USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 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 Single : A 1 ASP N :NH3+ -158:sc= 1.06 (180deg=0.504) USER MOD Single : A 6 HIS : no HD1:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0378 X(o=-0.038,f=0) USER MOD Single : A 14 HIS : no HE2:sc= 0.354 K(o=0.35,f=-1.7!) USER MOD Single : A 15 GLN : amide:sc= 0.87 K(o=0.87,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -147:sc= 1.79 (180deg=-0.214) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.632 3.121 -11.919 1.00 1.00 N ATOM 2 CA ASP A 1 -2.288 3.728 -10.644 1.00 1.00 C ATOM 3 C ASP A 1 -2.939 2.972 -9.484 1.00 1.00 C ATOM 4 O ASP A 1 -2.313 2.761 -8.447 1.00 1.00 O ATOM 5 CB ASP A 1 -2.848 5.151 -10.689 1.00 1.00 C ATOM 6 CG ASP A 1 -4.371 5.242 -10.807 1.00 1.00 C ATOM 7 OD1 ASP A 1 -4.915 4.549 -11.694 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.957 6.003 -10.006 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.922 3.385 -12.632 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.652 2.086 -11.817 1.00 1.00 H new ATOM 0 H3 ASP A 1 -3.569 3.457 -12.222 1.00 1.00 H new ATOM 0 HA ASP A 1 -1.209 3.709 -10.488 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -2.536 5.677 -9.787 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.401 5.675 -11.534 1.00 1.00 H new ATOM 15 N ALA A 2 -4.188 2.586 -9.698 1.00 1.00 N ATOM 16 CA ALA A 2 -5.003 2.055 -8.619 1.00 1.00 C ATOM 17 C ALA A 2 -4.298 0.846 -8.001 1.00 1.00 C ATOM 18 O ALA A 2 -4.295 0.680 -6.782 1.00 1.00 O ATOM 19 CB ALA A 2 -6.395 1.709 -9.152 1.00 1.00 C ATOM 0 H ALA A 2 -4.656 2.630 -10.603 1.00 1.00 H new ATOM 0 HA ALA A 2 -5.131 2.799 -7.833 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -7.006 1.311 -8.342 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -6.865 2.607 -9.553 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -6.307 0.962 -9.941 1.00 1.00 H new ATOM 25 N GLU A 3 -3.718 0.031 -8.871 1.00 1.00 N ATOM 26 CA GLU A 3 -3.020 -1.163 -8.426 1.00 1.00 C ATOM 27 C GLU A 3 -1.927 -0.796 -7.420 1.00 1.00 C ATOM 28 O GLU A 3 -1.881 -1.346 -6.321 1.00 1.00 O ATOM 29 CB GLU A 3 -2.435 -1.930 -9.614 1.00 1.00 C ATOM 30 CG GLU A 3 -1.834 -3.263 -9.164 1.00 1.00 C ATOM 31 CD GLU A 3 -1.395 -4.101 -10.367 1.00 1.00 C ATOM 32 OE1 GLU A 3 -0.492 -3.626 -11.090 1.00 1.00 O ATOM 33 OE2 GLU A 3 -1.971 -5.197 -10.536 1.00 1.00 O ATOM 0 H GLU A 3 -3.717 0.174 -9.881 1.00 1.00 H new ATOM 0 HA GLU A 3 -3.738 -1.816 -7.930 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -3.214 -2.110 -10.355 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -1.668 -1.326 -10.099 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -0.979 -3.079 -8.513 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -2.567 -3.817 -8.578 1.00 1.00 H new ATOM 40 N PHE A 4 -1.075 0.132 -7.832 1.00 1.00 N ATOM 41 CA PHE A 4 0.062 0.518 -7.015 1.00 1.00 C ATOM 42 C PHE A 4 -0.396 1.141 -5.695 1.00 1.00 C ATOM 43 O PHE A 4 0.140 0.823 -4.635 1.00 1.00 O ATOM 44 CB PHE A 4 0.850 1.561 -7.811 1.00 1.00 C ATOM 45 CG PHE A 4 1.873 2.337 -6.978 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.111 1.817 -6.764 1.00 1.00 C ATOM 47 CD2 PHE A 4 1.543 3.547 -6.451 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.060 2.537 -5.991 1.00 1.00 C ATOM 49 CE2 PHE A 4 2.492 4.267 -5.678 1.00 1.00 C ATOM 50 CZ PHE A 4 3.731 3.746 -5.464 1.00 1.00 C ATOM 0 H PHE A 4 -1.150 0.627 -8.721 1.00 1.00 H new ATOM 0 HA PHE A 4 0.666 -0.358 -6.781 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.367 1.063 -8.631 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.150 2.267 -8.258 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.373 0.856 -7.182 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.560 3.960 -6.620 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.043 2.124 -5.822 1.00 1.00 H new ATOM 0 HE2 PHE A 4 2.231 5.228 -5.260 1.00 1.00 H new ATOM 0 HZ PHE A 4 4.453 4.293 -4.876 1.00 1.00 H new ATOM 60 N ARG A 5 -1.384 2.017 -5.803 1.00 1.00 N ATOM 61 CA ARG A 5 -1.896 2.715 -4.635 1.00 1.00 C ATOM 62 C ARG A 5 -2.520 1.721 -3.654 1.00 1.00 C ATOM 63 O ARG A 5 -2.448 1.913 -2.441 1.00 1.00 O ATOM 64 CB ARG A 5 -2.945 3.756 -5.032 1.00 1.00 C ATOM 65 CG ARG A 5 -2.283 5.012 -5.601 1.00 1.00 C ATOM 66 CD ARG A 5 -3.279 6.171 -5.676 1.00 1.00 C ATOM 67 NE ARG A 5 -4.238 5.944 -6.780 1.00 1.00 N ATOM 68 CZ ARG A 5 -5.517 5.586 -6.602 1.00 1.00 C ATOM 69 NH1 ARG A 5 -5.965 5.285 -5.375 1.00 1.00 N ATOM 70 NH2 ARG A 5 -6.349 5.529 -7.651 1.00 1.00 N ATOM 0 H ARG A 5 -1.844 2.260 -6.681 1.00 1.00 H new ATOM 0 HA ARG A 5 -1.058 3.223 -4.158 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.623 3.331 -5.772 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -3.548 4.020 -4.163 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -1.436 5.296 -4.976 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -1.889 4.801 -6.595 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -3.815 6.263 -4.731 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.747 7.109 -5.833 1.00 1.00 H new ATOM 0 HE ARG A 5 -3.905 6.068 -7.736 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -5.332 5.328 -4.576 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -6.939 5.013 -5.240 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -6.009 5.758 -8.585 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -7.323 5.256 -7.516 1.00 1.00 H new ATOM 84 N HIS A 6 -3.118 0.680 -4.215 1.00 1.00 N ATOM 85 CA HIS A 6 -3.741 -0.352 -3.404 1.00 1.00 C ATOM 86 C HIS A 6 -2.661 -1.154 -2.675 1.00 1.00 C ATOM 87 O HIS A 6 -2.767 -1.397 -1.474 1.00 1.00 O ATOM 88 CB HIS A 6 -4.660 -1.231 -4.254 1.00 1.00 C ATOM 89 CG HIS A 6 -5.438 -2.253 -3.462 1.00 1.00 C ATOM 90 ND1 HIS A 6 -6.019 -3.368 -4.042 1.00 1.00 N ATOM 91 CD2 HIS A 6 -5.724 -2.319 -2.130 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.626 -4.065 -3.092 1.00 1.00 C ATOM 93 NE2 HIS A 6 -6.442 -3.413 -1.908 1.00 1.00 N ATOM 0 H HIS A 6 -3.184 0.529 -5.222 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.375 0.109 -2.647 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -5.361 -0.592 -4.791 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -4.060 -1.747 -5.004 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -5.418 -1.602 -1.382 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -7.171 -4.987 -3.231 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -6.798 -3.716 -1.001 1.00 1.00 H new ATOM 101 N ASP A 7 -1.646 -1.543 -3.433 1.00 1.00 N ATOM 102 CA ASP A 7 -0.560 -2.335 -2.880 1.00 1.00 C ATOM 103 C ASP A 7 0.149 -1.529 -1.790 1.00 1.00 C ATOM 104 O ASP A 7 0.459 -2.059 -0.724 1.00 1.00 O ATOM 105 CB ASP A 7 0.471 -2.683 -3.956 1.00 1.00 C ATOM 106 CG ASP A 7 0.125 -3.902 -4.813 1.00 1.00 C ATOM 107 OD1 ASP A 7 -0.433 -4.861 -4.237 1.00 1.00 O ATOM 108 OD2 ASP A 7 0.426 -3.847 -6.025 1.00 1.00 O ATOM 0 H ASP A 7 -1.553 -1.325 -4.425 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.984 -3.254 -2.476 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.595 -1.821 -4.611 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.433 -2.858 -3.473 1.00 1.00 H new ATOM 113 N SER A 8 0.385 -0.261 -2.093 1.00 1.00 N ATOM 114 CA SER A 8 1.071 0.617 -1.161 1.00 1.00 C ATOM 115 C SER A 8 0.250 0.762 0.122 1.00 1.00 C ATOM 116 O SER A 8 0.806 0.796 1.218 1.00 1.00 O ATOM 117 CB SER A 8 1.329 1.990 -1.785 1.00 1.00 C ATOM 118 OG SER A 8 2.166 2.800 -0.965 1.00 1.00 O ATOM 0 H SER A 8 0.113 0.179 -2.972 1.00 1.00 H new ATOM 0 HA SER A 8 2.036 0.172 -0.919 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.793 1.862 -2.763 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.379 2.499 -1.947 1.00 1.00 H new ATOM 0 HG SER A 8 2.308 3.667 -1.399 1.00 1.00 H new ATOM 124 N GLY A 9 -1.060 0.845 -0.058 1.00 1.00 N ATOM 125 CA GLY A 9 -1.964 0.972 1.072 1.00 1.00 C ATOM 126 C GLY A 9 -1.872 -0.251 1.988 1.00 1.00 C ATOM 127 O GLY A 9 -1.803 -0.113 3.208 1.00 1.00 O ATOM 0 H GLY A 9 -1.517 0.827 -0.970 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.722 1.873 1.636 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.987 1.086 0.713 1.00 1.00 H new ATOM 131 N TYR A 10 -1.874 -1.419 1.363 1.00 1.00 N ATOM 132 CA TYR A 10 -1.809 -2.665 2.108 1.00 1.00 C ATOM 133 C TYR A 10 -0.467 -2.803 2.830 1.00 1.00 C ATOM 134 O TYR A 10 -0.423 -3.188 3.997 1.00 1.00 O ATOM 135 CB TYR A 10 -1.933 -3.783 1.071 1.00 1.00 C ATOM 136 CG TYR A 10 -1.508 -5.160 1.586 1.00 1.00 C ATOM 137 CD1 TYR A 10 -2.345 -5.873 2.420 1.00 1.00 C ATOM 138 CD2 TYR A 10 -0.289 -5.690 1.216 1.00 1.00 C ATOM 139 CE1 TYR A 10 -1.946 -7.168 2.906 1.00 1.00 C ATOM 140 CE2 TYR A 10 0.110 -6.986 1.701 1.00 1.00 C ATOM 141 CZ TYR A 10 -0.738 -7.661 2.522 1.00 1.00 C ATOM 142 OH TYR A 10 -0.361 -8.884 2.980 1.00 1.00 O ATOM 0 H TYR A 10 -1.920 -1.529 0.350 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.596 -2.703 2.861 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.967 -3.837 0.732 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.326 -3.528 0.203 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -3.300 -5.459 2.708 1.00 1.00 H new ATOM 0 HD2 TYR A 10 0.366 -5.133 0.563 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.591 -7.735 3.561 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.061 -7.412 1.419 1.00 1.00 H new ATOM 0 HH TYR A 10 0.524 -9.108 2.623 1.00 1.00 H new ATOM 152 N GLU A 11 0.594 -2.479 2.106 1.00 1.00 N ATOM 153 CA GLU A 11 1.938 -2.623 2.641 1.00 1.00 C ATOM 154 C GLU A 11 2.103 -1.764 3.897 1.00 1.00 C ATOM 155 O GLU A 11 2.785 -2.162 4.840 1.00 1.00 O ATOM 156 CB GLU A 11 2.988 -2.263 1.589 1.00 1.00 C ATOM 157 CG GLU A 11 3.211 -3.423 0.617 1.00 1.00 C ATOM 158 CD GLU A 11 3.934 -4.583 1.305 1.00 1.00 C ATOM 159 OE1 GLU A 11 5.145 -4.422 1.567 1.00 1.00 O ATOM 160 OE2 GLU A 11 3.258 -5.605 1.553 1.00 1.00 O ATOM 0 H GLU A 11 0.551 -2.117 1.153 1.00 1.00 H new ATOM 0 HA GLU A 11 2.090 -3.667 2.915 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.668 -1.379 1.038 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.928 -2.010 2.080 1.00 1.00 H new ATOM 0 HG2 GLU A 11 2.252 -3.766 0.229 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.796 -3.080 -0.236 1.00 1.00 H new ATOM 167 N VAL A 12 1.466 -0.603 3.869 1.00 1.00 N ATOM 168 CA VAL A 12 1.577 0.338 4.971 1.00 1.00 C ATOM 169 C VAL A 12 0.716 -0.147 6.139 1.00 1.00 C ATOM 170 O VAL A 12 1.187 -0.220 7.273 1.00 1.00 O ATOM 171 CB VAL A 12 1.205 1.745 4.497 1.00 1.00 C ATOM 172 CG1 VAL A 12 0.926 2.667 5.685 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.296 2.326 3.596 1.00 1.00 C ATOM 0 H VAL A 12 0.871 -0.292 3.101 1.00 1.00 H new ATOM 0 HA VAL A 12 2.606 0.391 5.326 1.00 1.00 H new ATOM 0 HB VAL A 12 0.290 1.670 3.909 1.00 1.00 H new ATOM 0 HG11 VAL A 12 0.664 3.660 5.321 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.099 2.266 6.271 1.00 1.00 H new ATOM 0 HG13 VAL A 12 1.816 2.733 6.311 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.007 3.326 3.273 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.234 2.380 4.149 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.426 1.686 2.723 1.00 1.00 H new ATOM 183 N HIS A 13 -0.530 -0.465 5.822 1.00 1.00 N ATOM 184 CA HIS A 13 -1.502 -0.800 6.849 1.00 1.00 C ATOM 185 C HIS A 13 -1.068 -2.080 7.567 1.00 1.00 C ATOM 186 O HIS A 13 -1.097 -2.147 8.795 1.00 1.00 O ATOM 187 CB HIS A 13 -2.908 -0.902 6.255 1.00 1.00 C ATOM 188 CG HIS A 13 -3.995 -1.107 7.282 1.00 1.00 C ATOM 189 ND1 HIS A 13 -5.260 -1.563 6.954 1.00 1.00 N ATOM 190 CD2 HIS A 13 -3.994 -0.914 8.632 1.00 1.00 C ATOM 191 CE1 HIS A 13 -5.979 -1.637 8.064 1.00 1.00 C ATOM 192 NE2 HIS A 13 -5.193 -1.234 9.103 1.00 1.00 N ATOM 0 H HIS A 13 -0.889 -0.498 4.868 1.00 1.00 H new ATOM 0 HA HIS A 13 -1.542 -0.003 7.591 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.121 0.007 5.693 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -2.932 -1.729 5.545 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.159 -0.561 9.219 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -7.007 -1.960 8.134 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -5.479 -1.186 10.081 1.00 1.00 H new ATOM 200 N HIS A 14 -0.676 -3.063 6.770 1.00 1.00 N ATOM 201 CA HIS A 14 -0.276 -4.351 7.312 1.00 1.00 C ATOM 202 C HIS A 14 1.247 -4.482 7.253 1.00 1.00 C ATOM 203 O HIS A 14 1.771 -5.399 6.622 1.00 1.00 O ATOM 204 CB HIS A 14 -0.998 -5.492 6.591 1.00 1.00 C ATOM 205 CG HIS A 14 -2.502 -5.366 6.596 1.00 1.00 C ATOM 206 ND1 HIS A 14 -3.315 -6.058 5.715 1.00 1.00 N ATOM 207 CD2 HIS A 14 -3.332 -4.624 7.385 1.00 1.00 C ATOM 208 CE1 HIS A 14 -4.575 -5.738 5.970 1.00 1.00 C ATOM 209 NE2 HIS A 14 -4.584 -4.849 7.004 1.00 1.00 N ATOM 0 H HIS A 14 -0.627 -2.994 5.754 1.00 1.00 H new ATOM 0 HA HIS A 14 -0.571 -4.416 8.359 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -0.650 -5.534 5.559 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -0.721 -6.437 7.059 1.00 1.00 H new ATOM 0 HD1 HIS A 14 -2.998 -6.704 4.992 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -3.023 -3.966 8.184 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -5.443 -6.115 5.450 1.00 1.00 H new ATOM 217 N GLN A 15 1.916 -3.552 7.919 1.00 1.00 N ATOM 218 CA GLN A 15 3.365 -3.480 7.852 1.00 1.00 C ATOM 219 C GLN A 15 3.981 -4.839 8.187 1.00 1.00 C ATOM 220 O GLN A 15 3.677 -5.423 9.227 1.00 1.00 O ATOM 221 CB GLN A 15 3.903 -2.390 8.781 1.00 1.00 C ATOM 222 CG GLN A 15 3.370 -2.570 10.204 1.00 1.00 C ATOM 223 CD GLN A 15 4.517 -2.754 11.200 1.00 1.00 C ATOM 224 OE1 GLN A 15 5.007 -1.814 11.803 1.00 1.00 O ATOM 225 NE2 GLN A 15 4.915 -4.016 11.338 1.00 1.00 N ATOM 0 H GLN A 15 1.481 -2.842 8.508 1.00 1.00 H new ATOM 0 HA GLN A 15 3.649 -3.216 6.833 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.993 -2.420 8.790 1.00 1.00 H new ATOM 0 HB3 GLN A 15 3.615 -1.409 8.402 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.775 -1.701 10.486 1.00 1.00 H new ATOM 0 HG3 GLN A 15 2.709 -3.436 10.242 1.00 1.00 H new ATOM 0 HE21 GLN A 15 4.461 -4.755 10.802 1.00 1.00 H new ATOM 0 HE22 GLN A 15 5.674 -4.244 11.980 1.00 1.00 H new ATOM 234 N LYS A 16 4.836 -5.304 7.288 1.00 1.00 N ATOM 235 CA LYS A 16 5.376 -6.649 7.395 1.00 1.00 C ATOM 236 C LYS A 16 6.692 -6.728 6.617 1.00 1.00 C ATOM 237 O LYS A 16 7.572 -7.493 7.066 1.00 1.00 O ATOM 238 CB LYS A 16 4.337 -7.681 6.952 1.00 1.00 C ATOM 239 CG LYS A 16 3.936 -7.464 5.492 1.00 1.00 C ATOM 240 CD LYS A 16 4.793 -8.319 4.555 1.00 1.00 C ATOM 241 CE LYS A 16 4.874 -7.692 3.162 1.00 1.00 C ATOM 242 NZ LYS A 16 5.816 -6.550 3.161 1.00 1.00 N ATOM 243 OXT LYS A 16 6.787 -6.021 5.590 1.00 1.00 O ATOM 0 H LYS A 16 5.168 -4.774 6.482 1.00 1.00 H new ATOM 0 HA LYS A 16 5.604 -6.887 8.434 1.00 1.00 H new ATOM 0 HB2 LYS A 16 4.741 -8.686 7.076 1.00 1.00 H new ATOM 0 HB3 LYS A 16 3.455 -7.611 7.589 1.00 1.00 H new ATOM 0 HG2 LYS A 16 2.884 -7.715 5.359 1.00 1.00 H new ATOM 0 HG3 LYS A 16 4.047 -6.411 5.233 1.00 1.00 H new ATOM 0 HD2 LYS A 16 5.796 -8.425 4.969 1.00 1.00 H new ATOM 0 HD3 LYS A 16 4.370 -9.321 4.483 1.00 1.00 H new ATOM 0 HE2 LYS A 16 5.199 -8.440 2.439 1.00 1.00 H new ATOM 0 HE3 LYS A 16 3.885 -7.356 2.850 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 5.487 -5.829 2.487 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 5.862 -6.137 4.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 6.762 -6.880 2.881 1.00 1.00 H new TER 257 LYS A 16