USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 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+ 145:sc= -1.19 (180deg=-2.53!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.662 -4.130 -8.807 1.00 0.00 N ATOM 2 CA ILE A 1 -5.389 -2.684 -8.560 1.00 0.00 C ATOM 3 C ILE A 1 -6.649 -1.993 -8.029 1.00 0.00 C ATOM 4 O ILE A 1 -7.757 -2.415 -8.291 1.00 0.00 O ATOM 5 CB ILE A 1 -5.000 -2.115 -9.924 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.056 -2.509 -10.959 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.641 -2.679 -10.344 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.016 -1.523 -12.129 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.125 -4.448 -9.639 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.373 -4.685 -7.976 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.679 -4.267 -8.979 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.605 -2.532 -7.818 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.939 -1.029 -9.861 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.870 -3.522 -11.316 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.046 -2.509 -10.503 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.364 -2.273 -11.317 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.888 -2.401 -9.607 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.702 -3.765 -10.408 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.768 -1.803 -12.867 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.223 -0.517 -11.764 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.029 -1.546 -12.591 1.00 0.00 H new ATOM 22 N LEU A 2 -6.486 -0.933 -7.284 1.00 0.00 N ATOM 23 CA LEU A 2 -7.672 -0.215 -6.736 1.00 0.00 C ATOM 24 C LEU A 2 -8.405 -1.103 -5.730 1.00 0.00 C ATOM 25 O LEU A 2 -9.164 -1.979 -6.093 1.00 0.00 O ATOM 26 CB LEU A 2 -8.561 0.076 -7.947 1.00 0.00 C ATOM 27 CG LEU A 2 -8.677 1.588 -8.143 1.00 0.00 C ATOM 28 CD1 LEU A 2 -8.735 1.906 -9.638 1.00 0.00 C ATOM 29 CD2 LEU A 2 -9.952 2.094 -7.465 1.00 0.00 C ATOM 0 H LEU A 2 -5.582 -0.533 -7.031 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.395 0.699 -6.211 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.140 -0.386 -8.840 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.549 -0.359 -7.799 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.810 2.079 -7.700 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.818 2.984 -9.778 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.827 1.546 -10.122 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.602 1.415 -10.081 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.035 3.172 -7.604 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.819 1.603 -7.907 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.912 1.868 -6.399 1.00 0.00 H new ATOM 41 N LYS A 3 -8.178 -0.879 -4.467 1.00 0.00 N ATOM 42 CA LYS A 3 -8.853 -1.706 -3.426 1.00 0.00 C ATOM 43 C LYS A 3 -8.427 -3.169 -3.560 1.00 0.00 C ATOM 44 O LYS A 3 -9.236 -4.043 -3.797 1.00 0.00 O ATOM 45 CB LYS A 3 -10.349 -1.552 -3.700 1.00 0.00 C ATOM 46 CG LYS A 3 -10.681 -0.073 -3.909 1.00 0.00 C ATOM 47 CD LYS A 3 -12.163 0.164 -3.614 1.00 0.00 C ATOM 48 CE LYS A 3 -12.349 1.562 -3.017 1.00 0.00 C ATOM 49 NZ LYS A 3 -12.334 1.354 -1.543 1.00 0.00 N ATOM 0 H LYS A 3 -7.553 -0.157 -4.108 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.594 -1.391 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.629 -2.127 -4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.925 -1.950 -2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.066 0.545 -3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.452 0.221 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.747 0.068 -4.529 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.532 -0.591 -2.920 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.550 2.234 -3.329 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.288 2.009 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.456 2.268 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.109 0.715 -1.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.426 0.933 -1.261 1.00 0.00 H new ATOM 63 N LYS A 4 -7.160 -3.437 -3.411 1.00 0.00 N ATOM 64 CA LYS A 4 -6.674 -4.840 -3.529 1.00 0.00 C ATOM 65 C LYS A 4 -5.636 -5.124 -2.452 1.00 0.00 C ATOM 66 O LYS A 4 -4.463 -5.291 -2.720 1.00 0.00 O ATOM 67 CB LYS A 4 -6.045 -4.920 -4.914 1.00 0.00 C ATOM 68 CG LYS A 4 -6.925 -5.774 -5.830 1.00 0.00 C ATOM 69 CD LYS A 4 -6.147 -7.014 -6.275 1.00 0.00 C ATOM 70 CE LYS A 4 -6.762 -8.260 -5.636 1.00 0.00 C ATOM 71 NZ LYS A 4 -7.692 -8.801 -6.666 1.00 0.00 N ATOM 0 H LYS A 4 -6.439 -2.744 -3.212 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.473 -5.571 -3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.932 -3.919 -5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.046 -5.352 -4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.834 -6.071 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.234 -5.194 -6.700 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.171 -7.100 -7.361 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.100 -6.923 -5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.995 -8.989 -5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.292 -8.012 -4.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.153 -9.659 -6.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.415 -8.088 -6.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.158 -9.035 -7.527 1.00 0.00 H new ATOM 85 N TRP A 5 -6.070 -5.178 -1.233 1.00 0.00 N ATOM 86 CA TRP A 5 -5.131 -5.451 -0.108 1.00 0.00 C ATOM 87 C TRP A 5 -3.963 -4.463 -0.142 1.00 0.00 C ATOM 88 O TRP A 5 -3.086 -4.568 -0.973 1.00 0.00 O ATOM 89 CB TRP A 5 -4.634 -6.874 -0.348 1.00 0.00 C ATOM 90 CG TRP A 5 -5.563 -7.844 0.306 1.00 0.00 C ATOM 91 CD1 TRP A 5 -6.367 -8.714 -0.347 1.00 0.00 C ATOM 92 CD2 TRP A 5 -5.798 -8.059 1.727 1.00 0.00 C ATOM 93 NE1 TRP A 5 -7.081 -9.447 0.583 1.00 0.00 N ATOM 94 CE2 TRP A 5 -6.765 -9.079 1.875 1.00 0.00 C ATOM 95 CE3 TRP A 5 -5.271 -7.470 2.890 1.00 0.00 C ATOM 96 CZ2 TRP A 5 -7.194 -9.504 3.135 1.00 0.00 C ATOM 97 CZ3 TRP A 5 -5.700 -7.894 4.159 1.00 0.00 C ATOM 98 CH2 TRP A 5 -6.660 -8.908 4.280 1.00 0.00 C ATOM 0 H TRP A 5 -7.043 -5.044 -0.959 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.609 -5.343 0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.576 -7.075 -1.418 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.627 -6.991 0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.439 -8.819 -1.419 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.758 -10.171 0.343 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.532 -6.687 2.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.933 -10.287 3.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.288 -7.436 5.046 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.987 -9.228 5.258 1.00 0.00 H new ATOM 109 N PRO A 6 -3.994 -3.535 0.775 1.00 0.00 N ATOM 110 CA PRO A 6 -2.923 -2.513 0.859 1.00 0.00 C ATOM 111 C PRO A 6 -1.635 -3.135 1.401 1.00 0.00 C ATOM 112 O PRO A 6 -1.343 -3.059 2.578 1.00 0.00 O ATOM 113 CB PRO A 6 -3.484 -1.485 1.833 1.00 0.00 C ATOM 114 CG PRO A 6 -4.473 -2.238 2.666 1.00 0.00 C ATOM 115 CD PRO A 6 -5.019 -3.349 1.807 1.00 0.00 C ATOM 0 HA PRO A 6 -2.667 -2.079 -0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.695 -1.055 2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.961 -0.660 1.304 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.997 -2.641 3.560 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.275 -1.580 3.001 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.174 -4.260 2.384 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.981 -3.080 1.370 1.00 0.00 H new ATOM 123 N TRP A 7 -0.862 -3.748 0.549 1.00 0.00 N ATOM 124 CA TRP A 7 0.409 -4.375 1.011 1.00 0.00 C ATOM 125 C TRP A 7 1.596 -3.775 0.262 1.00 0.00 C ATOM 126 O TRP A 7 2.380 -4.473 -0.352 1.00 0.00 O ATOM 127 CB TRP A 7 0.262 -5.856 0.680 1.00 0.00 C ATOM 128 CG TRP A 7 0.238 -6.651 1.947 1.00 0.00 C ATOM 129 CD1 TRP A 7 -0.875 -6.958 2.650 1.00 0.00 C ATOM 130 CD2 TRP A 7 1.357 -7.243 2.670 1.00 0.00 C ATOM 131 NE1 TRP A 7 -0.512 -7.703 3.759 1.00 0.00 N ATOM 132 CE2 TRP A 7 0.852 -7.903 3.816 1.00 0.00 C ATOM 133 CE3 TRP A 7 2.745 -7.270 2.446 1.00 0.00 C ATOM 134 CZ2 TRP A 7 1.696 -8.568 4.708 1.00 0.00 C ATOM 135 CZ3 TRP A 7 3.597 -7.938 3.342 1.00 0.00 C ATOM 136 CH2 TRP A 7 3.073 -8.586 4.469 1.00 0.00 C ATOM 0 H TRP A 7 -1.055 -3.842 -0.448 1.00 0.00 H new ATOM 0 HA TRP A 7 0.588 -4.210 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.655 -6.024 0.115 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.089 -6.182 0.049 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.883 -6.669 2.389 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.172 -8.060 4.450 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.159 -6.774 1.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.288 -9.065 5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.662 -7.952 3.161 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.733 -9.099 5.153 1.00 0.00 H new ATOM 147 N TRP A 8 1.728 -2.486 0.311 1.00 0.00 N ATOM 148 CA TRP A 8 2.859 -1.818 -0.391 1.00 0.00 C ATOM 149 C TRP A 8 3.996 -1.533 0.594 1.00 0.00 C ATOM 150 O TRP A 8 3.862 -0.704 1.471 1.00 0.00 O ATOM 151 CB TRP A 8 2.275 -0.515 -0.932 1.00 0.00 C ATOM 152 CG TRP A 8 3.101 -0.040 -2.087 1.00 0.00 C ATOM 153 CD1 TRP A 8 3.938 1.022 -2.060 1.00 0.00 C ATOM 154 CD2 TRP A 8 3.182 -0.593 -3.433 1.00 0.00 C ATOM 155 NE1 TRP A 8 4.526 1.158 -3.303 1.00 0.00 N ATOM 156 CE2 TRP A 8 4.093 0.187 -4.184 1.00 0.00 C ATOM 157 CE3 TRP A 8 2.559 -1.681 -4.069 1.00 0.00 C ATOM 158 CZ2 TRP A 8 4.377 -0.103 -5.519 1.00 0.00 C ATOM 159 CZ3 TRP A 8 2.843 -1.977 -5.412 1.00 0.00 C ATOM 160 CH2 TRP A 8 3.750 -1.190 -6.137 1.00 0.00 C ATOM 0 H TRP A 8 1.098 -1.858 0.810 1.00 0.00 H new ATOM 0 HA TRP A 8 3.276 -2.436 -1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.243 -0.670 -1.248 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.258 0.242 -0.148 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.117 1.659 -1.207 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.198 1.887 -3.541 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.858 -2.293 -3.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.076 0.508 -6.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.360 -2.816 -5.890 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.964 -1.423 -7.170 1.00 0.00 H new ATOM 171 N PRO A 9 5.082 -2.236 0.414 1.00 0.00 N ATOM 172 CA PRO A 9 6.258 -2.065 1.292 1.00 0.00 C ATOM 173 C PRO A 9 7.149 -0.928 0.789 1.00 0.00 C ATOM 174 O PRO A 9 8.352 -0.939 0.966 1.00 0.00 O ATOM 175 CB PRO A 9 6.971 -3.404 1.178 1.00 0.00 C ATOM 176 CG PRO A 9 6.559 -3.974 -0.150 1.00 0.00 C ATOM 177 CD PRO A 9 5.312 -3.250 -0.612 1.00 0.00 C ATOM 0 HA PRO A 9 5.996 -1.805 2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.052 -3.277 1.231 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.688 -4.069 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.360 -3.854 -0.880 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.366 -5.043 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.455 -2.798 -1.593 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.465 -3.931 -0.695 1.00 0.00 H new ATOM 185 N TRP A 10 6.566 0.045 0.160 1.00 0.00 N ATOM 186 CA TRP A 10 7.359 1.187 -0.364 1.00 0.00 C ATOM 187 C TRP A 10 7.090 2.446 0.459 1.00 0.00 C ATOM 188 O TRP A 10 7.996 3.150 0.858 1.00 0.00 O ATOM 189 CB TRP A 10 6.862 1.369 -1.795 1.00 0.00 C ATOM 190 CG TRP A 10 8.023 1.421 -2.725 1.00 0.00 C ATOM 191 CD1 TRP A 10 8.928 2.423 -2.800 1.00 0.00 C ATOM 192 CD2 TRP A 10 8.414 0.439 -3.716 1.00 0.00 C ATOM 193 NE1 TRP A 10 9.853 2.111 -3.781 1.00 0.00 N ATOM 194 CE2 TRP A 10 9.577 0.894 -4.375 1.00 0.00 C ATOM 195 CE3 TRP A 10 7.868 -0.792 -4.095 1.00 0.00 C ATOM 196 CZ2 TRP A 10 10.180 0.145 -5.386 1.00 0.00 C ATOM 197 CZ3 TRP A 10 8.468 -1.553 -5.111 1.00 0.00 C ATOM 198 CH2 TRP A 10 9.623 -1.084 -5.755 1.00 0.00 C ATOM 0 H TRP A 10 5.563 0.101 -0.017 1.00 0.00 H new ATOM 0 HA TRP A 10 8.433 1.006 -0.316 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.201 0.546 -2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 10 6.279 2.286 -1.874 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.929 3.318 -2.195 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.642 2.706 -4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.979 -1.159 -3.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.069 0.511 -5.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 8.039 -2.502 -5.398 1.00 0.00 H new ATOM 0 HH2 TRP A 10 10.082 -1.672 -6.536 1.00 0.00 H new ATOM 209 N ARG A 11 5.846 2.733 0.712 1.00 0.00 N ATOM 210 CA ARG A 11 5.501 3.943 1.504 1.00 0.00 C ATOM 211 C ARG A 11 4.711 3.545 2.747 1.00 0.00 C ATOM 212 O ARG A 11 3.573 3.931 2.930 1.00 0.00 O ATOM 213 CB ARG A 11 4.641 4.791 0.567 1.00 0.00 C ATOM 214 CG ARG A 11 5.507 5.870 -0.084 1.00 0.00 C ATOM 215 CD ARG A 11 5.625 7.069 0.859 1.00 0.00 C ATOM 216 NE ARG A 11 4.460 7.935 0.524 1.00 0.00 N ATOM 217 CZ ARG A 11 4.231 9.018 1.216 1.00 0.00 C ATOM 218 NH1 ARG A 11 4.597 9.082 2.466 1.00 0.00 N ATOM 219 NH2 ARG A 11 3.636 10.036 0.656 1.00 0.00 N ATOM 0 H ARG A 11 5.048 2.178 0.402 1.00 0.00 H new ATOM 0 HA ARG A 11 6.383 4.484 1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.189 4.161 -0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.824 5.252 1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.496 5.471 -0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.067 6.181 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.597 6.755 1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.566 7.598 0.710 1.00 0.00 H new ATOM 0 HE ARG A 11 3.841 7.682 -0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.062 8.286 2.903 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.418 9.928 3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.350 9.985 -0.322 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.457 10.882 1.196 1.00 0.00 H new ATOM 233 N ARG A 12 5.312 2.772 3.601 1.00 0.00 N ATOM 234 CA ARG A 12 4.610 2.336 4.843 1.00 0.00 C ATOM 235 C ARG A 12 5.131 3.121 6.050 1.00 0.00 C ATOM 236 O ARG A 12 6.321 3.230 6.261 1.00 0.00 O ATOM 237 CB ARG A 12 4.942 0.851 4.984 1.00 0.00 C ATOM 238 CG ARG A 12 3.670 0.022 4.791 1.00 0.00 C ATOM 239 CD ARG A 12 3.694 -1.178 5.739 1.00 0.00 C ATOM 240 NE ARG A 12 4.901 -1.956 5.345 1.00 0.00 N ATOM 241 CZ ARG A 12 4.823 -3.248 5.191 1.00 0.00 C ATOM 242 NH1 ARG A 12 3.930 -3.756 4.386 1.00 0.00 N ATOM 243 NH2 ARG A 12 5.638 -4.033 5.839 1.00 0.00 N ATOM 0 H ARG A 12 6.263 2.420 3.496 1.00 0.00 H new ATOM 0 HA ARG A 12 3.535 2.510 4.793 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.691 0.564 4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.371 0.655 5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.790 0.635 4.986 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.598 -0.319 3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.753 -0.858 6.779 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.789 -1.777 5.640 1.00 0.00 H new ATOM 0 HE ARG A 12 5.789 -1.478 5.196 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.294 -3.142 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.869 -4.767 4.265 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.337 -3.636 6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.576 -5.044 5.718 1.00 0.00 H new ATOM 257 N LYS A 13 4.242 3.670 6.838 1.00 0.00 N ATOM 258 CA LYS A 13 4.672 4.452 8.036 1.00 0.00 C ATOM 259 C LYS A 13 5.917 5.283 7.719 1.00 0.00 C ATOM 260 O LYS A 13 6.715 5.568 8.591 1.00 0.00 O ATOM 261 CB LYS A 13 4.974 3.404 9.111 1.00 0.00 C ATOM 262 CG LYS A 13 6.267 2.664 8.762 1.00 0.00 C ATOM 263 CD LYS A 13 6.745 1.869 9.980 1.00 0.00 C ATOM 264 CE LYS A 13 7.799 2.681 10.737 1.00 0.00 C ATOM 265 NZ LYS A 13 8.501 1.687 11.598 1.00 0.00 N ATOM 0 H LYS A 13 3.233 3.610 6.702 1.00 0.00 H new ATOM 0 HA LYS A 13 3.906 5.156 8.361 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.070 3.885 10.084 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.148 2.697 9.185 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.099 1.993 7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.034 3.375 8.455 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.903 1.645 10.635 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.164 0.914 9.663 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.491 3.168 10.050 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.338 3.467 11.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.240 2.167 12.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.818 1.245 12.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.935 0.955 11.000 1.00 0.00 H new HETATM 279 N NH2 A 14 6.121 5.685 6.495 1.00 0.00 N TER 282 NH2 A 14