USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 hydrogens (0 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 15 GLN : amide:sc= 1.53 K(o=2.6,f=-6.2) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 162:sc= 1.03 (180deg=0) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -3.91! K(o=-3.9!,f=-1.8) USER MOD Single : A 1 ASP N :NH3+ 177:sc= 1.55 (180deg=1.5) USER MOD Single : A 6 HIS : no HD1:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0672 X(o=-0.067,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.651 3.245 -12.300 1.00 1.00 N ATOM 2 CA ASP A 1 -3.636 4.205 -11.831 1.00 1.00 C ATOM 3 C ASP A 1 -3.943 3.995 -10.346 1.00 1.00 C ATOM 4 O ASP A 1 -3.551 4.805 -9.508 1.00 1.00 O ATOM 5 CB ASP A 1 -4.905 3.938 -12.644 1.00 1.00 C ATOM 6 CG ASP A 1 -4.758 4.136 -14.154 1.00 1.00 C ATOM 7 OD1 ASP A 1 -3.657 4.561 -14.566 1.00 1.00 O ATOM 8 OD2 ASP A 1 -5.750 3.857 -14.861 1.00 1.00 O ATOM 0 H1 ASP A 1 -2.498 3.375 -13.320 1.00 1.00 H new ATOM 0 H2 ASP A 1 -1.755 3.392 -11.794 1.00 1.00 H new ATOM 0 H3 ASP A 1 -2.995 2.280 -12.122 1.00 1.00 H new ATOM 0 HA ASP A 1 -3.267 5.224 -11.953 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.230 2.915 -12.457 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.696 4.595 -12.282 1.00 1.00 H new ATOM 15 N ALA A 2 -4.640 2.903 -10.067 1.00 1.00 N ATOM 16 CA ALA A 2 -5.078 2.621 -8.711 1.00 1.00 C ATOM 17 C ALA A 2 -4.076 1.679 -8.042 1.00 1.00 C ATOM 18 O ALA A 2 -3.956 1.662 -6.818 1.00 1.00 O ATOM 19 CB ALA A 2 -6.493 2.041 -8.741 1.00 1.00 C ATOM 0 H ALA A 2 -4.912 2.203 -10.757 1.00 1.00 H new ATOM 0 HA ALA A 2 -5.114 3.537 -8.121 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -6.821 1.830 -7.723 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -7.172 2.761 -9.199 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -6.496 1.119 -9.322 1.00 1.00 H new ATOM 25 N GLU A 3 -3.381 0.917 -8.875 1.00 1.00 N ATOM 26 CA GLU A 3 -2.693 -0.273 -8.403 1.00 1.00 C ATOM 27 C GLU A 3 -1.570 0.112 -7.437 1.00 1.00 C ATOM 28 O GLU A 3 -1.437 -0.480 -6.367 1.00 1.00 O ATOM 29 CB GLU A 3 -2.151 -1.093 -9.575 1.00 1.00 C ATOM 30 CG GLU A 3 -3.263 -1.427 -10.571 1.00 1.00 C ATOM 31 CD GLU A 3 -3.194 -0.513 -11.797 1.00 1.00 C ATOM 32 OE1 GLU A 3 -3.284 0.717 -11.594 1.00 1.00 O ATOM 33 OE2 GLU A 3 -3.053 -1.066 -12.909 1.00 1.00 O ATOM 0 H GLU A 3 -3.280 1.101 -9.873 1.00 1.00 H new ATOM 0 HA GLU A 3 -3.409 -0.896 -7.867 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -1.362 -0.536 -10.079 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -1.703 -2.014 -9.203 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -3.176 -2.468 -10.883 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -4.234 -1.320 -10.087 1.00 1.00 H new ATOM 40 N PHE A 4 -0.791 1.101 -7.849 1.00 1.00 N ATOM 41 CA PHE A 4 0.341 1.543 -7.053 1.00 1.00 C ATOM 42 C PHE A 4 -0.105 1.964 -5.652 1.00 1.00 C ATOM 43 O PHE A 4 0.522 1.595 -4.660 1.00 1.00 O ATOM 44 CB PHE A 4 0.945 2.754 -7.768 1.00 1.00 C ATOM 45 CG PHE A 4 1.998 3.500 -6.946 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.299 3.106 -6.991 1.00 1.00 C ATOM 47 CD2 PHE A 4 1.634 4.557 -6.172 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.277 3.799 -6.228 1.00 1.00 C ATOM 49 CE2 PHE A 4 2.611 5.249 -5.410 1.00 1.00 C ATOM 50 CZ PHE A 4 3.912 4.856 -5.454 1.00 1.00 C ATOM 0 H PHE A 4 -0.921 1.609 -8.724 1.00 1.00 H new ATOM 0 HA PHE A 4 1.061 0.731 -6.948 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.396 2.423 -8.703 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.144 3.446 -8.028 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.589 2.267 -7.606 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.601 4.870 -6.137 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.310 3.486 -6.263 1.00 1.00 H new ATOM 0 HE2 PHE A 4 2.321 6.088 -4.795 1.00 1.00 H new ATOM 0 HZ PHE A 4 4.655 5.383 -4.874 1.00 1.00 H new ATOM 60 N ARG A 5 -1.186 2.730 -5.614 1.00 1.00 N ATOM 61 CA ARG A 5 -1.671 3.279 -4.359 1.00 1.00 C ATOM 62 C ARG A 5 -2.322 2.180 -3.516 1.00 1.00 C ATOM 63 O ARG A 5 -2.233 2.200 -2.290 1.00 1.00 O ATOM 64 CB ARG A 5 -2.689 4.395 -4.603 1.00 1.00 C ATOM 65 CG ARG A 5 -1.995 5.678 -5.066 1.00 1.00 C ATOM 66 CD ARG A 5 -3.018 6.770 -5.385 1.00 1.00 C ATOM 67 NE ARG A 5 -3.572 6.563 -6.741 1.00 1.00 N ATOM 68 CZ ARG A 5 -4.646 7.206 -7.220 1.00 1.00 C ATOM 69 NH1 ARG A 5 -5.295 8.091 -6.451 1.00 1.00 N ATOM 70 NH2 ARG A 5 -5.071 6.964 -8.467 1.00 1.00 N ATOM 0 H ARG A 5 -1.740 2.983 -6.432 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.816 3.693 -3.825 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.411 4.076 -5.355 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -3.248 4.589 -3.687 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -1.314 6.028 -4.290 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -1.391 5.471 -5.950 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -3.821 6.754 -4.648 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.547 7.751 -5.321 1.00 1.00 H new ATOM 0 HE ARG A 5 -3.108 5.889 -7.349 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -4.972 8.275 -5.501 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -6.112 8.580 -6.815 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -4.577 6.290 -9.052 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -5.888 7.453 -8.831 1.00 1.00 H new ATOM 84 N HIS A 6 -2.962 1.249 -4.208 1.00 1.00 N ATOM 85 CA HIS A 6 -3.636 0.150 -3.537 1.00 1.00 C ATOM 86 C HIS A 6 -2.603 -0.731 -2.831 1.00 1.00 C ATOM 87 O HIS A 6 -2.708 -0.976 -1.630 1.00 1.00 O ATOM 88 CB HIS A 6 -4.509 -0.633 -4.520 1.00 1.00 C ATOM 89 CG HIS A 6 -5.013 -1.949 -3.980 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.185 -2.062 -3.252 1.00 1.00 N ATOM 91 CD2 HIS A 6 -4.494 -3.208 -4.070 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.353 -3.334 -2.923 1.00 1.00 C ATOM 93 NE2 HIS A 6 -5.304 -4.042 -3.430 1.00 1.00 N ATOM 0 H HIS A 6 -3.028 1.233 -5.226 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.310 0.543 -2.775 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -5.363 -0.017 -4.802 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -3.937 -0.820 -5.429 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.579 -3.480 -4.576 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.176 -3.739 -2.353 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -5.165 -5.048 -3.333 1.00 1.00 H new ATOM 101 N ASP A 7 -1.628 -1.182 -3.606 1.00 1.00 N ATOM 102 CA ASP A 7 -0.626 -2.100 -3.091 1.00 1.00 C ATOM 103 C ASP A 7 0.184 -1.401 -1.997 1.00 1.00 C ATOM 104 O ASP A 7 0.570 -2.026 -1.011 1.00 1.00 O ATOM 105 CB ASP A 7 0.343 -2.533 -4.193 1.00 1.00 C ATOM 106 CG ASP A 7 -0.289 -3.338 -5.330 1.00 1.00 C ATOM 107 OD1 ASP A 7 -1.316 -3.996 -5.056 1.00 1.00 O ATOM 108 OD2 ASP A 7 0.269 -3.277 -6.447 1.00 1.00 O ATOM 0 H ASP A 7 -1.510 -0.929 -4.587 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.141 -2.977 -2.699 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.811 -1.643 -4.614 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.137 -3.129 -3.744 1.00 1.00 H new ATOM 113 N SER A 8 0.418 -0.114 -2.208 1.00 1.00 N ATOM 114 CA SER A 8 1.143 0.685 -1.235 1.00 1.00 C ATOM 115 C SER A 8 0.376 0.721 0.088 1.00 1.00 C ATOM 116 O SER A 8 0.933 0.416 1.141 1.00 1.00 O ATOM 117 CB SER A 8 1.377 2.105 -1.753 1.00 1.00 C ATOM 118 OG SER A 8 2.030 2.925 -0.787 1.00 1.00 O ATOM 0 H SER A 8 0.118 0.395 -3.039 1.00 1.00 H new ATOM 0 HA SER A 8 2.117 0.223 -1.070 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.979 2.065 -2.661 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.421 2.554 -2.023 1.00 1.00 H new ATOM 0 HG SER A 8 2.163 3.823 -1.156 1.00 1.00 H new ATOM 124 N GLY A 9 -0.891 1.098 -0.010 1.00 1.00 N ATOM 125 CA GLY A 9 -1.722 1.241 1.173 1.00 1.00 C ATOM 126 C GLY A 9 -1.824 -0.081 1.936 1.00 1.00 C ATOM 127 O GLY A 9 -1.728 -0.104 3.162 1.00 1.00 O ATOM 0 H GLY A 9 -1.362 1.309 -0.890 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.305 2.009 1.824 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.718 1.575 0.883 1.00 1.00 H new ATOM 131 N TYR A 10 -2.016 -1.151 1.178 1.00 1.00 N ATOM 132 CA TYR A 10 -2.118 -2.476 1.766 1.00 1.00 C ATOM 133 C TYR A 10 -0.893 -2.789 2.627 1.00 1.00 C ATOM 134 O TYR A 10 -1.028 -3.190 3.782 1.00 1.00 O ATOM 135 CB TYR A 10 -2.165 -3.456 0.592 1.00 1.00 C ATOM 136 CG TYR A 10 -2.774 -4.815 0.940 1.00 1.00 C ATOM 137 CD1 TYR A 10 -1.983 -5.806 1.486 1.00 1.00 C ATOM 138 CD2 TYR A 10 -4.113 -5.052 0.707 1.00 1.00 C ATOM 139 CE1 TYR A 10 -2.556 -7.086 1.814 1.00 1.00 C ATOM 140 CE2 TYR A 10 -4.686 -6.332 1.035 1.00 1.00 C ATOM 141 CZ TYR A 10 -3.879 -7.285 1.572 1.00 1.00 C ATOM 142 OH TYR A 10 -4.420 -8.494 1.882 1.00 1.00 O ATOM 0 H TYR A 10 -2.104 -1.127 0.162 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.999 -2.546 2.404 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.740 -3.009 -0.219 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.152 -3.608 0.218 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.934 -5.621 1.667 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -4.732 -4.277 0.278 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -1.949 -7.870 2.242 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -5.733 -6.530 0.858 1.00 1.00 H new ATOM 0 HH TYR A 10 -5.374 -8.493 1.657 1.00 1.00 H new ATOM 152 N GLU A 11 0.275 -2.594 2.032 1.00 1.00 N ATOM 153 CA GLU A 11 1.520 -2.942 2.695 1.00 1.00 C ATOM 154 C GLU A 11 1.750 -2.033 3.904 1.00 1.00 C ATOM 155 O GLU A 11 2.212 -2.489 4.949 1.00 1.00 O ATOM 156 CB GLU A 11 2.698 -2.868 1.722 1.00 1.00 C ATOM 157 CG GLU A 11 3.070 -4.258 1.203 1.00 1.00 C ATOM 158 CD GLU A 11 3.748 -5.088 2.295 1.00 1.00 C ATOM 159 OE1 GLU A 11 4.988 -4.974 2.406 1.00 1.00 O ATOM 160 OE2 GLU A 11 3.012 -5.817 2.994 1.00 1.00 O ATOM 0 H GLU A 11 0.385 -2.199 1.098 1.00 1.00 H new ATOM 0 HA GLU A 11 1.446 -3.971 3.048 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.442 -2.220 0.884 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.558 -2.420 2.220 1.00 1.00 H new ATOM 0 HG2 GLU A 11 2.174 -4.772 0.854 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.737 -4.164 0.346 1.00 1.00 H new ATOM 167 N VAL A 12 1.416 -0.764 3.723 1.00 1.00 N ATOM 168 CA VAL A 12 1.659 0.229 4.755 1.00 1.00 C ATOM 169 C VAL A 12 0.892 -0.159 6.021 1.00 1.00 C ATOM 170 O VAL A 12 1.406 -0.020 7.130 1.00 1.00 O ATOM 171 CB VAL A 12 1.294 1.622 4.238 1.00 1.00 C ATOM 172 CG1 VAL A 12 1.007 2.579 5.397 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.394 2.175 3.329 1.00 1.00 C ATOM 0 H VAL A 12 0.979 -0.400 2.876 1.00 1.00 H new ATOM 0 HA VAL A 12 2.718 0.260 5.013 1.00 1.00 H new ATOM 0 HB VAL A 12 0.384 1.532 3.645 1.00 1.00 H new ATOM 0 HG11 VAL A 12 0.750 3.562 5.002 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.174 2.196 5.987 1.00 1.00 H new ATOM 0 HG13 VAL A 12 1.892 2.661 6.028 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.110 3.166 2.975 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.328 2.243 3.888 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.529 1.510 2.476 1.00 1.00 H new ATOM 183 N HIS A 13 -0.326 -0.638 5.812 1.00 1.00 N ATOM 184 CA HIS A 13 -1.183 -1.012 6.924 1.00 1.00 C ATOM 185 C HIS A 13 -0.696 -2.331 7.527 1.00 1.00 C ATOM 186 O HIS A 13 -0.646 -2.480 8.747 1.00 1.00 O ATOM 187 CB HIS A 13 -2.648 -1.065 6.487 1.00 1.00 C ATOM 188 CG HIS A 13 -3.296 0.292 6.345 1.00 1.00 C ATOM 189 ND1 HIS A 13 -3.228 1.262 7.330 1.00 1.00 N ATOM 190 CD2 HIS A 13 -4.024 0.829 5.324 1.00 1.00 C ATOM 191 CE1 HIS A 13 -3.889 2.331 6.910 1.00 1.00 C ATOM 192 NE2 HIS A 13 -4.382 2.061 5.667 1.00 1.00 N ATOM 0 H HIS A 13 -0.739 -0.775 4.890 1.00 1.00 H new ATOM 0 HA HIS A 13 -1.124 -0.253 7.704 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -2.713 -1.589 5.533 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -3.212 -1.651 7.212 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -4.268 0.336 4.395 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -4.015 3.254 7.456 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -4.934 2.700 5.095 1.00 1.00 H new ATOM 200 N HIS A 14 -0.349 -3.256 6.643 1.00 1.00 N ATOM 201 CA HIS A 14 -0.087 -4.624 7.056 1.00 1.00 C ATOM 202 C HIS A 14 1.227 -4.682 7.838 1.00 1.00 C ATOM 203 O HIS A 14 1.390 -5.520 8.724 1.00 1.00 O ATOM 204 CB HIS A 14 -0.101 -5.567 5.851 1.00 1.00 C ATOM 205 CG HIS A 14 -1.486 -5.952 5.388 1.00 1.00 C ATOM 206 ND1 HIS A 14 -1.831 -7.249 5.050 1.00 1.00 N ATOM 207 CD2 HIS A 14 -2.609 -5.197 5.213 1.00 1.00 C ATOM 208 CE1 HIS A 14 -3.105 -7.262 4.688 1.00 1.00 C ATOM 209 NE2 HIS A 14 -3.585 -5.989 4.789 1.00 1.00 N ATOM 0 H HIS A 14 -0.243 -3.084 5.643 1.00 1.00 H new ATOM 0 HA HIS A 14 -0.881 -4.965 7.721 1.00 1.00 H new ATOM 0 HB2 HIS A 14 0.428 -5.092 5.025 1.00 1.00 H new ATOM 0 HB3 HIS A 14 0.451 -6.472 6.105 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -2.690 -4.135 5.390 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -3.665 -8.128 4.369 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -4.538 -5.695 4.574 1.00 1.00 H new ATOM 217 N GLN A 15 2.131 -3.781 7.482 1.00 1.00 N ATOM 218 CA GLN A 15 3.485 -3.832 8.006 1.00 1.00 C ATOM 219 C GLN A 15 3.554 -3.136 9.367 1.00 1.00 C ATOM 220 O GLN A 15 4.466 -2.352 9.622 1.00 1.00 O ATOM 221 CB GLN A 15 4.478 -3.210 7.022 1.00 1.00 C ATOM 222 CG GLN A 15 4.646 -4.092 5.783 1.00 1.00 C ATOM 223 CD GLN A 15 5.571 -5.275 6.074 1.00 1.00 C ATOM 224 OE1 GLN A 15 5.963 -5.527 7.202 1.00 1.00 O ATOM 225 NE2 GLN A 15 5.897 -5.985 4.997 1.00 1.00 N ATOM 0 H GLN A 15 1.952 -3.011 6.837 1.00 1.00 H new ATOM 0 HA GLN A 15 3.763 -4.878 8.139 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.130 -2.221 6.724 1.00 1.00 H new ATOM 0 HB3 GLN A 15 5.443 -3.075 7.510 1.00 1.00 H new ATOM 0 HG2 GLN A 15 3.672 -4.458 5.458 1.00 1.00 H new ATOM 0 HG3 GLN A 15 5.053 -3.500 4.963 1.00 1.00 H new ATOM 0 HE21 GLN A 15 5.534 -5.719 4.082 1.00 1.00 H new ATOM 0 HE22 GLN A 15 6.510 -6.795 5.087 1.00 1.00 H new ATOM 234 N LYS A 16 2.577 -3.448 10.206 1.00 1.00 N ATOM 235 CA LYS A 16 2.611 -3.012 11.591 1.00 1.00 C ATOM 236 C LYS A 16 2.415 -1.495 11.648 1.00 1.00 C ATOM 237 O LYS A 16 3.444 -0.793 11.751 1.00 1.00 O ATOM 238 CB LYS A 16 3.894 -3.492 12.273 1.00 1.00 C ATOM 239 CG LYS A 16 3.964 -5.020 12.295 1.00 1.00 C ATOM 240 CD LYS A 16 5.326 -5.514 11.803 1.00 1.00 C ATOM 241 CE LYS A 16 5.520 -5.198 10.319 1.00 1.00 C ATOM 242 NZ LYS A 16 6.824 -5.713 9.845 1.00 1.00 N ATOM 243 OXT LYS A 16 1.240 -1.072 11.588 1.00 1.00 O ATOM 0 H LYS A 16 1.756 -3.998 9.952 1.00 1.00 H new ATOM 0 HA LYS A 16 1.792 -3.462 12.152 1.00 1.00 H new ATOM 0 HB2 LYS A 16 4.761 -3.092 11.747 1.00 1.00 H new ATOM 0 HB3 LYS A 16 3.934 -3.108 13.292 1.00 1.00 H new ATOM 0 HG2 LYS A 16 3.787 -5.381 13.308 1.00 1.00 H new ATOM 0 HG3 LYS A 16 3.175 -5.433 11.667 1.00 1.00 H new ATOM 0 HD2 LYS A 16 6.119 -5.045 12.385 1.00 1.00 H new ATOM 0 HD3 LYS A 16 5.407 -6.589 11.963 1.00 1.00 H new ATOM 0 HE2 LYS A 16 4.713 -5.644 9.738 1.00 1.00 H new ATOM 0 HE3 LYS A 16 5.469 -4.121 10.161 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 6.818 -5.770 8.807 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 7.583 -5.072 10.152 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 6.989 -6.660 10.243 1.00 1.00 H new TER 257 LYS A 16