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 Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 8 SER OG : rot -65:sc= 1.26 USER MOD Single : A 10 TYR OH : rot 5:sc= 1.29 USER MOD Single : A 13 HIS : no HD1:sc= 0.838 K(o=0.84,f=-3.8!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0348 X(o=-0.035,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.348 K(o=-0.35,f=-5!) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 2.17 (180deg=2.06) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.979 -7.548 -0.054 1.00 1.00 C HETATM 2 O ACE A 0 -10.065 -7.368 0.749 1.00 1.00 O HETATM 3 CH3 ACE A 0 -12.391 -7.274 0.333 1.00 1.00 C HETATM 0 H1 ACE A 0 -12.807 -6.511 -0.325 1.00 1.00 H new HETATM 0 H2 ACE A 0 -12.977 -8.189 0.244 1.00 1.00 H new HETATM 0 H3 ACE A 0 -12.424 -6.921 1.364 1.00 1.00 H new ATOM 7 N ASP A 1 -10.813 -7.986 -1.294 1.00 1.00 N ATOM 8 CA ASP A 1 -9.489 -8.294 -1.808 1.00 1.00 C ATOM 9 C ASP A 1 -8.607 -7.044 -1.835 1.00 1.00 C ATOM 10 O ASP A 1 -7.386 -7.139 -1.730 1.00 1.00 O ATOM 11 CB ASP A 1 -9.698 -8.787 -3.241 1.00 1.00 C ATOM 12 CG ASP A 1 -10.773 -9.863 -3.404 1.00 1.00 C ATOM 13 OD1 ASP A 1 -11.962 -9.479 -3.418 1.00 1.00 O ATOM 14 OD2 ASP A 1 -10.381 -11.045 -3.511 1.00 1.00 O ATOM 0 H ASP A 1 -11.573 -8.135 -1.957 1.00 1.00 H new ATOM 0 HA ASP A 1 -8.995 -9.034 -1.179 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -9.960 -7.935 -3.868 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -8.753 -9.179 -3.616 1.00 1.00 H new ATOM 19 N ALA A 2 -9.261 -5.900 -1.977 1.00 1.00 N ATOM 20 CA ALA A 2 -8.552 -4.633 -2.025 1.00 1.00 C ATOM 21 C ALA A 2 -7.999 -4.311 -0.635 1.00 1.00 C ATOM 22 O ALA A 2 -6.967 -3.653 -0.511 1.00 1.00 O ATOM 23 CB ALA A 2 -9.489 -3.542 -2.547 1.00 1.00 C ATOM 0 H ALA A 2 -10.275 -5.825 -2.060 1.00 1.00 H new ATOM 0 HA ALA A 2 -7.707 -4.692 -2.711 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -8.957 -2.592 -2.583 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -9.831 -3.804 -3.548 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -10.348 -3.452 -1.882 1.00 1.00 H new ATOM 29 N GLU A 3 -8.710 -4.790 0.375 1.00 1.00 N ATOM 30 CA GLU A 3 -8.317 -4.540 1.752 1.00 1.00 C ATOM 31 C GLU A 3 -7.254 -5.549 2.191 1.00 1.00 C ATOM 32 O GLU A 3 -6.421 -5.247 3.045 1.00 1.00 O ATOM 33 CB GLU A 3 -9.529 -4.580 2.684 1.00 1.00 C ATOM 34 CG GLU A 3 -10.543 -3.496 2.312 1.00 1.00 C ATOM 35 CD GLU A 3 -11.823 -3.636 3.138 1.00 1.00 C ATOM 36 OE1 GLU A 3 -11.865 -3.022 4.227 1.00 1.00 O ATOM 37 OE2 GLU A 3 -12.730 -4.352 2.663 1.00 1.00 O ATOM 0 H GLU A 3 -9.556 -5.350 0.268 1.00 1.00 H new ATOM 0 HA GLU A 3 -7.888 -3.540 1.811 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -10.003 -5.560 2.629 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -9.204 -4.441 3.715 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -10.105 -2.512 2.477 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -10.781 -3.565 1.251 1.00 1.00 H new ATOM 44 N PHE A 4 -7.317 -6.728 1.589 1.00 1.00 N ATOM 45 CA PHE A 4 -6.370 -7.782 1.907 1.00 1.00 C ATOM 46 C PHE A 4 -5.047 -7.573 1.167 1.00 1.00 C ATOM 47 O PHE A 4 -4.575 -8.466 0.466 1.00 1.00 O ATOM 48 CB PHE A 4 -6.995 -9.100 1.445 1.00 1.00 C ATOM 49 CG PHE A 4 -6.300 -10.346 1.996 1.00 1.00 C ATOM 50 CD1 PHE A 4 -6.215 -10.539 3.340 1.00 1.00 C ATOM 51 CD2 PHE A 4 -5.768 -11.262 1.143 1.00 1.00 C ATOM 52 CE1 PHE A 4 -5.569 -11.696 3.852 1.00 1.00 C ATOM 53 CE2 PHE A 4 -5.122 -12.418 1.655 1.00 1.00 C ATOM 54 CZ PHE A 4 -5.037 -12.611 2.998 1.00 1.00 C ATOM 0 H PHE A 4 -8.010 -6.976 0.883 1.00 1.00 H new ATOM 0 HA PHE A 4 -6.161 -7.783 2.977 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -8.043 -9.118 1.746 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -6.975 -9.137 0.356 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -6.639 -9.813 4.018 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -5.837 -11.110 0.076 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -5.500 -11.849 4.919 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -4.698 -13.144 0.977 1.00 1.00 H new ATOM 0 HZ PHE A 4 -4.547 -13.491 3.387 1.00 1.00 H new ATOM 64 N ARG A 5 -4.485 -6.387 1.350 1.00 1.00 N ATOM 65 CA ARG A 5 -3.246 -6.034 0.677 1.00 1.00 C ATOM 66 C ARG A 5 -2.300 -5.323 1.646 1.00 1.00 C ATOM 67 O ARG A 5 -2.636 -5.123 2.812 1.00 1.00 O ATOM 68 CB ARG A 5 -3.512 -5.125 -0.525 1.00 1.00 C ATOM 69 CG ARG A 5 -4.030 -5.930 -1.718 1.00 1.00 C ATOM 70 CD ARG A 5 -4.731 -5.022 -2.730 1.00 1.00 C ATOM 71 NE ARG A 5 -3.791 -3.988 -3.218 1.00 1.00 N ATOM 72 CZ ARG A 5 -3.782 -2.718 -2.790 1.00 1.00 C ATOM 73 NH1 ARG A 5 -4.711 -2.298 -1.920 1.00 1.00 N ATOM 74 NH2 ARG A 5 -2.845 -1.869 -3.233 1.00 1.00 N ATOM 0 H ARG A 5 -4.865 -5.658 1.954 1.00 1.00 H new ATOM 0 HA ARG A 5 -2.785 -6.957 0.325 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -4.241 -4.361 -0.253 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.595 -4.606 -0.803 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -3.200 -6.446 -2.201 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -4.723 -6.696 -1.371 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -5.100 -5.614 -3.567 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -5.597 -4.549 -2.268 1.00 1.00 H new ATOM 0 HE ARG A 5 -3.107 -4.259 -3.924 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -5.424 -2.945 -1.584 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -4.705 -1.332 -1.594 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -2.139 -2.189 -3.896 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -2.838 -0.902 -2.908 1.00 1.00 H new ATOM 88 N HIS A 6 -1.135 -4.962 1.128 1.00 1.00 N ATOM 89 CA HIS A 6 -0.114 -4.333 1.948 1.00 1.00 C ATOM 90 C HIS A 6 -0.583 -2.940 2.373 1.00 1.00 C ATOM 91 O HIS A 6 -0.036 -2.355 3.307 1.00 1.00 O ATOM 92 CB HIS A 6 1.230 -4.308 1.218 1.00 1.00 C ATOM 93 CG HIS A 6 1.729 -5.672 0.804 1.00 1.00 C ATOM 94 ND1 HIS A 6 1.760 -6.753 1.667 1.00 1.00 N ATOM 95 CD2 HIS A 6 2.216 -6.118 -0.390 1.00 1.00 C ATOM 96 CE1 HIS A 6 2.245 -7.798 1.012 1.00 1.00 C ATOM 97 NE2 HIS A 6 2.528 -7.402 -0.262 1.00 1.00 N ATOM 0 H HIS A 6 -0.876 -5.093 0.150 1.00 1.00 H new ATOM 0 HA HIS A 6 0.041 -4.919 2.854 1.00 1.00 H new ATOM 0 HB2 HIS A 6 1.139 -3.681 0.331 1.00 1.00 H new ATOM 0 HB3 HIS A 6 1.974 -3.841 1.863 1.00 1.00 H new ATOM 0 HD2 HIS A 6 2.329 -5.527 -1.287 1.00 1.00 H new ATOM 0 HE1 HIS A 6 2.391 -8.789 1.416 1.00 1.00 H new ATOM 0 HE2 HIS A 6 2.916 -7.995 -0.996 1.00 1.00 H new ATOM 105 N ASP A 7 -1.592 -2.449 1.668 1.00 1.00 N ATOM 106 CA ASP A 7 -2.119 -1.123 1.939 1.00 1.00 C ATOM 107 C ASP A 7 -2.793 -1.117 3.313 1.00 1.00 C ATOM 108 O ASP A 7 -3.027 -0.056 3.889 1.00 1.00 O ATOM 109 CB ASP A 7 -3.165 -0.722 0.898 1.00 1.00 C ATOM 110 CG ASP A 7 -2.599 -0.126 -0.392 1.00 1.00 C ATOM 111 OD1 ASP A 7 -1.385 0.174 -0.393 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.392 0.016 -1.348 1.00 1.00 O ATOM 0 H ASP A 7 -2.058 -2.946 0.909 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.289 -0.418 1.906 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -3.759 -1.600 0.645 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.844 0.003 1.348 1.00 1.00 H new ATOM 117 N SER A 8 -3.086 -2.315 3.798 1.00 1.00 N ATOM 118 CA SER A 8 -3.708 -2.463 5.102 1.00 1.00 C ATOM 119 C SER A 8 -2.778 -1.922 6.190 1.00 1.00 C ATOM 120 O SER A 8 -3.226 -1.593 7.287 1.00 1.00 O ATOM 121 CB SER A 8 -4.059 -3.926 5.383 1.00 1.00 C ATOM 122 OG SER A 8 -2.901 -4.756 5.415 1.00 1.00 O ATOM 0 H SER A 8 -2.904 -3.192 3.311 1.00 1.00 H new ATOM 0 HA SER A 8 -4.634 -1.888 5.106 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.582 -3.997 6.337 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.744 -4.288 4.616 1.00 1.00 H new ATOM 0 HG SER A 8 -2.491 -4.780 4.525 1.00 1.00 H new ATOM 128 N GLY A 9 -1.500 -1.847 5.848 1.00 1.00 N ATOM 129 CA GLY A 9 -0.507 -1.330 6.774 1.00 1.00 C ATOM 130 C GLY A 9 0.346 -0.245 6.113 1.00 1.00 C ATOM 131 O GLY A 9 1.565 -0.225 6.274 1.00 1.00 O ATOM 0 H GLY A 9 -1.130 -2.136 4.943 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.003 -0.922 7.654 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.133 -2.143 7.117 1.00 1.00 H new ATOM 135 N TYR A 10 -0.329 0.631 5.384 1.00 1.00 N ATOM 136 CA TYR A 10 0.354 1.703 4.680 1.00 1.00 C ATOM 137 C TYR A 10 -0.407 3.023 4.820 1.00 1.00 C ATOM 138 O TYR A 10 -1.517 3.161 4.309 1.00 1.00 O ATOM 139 CB TYR A 10 0.374 1.294 3.206 1.00 1.00 C ATOM 140 CG TYR A 10 1.408 2.046 2.365 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.151 3.336 1.946 1.00 1.00 C ATOM 142 CD2 TYR A 10 2.598 1.434 2.027 1.00 1.00 C ATOM 143 CE1 TYR A 10 2.125 4.043 1.155 1.00 1.00 C ATOM 144 CE2 TYR A 10 3.572 2.142 1.236 1.00 1.00 C ATOM 145 CZ TYR A 10 3.287 3.411 0.839 1.00 1.00 C ATOM 146 OH TYR A 10 4.206 4.079 0.092 1.00 1.00 O ATOM 0 H TYR A 10 -1.342 0.620 5.265 1.00 1.00 H new ATOM 0 HA TYR A 10 1.354 1.852 5.086 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.575 0.225 3.139 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.616 1.460 2.780 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.220 3.815 2.211 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.799 0.425 2.355 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.937 5.052 0.820 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.507 1.675 0.964 1.00 1.00 H new ATOM 0 HH TYR A 10 3.901 4.998 -0.057 1.00 1.00 H new ATOM 156 N GLU A 11 0.221 3.960 5.515 1.00 1.00 N ATOM 157 CA GLU A 11 -0.387 5.261 5.738 1.00 1.00 C ATOM 158 C GLU A 11 -0.209 6.149 4.505 1.00 1.00 C ATOM 159 O GLU A 11 0.766 6.006 3.769 1.00 1.00 O ATOM 160 CB GLU A 11 0.193 5.931 6.985 1.00 1.00 C ATOM 161 CG GLU A 11 -0.833 6.860 7.637 1.00 1.00 C ATOM 162 CD GLU A 11 -0.211 7.634 8.801 1.00 1.00 C ATOM 163 OE1 GLU A 11 0.583 7.010 9.537 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.544 8.832 8.928 1.00 1.00 O ATOM 0 H GLU A 11 1.145 3.844 5.931 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.454 5.117 5.906 1.00 1.00 H new ATOM 0 HB2 GLU A 11 0.505 5.169 7.700 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.084 6.499 6.716 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -1.218 7.560 6.895 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.681 6.276 7.996 1.00 1.00 H new ATOM 171 N VAL A 12 -1.166 7.046 4.318 1.00 1.00 N ATOM 172 CA VAL A 12 -1.156 7.920 3.157 1.00 1.00 C ATOM 173 C VAL A 12 -0.094 9.004 3.349 1.00 1.00 C ATOM 174 O VAL A 12 -0.385 10.076 3.878 1.00 1.00 O ATOM 175 CB VAL A 12 -2.556 8.489 2.919 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.569 9.426 1.710 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.584 7.368 2.755 1.00 1.00 C ATOM 0 H VAL A 12 -1.953 7.186 4.951 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.890 7.361 2.260 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.834 9.072 3.797 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.576 9.816 1.563 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -1.881 10.253 1.883 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.260 8.877 0.821 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.570 7.801 2.587 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -3.311 6.746 1.903 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.604 6.758 3.658 1.00 1.00 H new ATOM 187 N HIS A 13 1.115 8.688 2.909 1.00 1.00 N ATOM 188 CA HIS A 13 2.209 9.642 2.978 1.00 1.00 C ATOM 189 C HIS A 13 3.013 9.595 1.677 1.00 1.00 C ATOM 190 O HIS A 13 3.141 10.604 0.985 1.00 1.00 O ATOM 191 CB HIS A 13 3.071 9.391 4.217 1.00 1.00 C ATOM 192 CG HIS A 13 2.441 9.857 5.508 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.873 10.982 6.189 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.408 9.340 6.233 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.127 11.126 7.274 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.220 10.107 7.300 1.00 1.00 N ATOM 0 H HIS A 13 1.361 7.785 2.503 1.00 1.00 H new ATOM 0 HA HIS A 13 1.811 10.651 3.082 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.280 8.324 4.291 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.029 9.896 4.089 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.840 8.457 5.982 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.220 11.912 8.009 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.514 9.959 8.021 1.00 1.00 H new ATOM 204 N HIS A 14 3.534 8.412 1.383 1.00 1.00 N ATOM 205 CA HIS A 14 4.310 8.217 0.170 1.00 1.00 C ATOM 206 C HIS A 14 3.433 7.567 -0.902 1.00 1.00 C ATOM 207 O HIS A 14 3.164 6.368 -0.846 1.00 1.00 O ATOM 208 CB HIS A 14 5.581 7.417 0.462 1.00 1.00 C ATOM 209 CG HIS A 14 6.494 7.257 -0.731 1.00 1.00 C ATOM 210 ND1 HIS A 14 7.639 8.014 -0.906 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.418 6.420 -1.805 1.00 1.00 C ATOM 212 CE1 HIS A 14 8.218 7.641 -2.037 1.00 1.00 C ATOM 213 NE2 HIS A 14 7.459 6.654 -2.594 1.00 1.00 N ATOM 0 H HIS A 14 3.434 7.580 1.964 1.00 1.00 H new ATOM 0 HA HIS A 14 4.638 9.182 -0.216 1.00 1.00 H new ATOM 0 HB2 HIS A 14 6.131 7.909 1.264 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.300 6.429 0.827 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.642 5.690 -1.983 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.131 8.047 -2.447 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.659 6.175 -3.472 1.00 1.00 H new ATOM 221 N GLN A 15 3.012 8.387 -1.853 1.00 1.00 N ATOM 222 CA GLN A 15 2.174 7.906 -2.939 1.00 1.00 C ATOM 223 C GLN A 15 2.926 6.861 -3.766 1.00 1.00 C ATOM 224 O GLN A 15 4.124 7.001 -4.008 1.00 1.00 O ATOM 225 CB GLN A 15 1.699 9.064 -3.819 1.00 1.00 C ATOM 226 CG GLN A 15 0.638 8.594 -4.816 1.00 1.00 C ATOM 227 CD GLN A 15 -0.588 8.034 -4.091 1.00 1.00 C ATOM 228 OE1 GLN A 15 -0.641 6.876 -3.711 1.00 1.00 O ATOM 229 NE2 GLN A 15 -1.566 8.919 -3.920 1.00 1.00 N ATOM 0 H GLN A 15 3.235 9.381 -1.895 1.00 1.00 H new ATOM 0 HA GLN A 15 1.291 7.434 -2.509 1.00 1.00 H new ATOM 0 HB2 GLN A 15 1.290 9.857 -3.193 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.547 9.488 -4.357 1.00 1.00 H new ATOM 0 HG2 GLN A 15 0.339 9.426 -5.453 1.00 1.00 H new ATOM 0 HG3 GLN A 15 1.060 7.829 -5.468 1.00 1.00 H new ATOM 0 HE21 GLN A 15 -1.456 9.873 -4.263 1.00 1.00 H new ATOM 0 HE22 GLN A 15 -2.426 8.643 -3.446 1.00 1.00 H new ATOM 238 N LYS A 16 2.191 5.838 -4.178 1.00 1.00 N ATOM 239 CA LYS A 16 2.779 4.760 -4.954 1.00 1.00 C ATOM 240 C LYS A 16 1.768 4.280 -5.998 1.00 1.00 C ATOM 241 O LYS A 16 0.574 4.550 -5.881 1.00 1.00 O ATOM 242 CB LYS A 16 3.285 3.649 -4.032 1.00 1.00 C ATOM 243 CG LYS A 16 2.121 2.952 -3.323 1.00 1.00 C ATOM 244 CD LYS A 16 2.622 1.801 -2.450 1.00 1.00 C ATOM 245 CE LYS A 16 1.452 0.992 -1.884 1.00 1.00 C ATOM 246 NZ LYS A 16 0.697 1.795 -0.897 1.00 1.00 N ATOM 0 H LYS A 16 1.194 5.733 -3.989 1.00 1.00 H new ATOM 0 HA LYS A 16 3.655 5.115 -5.496 1.00 1.00 H new ATOM 0 HB2 LYS A 16 3.851 2.920 -4.612 1.00 1.00 H new ATOM 0 HB3 LYS A 16 3.968 4.068 -3.293 1.00 1.00 H new ATOM 0 HG2 LYS A 16 1.582 3.672 -2.708 1.00 1.00 H new ATOM 0 HG3 LYS A 16 1.415 2.572 -4.062 1.00 1.00 H new ATOM 0 HD2 LYS A 16 3.269 1.149 -3.037 1.00 1.00 H new ATOM 0 HD3 LYS A 16 3.225 2.196 -1.632 1.00 1.00 H new ATOM 0 HE2 LYS A 16 0.790 0.683 -2.693 1.00 1.00 H new ATOM 0 HE3 LYS A 16 1.825 0.083 -1.413 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 0.041 1.178 -0.377 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 1.360 2.237 -0.229 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 0.159 2.535 -1.391 1.00 1.00 H new HETATM 260 N NH2 A 17 2.284 3.576 -6.995 1.00 1.00 N TER 263 NH2 A 17