USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 hydrogens (5 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 Set 1.1: A 10 TYR OH : rot 17:sc= 1.23 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=1.2,f=1.2) USER MOD Single : A 6 HIS : no HD1:sc= -0.0831 X(o=-0.083,f=-0.043) USER MOD Single : A 8 SER OG : rot -59:sc= 0.599 USER MOD Single : A 13 HIS : no HD1:sc= -0.0663 K(o=-0.066,f=-1.7) USER MOD Single : A 15 GLN : amide:sc= 0.977 K(o=0.98,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= -1.17! (180deg=-1.17!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.864 10.677 -2.017 1.00 1.00 C HETATM 2 O ACE A 0 -0.417 10.498 -3.148 1.00 1.00 O HETATM 3 CH3 ACE A 0 -0.218 11.651 -1.093 1.00 1.00 C HETATM 0 H1 ACE A 0 -0.937 12.423 -0.817 1.00 1.00 H new HETATM 0 H2 ACE A 0 0.120 11.132 -0.196 1.00 1.00 H new HETATM 0 H3 ACE A 0 0.636 12.111 -1.589 1.00 1.00 H new ATOM 7 N ASP A 1 -1.921 10.051 -1.521 1.00 1.00 N ATOM 8 CA ASP A 1 -2.642 9.062 -2.305 1.00 1.00 C ATOM 9 C ASP A 1 -4.097 8.952 -1.845 1.00 1.00 C ATOM 10 O ASP A 1 -4.593 9.820 -1.129 1.00 1.00 O ATOM 11 CB ASP A 1 -1.938 7.728 -2.052 1.00 1.00 C ATOM 12 CG ASP A 1 -1.893 6.783 -3.254 1.00 1.00 C ATOM 13 OD1 ASP A 1 -2.935 6.143 -3.511 1.00 1.00 O ATOM 14 OD2 ASP A 1 -0.817 6.721 -3.888 1.00 1.00 O ATOM 0 H ASP A 1 -2.296 10.209 -0.586 1.00 1.00 H new ATOM 0 HA ASP A 1 -2.648 9.338 -3.359 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -0.917 7.929 -1.728 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.439 7.220 -1.228 1.00 1.00 H new ATOM 19 N ALA A 2 -4.740 7.876 -2.275 1.00 1.00 N ATOM 20 CA ALA A 2 -6.128 7.640 -1.914 1.00 1.00 C ATOM 21 C ALA A 2 -6.224 7.399 -0.406 1.00 1.00 C ATOM 22 O ALA A 2 -5.372 6.728 0.175 1.00 1.00 O ATOM 23 CB ALA A 2 -6.674 6.465 -2.728 1.00 1.00 C ATOM 0 H ALA A 2 -4.326 7.158 -2.870 1.00 1.00 H new ATOM 0 HA ALA A 2 -6.739 8.511 -2.148 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -7.715 6.288 -2.458 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -6.610 6.698 -3.791 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -6.087 5.572 -2.516 1.00 1.00 H new ATOM 29 N GLU A 3 -7.268 7.960 0.185 1.00 1.00 N ATOM 30 CA GLU A 3 -7.483 7.820 1.615 1.00 1.00 C ATOM 31 C GLU A 3 -7.916 6.391 1.949 1.00 1.00 C ATOM 32 O GLU A 3 -7.944 6.003 3.116 1.00 1.00 O ATOM 33 CB GLU A 3 -8.511 8.836 2.117 1.00 1.00 C ATOM 34 CG GLU A 3 -7.917 10.245 2.155 1.00 1.00 C ATOM 35 CD GLU A 3 -7.122 10.471 3.442 1.00 1.00 C ATOM 36 OE1 GLU A 3 -5.974 9.979 3.494 1.00 1.00 O ATOM 37 OE2 GLU A 3 -7.680 11.130 4.345 1.00 1.00 O ATOM 0 H GLU A 3 -7.975 8.513 -0.300 1.00 1.00 H new ATOM 0 HA GLU A 3 -6.542 8.022 2.126 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -9.386 8.824 1.467 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -8.850 8.553 3.114 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -7.268 10.393 1.292 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -8.716 10.982 2.083 1.00 1.00 H new ATOM 44 N PHE A 4 -8.244 5.646 0.903 1.00 1.00 N ATOM 45 CA PHE A 4 -8.675 4.269 1.071 1.00 1.00 C ATOM 46 C PHE A 4 -7.882 3.331 0.158 1.00 1.00 C ATOM 47 O PHE A 4 -7.786 3.565 -1.046 1.00 1.00 O ATOM 48 CB PHE A 4 -10.153 4.212 0.680 1.00 1.00 C ATOM 49 CG PHE A 4 -11.065 5.058 1.570 1.00 1.00 C ATOM 50 CD1 PHE A 4 -11.295 4.686 2.858 1.00 1.00 C ATOM 51 CD2 PHE A 4 -11.646 6.183 1.074 1.00 1.00 C ATOM 52 CE1 PHE A 4 -12.142 5.471 3.684 1.00 1.00 C ATOM 53 CE2 PHE A 4 -12.492 6.969 1.900 1.00 1.00 C ATOM 54 CZ PHE A 4 -12.723 6.596 3.187 1.00 1.00 C ATOM 0 H PHE A 4 -8.220 5.970 -0.064 1.00 1.00 H new ATOM 0 HA PHE A 4 -8.514 3.952 2.101 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -10.258 4.546 -0.352 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -10.488 3.175 0.715 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -10.833 3.793 3.253 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -11.464 6.479 0.051 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -12.325 5.175 4.706 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -12.952 7.863 1.506 1.00 1.00 H new ATOM 0 HZ PHE A 4 -13.368 7.193 3.815 1.00 1.00 H new ATOM 64 N ARG A 5 -7.333 2.290 0.766 1.00 1.00 N ATOM 65 CA ARG A 5 -6.524 1.334 0.029 1.00 1.00 C ATOM 66 C ARG A 5 -6.728 -0.076 0.587 1.00 1.00 C ATOM 67 O ARG A 5 -7.307 -0.245 1.659 1.00 1.00 O ATOM 68 CB ARG A 5 -5.039 1.695 0.106 1.00 1.00 C ATOM 69 CG ARG A 5 -4.752 3.000 -0.640 1.00 1.00 C ATOM 70 CD ARG A 5 -3.248 3.272 -0.711 1.00 1.00 C ATOM 71 NE ARG A 5 -2.888 3.775 -2.055 1.00 1.00 N ATOM 72 CZ ARG A 5 -2.487 2.993 -3.067 1.00 1.00 C ATOM 73 NH1 ARG A 5 -2.310 1.679 -2.869 1.00 1.00 N ATOM 74 NH2 ARG A 5 -2.263 3.525 -4.276 1.00 1.00 N ATOM 0 H ARG A 5 -7.432 2.087 1.761 1.00 1.00 H new ATOM 0 HA ARG A 5 -6.841 1.365 -1.013 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -4.739 1.795 1.149 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -4.443 0.889 -0.321 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -5.163 2.945 -1.648 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -5.252 3.828 -0.137 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.966 4.002 0.047 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.694 2.358 -0.495 1.00 1.00 H new ATOM 0 HE ARG A 5 -2.949 4.779 -2.222 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -2.481 1.274 -1.948 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -2.005 1.084 -3.639 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -2.398 4.525 -4.426 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -1.958 2.930 -5.046 1.00 1.00 H new ATOM 88 N HIS A 6 -6.241 -1.052 -0.166 1.00 1.00 N ATOM 89 CA HIS A 6 -6.321 -2.438 0.263 1.00 1.00 C ATOM 90 C HIS A 6 -5.099 -2.782 1.117 1.00 1.00 C ATOM 91 O HIS A 6 -5.050 -3.843 1.737 1.00 1.00 O ATOM 92 CB HIS A 6 -6.485 -3.369 -0.940 1.00 1.00 C ATOM 93 CG HIS A 6 -5.344 -3.305 -1.927 1.00 1.00 C ATOM 94 ND1 HIS A 6 -5.434 -2.634 -3.134 1.00 1.00 N ATOM 95 CD2 HIS A 6 -4.088 -3.834 -1.872 1.00 1.00 C ATOM 96 CE1 HIS A 6 -4.278 -2.760 -3.770 1.00 1.00 C ATOM 97 NE2 HIS A 6 -3.445 -3.505 -2.986 1.00 1.00 N ATOM 0 H HIS A 6 -5.790 -0.910 -1.070 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.206 -2.581 0.883 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.585 -4.394 -0.582 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -7.412 -3.119 -1.456 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.685 -4.421 -1.060 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -4.037 -2.346 -4.738 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -2.487 -3.766 -3.218 1.00 1.00 H new ATOM 105 N ASP A 7 -4.143 -1.865 1.122 1.00 1.00 N ATOM 106 CA ASP A 7 -2.923 -2.060 1.887 1.00 1.00 C ATOM 107 C ASP A 7 -3.237 -1.935 3.379 1.00 1.00 C ATOM 108 O ASP A 7 -3.360 -0.828 3.901 1.00 1.00 O ATOM 109 CB ASP A 7 -1.877 -1.001 1.534 1.00 1.00 C ATOM 110 CG ASP A 7 -1.526 -0.910 0.048 1.00 1.00 C ATOM 111 OD1 ASP A 7 -0.807 -1.817 -0.423 1.00 1.00 O ATOM 112 OD2 ASP A 7 -1.985 0.066 -0.584 1.00 1.00 O ATOM 0 H ASP A 7 -4.188 -0.985 0.608 1.00 1.00 H new ATOM 0 HA ASP A 7 -2.530 -3.049 1.650 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -2.240 -0.028 1.867 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -0.966 -1.210 2.095 1.00 1.00 H new ATOM 117 N SER A 8 -3.358 -3.086 4.025 1.00 1.00 N ATOM 118 CA SER A 8 -3.670 -3.119 5.443 1.00 1.00 C ATOM 119 C SER A 8 -2.393 -2.935 6.265 1.00 1.00 C ATOM 120 O SER A 8 -2.044 -3.790 7.077 1.00 1.00 O ATOM 121 CB SER A 8 -4.362 -4.430 5.824 1.00 1.00 C ATOM 122 OG SER A 8 -4.624 -4.508 7.223 1.00 1.00 O ATOM 0 H SER A 8 -3.245 -4.003 3.592 1.00 1.00 H new ATOM 0 HA SER A 8 -4.356 -2.300 5.661 1.00 1.00 H new ATOM 0 HB2 SER A 8 -5.299 -4.519 5.274 1.00 1.00 H new ATOM 0 HB3 SER A 8 -3.736 -5.271 5.525 1.00 1.00 H new ATOM 0 HG SER A 8 -3.781 -4.443 7.718 1.00 1.00 H new ATOM 128 N GLY A 9 -1.729 -1.813 6.024 1.00 1.00 N ATOM 129 CA GLY A 9 -0.485 -1.518 6.713 1.00 1.00 C ATOM 130 C GLY A 9 0.332 -0.475 5.947 1.00 1.00 C ATOM 131 O GLY A 9 1.536 -0.642 5.756 1.00 1.00 O ATOM 0 H GLY A 9 -2.030 -1.098 5.361 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.699 -1.152 7.717 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.099 -2.432 6.825 1.00 1.00 H new ATOM 135 N TYR A 10 -0.355 0.577 5.528 1.00 1.00 N ATOM 136 CA TYR A 10 0.287 1.638 4.771 1.00 1.00 C ATOM 137 C TYR A 10 -0.376 2.989 5.048 1.00 1.00 C ATOM 138 O TYR A 10 -1.602 3.094 5.048 1.00 1.00 O ATOM 139 CB TYR A 10 0.093 1.280 3.296 1.00 1.00 C ATOM 140 CG TYR A 10 0.943 2.115 2.336 1.00 1.00 C ATOM 141 CD1 TYR A 10 0.449 3.300 1.829 1.00 1.00 C ATOM 142 CD2 TYR A 10 2.204 1.683 1.977 1.00 1.00 C ATOM 143 CE1 TYR A 10 1.249 4.086 0.926 1.00 1.00 C ATOM 144 CE2 TYR A 10 3.004 2.469 1.074 1.00 1.00 C ATOM 145 CZ TYR A 10 2.487 3.631 0.593 1.00 1.00 C ATOM 146 OH TYR A 10 3.243 4.373 -0.261 1.00 1.00 O ATOM 0 H TYR A 10 -1.351 0.718 5.698 1.00 1.00 H new ATOM 0 HA TYR A 10 1.338 1.723 5.046 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.332 0.226 3.154 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.958 1.406 3.037 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.538 3.638 2.110 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.590 0.756 2.373 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.875 5.015 0.522 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.992 2.143 0.785 1.00 1.00 H new ATOM 0 HH TYR A 10 2.881 5.282 -0.312 1.00 1.00 H new ATOM 156 N GLU A 11 0.463 3.988 5.276 1.00 1.00 N ATOM 157 CA GLU A 11 -0.027 5.320 5.590 1.00 1.00 C ATOM 158 C GLU A 11 -0.039 6.191 4.333 1.00 1.00 C ATOM 159 O GLU A 11 0.797 6.020 3.446 1.00 1.00 O ATOM 160 CB GLU A 11 0.810 5.965 6.696 1.00 1.00 C ATOM 161 CG GLU A 11 -0.030 6.202 7.953 1.00 1.00 C ATOM 162 CD GLU A 11 -0.979 7.387 7.762 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.886 7.257 6.911 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.776 8.396 8.471 1.00 1.00 O ATOM 0 H GLU A 11 1.479 3.902 5.250 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.049 5.233 5.957 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.658 5.323 6.937 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.218 6.912 6.343 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.604 5.305 8.186 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.626 6.390 8.803 1.00 1.00 H new ATOM 171 N VAL A 12 -0.995 7.107 4.295 1.00 1.00 N ATOM 172 CA VAL A 12 -1.182 7.947 3.124 1.00 1.00 C ATOM 173 C VAL A 12 -0.201 9.120 3.181 1.00 1.00 C ATOM 174 O VAL A 12 -0.614 10.273 3.291 1.00 1.00 O ATOM 175 CB VAL A 12 -2.642 8.392 3.027 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.926 9.050 1.676 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.591 7.218 3.276 1.00 1.00 C ATOM 0 H VAL A 12 -1.649 7.286 5.057 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.966 7.387 2.214 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.818 9.135 3.805 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.971 9.357 1.633 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.286 9.924 1.555 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.724 8.339 0.875 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.623 7.562 3.201 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -3.412 6.442 2.532 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.415 6.813 4.272 1.00 1.00 H new ATOM 187 N HIS A 13 1.078 8.784 3.104 1.00 1.00 N ATOM 188 CA HIS A 13 2.118 9.799 3.090 1.00 1.00 C ATOM 189 C HIS A 13 2.954 9.659 1.816 1.00 1.00 C ATOM 190 O HIS A 13 3.301 10.656 1.184 1.00 1.00 O ATOM 191 CB HIS A 13 2.963 9.729 4.364 1.00 1.00 C ATOM 192 CG HIS A 13 2.222 10.137 5.615 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.649 11.164 6.439 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.078 9.646 6.173 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.794 11.276 7.444 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.821 10.334 7.279 1.00 1.00 N ATOM 0 H HIS A 13 1.418 7.824 3.051 1.00 1.00 H new ATOM 0 HA HIS A 13 1.664 10.790 3.079 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.331 8.711 4.488 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.836 10.371 4.245 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.482 8.835 5.781 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.856 11.989 8.253 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.028 10.183 7.902 1.00 1.00 H new ATOM 204 N HIS A 14 3.254 8.414 1.477 1.00 1.00 N ATOM 205 CA HIS A 14 4.037 8.130 0.287 1.00 1.00 C ATOM 206 C HIS A 14 3.106 7.707 -0.851 1.00 1.00 C ATOM 207 O HIS A 14 2.240 6.853 -0.665 1.00 1.00 O ATOM 208 CB HIS A 14 5.121 7.092 0.584 1.00 1.00 C ATOM 209 CG HIS A 14 6.012 6.780 -0.595 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.744 7.749 -1.258 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.282 5.598 -1.220 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.420 7.165 -2.237 1.00 1.00 C ATOM 213 NE2 HIS A 14 7.131 5.832 -2.212 1.00 1.00 N ATOM 0 H HIS A 14 2.969 7.590 2.006 1.00 1.00 H new ATOM 0 HA HIS A 14 4.558 9.032 -0.033 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.738 7.451 1.408 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.645 6.171 0.921 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.874 4.635 -0.952 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.083 7.658 -2.932 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.506 5.131 -2.851 1.00 1.00 H new ATOM 221 N GLN A 15 3.317 8.322 -2.006 1.00 1.00 N ATOM 222 CA GLN A 15 2.499 8.029 -3.170 1.00 1.00 C ATOM 223 C GLN A 15 2.835 6.640 -3.718 1.00 1.00 C ATOM 224 O GLN A 15 3.997 6.238 -3.729 1.00 1.00 O ATOM 225 CB GLN A 15 2.676 9.100 -4.248 1.00 1.00 C ATOM 226 CG GLN A 15 1.620 8.953 -5.346 1.00 1.00 C ATOM 227 CD GLN A 15 1.530 10.223 -6.194 1.00 1.00 C ATOM 228 OE1 GLN A 15 2.101 10.325 -7.268 1.00 1.00 O ATOM 229 NE2 GLN A 15 0.784 11.183 -5.655 1.00 1.00 N ATOM 0 H GLN A 15 4.043 9.022 -2.160 1.00 1.00 H new ATOM 0 HA GLN A 15 1.452 8.036 -2.866 1.00 1.00 H new ATOM 0 HB2 GLN A 15 2.602 10.090 -3.798 1.00 1.00 H new ATOM 0 HB3 GLN A 15 3.672 9.021 -4.684 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.868 8.103 -5.982 1.00 1.00 H new ATOM 0 HG3 GLN A 15 0.650 8.742 -4.896 1.00 1.00 H new ATOM 0 HE21 GLN A 15 0.333 11.033 -4.752 1.00 1.00 H new ATOM 0 HE22 GLN A 15 0.662 12.070 -6.144 1.00 1.00 H new ATOM 238 N LYS A 16 1.796 5.946 -4.158 1.00 1.00 N ATOM 239 CA LYS A 16 1.964 4.605 -4.694 1.00 1.00 C ATOM 240 C LYS A 16 1.219 4.496 -6.025 1.00 1.00 C ATOM 241 O LYS A 16 1.679 3.821 -6.945 1.00 1.00 O ATOM 242 CB LYS A 16 1.537 3.559 -3.662 1.00 1.00 C ATOM 243 CG LYS A 16 2.096 2.180 -4.017 1.00 1.00 C ATOM 244 CD LYS A 16 1.456 1.090 -3.154 1.00 1.00 C ATOM 245 CE LYS A 16 1.673 1.371 -1.666 1.00 1.00 C ATOM 246 NZ LYS A 16 0.966 0.366 -0.840 1.00 1.00 N ATOM 0 H LYS A 16 0.835 6.287 -4.155 1.00 1.00 H new ATOM 0 HA LYS A 16 3.016 4.405 -4.900 1.00 1.00 H new ATOM 0 HB2 LYS A 16 1.888 3.854 -2.673 1.00 1.00 H new ATOM 0 HB3 LYS A 16 0.449 3.513 -3.614 1.00 1.00 H new ATOM 0 HG2 LYS A 16 1.912 1.969 -5.071 1.00 1.00 H new ATOM 0 HG3 LYS A 16 3.177 2.174 -3.874 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.388 1.034 -3.365 1.00 1.00 H new ATOM 0 HD3 LYS A 16 1.883 0.120 -3.411 1.00 1.00 H new ATOM 0 HE2 LYS A 16 2.739 1.353 -1.438 1.00 1.00 H new ATOM 0 HE3 LYS A 16 1.312 2.370 -1.422 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 1.124 0.571 0.167 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.053 0.403 -1.045 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 1.330 -0.583 -1.061 1.00 1.00 H new HETATM 260 N NH2 A 17 0.079 5.169 -6.087 1.00 1.00 N TER 263 NH2 A 17