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= -0.285 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0249 K(o=-0.31,f=-2.6!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 8 SER OG : rot -82:sc= 1.23 USER MOD Single : A 13 HIS : no HD1:sc= -0.81 K(o=-0.81,f=-2.2) USER MOD Single : A 15 GLN : amide:sc=-0.000968 X(o=-0.00097,f=-0.18) USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0.995 (180deg=0.856) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -14.981 -3.232 -2.104 1.00 1.00 C HETATM 2 O ACE A 0 -15.337 -3.903 -3.071 1.00 1.00 O HETATM 3 CH3 ACE A 0 -15.730 -2.003 -1.719 1.00 1.00 C HETATM 0 H1 ACE A 0 -16.112 -2.113 -0.704 1.00 1.00 H new HETATM 0 H2 ACE A 0 -15.064 -1.142 -1.764 1.00 1.00 H new HETATM 0 H3 ACE A 0 -16.563 -1.854 -2.406 1.00 1.00 H new ATOM 7 N ASP A 1 -13.939 -3.517 -1.336 1.00 1.00 N ATOM 8 CA ASP A 1 -13.115 -4.685 -1.595 1.00 1.00 C ATOM 9 C ASP A 1 -12.412 -5.155 -0.320 1.00 1.00 C ATOM 10 O ASP A 1 -12.453 -4.473 0.703 1.00 1.00 O ATOM 11 CB ASP A 1 -12.060 -4.239 -2.609 1.00 1.00 C ATOM 12 CG ASP A 1 -11.267 -5.375 -3.259 1.00 1.00 C ATOM 13 OD1 ASP A 1 -11.766 -6.519 -3.203 1.00 1.00 O ATOM 14 OD2 ASP A 1 -10.181 -5.072 -3.798 1.00 1.00 O ATOM 0 H ASP A 1 -13.647 -2.959 -0.534 1.00 1.00 H new ATOM 0 HA ASP A 1 -13.725 -5.511 -1.961 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -12.552 -3.664 -3.394 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -11.361 -3.566 -2.112 1.00 1.00 H new ATOM 19 N ALA A 2 -11.784 -6.317 -0.423 1.00 1.00 N ATOM 20 CA ALA A 2 -11.087 -6.893 0.714 1.00 1.00 C ATOM 21 C ALA A 2 -9.745 -6.182 0.898 1.00 1.00 C ATOM 22 O ALA A 2 -9.157 -5.698 -0.068 1.00 1.00 O ATOM 23 CB ALA A 2 -10.924 -8.400 0.503 1.00 1.00 C ATOM 0 H ALA A 2 -11.743 -6.875 -1.276 1.00 1.00 H new ATOM 0 HA ALA A 2 -11.663 -6.752 1.629 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -10.401 -8.832 1.356 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -11.906 -8.862 0.407 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -10.348 -8.580 -0.405 1.00 1.00 H new ATOM 29 N GLU A 3 -9.299 -6.142 2.145 1.00 1.00 N ATOM 30 CA GLU A 3 -8.037 -5.497 2.468 1.00 1.00 C ATOM 31 C GLU A 3 -6.880 -6.486 2.311 1.00 1.00 C ATOM 32 O GLU A 3 -5.972 -6.521 3.140 1.00 1.00 O ATOM 33 CB GLU A 3 -8.068 -4.909 3.880 1.00 1.00 C ATOM 34 CG GLU A 3 -9.092 -3.777 3.981 1.00 1.00 C ATOM 35 CD GLU A 3 -9.073 -3.142 5.373 1.00 1.00 C ATOM 36 OE1 GLU A 3 -8.218 -2.254 5.580 1.00 1.00 O ATOM 37 OE2 GLU A 3 -9.914 -3.559 6.198 1.00 1.00 O ATOM 0 H GLU A 3 -9.789 -6.546 2.944 1.00 1.00 H new ATOM 0 HA GLU A 3 -7.883 -4.674 1.770 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -8.314 -5.691 4.598 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -7.079 -4.534 4.143 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -8.876 -3.019 3.229 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -10.089 -4.163 3.767 1.00 1.00 H new ATOM 44 N PHE A 4 -6.951 -7.265 1.242 1.00 1.00 N ATOM 45 CA PHE A 4 -5.925 -8.258 0.970 1.00 1.00 C ATOM 46 C PHE A 4 -4.730 -7.630 0.251 1.00 1.00 C ATOM 47 O PHE A 4 -4.265 -8.153 -0.761 1.00 1.00 O ATOM 48 CB PHE A 4 -6.555 -9.314 0.060 1.00 1.00 C ATOM 49 CG PHE A 4 -5.750 -10.612 -0.037 1.00 1.00 C ATOM 50 CD1 PHE A 4 -5.449 -11.311 1.090 1.00 1.00 C ATOM 51 CD2 PHE A 4 -5.337 -11.066 -1.250 1.00 1.00 C ATOM 52 CE1 PHE A 4 -4.702 -12.515 0.999 1.00 1.00 C ATOM 53 CE2 PHE A 4 -4.589 -12.270 -1.341 1.00 1.00 C ATOM 54 CZ PHE A 4 -4.288 -12.969 -0.214 1.00 1.00 C ATOM 0 H PHE A 4 -7.703 -7.229 0.554 1.00 1.00 H new ATOM 0 HA PHE A 4 -5.567 -8.688 1.905 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -7.555 -9.545 0.427 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -6.671 -8.895 -0.940 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -5.778 -10.951 2.053 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -5.578 -10.511 -2.145 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.462 -13.071 1.894 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -4.260 -12.630 -2.304 1.00 1.00 H new ATOM 0 HZ PHE A 4 -3.720 -13.885 -0.282 1.00 1.00 H new ATOM 64 N ARG A 5 -4.268 -6.516 0.801 1.00 1.00 N ATOM 65 CA ARG A 5 -3.160 -5.791 0.203 1.00 1.00 C ATOM 66 C ARG A 5 -2.259 -5.205 1.292 1.00 1.00 C ATOM 67 O ARG A 5 -2.646 -5.150 2.459 1.00 1.00 O ATOM 68 CB ARG A 5 -3.663 -4.659 -0.696 1.00 1.00 C ATOM 69 CG ARG A 5 -4.425 -5.214 -1.901 1.00 1.00 C ATOM 70 CD ARG A 5 -4.829 -4.091 -2.859 1.00 1.00 C ATOM 71 NE ARG A 5 -5.682 -4.631 -3.941 1.00 1.00 N ATOM 72 CZ ARG A 5 -7.005 -4.815 -3.833 1.00 1.00 C ATOM 73 NH1 ARG A 5 -7.620 -4.590 -2.665 1.00 1.00 N ATOM 74 NH2 ARG A 5 -7.713 -5.225 -4.895 1.00 1.00 N ATOM 0 H ARG A 5 -4.641 -6.098 1.654 1.00 1.00 H new ATOM 0 HA ARG A 5 -2.592 -6.496 -0.403 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -4.313 -3.997 -0.124 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.819 -4.060 -1.039 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -3.803 -5.939 -2.426 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -5.315 -5.744 -1.561 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -5.366 -3.314 -2.315 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -3.939 -3.626 -3.284 1.00 1.00 H new ATOM 0 HE ARG A 5 -5.235 -4.879 -4.824 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -7.081 -4.278 -1.857 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -8.627 -4.730 -2.584 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -7.245 -5.397 -5.785 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -8.720 -5.365 -4.813 1.00 1.00 H new ATOM 88 N HIS A 6 -1.075 -4.783 0.873 1.00 1.00 N ATOM 89 CA HIS A 6 -0.122 -4.192 1.796 1.00 1.00 C ATOM 90 C HIS A 6 -0.617 -2.811 2.231 1.00 1.00 C ATOM 91 O HIS A 6 -0.082 -2.223 3.169 1.00 1.00 O ATOM 92 CB HIS A 6 1.278 -4.153 1.180 1.00 1.00 C ATOM 93 CG HIS A 6 1.836 -5.513 0.837 1.00 1.00 C ATOM 94 ND1 HIS A 6 1.885 -6.555 1.747 1.00 1.00 N ATOM 95 CD2 HIS A 6 2.368 -5.992 -0.325 1.00 1.00 C ATOM 96 CE1 HIS A 6 2.424 -7.607 1.150 1.00 1.00 C ATOM 97 NE2 HIS A 6 2.723 -7.256 -0.134 1.00 1.00 N ATOM 0 H HIS A 6 -0.754 -4.839 -0.094 1.00 1.00 H new ATOM 0 HA HIS A 6 -0.045 -4.810 2.690 1.00 1.00 H new ATOM 0 HB2 HIS A 6 1.249 -3.545 0.276 1.00 1.00 H new ATOM 0 HB3 HIS A 6 1.956 -3.658 1.875 1.00 1.00 H new ATOM 0 HD2 HIS A 6 2.481 -5.436 -1.244 1.00 1.00 H new ATOM 0 HE1 HIS A 6 2.597 -8.573 1.601 1.00 1.00 H new ATOM 0 HE2 HIS A 6 3.149 -7.865 -0.832 1.00 1.00 H new ATOM 105 N ASP A 7 -1.633 -2.333 1.527 1.00 1.00 N ATOM 106 CA ASP A 7 -2.208 -1.033 1.831 1.00 1.00 C ATOM 107 C ASP A 7 -2.865 -1.081 3.212 1.00 1.00 C ATOM 108 O ASP A 7 -3.115 -0.042 3.820 1.00 1.00 O ATOM 109 CB ASP A 7 -3.281 -0.654 0.809 1.00 1.00 C ATOM 110 CG ASP A 7 -2.760 -0.365 -0.600 1.00 1.00 C ATOM 111 OD1 ASP A 7 -2.585 -1.347 -1.353 1.00 1.00 O ATOM 112 OD2 ASP A 7 -2.548 0.832 -0.892 1.00 1.00 O ATOM 0 H ASP A 7 -2.073 -2.822 0.747 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.407 -0.294 1.803 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.009 -1.463 0.752 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.811 0.227 1.171 1.00 1.00 H new ATOM 117 N SER A 8 -3.126 -2.298 3.666 1.00 1.00 N ATOM 118 CA SER A 8 -3.732 -2.495 4.972 1.00 1.00 C ATOM 119 C SER A 8 -2.802 -1.966 6.066 1.00 1.00 C ATOM 120 O SER A 8 -3.247 -1.671 7.174 1.00 1.00 O ATOM 121 CB SER A 8 -4.050 -3.972 5.214 1.00 1.00 C ATOM 122 OG SER A 8 -2.881 -4.785 5.166 1.00 1.00 O ATOM 0 H SER A 8 -2.929 -3.157 3.153 1.00 1.00 H new ATOM 0 HA SER A 8 -4.669 -1.940 5.001 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.530 -4.085 6.186 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.762 -4.317 4.465 1.00 1.00 H new ATOM 0 HG SER A 8 -2.662 -4.988 4.233 1.00 1.00 H new ATOM 128 N GLY A 9 -1.529 -1.862 5.716 1.00 1.00 N ATOM 129 CA GLY A 9 -0.538 -1.343 6.643 1.00 1.00 C ATOM 130 C GLY A 9 0.335 -0.280 5.974 1.00 1.00 C ATOM 131 O GLY A 9 1.562 -0.365 6.012 1.00 1.00 O ATOM 0 H GLY A 9 -1.161 -2.128 4.803 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.037 -0.914 7.512 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.089 -2.158 7.005 1.00 1.00 H new ATOM 135 N TYR A 10 -0.331 0.697 5.376 1.00 1.00 N ATOM 136 CA TYR A 10 0.367 1.742 4.647 1.00 1.00 C ATOM 137 C TYR A 10 -0.305 3.100 4.857 1.00 1.00 C ATOM 138 O TYR A 10 -1.515 3.232 4.678 1.00 1.00 O ATOM 139 CB TYR A 10 0.270 1.361 3.168 1.00 1.00 C ATOM 140 CG TYR A 10 1.020 2.309 2.231 1.00 1.00 C ATOM 141 CD1 TYR A 10 0.397 3.445 1.755 1.00 1.00 C ATOM 142 CD2 TYR A 10 2.320 2.029 1.861 1.00 1.00 C ATOM 143 CE1 TYR A 10 1.103 4.338 0.873 1.00 1.00 C ATOM 144 CE2 TYR A 10 3.026 2.922 0.979 1.00 1.00 C ATOM 145 CZ TYR A 10 2.383 4.032 0.528 1.00 1.00 C ATOM 146 OH TYR A 10 3.049 4.875 -0.306 1.00 1.00 O ATOM 0 H TYR A 10 -1.347 0.787 5.382 1.00 1.00 H new ATOM 0 HA TYR A 10 1.398 1.826 4.990 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.661 0.352 3.037 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.780 1.336 2.878 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.620 3.664 2.044 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.808 1.140 2.233 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.627 5.230 0.494 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.044 2.715 0.682 1.00 1.00 H new ATOM 0 HH TYR A 10 3.847 4.427 -0.655 1.00 1.00 H new ATOM 156 N GLU A 11 0.509 4.076 5.233 1.00 1.00 N ATOM 157 CA GLU A 11 0.013 5.425 5.443 1.00 1.00 C ATOM 158 C GLU A 11 0.035 6.209 4.129 1.00 1.00 C ATOM 159 O GLU A 11 0.858 5.940 3.256 1.00 1.00 O ATOM 160 CB GLU A 11 0.822 6.145 6.524 1.00 1.00 C ATOM 161 CG GLU A 11 0.010 6.287 7.813 1.00 1.00 C ATOM 162 CD GLU A 11 -0.981 7.449 7.711 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.654 7.531 6.661 1.00 1.00 O ATOM 164 OE2 GLU A 11 -1.042 8.229 8.686 1.00 1.00 O ATOM 0 H GLU A 11 1.509 3.959 5.398 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.019 5.362 5.789 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.739 5.591 6.727 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.118 7.131 6.166 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.529 5.361 8.011 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.683 6.451 8.655 1.00 1.00 H new ATOM 171 N VAL A 12 -0.880 7.163 4.031 1.00 1.00 N ATOM 172 CA VAL A 12 -1.049 7.913 2.798 1.00 1.00 C ATOM 173 C VAL A 12 -0.002 9.027 2.736 1.00 1.00 C ATOM 174 O VAL A 12 -0.212 10.045 2.079 1.00 1.00 O ATOM 175 CB VAL A 12 -2.484 8.435 2.696 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.704 9.622 3.636 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.831 8.805 1.253 1.00 1.00 C ATOM 0 H VAL A 12 -1.512 7.433 4.785 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.889 7.268 1.934 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.155 7.634 3.007 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.732 9.974 3.544 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.518 9.311 4.664 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.020 10.428 3.371 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.856 9.173 1.208 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.151 9.582 0.903 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.734 7.924 0.618 1.00 1.00 H new ATOM 187 N HIS A 13 1.104 8.795 3.429 1.00 1.00 N ATOM 188 CA HIS A 13 2.205 9.742 3.418 1.00 1.00 C ATOM 189 C HIS A 13 2.931 9.671 2.073 1.00 1.00 C ATOM 190 O HIS A 13 3.198 10.698 1.452 1.00 1.00 O ATOM 191 CB HIS A 13 3.138 9.505 4.608 1.00 1.00 C ATOM 192 CG HIS A 13 2.447 9.561 5.949 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.097 9.282 7.139 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.159 9.866 6.277 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.229 9.416 8.131 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.028 9.777 7.595 1.00 1.00 N ATOM 0 H HIS A 13 1.260 7.965 4.001 1.00 1.00 H new ATOM 0 HA HIS A 13 1.818 10.755 3.530 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.613 8.530 4.496 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.932 10.251 4.588 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.377 10.135 5.582 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.436 9.266 9.180 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.171 9.950 8.120 1.00 1.00 H new ATOM 204 N HIS A 14 3.228 8.447 1.662 1.00 1.00 N ATOM 205 CA HIS A 14 3.928 8.228 0.407 1.00 1.00 C ATOM 206 C HIS A 14 2.924 7.829 -0.677 1.00 1.00 C ATOM 207 O HIS A 14 1.829 7.361 -0.372 1.00 1.00 O ATOM 208 CB HIS A 14 5.050 7.203 0.582 1.00 1.00 C ATOM 209 CG HIS A 14 5.821 6.915 -0.684 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.301 7.914 -1.514 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.192 5.731 -1.253 1.00 1.00 C ATOM 212 CE1 HIS A 14 6.929 7.345 -2.532 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.860 5.993 -2.369 1.00 1.00 N ATOM 0 H HIS A 14 2.997 7.597 2.176 1.00 1.00 H new ATOM 0 HA HIS A 14 4.407 9.153 0.087 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.742 7.564 1.343 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.623 6.272 0.955 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.978 4.748 -0.861 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.411 7.862 -3.349 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.257 5.298 -3.001 1.00 1.00 H new ATOM 221 N GLN A 15 3.334 8.030 -1.921 1.00 1.00 N ATOM 222 CA GLN A 15 2.476 7.718 -3.051 1.00 1.00 C ATOM 223 C GLN A 15 2.135 6.226 -3.062 1.00 1.00 C ATOM 224 O GLN A 15 0.981 5.849 -2.863 1.00 1.00 O ATOM 225 CB GLN A 15 3.130 8.140 -4.369 1.00 1.00 C ATOM 226 CG GLN A 15 3.245 9.663 -4.461 1.00 1.00 C ATOM 227 CD GLN A 15 3.992 10.081 -5.729 1.00 1.00 C ATOM 228 OE1 GLN A 15 5.032 9.544 -6.073 1.00 1.00 O ATOM 229 NE2 GLN A 15 3.406 11.066 -6.402 1.00 1.00 N ATOM 0 H GLN A 15 4.249 8.405 -2.171 1.00 1.00 H new ATOM 0 HA GLN A 15 1.549 8.282 -2.946 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.120 7.692 -4.448 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.543 7.765 -5.207 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.250 10.107 -4.458 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.767 10.045 -3.584 1.00 1.00 H new ATOM 0 HE21 GLN A 15 2.535 11.471 -6.058 1.00 1.00 H new ATOM 0 HE22 GLN A 15 3.827 11.417 -7.262 1.00 1.00 H new ATOM 238 N LYS A 16 3.159 5.419 -3.296 1.00 1.00 N ATOM 239 CA LYS A 16 2.983 3.977 -3.326 1.00 1.00 C ATOM 240 C LYS A 16 4.342 3.298 -3.142 1.00 1.00 C ATOM 241 O LYS A 16 4.520 2.497 -2.226 1.00 1.00 O ATOM 242 CB LYS A 16 2.252 3.553 -4.602 1.00 1.00 C ATOM 243 CG LYS A 16 1.803 2.093 -4.517 1.00 1.00 C ATOM 244 CD LYS A 16 0.469 1.971 -3.777 1.00 1.00 C ATOM 245 CE LYS A 16 0.048 0.507 -3.643 1.00 1.00 C ATOM 246 NZ LYS A 16 -1.365 0.411 -3.216 1.00 1.00 N ATOM 0 H LYS A 16 4.113 5.736 -3.467 1.00 1.00 H new ATOM 0 HA LYS A 16 2.349 3.653 -2.500 1.00 1.00 H new ATOM 0 HB2 LYS A 16 1.385 4.195 -4.759 1.00 1.00 H new ATOM 0 HB3 LYS A 16 2.908 3.686 -5.462 1.00 1.00 H new ATOM 0 HG2 LYS A 16 1.705 1.680 -5.521 1.00 1.00 H new ATOM 0 HG3 LYS A 16 2.563 1.505 -4.003 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.556 2.420 -2.788 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -0.300 2.527 -4.313 1.00 1.00 H new ATOM 0 HE2 LYS A 16 0.181 -0.005 -4.596 1.00 1.00 H new ATOM 0 HE3 LYS A 16 0.688 0.003 -2.919 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -1.610 -0.586 -3.048 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -1.500 0.953 -2.339 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -1.980 0.798 -3.960 1.00 1.00 H new HETATM 260 N NH2 A 17 5.265 3.643 -4.027 1.00 1.00 N TER 263 NH2 A 17