198 CA TRP A 11 4.220 0.526 -18.746 1.00 14.45 C ATOM 199 C TRP A 11 3.133 -0.551 -18.880 1.00 31.20 C ATOM 200 O TRP A 11 3.424 -1.743 -19.015 1.00 65.22 O ATOM 201 CB TRP A 11 4.318 1.399 -20.020 1.00 2.24 C ATOM 202 CG TRP A 11 5.487 2.334 -20.127 1.00 14.42 C ATOM 203 CD1 TRP A 11 5.709 3.402 -19.329 1.00 40.53 C ATOM 204 CD2 TRP A 11 6.603 2.302 -21.071 1.00 62.31 C ATOM 205 NE1 TRP A 11 6.880 4.026 -19.707 1.00 40.21 N ATOM 206 CE2 TRP A 11 7.475 3.394 -20.778 1.00 23.22 C ATOM 207 CE3 TRP A 11 6.971 1.463 -22.151 1.00 43.32 C ATOM 208 CZ2 TRP A 11 8.648 3.641 -21.513 1.00 41.51 C ATOM 209 CZ3 TRP A 11 8.146 1.698 -22.894 1.00 24.40 C ATOM 210 CH2 TRP A 11 8.984 2.785 -22.577 1.00 62.51 C ATOM 0 H TRP A 11 5.655 -0.927 -19.055 1.00 71.31 H new ATOM 0 HA TRP A 11 3.951 1.188 -17.922 1.00 14.45 H new ATOM 0 HB2 TRP A 11 4.338 0.734 -20.883 1.00 2.24 H new ATOM 0 HB3 TRP A 11 3.405 1.990 -20.094 1.00 2.24 H new ATOM 0 HD1 TRP A 11 5.068 3.718 -18.519 1.00 40.53 H new ATOM 0 HE1 TRP A 11 7.260 4.855 -19.249 1.00 40.21 H new ATOM 0 HE3 TRP A 11 6.339 0.627 -22.411 1.00 43.32 H new ATOM 0 HZ2 TRP A 11 9.283 4.478 -21.263 1.00 41.51 H new ATOM 0 HZ3 TRP A 11 8.405 1.041 -23.711 1.00 24.40 H new ATOM 0 HH2 TRP A 11 9.883 2.961 -23.150 1.00 62.51 H new ATOM 221 N ARG A 12 1.869 -0.120 -18.884 1.00 11.13 N ATOM 222 CA ARG A 12 0.676 -0.880 -19.239 1.00 31.21 C ATOM 223 C ARG A 12 -0.255 0.065 -20.017 1.00 31.44 C ATOM 224 O ARG A 12 -0.077 1.279 -19.966 1.00 5.43 O ATOM 225 CB ARG A 12 0.005 -1.522 -17.998 1.00 4.31 C ATOM 226 CG ARG A 12 0.804 -2.641 -17.295 1.00 15.44 C ATOM 227 CD ARG A 12 0.938 -3.932 -18.126 1.00 44.31 C ATOM 228 NE ARG A 12 1.741 -4.952 -17.432 1.00 24.43 N ATOM 229 CZ ARG A 12 1.329 -6.005 -16.714 1.00 15.32 C ATOM 230 NH1 ARG A 12 0.033 -6.243 -16.502 1.00 60.12 N ATOM 231 NH2 ARG A 12 2.250 -6.813 -16.197 1.00 33.20 N1+ ATOM 0 H ARG A 12 1.640 0.838 -18.620 1.00 11.13 H new ATOM 0 HA ARG A 12 0.935 -1.729 -19.872 1.00 31.21 H new ATOM 0 HB2 ARG A 12 -0.195 -0.735 -17.271 1.00 4.31 H new ATOM 0 HB3 ARG A 12 -0.960 -1.928 -18.302 1.00 4.31 H new ATOM 0 HG2 ARG A 12 1.801 -2.268 -17.059 1.00 15.44 H new ATOM 0 HG3 ARG A 12 0.320 -2.879 -16.348 1.00 15.44 H new ATOM 0 HD2 ARG A 12 -0.054 -4.332 -18.337 1.00 44.31 H new ATOM 0 HD3 ARG A 12 1.398 -3.699 -19.086 1.00 44.31 H new ATOM 0 HE ARG A 12 2.752 -4.842 -17.509 1.00 24.43 H new ATOM 0 HH11 ARG A 12 -0.671 -5.616 -16.891 1.00 60.12 H new ATOM 0 HH12 ARG A 12 -0.253 -7.052 -15.951 1.00 60.12 H new ATOM 0 HH21 ARG A 12 3.240 -6.623 -16.352 1.00 33.20 H new ATOM 0 HH22 ARG A 12 1.966 -7.623 -15.646 1.00 33.20 H new ATOM 245 N ARG A 13 -1.249 -0.486 -20.722 1.00 12.24 N ATOM 246 CA ARG A 13 -2.201 0.242 -21.559 1.00 53.40 C ATOM 247 C ARG A 13 -3.607 -0.326 -21.326 1.00 15.42 C ATOM 248 O ARG A 13 -4.259 -0.830 -22.238 1.00 62.05 O ATOM 249 CB ARG A 13 -1.723 0.314 -23.031 1.00 33.05 C ATOM 250 CG ARG A 13 -1.461 -1.041 -23.733 1.00 22.00 C ATOM 251 CD ARG A 13 -2.235 -1.211 -25.053 1.00 24.22 C ATOM 252 NE ARG A 13 -3.668 -1.402 -24.783 1.00 51.33 N ATOM 253 CZ ARG A 13 -4.635 -1.772 -25.629 1.00 34.31 C ATOM 254 NH1 ARG A 13 -4.370 -2.033 -26.912 1.00 63.11 N ATOM 255 NH2 ARG A 13 -5.879 -1.879 -25.161 1.00 22.52 N1+ ATOM 0 H ARG A 13 -1.417 -1.492 -20.723 1.00 12.24 H new ATOM 0 HA ARG A 13 -2.256 1.292 -21.271 1.00 53.40 H new ATOM 0 HB2 ARG A 13 -2.470 0.859 -23.607 1.00 33.05 H new ATOM 0 HB3 ARG A 13 -0.805 0.900 -23.064 1.00 33.05 H new ATOM 0 HG2 ARG A 13 -0.394 -1.137 -23.932 1.00 22.00 H new ATOM 0 HG3 ARG A 13 -1.733 -1.850 -23.055 1.00 22.00 H new ATOM 0 HD2 ARG A 13 -2.090 -0.333 -25.683 1.00 24.22 H new ATOM 0 HD3 ARG A 13 -1.845 -2.067 -25.604 1.00 24.22 H new ATOM 0 HE ARG A 13 -3.964 -1.229 -23.822 1.00 51.33 H new ATOM 0 HH11 ARG A 13 -3.416 -1.951 -27.262 1.00 63.11 H new ATOM 0 HH12 ARG A 13 -5.122 -2.314 -27.541 1.00 63.11 H new ATOM 0 HH21 ARG A 13 -6.074 -1.680 -24.180 1.00 22.52 H new ATOM 0 HH22 ARG A 13 -6.636 -2.159 -25.784 1.00 22.52 H new HETATM 269 N NH2 A 14 -4.057 -0.319 -20.079 1.00 0.00 N TER 272 NH2 A 14