USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 145 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+ 157:sc= -0.99 (180deg=-1.98!) USER MOD Single : A 3 LYS NZ :NH3+ -109:sc= -0.0706 (180deg=-0.576) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00545) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -12.678 5.176 -2.344 1.00 0.00 N ATOM 2 CA ILE A 1 -11.677 4.920 -3.420 1.00 0.00 C ATOM 3 C ILE A 1 -10.410 4.297 -2.827 1.00 0.00 C ATOM 4 O ILE A 1 -10.098 4.486 -1.669 1.00 0.00 O ATOM 5 CB ILE A 1 -11.371 6.295 -4.014 1.00 0.00 C ATOM 6 CG1 ILE A 1 -11.163 7.305 -2.880 1.00 0.00 C ATOM 7 CG2 ILE A 1 -12.541 6.747 -4.889 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.657 8.626 -3.461 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.337 5.919 -2.652 1.00 0.00 H new ATOM 0 H2 ILE A 1 -13.208 4.303 -2.148 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.188 5.484 -1.480 1.00 0.00 H new ATOM 0 HA ILE A 1 -12.050 4.225 -4.173 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.467 6.235 -4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -12.099 7.465 -2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -10.446 6.915 -2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -12.322 7.727 -5.312 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -12.691 6.029 -5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -13.446 6.807 -4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.509 9.345 -2.655 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.711 8.458 -3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -11.390 9.018 -4.166 1.00 0.00 H new ATOM 22 N LEU A 2 -9.677 3.556 -3.614 1.00 0.00 N ATOM 23 CA LEU A 2 -8.431 2.921 -3.098 1.00 0.00 C ATOM 24 C LEU A 2 -8.773 1.832 -2.081 1.00 0.00 C ATOM 25 O LEU A 2 -9.060 2.105 -0.932 1.00 0.00 O ATOM 26 CB LEU A 2 -7.648 4.053 -2.431 1.00 0.00 C ATOM 27 CG LEU A 2 -6.155 3.881 -2.719 1.00 0.00 C ATOM 28 CD1 LEU A 2 -5.523 5.250 -2.979 1.00 0.00 C ATOM 29 CD2 LEU A 2 -5.477 3.228 -1.514 1.00 0.00 C ATOM 0 H LEU A 2 -9.888 3.363 -4.593 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.856 2.444 -3.891 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.992 5.017 -2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.825 4.047 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.025 3.249 -3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.460 5.127 -3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.006 5.717 -3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.652 5.883 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.413 3.105 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.608 3.861 -0.636 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.926 2.252 -1.328 1.00 0.00 H new ATOM 41 N LYS A 3 -8.745 0.599 -2.500 1.00 0.00 N ATOM 42 CA LYS A 3 -9.068 -0.516 -1.564 1.00 0.00 C ATOM 43 C LYS A 3 -8.745 -1.864 -2.216 1.00 0.00 C ATOM 44 O LYS A 3 -9.625 -2.630 -2.552 1.00 0.00 O ATOM 45 CB LYS A 3 -10.570 -0.393 -1.300 1.00 0.00 C ATOM 46 CG LYS A 3 -11.307 -0.180 -2.624 1.00 0.00 C ATOM 47 CD LYS A 3 -12.799 -0.452 -2.427 1.00 0.00 C ATOM 48 CE LYS A 3 -13.480 0.805 -1.883 1.00 0.00 C ATOM 49 NZ LYS A 3 -13.554 0.594 -0.409 1.00 0.00 N ATOM 0 H LYS A 3 -8.512 0.313 -3.451 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.488 -0.462 -0.643 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.938 -1.293 -0.808 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.764 0.441 -0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.156 0.840 -2.976 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.903 -0.844 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.254 -0.744 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.940 -1.283 -1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.908 1.701 -2.126 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.473 0.934 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -14.542 0.423 -0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.973 -0.228 -0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.199 1.440 0.081 1.00 0.00 H new ATOM 63 N LYS A 4 -7.485 -2.157 -2.397 1.00 0.00 N ATOM 64 CA LYS A 4 -7.102 -3.452 -3.025 1.00 0.00 C ATOM 65 C LYS A 4 -5.961 -4.090 -2.243 1.00 0.00 C ATOM 66 O LYS A 4 -4.846 -4.200 -2.712 1.00 0.00 O ATOM 67 CB LYS A 4 -6.650 -3.087 -4.434 1.00 0.00 C ATOM 68 CG LYS A 4 -7.697 -3.553 -5.447 1.00 0.00 C ATOM 69 CD LYS A 4 -7.091 -3.531 -6.852 1.00 0.00 C ATOM 70 CE LYS A 4 -7.662 -4.689 -7.673 1.00 0.00 C ATOM 71 NZ LYS A 4 -6.473 -5.472 -8.113 1.00 0.00 N ATOM 0 H LYS A 4 -6.705 -1.554 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.922 -4.170 -3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.508 -2.009 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.688 -3.552 -4.650 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.035 -4.560 -5.200 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.572 -2.904 -5.406 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.312 -2.582 -7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.006 -3.614 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.338 -5.300 -7.076 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.232 -4.324 -8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.784 -6.285 -8.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.851 -4.866 -8.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.953 -5.812 -7.279 1.00 0.00 H new ATOM 85 N TRP A 5 -6.245 -4.508 -1.051 1.00 0.00 N ATOM 86 CA TRP A 5 -5.196 -5.145 -0.205 1.00 0.00 C ATOM 87 C TRP A 5 -3.964 -4.240 -0.122 1.00 0.00 C ATOM 88 O TRP A 5 -3.162 -4.200 -1.033 1.00 0.00 O ATOM 89 CB TRP A 5 -4.852 -6.452 -0.917 1.00 0.00 C ATOM 90 CG TRP A 5 -5.721 -7.550 -0.393 1.00 0.00 C ATOM 91 CD1 TRP A 5 -6.660 -8.208 -1.110 1.00 0.00 C ATOM 92 CD2 TRP A 5 -5.745 -8.128 0.943 1.00 0.00 C ATOM 93 NE1 TRP A 5 -7.261 -9.153 -0.297 1.00 0.00 N ATOM 94 CE2 TRP A 5 -6.731 -9.141 0.978 1.00 0.00 C ATOM 95 CE3 TRP A 5 -5.015 -7.871 2.116 1.00 0.00 C ATOM 96 CZ2 TRP A 5 -6.981 -9.876 2.137 1.00 0.00 C ATOM 97 CZ3 TRP A 5 -5.265 -8.607 3.285 1.00 0.00 C ATOM 98 CH2 TRP A 5 -6.246 -9.609 3.295 1.00 0.00 C ATOM 0 H TRP A 5 -7.165 -4.438 -0.617 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.536 -5.315 0.817 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.996 -6.342 -1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.802 -6.699 -0.760 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.901 -8.026 -2.147 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.004 -9.781 -0.602 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.257 -7.102 2.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.738 -10.646 2.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.699 -8.400 4.181 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.433 -10.174 4.196 1.00 0.00 H new ATOM 109 N PRO A 6 -3.858 -3.542 0.975 1.00 0.00 N ATOM 110 CA PRO A 6 -2.712 -2.625 1.185 1.00 0.00 C ATOM 111 C PRO A 6 -1.438 -3.420 1.471 1.00 0.00 C ATOM 112 O PRO A 6 -1.048 -3.602 2.608 1.00 0.00 O ATOM 113 CB PRO A 6 -3.128 -1.803 2.399 1.00 0.00 C ATOM 114 CG PRO A 6 -4.108 -2.663 3.134 1.00 0.00 C ATOM 115 CD PRO A 6 -4.785 -3.541 2.112 1.00 0.00 C ATOM 0 HA PRO A 6 -2.492 -2.006 0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.269 -1.561 3.025 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.580 -0.858 2.099 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.601 -3.268 3.886 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.840 -2.050 3.659 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.947 -4.548 2.496 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.761 -3.146 1.831 1.00 0.00 H new ATOM 123 N TRP A 7 -0.786 -3.890 0.447 1.00 0.00 N ATOM 124 CA TRP A 7 0.466 -4.673 0.651 1.00 0.00 C ATOM 125 C TRP A 7 1.631 -3.992 -0.063 1.00 0.00 C ATOM 126 O TRP A 7 2.313 -4.584 -0.876 1.00 0.00 O ATOM 127 CB TRP A 7 0.188 -6.039 0.036 1.00 0.00 C ATOM 128 CG TRP A 7 0.162 -7.077 1.112 1.00 0.00 C ATOM 129 CD1 TRP A 7 -0.956 -7.550 1.707 1.00 0.00 C ATOM 130 CD2 TRP A 7 1.282 -7.776 1.728 1.00 0.00 C ATOM 131 NE1 TRP A 7 -0.594 -8.495 2.650 1.00 0.00 N ATOM 132 CE2 TRP A 7 0.774 -8.670 2.700 1.00 0.00 C ATOM 133 CE3 TRP A 7 2.674 -7.721 1.540 1.00 0.00 C ATOM 134 CZ2 TRP A 7 1.619 -9.480 3.459 1.00 0.00 C ATOM 135 CZ3 TRP A 7 3.527 -8.536 2.302 1.00 0.00 C ATOM 136 CH2 TRP A 7 3.001 -9.414 3.259 1.00 0.00 C ATOM 0 H TRP A 7 -1.066 -3.766 -0.526 1.00 0.00 H new ATOM 0 HA TRP A 7 0.737 -4.751 1.704 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.765 -6.024 -0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.956 -6.281 -0.699 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.966 -7.241 1.483 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.257 -9.001 3.237 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.090 -7.048 0.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.208 -10.154 4.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.595 -8.486 2.149 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.662 -10.039 3.841 1.00 0.00 H new ATOM 147 N TRP A 8 1.857 -2.751 0.240 1.00 0.00 N ATOM 148 CA TRP A 8 2.972 -2.010 -0.408 1.00 0.00 C ATOM 149 C TRP A 8 4.055 -1.677 0.621 1.00 0.00 C ATOM 150 O TRP A 8 3.849 -0.865 1.500 1.00 0.00 O ATOM 151 CB TRP A 8 2.335 -0.731 -0.952 1.00 0.00 C ATOM 152 CG TRP A 8 3.168 -0.198 -2.071 1.00 0.00 C ATOM 153 CD1 TRP A 8 3.945 0.908 -2.001 1.00 0.00 C ATOM 154 CD2 TRP A 8 3.323 -0.722 -3.421 1.00 0.00 C ATOM 155 NE1 TRP A 8 4.564 1.096 -3.223 1.00 0.00 N ATOM 156 CE2 TRP A 8 4.214 0.117 -4.131 1.00 0.00 C ATOM 157 CE3 TRP A 8 2.782 -1.834 -4.092 1.00 0.00 C ATOM 158 CZ2 TRP A 8 4.555 -0.138 -5.461 1.00 0.00 C ATOM 159 CZ3 TRP A 8 3.124 -2.093 -5.429 1.00 0.00 C ATOM 160 CH2 TRP A 8 4.008 -1.248 -6.111 1.00 0.00 C ATOM 0 H TRP A 8 1.314 -2.211 0.914 1.00 0.00 H new ATOM 0 HA TRP A 8 3.452 -2.592 -1.195 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.324 -0.936 -1.303 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.253 0.013 -0.159 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.062 1.540 -1.133 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.202 1.865 -3.429 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.099 -2.493 -3.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.236 0.517 -5.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.703 -2.949 -5.934 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.267 -1.454 -7.139 1.00 0.00 H new ATOM 171 N PRO A 9 5.180 -2.326 0.477 1.00 0.00 N ATOM 172 CA PRO A 9 6.312 -2.108 1.401 1.00 0.00 C ATOM 173 C PRO A 9 7.170 -0.931 0.938 1.00 0.00 C ATOM 174 O PRO A 9 8.370 -0.907 1.132 1.00 0.00 O ATOM 175 CB PRO A 9 7.089 -3.414 1.305 1.00 0.00 C ATOM 176 CG PRO A 9 6.753 -3.993 -0.041 1.00 0.00 C ATOM 177 CD PRO A 9 5.499 -3.317 -0.548 1.00 0.00 C ATOM 0 HA PRO A 9 5.999 -1.867 2.417 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.161 -3.239 1.399 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.806 -4.097 2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.577 -3.837 -0.738 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.600 -5.069 0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.665 -2.847 -1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.686 -4.032 -0.676 1.00 0.00 H new ATOM 185 N TRP A 10 6.563 0.041 0.327 1.00 0.00 N ATOM 186 CA TRP A 10 7.330 1.219 -0.154 1.00 0.00 C ATOM 187 C TRP A 10 6.987 2.454 0.680 1.00 0.00 C ATOM 188 O TRP A 10 7.816 2.989 1.390 1.00 0.00 O ATOM 189 CB TRP A 10 6.878 1.401 -1.599 1.00 0.00 C ATOM 190 CG TRP A 10 8.073 1.470 -2.489 1.00 0.00 C ATOM 191 CD1 TRP A 10 8.969 2.483 -2.532 1.00 0.00 C ATOM 192 CD2 TRP A 10 8.512 0.493 -3.466 1.00 0.00 C ATOM 193 NE1 TRP A 10 9.933 2.183 -3.479 1.00 0.00 N ATOM 194 CE2 TRP A 10 9.692 0.964 -4.083 1.00 0.00 C ATOM 195 CE3 TRP A 10 7.996 -0.744 -3.866 1.00 0.00 C ATOM 196 CZ2 TRP A 10 10.341 0.223 -5.071 1.00 0.00 C ATOM 197 CZ3 TRP A 10 8.643 -1.496 -4.859 1.00 0.00 C ATOM 198 CH2 TRP A 10 9.815 -1.013 -5.461 1.00 0.00 C ATOM 0 H TRP A 10 5.561 0.071 0.138 1.00 0.00 H new ATOM 0 HA TRP A 10 8.408 1.080 -0.072 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.236 0.572 -1.898 1.00 0.00 H new ATOM 0 HB3 TRP A 10 6.287 2.312 -1.694 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.937 3.377 -1.928 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.724 2.787 -3.703 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.094 -1.123 -3.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.242 0.601 -5.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 8.237 -2.450 -5.161 1.00 0.00 H new ATOM 0 HH2 TRP A 10 10.310 -1.595 -6.224 1.00 0.00 H new ATOM 209 N ARG A 11 5.769 2.907 0.599 1.00 0.00 N ATOM 210 CA ARG A 11 5.358 4.101 1.376 1.00 0.00 C ATOM 211 C ARG A 11 4.121 3.778 2.212 1.00 0.00 C ATOM 212 O ARG A 11 3.061 4.343 2.022 1.00 0.00 O ATOM 213 CB ARG A 11 5.038 5.181 0.336 1.00 0.00 C ATOM 214 CG ARG A 11 4.456 4.551 -0.935 1.00 0.00 C ATOM 215 CD ARG A 11 3.548 5.563 -1.636 1.00 0.00 C ATOM 216 NE ARG A 11 2.383 4.768 -2.114 1.00 0.00 N ATOM 217 CZ ARG A 11 1.170 5.217 -1.938 1.00 0.00 C ATOM 218 NH1 ARG A 11 0.667 5.282 -0.735 1.00 0.00 N ATOM 219 NH2 ARG A 11 0.460 5.599 -2.964 1.00 0.00 N ATOM 0 H ARG A 11 5.036 2.495 0.022 1.00 0.00 H new ATOM 0 HA ARG A 11 6.137 4.429 2.064 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.328 5.895 0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.943 5.737 0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.261 4.245 -1.603 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.892 3.653 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.234 6.352 -0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.063 6.047 -2.466 1.00 0.00 H new ATOM 0 HE ARG A 11 2.533 3.873 -2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.222 4.982 0.067 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.281 5.633 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.853 5.547 -3.904 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.488 5.950 -2.826 1.00 0.00 H new ATOM 233 N ARG A 12 4.253 2.872 3.134 1.00 0.00 N ATOM 234 CA ARG A 12 3.091 2.500 3.992 1.00 0.00 C ATOM 235 C ARG A 12 2.715 3.668 4.908 1.00 0.00 C ATOM 236 O ARG A 12 3.165 3.755 6.034 1.00 0.00 O ATOM 237 CB ARG A 12 3.572 1.305 4.814 1.00 0.00 C ATOM 238 CG ARG A 12 2.513 0.201 4.778 1.00 0.00 C ATOM 239 CD ARG A 12 2.722 -0.747 5.961 1.00 0.00 C ATOM 240 NE ARG A 12 2.307 -2.086 5.457 1.00 0.00 N ATOM 241 CZ ARG A 12 1.071 -2.479 5.592 1.00 0.00 C ATOM 242 NH1 ARG A 12 0.432 -2.254 6.709 1.00 0.00 N ATOM 243 NH2 ARG A 12 0.471 -3.098 4.613 1.00 0.00 N ATOM 0 H ARG A 12 5.117 2.369 3.334 1.00 0.00 H new ATOM 0 HA ARG A 12 2.204 2.259 3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.515 0.932 4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.760 1.610 5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.515 0.638 4.821 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.579 -0.351 3.840 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.763 -0.752 6.284 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.123 -0.445 6.820 1.00 0.00 H new ATOM 0 HE ARG A 12 2.990 -2.695 5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.900 -1.771 7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.535 -2.562 6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.969 -3.275 3.740 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.496 -3.405 4.720 1.00 0.00 H new ATOM 257 N LYS A 13 1.892 4.564 4.437 1.00 0.00 N ATOM 258 CA LYS A 13 1.489 5.723 5.284 1.00 0.00 C ATOM 259 C LYS A 13 2.712 6.317 5.987 1.00 0.00 C ATOM 260 O LYS A 13 2.659 6.649 7.155 1.00 0.00 O ATOM 261 CB LYS A 13 0.509 5.146 6.305 1.00 0.00 C ATOM 262 CG LYS A 13 -0.895 5.689 6.029 1.00 0.00 C ATOM 263 CD LYS A 13 -1.875 4.522 5.884 1.00 0.00 C ATOM 264 CE LYS A 13 -2.306 4.042 7.273 1.00 0.00 C ATOM 265 NZ LYS A 13 -1.789 2.649 7.375 1.00 0.00 N ATOM 0 H LYS A 13 1.481 4.544 3.504 1.00 0.00 H new ATOM 0 HA LYS A 13 1.041 6.526 4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.507 4.057 6.248 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.821 5.412 7.315 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.210 6.343 6.842 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.892 6.290 5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.747 4.834 5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.406 3.706 5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.891 4.676 8.056 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.390 4.070 7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.088 2.233 8.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.167 2.080 6.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.750 2.660 7.326 1.00 0.00 H new HETATM 279 N NH2 A 14 3.822 6.465 5.320 1.00 0.00 N TER 282 NH2 A 14