USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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 -165:sc= 0.871 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=0.87,f=0.82) USER MOD Single : A 6 HIS : no HD1:sc= 0.224 K(o=0.22,f=-1.4!) USER MOD Single : A 8 SER OG : rot -72:sc= 0.091 USER MOD Single : A 13 HIS : no HD1:sc= -0.961 K(o=-0.96,f=-0.14) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= 1.62 (180deg=0.587!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.323 -9.686 -6.657 1.00 1.00 C HETATM 2 O ACE A 0 -1.284 -10.351 -7.038 1.00 1.00 O HETATM 3 CH3 ACE A 0 1.022 -10.311 -6.516 1.00 1.00 C HETATM 0 H1 ACE A 0 1.730 -9.801 -7.169 1.00 1.00 H new HETATM 0 H2 ACE A 0 1.356 -10.226 -5.482 1.00 1.00 H new HETATM 0 H3 ACE A 0 0.965 -11.363 -6.794 1.00 1.00 H new ATOM 7 N ASP A 1 -0.378 -8.399 -6.345 1.00 1.00 N ATOM 8 CA ASP A 1 -1.626 -7.661 -6.430 1.00 1.00 C ATOM 9 C ASP A 1 -1.369 -6.177 -6.700 1.00 1.00 C ATOM 10 O ASP A 1 -0.227 -5.769 -6.908 1.00 1.00 O ATOM 11 CB ASP A 1 -2.297 -7.808 -5.063 1.00 1.00 C ATOM 12 CG ASP A 1 -3.822 -7.928 -5.100 1.00 1.00 C ATOM 13 OD1 ASP A 1 -4.460 -6.922 -5.479 1.00 1.00 O ATOM 14 OD2 ASP A 1 -4.314 -9.022 -4.749 1.00 1.00 O ATOM 0 H ASP A 1 0.422 -7.849 -6.033 1.00 1.00 H new ATOM 0 HA ASP A 1 -2.243 -8.044 -7.243 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.890 -8.690 -4.568 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.030 -6.947 -4.450 1.00 1.00 H new ATOM 19 N ALA A 2 -2.450 -5.410 -6.689 1.00 1.00 N ATOM 20 CA ALA A 2 -2.361 -3.988 -6.971 1.00 1.00 C ATOM 21 C ALA A 2 -2.378 -3.209 -5.654 1.00 1.00 C ATOM 22 O ALA A 2 -2.869 -3.706 -4.641 1.00 1.00 O ATOM 23 CB ALA A 2 -3.502 -3.580 -7.904 1.00 1.00 C ATOM 0 H ALA A 2 -3.392 -5.747 -6.489 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.425 -3.756 -7.479 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -3.435 -2.513 -8.116 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.428 -4.140 -8.836 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -4.458 -3.796 -7.426 1.00 1.00 H new ATOM 29 N GLU A 3 -1.835 -2.002 -5.710 1.00 1.00 N ATOM 30 CA GLU A 3 -1.790 -1.147 -4.536 1.00 1.00 C ATOM 31 C GLU A 3 -3.154 -0.495 -4.301 1.00 1.00 C ATOM 32 O GLU A 3 -3.296 0.361 -3.430 1.00 1.00 O ATOM 33 CB GLU A 3 -0.693 -0.088 -4.671 1.00 1.00 C ATOM 34 CG GLU A 3 0.689 -0.739 -4.749 1.00 1.00 C ATOM 35 CD GLU A 3 1.797 0.312 -4.649 1.00 1.00 C ATOM 36 OE1 GLU A 3 1.937 1.083 -5.623 1.00 1.00 O ATOM 37 OE2 GLU A 3 2.477 0.321 -3.601 1.00 1.00 O ATOM 0 H GLU A 3 -1.423 -1.596 -6.550 1.00 1.00 H new ATOM 0 HA GLU A 3 -1.550 -1.764 -3.670 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.868 0.511 -5.565 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -0.732 0.592 -3.820 1.00 1.00 H new ATOM 0 HG2 GLU A 3 0.799 -1.466 -3.944 1.00 1.00 H new ATOM 0 HG3 GLU A 3 0.785 -1.286 -5.687 1.00 1.00 H new ATOM 44 N PHE A 4 -4.124 -0.925 -5.095 1.00 1.00 N ATOM 45 CA PHE A 4 -5.474 -0.399 -4.981 1.00 1.00 C ATOM 46 C PHE A 4 -6.231 -1.076 -3.837 1.00 1.00 C ATOM 47 O PHE A 4 -7.381 -0.735 -3.561 1.00 1.00 O ATOM 48 CB PHE A 4 -6.186 -0.705 -6.300 1.00 1.00 C ATOM 49 CG PHE A 4 -7.286 0.296 -6.660 1.00 1.00 C ATOM 50 CD1 PHE A 4 -8.561 0.088 -6.234 1.00 1.00 C ATOM 51 CD2 PHE A 4 -6.988 1.394 -7.405 1.00 1.00 C ATOM 52 CE1 PHE A 4 -9.581 1.018 -6.568 1.00 1.00 C ATOM 53 CE2 PHE A 4 -8.008 2.324 -7.739 1.00 1.00 C ATOM 54 CZ PHE A 4 -9.284 2.116 -7.314 1.00 1.00 C ATOM 0 H PHE A 4 -4.002 -1.632 -5.820 1.00 1.00 H new ATOM 0 HA PHE A 4 -5.441 0.671 -4.776 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -5.449 -0.724 -7.103 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -6.621 -1.703 -6.243 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -8.797 -0.784 -5.642 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -5.975 1.559 -7.743 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -10.593 0.853 -6.229 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -7.771 3.196 -8.330 1.00 1.00 H new ATOM 0 HZ PHE A 4 -10.060 2.822 -7.569 1.00 1.00 H new ATOM 64 N ARG A 5 -5.556 -2.023 -3.201 1.00 1.00 N ATOM 65 CA ARG A 5 -6.151 -2.749 -2.092 1.00 1.00 C ATOM 66 C ARG A 5 -6.384 -1.811 -0.906 1.00 1.00 C ATOM 67 O ARG A 5 -5.782 -0.741 -0.830 1.00 1.00 O ATOM 68 CB ARG A 5 -5.254 -3.907 -1.649 1.00 1.00 C ATOM 69 CG ARG A 5 -5.253 -5.029 -2.689 1.00 1.00 C ATOM 70 CD ARG A 5 -6.551 -5.836 -2.626 1.00 1.00 C ATOM 71 NE ARG A 5 -6.436 -7.048 -3.468 1.00 1.00 N ATOM 72 CZ ARG A 5 -7.245 -8.111 -3.370 1.00 1.00 C ATOM 73 NH1 ARG A 5 -8.373 -8.031 -2.650 1.00 1.00 N ATOM 74 NH2 ARG A 5 -6.928 -9.255 -3.992 1.00 1.00 N ATOM 0 H ARG A 5 -4.603 -2.304 -3.433 1.00 1.00 H new ATOM 0 HA ARG A 5 -7.105 -3.152 -2.433 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -4.237 -3.546 -1.497 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -5.601 -4.295 -0.691 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -5.132 -4.605 -3.686 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -4.402 -5.688 -2.517 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -6.763 -6.119 -1.595 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -7.386 -5.224 -2.967 1.00 1.00 H new ATOM 0 HE ARG A 5 -5.694 -7.075 -4.167 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -8.615 -7.161 -2.177 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -8.989 -8.841 -2.575 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -6.070 -9.317 -4.540 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -7.545 -10.064 -3.917 1.00 1.00 H new ATOM 88 N HIS A 6 -7.259 -2.246 -0.012 1.00 1.00 N ATOM 89 CA HIS A 6 -7.584 -1.455 1.163 1.00 1.00 C ATOM 90 C HIS A 6 -6.336 -1.293 2.034 1.00 1.00 C ATOM 91 O HIS A 6 -5.772 -2.279 2.505 1.00 1.00 O ATOM 92 CB HIS A 6 -8.761 -2.069 1.923 1.00 1.00 C ATOM 93 CG HIS A 6 -8.595 -3.538 2.231 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.882 -4.534 1.314 1.00 1.00 N ATOM 95 CD2 HIS A 6 -8.167 -4.168 3.363 1.00 1.00 C ATOM 96 CE1 HIS A 6 -8.635 -5.707 1.879 1.00 1.00 C ATOM 97 NE2 HIS A 6 -8.193 -5.478 3.149 1.00 1.00 N ATOM 0 H HIS A 6 -7.753 -3.136 -0.077 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.904 -0.459 0.858 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -8.899 -1.526 2.858 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -9.670 -1.932 1.337 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -7.859 -3.683 4.278 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -8.761 -6.674 1.415 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -7.926 -6.195 3.823 1.00 1.00 H new ATOM 105 N ASP A 7 -5.942 -0.042 2.221 1.00 1.00 N ATOM 106 CA ASP A 7 -4.770 0.261 3.023 1.00 1.00 C ATOM 107 C ASP A 7 -5.007 -0.202 4.462 1.00 1.00 C ATOM 108 O ASP A 7 -5.817 0.381 5.180 1.00 1.00 O ATOM 109 CB ASP A 7 -4.495 1.766 3.051 1.00 1.00 C ATOM 110 CG ASP A 7 -4.209 2.396 1.687 1.00 1.00 C ATOM 111 OD1 ASP A 7 -5.196 2.755 1.009 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.009 2.506 1.353 1.00 1.00 O ATOM 0 H ASP A 7 -6.414 0.774 1.831 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.917 -0.254 2.580 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -5.355 2.269 3.494 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.644 1.953 3.706 1.00 1.00 H new ATOM 117 N SER A 8 -4.286 -1.248 4.840 1.00 1.00 N ATOM 118 CA SER A 8 -4.402 -1.792 6.182 1.00 1.00 C ATOM 119 C SER A 8 -3.012 -1.992 6.788 1.00 1.00 C ATOM 120 O SER A 8 -2.864 -2.678 7.798 1.00 1.00 O ATOM 121 CB SER A 8 -5.174 -3.113 6.175 1.00 1.00 C ATOM 122 OG SER A 8 -4.815 -3.936 5.069 1.00 1.00 O ATOM 0 H SER A 8 -3.619 -1.733 4.240 1.00 1.00 H new ATOM 0 HA SER A 8 -4.958 -1.081 6.793 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.982 -3.650 7.104 1.00 1.00 H new ATOM 0 HB3 SER A 8 -6.244 -2.907 6.141 1.00 1.00 H new ATOM 0 HG SER A 8 -5.176 -3.551 4.244 1.00 1.00 H new ATOM 128 N GLY A 9 -2.027 -1.382 6.145 1.00 1.00 N ATOM 129 CA GLY A 9 -0.657 -1.466 6.621 1.00 1.00 C ATOM 130 C GLY A 9 0.251 -0.506 5.850 1.00 1.00 C ATOM 131 O GLY A 9 1.405 -0.828 5.569 1.00 1.00 O ATOM 0 H GLY A 9 -2.151 -0.827 5.298 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.623 -1.230 7.685 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.291 -2.487 6.509 1.00 1.00 H new ATOM 135 N TYR A 10 -0.303 0.654 5.529 1.00 1.00 N ATOM 136 CA TYR A 10 0.421 1.638 4.744 1.00 1.00 C ATOM 137 C TYR A 10 -0.121 3.047 4.994 1.00 1.00 C ATOM 138 O TYR A 10 -1.331 3.241 5.097 1.00 1.00 O ATOM 139 CB TYR A 10 0.184 1.266 3.279 1.00 1.00 C ATOM 140 CG TYR A 10 1.007 2.089 2.286 1.00 1.00 C ATOM 141 CD1 TYR A 10 2.265 1.661 1.912 1.00 1.00 C ATOM 142 CD2 TYR A 10 0.493 3.259 1.766 1.00 1.00 C ATOM 143 CE1 TYR A 10 3.041 2.436 0.978 1.00 1.00 C ATOM 144 CE2 TYR A 10 1.269 4.034 0.832 1.00 1.00 C ATOM 145 CZ TYR A 10 2.504 3.584 0.484 1.00 1.00 C ATOM 146 OH TYR A 10 3.236 4.315 -0.399 1.00 1.00 O ATOM 0 H TYR A 10 -1.246 0.934 5.799 1.00 1.00 H new ATOM 0 HA TYR A 10 1.478 1.638 5.010 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.417 0.210 3.141 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.874 1.392 3.050 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.667 0.745 2.320 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.491 3.594 2.059 1.00 1.00 H new ATOM 0 HE1 TYR A 10 4.027 2.113 0.677 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.879 4.952 0.418 1.00 1.00 H new ATOM 0 HH TYR A 10 2.842 5.207 -0.491 1.00 1.00 H new ATOM 156 N GLU A 11 0.802 3.993 5.085 1.00 1.00 N ATOM 157 CA GLU A 11 0.433 5.374 5.348 1.00 1.00 C ATOM 158 C GLU A 11 0.236 6.130 4.033 1.00 1.00 C ATOM 159 O GLU A 11 0.961 5.901 3.066 1.00 1.00 O ATOM 160 CB GLU A 11 1.481 6.064 6.225 1.00 1.00 C ATOM 161 CG GLU A 11 1.012 6.142 7.679 1.00 1.00 C ATOM 162 CD GLU A 11 -0.039 7.239 7.858 1.00 1.00 C ATOM 163 OE1 GLU A 11 -0.806 7.453 6.895 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.052 7.840 8.954 1.00 1.00 O ATOM 0 H GLU A 11 1.804 3.831 4.981 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.511 5.380 5.893 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.422 5.517 6.171 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.673 7.068 5.847 1.00 1.00 H new ATOM 0 HG2 GLU A 11 0.596 5.181 7.983 1.00 1.00 H new ATOM 0 HG3 GLU A 11 1.864 6.340 8.330 1.00 1.00 H new ATOM 171 N VAL A 12 -0.749 7.016 4.038 1.00 1.00 N ATOM 172 CA VAL A 12 -1.124 7.727 2.828 1.00 1.00 C ATOM 173 C VAL A 12 -0.154 8.889 2.603 1.00 1.00 C ATOM 174 O VAL A 12 -0.413 9.768 1.783 1.00 1.00 O ATOM 175 CB VAL A 12 -2.584 8.176 2.915 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.727 9.403 3.817 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.158 8.448 1.523 1.00 1.00 C ATOM 0 H VAL A 12 -1.299 7.258 4.862 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.051 7.070 1.961 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.158 7.364 3.361 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.774 9.702 3.862 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.376 9.160 4.820 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.133 10.223 3.413 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.197 8.766 1.613 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.579 9.234 1.038 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.107 7.538 0.924 1.00 1.00 H new ATOM 187 N HIS A 13 0.943 8.854 3.345 1.00 1.00 N ATOM 188 CA HIS A 13 1.983 9.857 3.191 1.00 1.00 C ATOM 189 C HIS A 13 2.723 9.630 1.871 1.00 1.00 C ATOM 190 O HIS A 13 2.817 10.536 1.044 1.00 1.00 O ATOM 191 CB HIS A 13 2.919 9.860 4.402 1.00 1.00 C ATOM 192 CG HIS A 13 2.210 10.019 5.725 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.684 9.465 6.901 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.058 10.675 6.046 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.848 9.779 7.879 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.840 10.529 7.347 1.00 1.00 N ATOM 0 H HIS A 13 1.134 8.147 4.055 1.00 1.00 H new ATOM 0 HA HIS A 13 1.533 10.849 3.150 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.484 8.928 4.414 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.641 10.669 4.289 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.430 11.221 5.358 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.947 9.492 8.915 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.049 10.914 7.864 1.00 1.00 H new ATOM 204 N HIS A 14 3.229 8.415 1.714 1.00 1.00 N ATOM 205 CA HIS A 14 3.972 8.063 0.516 1.00 1.00 C ATOM 206 C HIS A 14 2.995 7.696 -0.604 1.00 1.00 C ATOM 207 O HIS A 14 2.086 6.893 -0.401 1.00 1.00 O ATOM 208 CB HIS A 14 4.981 6.952 0.810 1.00 1.00 C ATOM 209 CG HIS A 14 5.835 6.568 -0.376 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.370 7.501 -1.247 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.239 5.345 -0.824 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.064 6.857 -2.174 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.981 5.521 -1.911 1.00 1.00 N ATOM 0 H HIS A 14 3.139 7.662 2.397 1.00 1.00 H new ATOM 0 HA HIS A 14 4.553 8.921 0.178 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.631 7.272 1.624 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.444 6.070 1.159 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.997 4.395 -0.372 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.601 7.310 -2.994 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.417 4.779 -2.459 1.00 1.00 H new ATOM 221 N GLN A 15 3.217 8.302 -1.761 1.00 1.00 N ATOM 222 CA GLN A 15 2.370 8.048 -2.914 1.00 1.00 C ATOM 223 C GLN A 15 2.452 6.574 -3.318 1.00 1.00 C ATOM 224 O GLN A 15 3.481 5.930 -3.122 1.00 1.00 O ATOM 225 CB GLN A 15 2.747 8.959 -4.083 1.00 1.00 C ATOM 226 CG GLN A 15 4.168 8.666 -4.570 1.00 1.00 C ATOM 227 CD GLN A 15 4.607 9.684 -5.625 1.00 1.00 C ATOM 228 OE1 GLN A 15 4.953 10.815 -5.326 1.00 1.00 O ATOM 229 NE2 GLN A 15 4.574 9.221 -6.871 1.00 1.00 N ATOM 0 H GLN A 15 3.972 8.969 -1.925 1.00 1.00 H new ATOM 0 HA GLN A 15 1.339 8.273 -2.640 1.00 1.00 H new ATOM 0 HB2 GLN A 15 2.042 8.817 -4.902 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.672 10.002 -3.775 1.00 1.00 H new ATOM 0 HG2 GLN A 15 4.858 8.691 -3.726 1.00 1.00 H new ATOM 0 HG3 GLN A 15 4.213 7.661 -4.989 1.00 1.00 H new ATOM 0 HE21 GLN A 15 4.274 8.263 -7.051 1.00 1.00 H new ATOM 0 HE22 GLN A 15 4.849 9.824 -7.647 1.00 1.00 H new ATOM 238 N LYS A 16 1.354 6.084 -3.873 1.00 1.00 N ATOM 239 CA LYS A 16 1.290 4.700 -4.311 1.00 1.00 C ATOM 240 C LYS A 16 0.547 4.625 -5.646 1.00 1.00 C ATOM 241 O LYS A 16 -0.148 5.566 -6.027 1.00 1.00 O ATOM 242 CB LYS A 16 0.681 3.820 -3.217 1.00 1.00 C ATOM 243 CG LYS A 16 -0.817 4.094 -3.064 1.00 1.00 C ATOM 244 CD LYS A 16 -1.442 3.160 -2.026 1.00 1.00 C ATOM 245 CE LYS A 16 -2.967 3.278 -2.030 1.00 1.00 C ATOM 246 NZ LYS A 16 -3.576 2.146 -1.297 1.00 1.00 N ATOM 0 H LYS A 16 0.501 6.621 -4.030 1.00 1.00 H new ATOM 0 HA LYS A 16 2.292 4.308 -4.482 1.00 1.00 H new ATOM 0 HB2 LYS A 16 0.839 2.769 -3.460 1.00 1.00 H new ATOM 0 HB3 LYS A 16 1.187 4.008 -2.270 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -0.972 5.131 -2.766 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -1.315 3.961 -4.025 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -1.153 2.130 -2.237 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.058 3.402 -1.035 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -3.266 4.220 -1.570 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -3.334 3.294 -3.056 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -4.526 2.415 -0.970 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -3.648 1.322 -1.928 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -2.983 1.904 -0.478 1.00 1.00 H new HETATM 260 N NH2 A 17 0.718 3.497 -6.320 1.00 1.00 N TER 263 NH2 A 17