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 -7:sc= 0.214 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0834 X(o=0.13,f=0.039) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 43:sc= 1.34 USER MOD Single : A 13 HIS : no HD1:sc= -1.25 X(o=-1.2,f=-1.5) USER MOD Single : A 15 GLN : amide:sc= 0.801 K(o=0.8,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 1.05 (180deg=0.929) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.068 -2.061 7.292 1.00 1.00 C HETATM 2 O ACE A 0 -9.548 -1.866 8.389 1.00 1.00 O HETATM 3 CH3 ACE A 0 -11.497 -1.708 7.060 1.00 1.00 C HETATM 0 H1 ACE A 0 -11.565 -0.973 6.258 1.00 1.00 H new HETATM 0 H2 ACE A 0 -12.052 -2.603 6.779 1.00 1.00 H new HETATM 0 H3 ACE A 0 -11.921 -1.290 7.973 1.00 1.00 H new ATOM 7 N ASP A 1 -9.443 -2.581 6.246 1.00 1.00 N ATOM 8 CA ASP A 1 -10.133 -2.776 4.983 1.00 1.00 C ATOM 9 C ASP A 1 -10.947 -4.072 4.996 1.00 1.00 C ATOM 10 O ASP A 1 -10.723 -4.941 5.838 1.00 1.00 O ATOM 11 CB ASP A 1 -9.040 -2.887 3.918 1.00 1.00 C ATOM 12 CG ASP A 1 -8.180 -1.634 3.742 1.00 1.00 C ATOM 13 OD1 ASP A 1 -8.773 -0.577 3.437 1.00 1.00 O ATOM 14 OD2 ASP A 1 -6.948 -1.762 3.917 1.00 1.00 O ATOM 0 H ASP A 1 -8.466 -2.873 6.248 1.00 1.00 H new ATOM 0 HA ASP A 1 -10.822 -1.953 4.792 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -8.389 -3.723 4.173 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -9.507 -3.126 2.963 1.00 1.00 H new ATOM 19 N ALA A 2 -11.875 -4.160 4.055 1.00 1.00 N ATOM 20 CA ALA A 2 -12.691 -5.354 3.918 1.00 1.00 C ATOM 21 C ALA A 2 -12.052 -6.290 2.891 1.00 1.00 C ATOM 22 O ALA A 2 -12.138 -7.510 3.019 1.00 1.00 O ATOM 23 CB ALA A 2 -14.118 -4.956 3.535 1.00 1.00 C ATOM 0 H ALA A 2 -12.080 -3.424 3.380 1.00 1.00 H new ATOM 0 HA ALA A 2 -12.745 -5.892 4.865 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -14.730 -5.852 3.432 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -14.538 -4.316 4.311 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -14.103 -4.416 2.588 1.00 1.00 H new ATOM 29 N GLU A 3 -11.424 -5.682 1.895 1.00 1.00 N ATOM 30 CA GLU A 3 -10.779 -6.446 0.840 1.00 1.00 C ATOM 31 C GLU A 3 -9.291 -6.626 1.148 1.00 1.00 C ATOM 32 O GLU A 3 -8.744 -5.937 2.009 1.00 1.00 O ATOM 33 CB GLU A 3 -10.980 -5.778 -0.522 1.00 1.00 C ATOM 34 CG GLU A 3 -12.248 -4.921 -0.530 1.00 1.00 C ATOM 35 CD GLU A 3 -11.945 -3.490 -0.084 1.00 1.00 C ATOM 36 OE1 GLU A 3 -11.428 -2.728 -0.930 1.00 1.00 O ATOM 37 OE2 GLU A 3 -12.237 -3.188 1.094 1.00 1.00 O ATOM 0 H GLU A 3 -11.348 -4.670 1.796 1.00 1.00 H new ATOM 0 HA GLU A 3 -11.243 -7.432 0.797 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -10.116 -5.157 -0.758 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -11.047 -6.540 -1.299 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -12.678 -4.910 -1.532 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -12.993 -5.362 0.132 1.00 1.00 H new ATOM 44 N PHE A 4 -8.678 -7.554 0.429 1.00 1.00 N ATOM 45 CA PHE A 4 -7.263 -7.829 0.610 1.00 1.00 C ATOM 46 C PHE A 4 -6.406 -6.723 -0.009 1.00 1.00 C ATOM 47 O PHE A 4 -6.122 -6.749 -1.205 1.00 1.00 O ATOM 48 CB PHE A 4 -6.968 -9.148 -0.106 1.00 1.00 C ATOM 49 CG PHE A 4 -5.547 -9.672 0.115 1.00 1.00 C ATOM 50 CD1 PHE A 4 -5.228 -10.303 1.276 1.00 1.00 C ATOM 51 CD2 PHE A 4 -4.604 -9.506 -0.851 1.00 1.00 C ATOM 52 CE1 PHE A 4 -3.910 -10.789 1.481 1.00 1.00 C ATOM 53 CE2 PHE A 4 -3.286 -9.993 -0.646 1.00 1.00 C ATOM 54 CZ PHE A 4 -2.966 -10.624 0.516 1.00 1.00 C ATOM 0 H PHE A 4 -9.136 -8.126 -0.281 1.00 1.00 H new ATOM 0 HA PHE A 4 -7.027 -7.882 1.673 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -7.679 -9.901 0.234 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -7.133 -9.014 -1.175 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -5.977 -10.435 2.043 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -4.857 -9.004 -1.773 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.657 -11.290 2.404 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -2.537 -9.862 -1.413 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.963 -10.994 0.672 1.00 1.00 H new ATOM 64 N ARG A 5 -6.018 -5.777 0.834 1.00 1.00 N ATOM 65 CA ARG A 5 -5.191 -4.670 0.387 1.00 1.00 C ATOM 66 C ARG A 5 -4.110 -4.361 1.425 1.00 1.00 C ATOM 67 O ARG A 5 -4.249 -4.714 2.595 1.00 1.00 O ATOM 68 CB ARG A 5 -6.033 -3.415 0.149 1.00 1.00 C ATOM 69 CG ARG A 5 -6.956 -3.594 -1.058 1.00 1.00 C ATOM 70 CD ARG A 5 -7.512 -2.249 -1.528 1.00 1.00 C ATOM 71 NE ARG A 5 -8.781 -1.952 -0.826 1.00 1.00 N ATOM 72 CZ ARG A 5 -8.861 -1.268 0.324 1.00 1.00 C ATOM 73 NH1 ARG A 5 -7.776 -0.654 0.815 1.00 1.00 N ATOM 74 NH2 ARG A 5 -10.026 -1.196 0.981 1.00 1.00 N ATOM 0 H ARG A 5 -6.261 -5.755 1.824 1.00 1.00 H new ATOM 0 HA ARG A 5 -4.723 -4.964 -0.553 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -6.627 -3.198 1.037 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -5.378 -2.559 -0.013 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -6.408 -4.069 -1.872 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -7.778 -4.260 -0.796 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -6.786 -1.459 -1.335 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -7.679 -2.272 -2.605 1.00 1.00 H new ATOM 0 HE ARG A 5 -9.649 -2.289 -1.243 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -6.889 -0.707 0.314 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -7.837 -0.133 1.690 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -10.852 -1.662 0.606 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -10.087 -0.675 1.856 1.00 1.00 H new ATOM 88 N HIS A 6 -3.057 -3.706 0.959 1.00 1.00 N ATOM 89 CA HIS A 6 -1.920 -3.412 1.814 1.00 1.00 C ATOM 90 C HIS A 6 -2.116 -2.047 2.477 1.00 1.00 C ATOM 91 O HIS A 6 -1.240 -1.572 3.199 1.00 1.00 O ATOM 92 CB HIS A 6 -0.610 -3.507 1.029 1.00 1.00 C ATOM 93 CG HIS A 6 -0.485 -4.758 0.193 1.00 1.00 C ATOM 94 ND1 HIS A 6 -0.375 -6.022 0.747 1.00 1.00 N ATOM 95 CD2 HIS A 6 -0.453 -4.927 -1.160 1.00 1.00 C ATOM 96 CE1 HIS A 6 -0.282 -6.903 -0.237 1.00 1.00 C ATOM 97 NE2 HIS A 6 -0.329 -6.223 -1.418 1.00 1.00 N ATOM 0 H HIS A 6 -2.967 -3.371 -0.000 1.00 1.00 H new ATOM 0 HA HIS A 6 -1.855 -4.157 2.607 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -0.525 -2.637 0.378 1.00 1.00 H new ATOM 0 HB3 HIS A 6 0.225 -3.465 1.729 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -0.518 -4.140 -1.897 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -0.186 -7.973 -0.124 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -0.277 -6.641 -2.347 1.00 1.00 H new ATOM 105 N ASP A 7 -3.271 -1.455 2.209 1.00 1.00 N ATOM 106 CA ASP A 7 -3.590 -0.151 2.765 1.00 1.00 C ATOM 107 C ASP A 7 -3.774 -0.277 4.278 1.00 1.00 C ATOM 108 O ASP A 7 -3.662 0.709 5.005 1.00 1.00 O ATOM 109 CB ASP A 7 -4.891 0.397 2.174 1.00 1.00 C ATOM 110 CG ASP A 7 -4.820 0.773 0.693 1.00 1.00 C ATOM 111 OD1 ASP A 7 -4.439 1.931 0.419 1.00 1.00 O ATOM 112 OD2 ASP A 7 -5.149 -0.107 -0.132 1.00 1.00 O ATOM 0 H ASP A 7 -3.997 -1.854 1.614 1.00 1.00 H new ATOM 0 HA ASP A 7 -2.771 0.527 2.525 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -5.675 -0.348 2.307 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -5.188 1.278 2.743 1.00 1.00 H new ATOM 117 N SER A 8 -4.054 -1.499 4.708 1.00 1.00 N ATOM 118 CA SER A 8 -4.243 -1.769 6.123 1.00 1.00 C ATOM 119 C SER A 8 -2.895 -1.736 6.847 1.00 1.00 C ATOM 120 O SER A 8 -2.832 -1.942 8.058 1.00 1.00 O ATOM 121 CB SER A 8 -4.928 -3.120 6.339 1.00 1.00 C ATOM 122 OG SER A 8 -6.316 -3.072 6.017 1.00 1.00 O ATOM 0 H SER A 8 -4.154 -2.313 4.101 1.00 1.00 H new ATOM 0 HA SER A 8 -4.889 -0.994 6.536 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.439 -3.877 5.725 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.807 -3.426 7.378 1.00 1.00 H new ATOM 0 HG SER A 8 -6.441 -2.573 5.183 1.00 1.00 H new ATOM 128 N GLY A 9 -1.851 -1.476 6.074 1.00 1.00 N ATOM 129 CA GLY A 9 -0.510 -1.400 6.629 1.00 1.00 C ATOM 130 C GLY A 9 0.351 -0.405 5.849 1.00 1.00 C ATOM 131 O GLY A 9 1.549 -0.621 5.671 1.00 1.00 O ATOM 0 H GLY A 9 -1.906 -1.315 5.068 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.562 -1.099 7.675 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.046 -2.386 6.604 1.00 1.00 H new ATOM 135 N TYR A 10 -0.293 0.664 5.404 1.00 1.00 N ATOM 136 CA TYR A 10 0.395 1.684 4.631 1.00 1.00 C ATOM 137 C TYR A 10 -0.237 3.059 4.853 1.00 1.00 C ATOM 138 O TYR A 10 -1.452 3.214 4.735 1.00 1.00 O ATOM 139 CB TYR A 10 0.224 1.288 3.163 1.00 1.00 C ATOM 140 CG TYR A 10 0.988 2.182 2.185 1.00 1.00 C ATOM 141 CD1 TYR A 10 0.418 3.354 1.731 1.00 1.00 C ATOM 142 CD2 TYR A 10 2.248 1.817 1.755 1.00 1.00 C ATOM 143 CE1 TYR A 10 1.137 4.196 0.810 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.967 2.659 0.834 1.00 1.00 C ATOM 145 CZ TYR A 10 2.376 3.807 0.407 1.00 1.00 C ATOM 146 OH TYR A 10 3.055 4.601 -0.463 1.00 1.00 O ATOM 0 H TYR A 10 -1.284 0.846 5.564 1.00 1.00 H new ATOM 0 HA TYR A 10 1.442 1.749 4.927 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.557 0.258 3.034 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.836 1.314 2.911 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.568 3.640 2.067 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.695 0.900 2.109 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.702 5.116 0.448 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.953 2.385 0.490 1.00 1.00 H new ATOM 0 HH TYR A 10 2.470 5.326 -0.769 1.00 1.00 H new ATOM 156 N GLU A 11 0.615 4.023 5.171 1.00 1.00 N ATOM 157 CA GLU A 11 0.156 5.382 5.402 1.00 1.00 C ATOM 158 C GLU A 11 0.131 6.165 4.088 1.00 1.00 C ATOM 159 O GLU A 11 0.956 5.931 3.206 1.00 1.00 O ATOM 160 CB GLU A 11 1.028 6.085 6.444 1.00 1.00 C ATOM 161 CG GLU A 11 0.280 6.243 7.769 1.00 1.00 C ATOM 162 CD GLU A 11 -0.721 7.398 7.700 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.434 7.470 6.676 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.751 8.182 8.673 1.00 1.00 O ATOM 0 H GLU A 11 1.621 3.889 5.274 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.860 5.340 5.795 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.942 5.513 6.604 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.327 7.065 6.072 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.244 5.317 8.008 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.993 6.423 8.574 1.00 1.00 H new ATOM 171 N VAL A 12 -0.824 7.079 3.999 1.00 1.00 N ATOM 172 CA VAL A 12 -1.042 7.816 2.766 1.00 1.00 C ATOM 173 C VAL A 12 -0.003 8.934 2.654 1.00 1.00 C ATOM 174 O VAL A 12 -0.172 9.867 1.871 1.00 1.00 O ATOM 175 CB VAL A 12 -2.482 8.331 2.711 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.665 9.544 3.626 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.892 8.660 1.275 1.00 1.00 C ATOM 0 H VAL A 12 -1.456 7.326 4.761 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.911 7.163 1.903 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.136 7.537 3.072 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.697 9.891 3.569 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.433 9.263 4.653 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.995 10.343 3.309 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.919 9.024 1.264 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.231 9.429 0.875 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.818 7.762 0.661 1.00 1.00 H new ATOM 187 N HIS A 13 1.050 8.801 3.448 1.00 1.00 N ATOM 188 CA HIS A 13 2.130 9.772 3.427 1.00 1.00 C ATOM 189 C HIS A 13 2.881 9.676 2.097 1.00 1.00 C ATOM 190 O HIS A 13 3.184 10.694 1.476 1.00 1.00 O ATOM 191 CB HIS A 13 3.046 9.592 4.639 1.00 1.00 C ATOM 192 CG HIS A 13 2.384 9.900 5.960 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.051 10.506 7.011 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.108 9.680 6.390 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.206 10.639 8.022 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.002 10.126 7.636 1.00 1.00 N ATOM 0 H HIS A 13 1.178 8.035 4.110 1.00 1.00 H new ATOM 0 HA HIS A 13 1.720 10.779 3.501 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.410 8.565 4.657 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.917 10.236 4.522 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.318 9.221 5.814 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.431 11.077 8.983 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.160 10.091 8.210 1.00 1.00 H new ATOM 204 N HIS A 14 3.159 8.443 1.699 1.00 1.00 N ATOM 205 CA HIS A 14 3.874 8.201 0.457 1.00 1.00 C ATOM 206 C HIS A 14 2.881 7.817 -0.641 1.00 1.00 C ATOM 207 O HIS A 14 1.827 7.249 -0.359 1.00 1.00 O ATOM 208 CB HIS A 14 4.971 7.153 0.657 1.00 1.00 C ATOM 209 CG HIS A 14 5.810 6.899 -0.572 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.565 7.886 -1.181 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.004 5.761 -1.299 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.182 7.355 -2.227 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.832 6.038 -2.298 1.00 1.00 N ATOM 0 H HIS A 14 2.902 7.601 2.214 1.00 1.00 H new ATOM 0 HA HIS A 14 4.378 9.114 0.140 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.623 7.475 1.469 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.511 6.216 0.970 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.559 4.798 -1.096 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.845 7.873 -2.904 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.154 5.375 -3.003 1.00 1.00 H new ATOM 221 N GLN A 15 3.252 8.143 -1.871 1.00 1.00 N ATOM 222 CA GLN A 15 2.406 7.841 -3.013 1.00 1.00 C ATOM 223 C GLN A 15 2.372 6.332 -3.264 1.00 1.00 C ATOM 224 O GLN A 15 3.386 5.736 -3.624 1.00 1.00 O ATOM 225 CB GLN A 15 2.877 8.594 -4.258 1.00 1.00 C ATOM 226 CG GLN A 15 1.842 8.496 -5.382 1.00 1.00 C ATOM 227 CD GLN A 15 2.508 8.127 -6.709 1.00 1.00 C ATOM 228 OE1 GLN A 15 3.195 8.921 -7.331 1.00 1.00 O ATOM 229 NE2 GLN A 15 2.266 6.881 -7.108 1.00 1.00 N ATOM 0 H GLN A 15 4.127 8.613 -2.101 1.00 1.00 H new ATOM 0 HA GLN A 15 1.393 8.175 -2.789 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.052 9.641 -4.010 1.00 1.00 H new ATOM 0 HB3 GLN A 15 3.828 8.184 -4.598 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.092 7.747 -5.127 1.00 1.00 H new ATOM 0 HG3 GLN A 15 1.320 9.447 -5.485 1.00 1.00 H new ATOM 0 HE21 GLN A 15 1.682 6.268 -6.539 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.665 6.539 -7.982 1.00 1.00 H new ATOM 238 N LYS A 16 1.195 5.757 -3.064 1.00 1.00 N ATOM 239 CA LYS A 16 1.011 4.333 -3.285 1.00 1.00 C ATOM 240 C LYS A 16 1.209 4.022 -4.770 1.00 1.00 C ATOM 241 O LYS A 16 0.844 4.823 -5.629 1.00 1.00 O ATOM 242 CB LYS A 16 -0.343 3.876 -2.736 1.00 1.00 C ATOM 243 CG LYS A 16 -0.427 2.350 -2.687 1.00 1.00 C ATOM 244 CD LYS A 16 -1.713 1.894 -1.994 1.00 1.00 C ATOM 245 CE LYS A 16 -2.940 2.213 -2.852 1.00 1.00 C ATOM 246 NZ LYS A 16 -4.164 1.658 -2.232 1.00 1.00 N ATOM 0 H LYS A 16 0.360 6.252 -2.751 1.00 1.00 H new ATOM 0 HA LYS A 16 1.760 3.762 -2.737 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -0.491 4.284 -1.736 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -1.145 4.268 -3.362 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -0.393 1.948 -3.699 1.00 1.00 H new ATOM 0 HG3 LYS A 16 0.438 1.951 -2.156 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -1.667 0.822 -1.803 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.803 2.387 -1.026 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -3.040 3.292 -2.967 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -2.811 1.797 -3.851 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -4.977 1.824 -2.859 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -4.045 0.636 -2.083 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -4.332 2.124 -1.317 1.00 1.00 H new HETATM 260 N NH2 A 17 1.786 2.857 -5.026 1.00 1.00 N TER 263 NH2 A 17