USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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+ -110:sc= 0.166 (180deg=-0.127) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 85:sc= 0.674 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 14.613 -0.363 -1.403 1.00 15.33 N1+ ATOM 2 CA ILE A 1 13.532 -1.068 -0.692 1.00 53.43 C ATOM 3 C ILE A 1 13.218 -2.338 -1.486 1.00 2.33 C ATOM 4 O ILE A 1 13.528 -2.361 -2.675 1.00 30.50 O ATOM 5 CB ILE A 1 12.289 -0.148 -0.525 1.00 74.34 C ATOM 6 CG1 ILE A 1 11.703 0.378 -1.864 1.00 21.31 C ATOM 7 CG2 ILE A 1 12.591 1.011 0.448 1.00 3.41 C ATOM 8 CD1 ILE A 1 10.327 1.043 -1.721 1.00 42.54 C ATOM 0 H1 ILE A 1 15.489 -0.418 -0.845 1.00 15.33 H new ATOM 0 H2 ILE A 1 14.765 -0.807 -2.331 1.00 15.33 H new ATOM 0 H3 ILE A 1 14.349 0.634 -1.535 1.00 15.33 H new ATOM 0 HA ILE A 1 13.838 -1.339 0.318 1.00 53.43 H new ATOM 0 HB ILE A 1 11.509 -0.777 -0.097 1.00 74.34 H new ATOM 0 HG12 ILE A 1 12.400 1.096 -2.297 1.00 21.31 H new ATOM 0 HG13 ILE A 1 11.623 -0.452 -2.566 1.00 21.31 H new ATOM 0 HG21 ILE A 1 11.707 1.641 0.549 1.00 3.41 H new ATOM 0 HG22 ILE A 1 12.861 0.606 1.423 1.00 3.41 H new ATOM 0 HG23 ILE A 1 13.418 1.606 0.060 1.00 3.41 H new ATOM 0 HD11 ILE A 1 9.984 1.384 -2.698 1.00 42.54 H new ATOM 0 HD12 ILE A 1 9.615 0.323 -1.318 1.00 42.54 H new ATOM 0 HD13 ILE A 1 10.403 1.895 -1.045 1.00 42.54 H new ATOM 20 N LEU A 2 12.625 -3.358 -0.861 1.00 24.34 N ATOM 21 CA LEU A 2 12.103 -4.544 -1.539 1.00 23.34 C ATOM 22 C LEU A 2 10.569 -4.382 -1.537 1.00 21.14 C ATOM 23 O LEU A 2 9.979 -4.482 -0.461 1.00 24.42 O ATOM 24 CB LEU A 2 12.472 -5.810 -0.720 1.00 1.33 C ATOM 25 CG LEU A 2 13.934 -6.311 -0.820 1.00 43.13 C ATOM 26 CD1 LEU A 2 14.346 -6.677 -2.255 1.00 22.45 C ATOM 27 CD2 LEU A 2 14.965 -5.385 -0.155 1.00 23.03 C ATOM 0 H LEU A 2 12.492 -3.382 0.150 1.00 24.34 H new ATOM 0 HA LEU A 2 12.509 -4.646 -2.546 1.00 23.34 H new ATOM 0 HB2 LEU A 2 12.253 -5.610 0.329 1.00 1.33 H new ATOM 0 HB3 LEU A 2 11.814 -6.620 -1.034 1.00 1.33 H new ATOM 0 HG LEU A 2 13.941 -7.231 -0.236 1.00 43.13 H new ATOM 0 HD11 LEU A 2 15.380 -7.021 -2.260 1.00 22.45 H new ATOM 0 HD12 LEU A 2 13.698 -7.470 -2.629 1.00 22.45 H new ATOM 0 HD13 LEU A 2 14.252 -5.800 -2.895 1.00 22.45 H new ATOM 0 HD21 LEU A 2 15.963 -5.809 -0.270 1.00 23.03 H new ATOM 0 HD22 LEU A 2 14.931 -4.403 -0.628 1.00 23.03 H new ATOM 0 HD23 LEU A 2 14.734 -5.285 0.905 1.00 23.03 H new ATOM 39 N PRO A 3 9.915 -4.070 -2.677 1.00 23.00 N ATOM 40 CA PRO A 3 8.452 -3.970 -2.743 1.00 4.13 C ATOM 41 C PRO A 3 7.818 -5.364 -2.918 1.00 60.30 C ATOM 42 O PRO A 3 8.448 -6.288 -3.438 1.00 1.30 O ATOM 43 CB PRO A 3 8.202 -3.099 -3.980 1.00 25.42 C ATOM 44 CG PRO A 3 9.360 -3.428 -4.914 1.00 21.05 C ATOM 45 CD PRO A 3 10.526 -3.713 -3.963 1.00 11.11 C ATOM 0 HA PRO A 3 8.015 -3.551 -1.837 1.00 4.13 H new ATOM 0 HB2 PRO A 3 7.242 -3.330 -4.441 1.00 25.42 H new ATOM 0 HB3 PRO A 3 8.187 -2.040 -3.724 1.00 25.42 H new ATOM 0 HG2 PRO A 3 9.135 -4.291 -5.541 1.00 21.05 H new ATOM 0 HG3 PRO A 3 9.583 -2.597 -5.583 1.00 21.05 H new ATOM 0 HD2 PRO A 3 11.148 -4.525 -4.339 1.00 11.11 H new ATOM 0 HD3 PRO A 3 11.170 -2.839 -3.861 1.00 11.11 H new ATOM 53 N TRP A 4 6.548 -5.515 -2.527 1.00 40.32 N ATOM 54 CA TRP A 4 5.800 -6.768 -2.611 1.00 4.15 C ATOM 55 C TRP A 4 5.391 -7.084 -4.062 1.00 13.20 C ATOM 56 O TRP A 4 4.254 -6.856 -4.466 1.00 51.35 O ATOM 57 CB TRP A 4 4.547 -6.689 -1.711 1.00 63.42 C ATOM 58 CG TRP A 4 4.798 -6.769 -0.235 1.00 53.42 C ATOM 59 CD1 TRP A 4 4.474 -5.817 0.669 1.00 12.30 C ATOM 60 CD2 TRP A 4 5.395 -7.863 0.530 1.00 41.03 C ATOM 61 NE1 TRP A 4 4.825 -6.245 1.933 1.00 51.40 N ATOM 62 CE2 TRP A 4 5.394 -7.501 1.912 1.00 32.33 C ATOM 63 CE3 TRP A 4 5.936 -9.130 0.202 1.00 25.41 C ATOM 64 CZ2 TRP A 4 5.896 -8.351 2.913 1.00 72.15 C ATOM 65 CZ3 TRP A 4 6.449 -9.989 1.196 1.00 43.55 C ATOM 66 CH2 TRP A 4 6.427 -9.602 2.550 1.00 73.25 C ATOM 0 H TRP A 4 6.001 -4.749 -2.134 1.00 40.32 H new ATOM 0 HA TRP A 4 6.447 -7.574 -2.265 1.00 4.15 H new ATOM 0 HB2 TRP A 4 4.029 -5.753 -1.922 1.00 63.42 H new ATOM 0 HB3 TRP A 4 3.871 -7.497 -1.990 1.00 63.42 H new ATOM 0 HD1 TRP A 4 4.012 -4.869 0.438 1.00 12.30 H new ATOM 0 HE1 TRP A 4 4.681 -5.698 2.782 1.00 51.40 H new ATOM 0 HE3 TRP A 4 5.956 -9.445 -0.831 1.00 25.41 H new ATOM 0 HZ2 TRP A 4 5.874 -8.047 3.949 1.00 72.15 H new ATOM 0 HZ3 TRP A 4 6.861 -10.948 0.918 1.00 43.55 H new ATOM 0 HH2 TRP A 4 6.817 -10.265 3.308 1.00 73.25 H new ATOM 77 N LYS A 5 6.330 -7.632 -4.844 1.00 32.12 N ATOM 78 CA LYS A 5 6.143 -8.250 -6.167 1.00 42.32 C ATOM 79 C LYS A 5 6.033 -7.231 -7.320 1.00 64.43 C ATOM 80 O LYS A 5 5.764 -7.622 -8.456 1.00 73.41 O ATOM 81 CB LYS A 5 4.997 -9.304 -6.190 1.00 12.53 C ATOM 82 CG LYS A 5 5.033 -10.373 -5.070 1.00 65.03 C ATOM 83 CD LYS A 5 3.746 -10.370 -4.217 1.00 34.04 C ATOM 84 CE LYS A 5 3.750 -11.371 -3.051 1.00 33.40 C ATOM 85 NZ LYS A 5 3.577 -12.759 -3.519 1.00 12.45 N1+ ATOM 0 H LYS A 5 7.307 -7.658 -4.551 1.00 32.12 H new ATOM 0 HA LYS A 5 7.067 -8.798 -6.352 1.00 42.32 H new ATOM 0 HB2 LYS A 5 4.045 -8.777 -6.131 1.00 12.53 H new ATOM 0 HB3 LYS A 5 5.020 -9.815 -7.153 1.00 12.53 H new ATOM 0 HG2 LYS A 5 5.169 -11.359 -5.515 1.00 65.03 H new ATOM 0 HG3 LYS A 5 5.894 -10.193 -4.426 1.00 65.03 H new ATOM 0 HD2 LYS A 5 3.593 -9.367 -3.818 1.00 34.04 H new ATOM 0 HD3 LYS A 5 2.896 -10.589 -4.864 1.00 34.04 H new ATOM 0 HE2 LYS A 5 4.688 -11.287 -2.503 1.00 33.40 H new ATOM 0 HE3 LYS A 5 2.950 -11.120 -2.354 1.00 33.40 H new ATOM 0 HZ1 LYS A 5 3.585 -13.404 -2.703 1.00 12.45 H new ATOM 0 HZ2 LYS A 5 2.670 -12.846 -4.020 1.00 12.45 H new ATOM 0 HZ3 LYS A 5 4.354 -13.007 -4.164 1.00 12.45 H new ATOM 99 N TRP A 6 6.221 -5.940 -7.021 1.00 65.21 N ATOM 100 CA TRP A 6 5.996 -4.798 -7.904 1.00 63.03 C ATOM 101 C TRP A 6 6.943 -4.817 -9.116 1.00 50.40 C ATOM 102 O TRP A 6 8.163 -4.873 -8.956 1.00 12.20 O ATOM 103 CB TRP A 6 6.221 -3.521 -7.076 1.00 45.51 C ATOM 104 CG TRP A 6 5.786 -2.232 -7.699 1.00 12.15 C ATOM 105 CD1 TRP A 6 6.584 -1.371 -8.371 1.00 41.10 C ATOM 106 CD2 TRP A 6 4.461 -1.621 -7.675 1.00 44.31 C ATOM 107 NE1 TRP A 6 5.842 -0.280 -8.774 1.00 11.12 N ATOM 108 CE2 TRP A 6 4.528 -0.372 -8.364 1.00 5.14 C ATOM 109 CE3 TRP A 6 3.207 -1.988 -7.131 1.00 21.43 C ATOM 110 CZ2 TRP A 6 3.412 0.471 -8.502 1.00 30.21 C ATOM 111 CZ3 TRP A 6 2.081 -1.150 -7.261 1.00 14.03 C ATOM 112 CH2 TRP A 6 2.182 0.077 -7.944 1.00 4.14 C ATOM 0 H TRP A 6 6.554 -5.652 -6.101 1.00 65.21 H new ATOM 0 HA TRP A 6 4.980 -4.838 -8.297 1.00 63.03 H new ATOM 0 HB2 TRP A 6 5.697 -3.634 -6.127 1.00 45.51 H new ATOM 0 HB3 TRP A 6 7.284 -3.447 -6.847 1.00 45.51 H new ATOM 0 HD1 TRP A 6 7.637 -1.515 -8.562 1.00 41.10 H new ATOM 0 HE1 TRP A 6 6.220 0.501 -9.311 1.00 11.12 H new ATOM 0 HE3 TRP A 6 3.111 -2.927 -6.607 1.00 21.43 H new ATOM 0 HZ2 TRP A 6 3.497 1.409 -9.030 1.00 30.21 H new ATOM 0 HZ3 TRP A 6 1.136 -1.451 -6.834 1.00 14.03 H new ATOM 0 HH2 TRP A 6 1.316 0.715 -8.040 1.00 4.14 H new ATOM 123 N LYS A 7 6.370 -4.763 -10.320 1.00 23.51 N ATOM 124 CA LYS A 7 7.045 -4.720 -11.607 1.00 1.12 C ATOM 125 C LYS A 7 6.217 -3.815 -12.521 1.00 44.22 C ATOM 126 O LYS A 7 5.023 -4.071 -12.665 1.00 61.01 O ATOM 127 CB LYS A 7 7.142 -6.138 -12.213 1.00 65.14 C ATOM 128 CG LYS A 7 8.140 -7.100 -11.542 1.00 12.14 C ATOM 129 CD LYS A 7 8.004 -8.549 -12.046 1.00 41.45 C ATOM 130 CE LYS A 7 8.271 -8.713 -13.555 1.00 63.11 C ATOM 131 NZ LYS A 7 8.080 -10.106 -13.997 1.00 20.11 N1+ ATOM 0 H LYS A 7 5.355 -4.747 -10.422 1.00 23.51 H new ATOM 0 HA LYS A 7 8.059 -4.337 -11.495 1.00 1.12 H new ATOM 0 HB2 LYS A 7 6.152 -6.593 -12.179 1.00 65.14 H new ATOM 0 HB3 LYS A 7 7.413 -6.043 -13.265 1.00 65.14 H new ATOM 0 HG2 LYS A 7 9.155 -6.750 -11.727 1.00 12.14 H new ATOM 0 HG3 LYS A 7 7.987 -7.080 -10.463 1.00 12.14 H new ATOM 0 HD2 LYS A 7 8.698 -9.182 -11.493 1.00 41.45 H new ATOM 0 HD3 LYS A 7 6.999 -8.908 -11.824 1.00 41.45 H new ATOM 0 HE2 LYS A 7 7.603 -8.059 -14.115 1.00 63.11 H new ATOM 0 HE3 LYS A 7 9.289 -8.397 -13.780 1.00 63.11 H new ATOM 0 HZ1 LYS A 7 8.269 -10.175 -15.017 1.00 20.11 H new ATOM 0 HZ2 LYS A 7 8.735 -10.727 -13.481 1.00 20.11 H new ATOM 0 HZ3 LYS A 7 7.101 -10.400 -13.805 1.00 20.11 H new ATOM 145 N TRP A 8 6.844 -2.834 -13.187 1.00 71.55 N ATOM 146 CA TRP A 8 6.217 -1.881 -14.120 1.00 0.12 C ATOM 147 C TRP A 8 5.385 -2.561 -15.225 1.00 40.05 C ATOM 148 O TRP A 8 4.255 -2.163 -15.478 1.00 22.01 O ATOM 149 CB TRP A 8 7.320 -0.982 -14.723 1.00 52.22 C ATOM 150 CG TRP A 8 6.917 0.047 -15.743 1.00 74.30 C ATOM 151 CD1 TRP A 8 5.779 0.777 -15.732 1.00 21.50 C ATOM 152 CD2 TRP A 8 7.643 0.463 -16.943 1.00 1.04 C ATOM 153 NE1 TRP A 8 5.754 1.614 -16.828 1.00 42.13 N ATOM 154 CE2 TRP A 8 6.880 1.471 -17.608 1.00 21.20 C ATOM 155 CE3 TRP A 8 8.875 0.098 -17.538 1.00 71.12 C ATOM 156 CZ2 TRP A 8 7.318 2.089 -18.792 1.00 64.14 C ATOM 157 CZ3 TRP A 8 9.324 0.708 -18.728 1.00 5.45 C ATOM 158 CH2 TRP A 8 8.548 1.702 -19.354 1.00 51.51 C ATOM 0 H TRP A 8 7.846 -2.675 -13.087 1.00 71.55 H new ATOM 0 HA TRP A 8 5.504 -1.279 -13.556 1.00 0.12 H new ATOM 0 HB2 TRP A 8 7.812 -0.462 -13.901 1.00 52.22 H new ATOM 0 HB3 TRP A 8 8.066 -1.631 -15.181 1.00 52.22 H new ATOM 0 HD1 TRP A 8 5.007 0.714 -14.979 1.00 21.50 H new ATOM 0 HE1 TRP A 8 4.993 2.261 -17.036 1.00 42.13 H new ATOM 0 HE3 TRP A 8 9.483 -0.663 -17.071 1.00 71.12 H new ATOM 0 HZ2 TRP A 8 6.717 2.852 -19.265 1.00 64.14 H new ATOM 0 HZ3 TRP A 8 10.268 0.411 -19.161 1.00 5.45 H new ATOM 0 HH2 TRP A 8 8.897 2.167 -20.264 1.00 51.51 H new ATOM 169 N THR A 9 5.952 -3.608 -15.844 1.00 11.21 N ATOM 170 CA THR A 9 5.314 -4.529 -16.796 1.00 42.42 C ATOM 171 C THR A 9 4.658 -3.768 -17.986 1.00 33.10 C ATOM 172 O THR A 9 3.431 -3.730 -18.087 1.00 2.23 O ATOM 173 CB THR A 9 4.325 -5.443 -16.014 1.00 11.45 C ATOM 174 OG1 THR A 9 4.983 -5.969 -14.865 1.00 35.41 O ATOM 175 CG2 THR A 9 3.835 -6.659 -16.818 1.00 52.50 C ATOM 0 H THR A 9 6.930 -3.849 -15.683 1.00 11.21 H new ATOM 0 HA THR A 9 6.065 -5.167 -17.262 1.00 42.42 H new ATOM 0 HB THR A 9 3.469 -4.813 -15.774 1.00 11.45 H new ATOM 0 HG1 THR A 9 4.921 -5.325 -14.129 1.00 35.41 H new ATOM 0 HG21 THR A 9 3.150 -7.247 -16.207 1.00 52.50 H new ATOM 0 HG22 THR A 9 3.319 -6.318 -17.715 1.00 52.50 H new ATOM 0 HG23 THR A 9 4.688 -7.275 -17.102 1.00 52.50 H new ATOM 183 N PRO A 10 5.449 -3.114 -18.870 1.00 13.11 N ATOM 184 CA PRO A 10 4.925 -2.182 -19.880 1.00 34.52 C ATOM 185 C PRO A 10 4.212 -2.889 -21.053 1.00 12.45 C ATOM 186 O PRO A 10 4.819 -3.185 -22.084 1.00 60.42 O ATOM 187 CB PRO A 10 6.160 -1.381 -20.330 1.00 24.51 C ATOM 188 CG PRO A 10 7.333 -2.323 -20.116 1.00 75.52 C ATOM 189 CD PRO A 10 6.914 -3.168 -18.913 1.00 14.31 C ATOM 0 HA PRO A 10 4.144 -1.542 -19.470 1.00 34.52 H new ATOM 0 HB2 PRO A 10 6.078 -1.082 -21.375 1.00 24.51 H new ATOM 0 HB3 PRO A 10 6.274 -0.468 -19.745 1.00 24.51 H new ATOM 0 HG2 PRO A 10 7.513 -2.942 -20.995 1.00 75.52 H new ATOM 0 HG3 PRO A 10 8.254 -1.775 -19.917 1.00 75.52 H new ATOM 0 HD2 PRO A 10 7.263 -4.195 -19.017 1.00 14.31 H new ATOM 0 HD3 PRO A 10 7.346 -2.776 -17.992 1.00 14.31 H new ATOM 197 N TRP A 11 2.899 -3.103 -20.904 1.00 21.43 N ATOM 198 CA TRP A 11 1.962 -3.624 -21.905 1.00 33.34 C ATOM 199 C TRP A 11 1.995 -2.869 -23.248 1.00 12.23 C ATOM 200 O TRP A 11 2.430 -1.715 -23.326 1.00 43.13 O ATOM 201 CB TRP A 11 0.536 -3.665 -21.317 1.00 72.31 C ATOM 202 CG TRP A 11 0.136 -4.973 -20.708 1.00 71.12 C ATOM 203 CD1 TRP A 11 0.647 -5.501 -19.573 1.00 53.41 C ATOM 204 CD2 TRP A 11 -0.859 -5.931 -21.186 1.00 72.12 C ATOM 205 NE1 TRP A 11 0.044 -6.717 -19.321 1.00 51.23 N ATOM 206 CE2 TRP A 11 -0.899 -7.031 -20.275 1.00 60.45 C ATOM 207 CE3 TRP A 11 -1.743 -5.982 -22.291 1.00 22.11 C ATOM 208 CZ2 TRP A 11 -1.770 -8.120 -20.447 1.00 65.53 C ATOM 209 CZ3 TRP A 11 -2.624 -7.068 -22.472 1.00 51.33 C ATOM 210 CH2 TRP A 11 -2.639 -8.136 -21.552 1.00 4.42 C ATOM 0 H TRP A 11 2.432 -2.903 -20.020 1.00 21.43 H new ATOM 0 HA TRP A 11 2.288 -4.636 -22.143 1.00 33.34 H new ATOM 0 HB2 TRP A 11 0.451 -2.888 -20.558 1.00 72.31 H new ATOM 0 HB3 TRP A 11 -0.173 -3.418 -22.107 1.00 72.31 H new ATOM 0 HD1 TRP A 11 1.408 -5.043 -18.959 1.00 53.41 H new ATOM 0 HE1 TRP A 11 0.270 -7.312 -18.524 1.00 51.23 H new ATOM 0 HE3 TRP A 11 -1.742 -5.174 -23.008 1.00 22.11 H new ATOM 0 HZ2 TRP A 11 -1.772 -8.935 -19.739 1.00 65.53 H new ATOM 0 HZ3 TRP A 11 -3.292 -7.082 -23.321 1.00 51.33 H new ATOM 0 HH2 TRP A 11 -3.317 -8.965 -21.696 1.00 4.42 H new ATOM 221 N ARG A 12 1.574 -3.538 -24.324 1.00 23.33 N ATOM 222 CA ARG A 12 1.496 -3.030 -25.693 1.00 11.15 C ATOM 223 C ARG A 12 0.029 -3.095 -26.157 1.00 11.32 C ATOM 224 O ARG A 12 -0.782 -3.799 -25.557 1.00 20.52 O ATOM 225 CB ARG A 12 2.386 -3.898 -26.621 1.00 5.32 C ATOM 226 CG ARG A 12 3.869 -4.060 -26.211 1.00 22.11 C ATOM 227 CD ARG A 12 4.731 -2.791 -26.341 1.00 34.44 C ATOM 228 NE ARG A 12 4.507 -1.881 -25.210 1.00 21.24 N ATOM 229 CZ ARG A 12 5.135 -0.746 -24.900 1.00 53.01 C ATOM 230 NH1 ARG A 12 6.140 -0.285 -25.649 1.00 41.35 N ATOM 231 NH2 ARG A 12 4.717 -0.079 -23.826 1.00 2.24 N1+ ATOM 0 H ARG A 12 1.260 -4.506 -24.257 1.00 23.33 H new ATOM 0 HA ARG A 12 1.849 -2.000 -25.733 1.00 11.15 H new ATOM 0 HB2 ARG A 12 1.941 -4.891 -26.687 1.00 5.32 H new ATOM 0 HB3 ARG A 12 2.355 -3.467 -27.622 1.00 5.32 H new ATOM 0 HG2 ARG A 12 3.907 -4.401 -25.176 1.00 22.11 H new ATOM 0 HG3 ARG A 12 4.314 -4.845 -26.822 1.00 22.11 H new ATOM 0 HD2 ARG A 12 5.785 -3.067 -26.387 1.00 34.44 H new ATOM 0 HD3 ARG A 12 4.494 -2.281 -27.275 1.00 34.44 H new ATOM 0 HE ARG A 12 3.763 -2.157 -24.569 1.00 21.24 H new ATOM 0 HH11 ARG A 12 6.440 -0.803 -26.475 1.00 41.35 H new ATOM 0 HH12 ARG A 12 6.608 0.585 -25.395 1.00 41.35 H new ATOM 0 HH21 ARG A 12 3.941 -0.440 -23.272 1.00 2.24 H new ATOM 0 HH22 ARG A 12 5.173 0.793 -23.558 1.00 2.24 H new ATOM 245 N ARG A 13 -0.304 -2.393 -27.245 1.00 34.52 N ATOM 246 CA ARG A 13 -1.564 -2.493 -27.970 1.00 2.44 C ATOM 247 C ARG A 13 -1.260 -2.160 -29.434 1.00 31.11 C ATOM 248 O ARG A 13 -0.425 -1.301 -29.702 1.00 62.14 O ATOM 249 CB ARG A 13 -2.671 -1.623 -27.322 1.00 51.24 C ATOM 250 CG ARG A 13 -2.419 -0.099 -27.351 1.00 4.04 C ATOM 251 CD ARG A 13 -3.532 0.721 -26.677 1.00 55.31 C ATOM 252 NE ARG A 13 -4.764 0.755 -27.492 1.00 42.03 N ATOM 253 CZ ARG A 13 -5.151 1.709 -28.354 1.00 11.32 C ATOM 254 NH1 ARG A 13 -4.368 2.761 -28.608 1.00 73.11 N ATOM 255 NH2 ARG A 13 -6.329 1.602 -28.973 1.00 73.33 N1+ ATOM 0 H ARG A 13 0.330 -1.710 -27.659 1.00 34.52 H new ATOM 0 HA ARG A 13 -1.979 -3.500 -27.922 1.00 2.44 H new ATOM 0 HB2 ARG A 13 -3.614 -1.828 -27.829 1.00 51.24 H new ATOM 0 HB3 ARG A 13 -2.793 -1.934 -26.285 1.00 51.24 H new ATOM 0 HG2 ARG A 13 -1.472 0.114 -26.856 1.00 4.04 H new ATOM 0 HG3 ARG A 13 -2.317 0.225 -28.387 1.00 4.04 H new ATOM 0 HD2 ARG A 13 -3.756 0.294 -25.699 1.00 55.31 H new ATOM 0 HD3 ARG A 13 -3.181 1.739 -26.508 1.00 55.31 H new ATOM 0 HE ARG A 13 -5.395 -0.040 -27.388 1.00 42.03 H new ATOM 0 HH11 ARG A 13 -3.463 2.847 -28.145 1.00 73.11 H new ATOM 0 HH12 ARG A 13 -4.675 3.478 -29.265 1.00 73.11 H new ATOM 0 HH21 ARG A 13 -6.930 0.798 -28.790 1.00 73.33 H new ATOM 0 HH22 ARG A 13 -6.628 2.324 -29.629 1.00 73.33 H new HETATM 269 N NH2 A 14 -1.918 -2.809 -30.384 1.00 0.00 N TER 272 NH2 A 14