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 9:sc= 1.11 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=1.1,f=1.1) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.24) USER MOD Single : A 15 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ -151:sc= 0.432 (180deg=-1.64!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.303 4.936 4.378 1.00 1.00 C HETATM 2 O ACE A 0 5.690 4.892 5.545 1.00 1.00 O HETATM 3 CH3 ACE A 0 4.269 5.924 3.961 1.00 1.00 C HETATM 0 H1 ACE A 0 4.678 6.575 3.188 1.00 1.00 H new HETATM 0 H2 ACE A 0 3.400 5.397 3.568 1.00 1.00 H new HETATM 0 H3 ACE A 0 3.971 6.524 4.821 1.00 1.00 H new ATOM 7 N ASP A 1 5.744 4.145 3.411 1.00 1.00 N ATOM 8 CA ASP A 1 6.748 3.129 3.675 1.00 1.00 C ATOM 9 C ASP A 1 7.503 2.759 2.397 1.00 1.00 C ATOM 10 O ASP A 1 7.090 3.128 1.299 1.00 1.00 O ATOM 11 CB ASP A 1 5.985 1.901 4.176 1.00 1.00 C ATOM 12 CG ASP A 1 6.755 1.018 5.160 1.00 1.00 C ATOM 13 OD1 ASP A 1 7.867 0.587 4.786 1.00 1.00 O ATOM 14 OD2 ASP A 1 6.214 0.795 6.264 1.00 1.00 O ATOM 0 H ASP A 1 5.424 4.187 2.443 1.00 1.00 H new ATOM 0 HA ASP A 1 7.478 3.491 4.399 1.00 1.00 H new ATOM 0 HB2 ASP A 1 5.064 2.234 4.654 1.00 1.00 H new ATOM 0 HB3 ASP A 1 5.697 1.296 3.317 1.00 1.00 H new ATOM 19 N ALA A 2 8.597 2.034 2.582 1.00 1.00 N ATOM 20 CA ALA A 2 9.392 1.577 1.455 1.00 1.00 C ATOM 21 C ALA A 2 8.996 0.142 1.105 1.00 1.00 C ATOM 22 O ALA A 2 9.303 -0.343 0.017 1.00 1.00 O ATOM 23 CB ALA A 2 10.879 1.706 1.794 1.00 1.00 C ATOM 0 H ALA A 2 8.951 1.752 3.496 1.00 1.00 H new ATOM 0 HA ALA A 2 9.203 2.194 0.577 1.00 1.00 H new ATOM 0 HB1 ALA A 2 11.476 1.363 0.949 1.00 1.00 H new ATOM 0 HB2 ALA A 2 11.115 2.749 2.006 1.00 1.00 H new ATOM 0 HB3 ALA A 2 11.107 1.098 2.669 1.00 1.00 H new ATOM 29 N GLU A 3 8.320 -0.498 2.048 1.00 1.00 N ATOM 30 CA GLU A 3 7.869 -1.865 1.848 1.00 1.00 C ATOM 31 C GLU A 3 6.466 -1.878 1.238 1.00 1.00 C ATOM 32 O GLU A 3 5.574 -1.175 1.710 1.00 1.00 O ATOM 33 CB GLU A 3 7.903 -2.651 3.161 1.00 1.00 C ATOM 34 CG GLU A 3 7.706 -4.147 2.909 1.00 1.00 C ATOM 35 CD GLU A 3 7.939 -4.953 4.189 1.00 1.00 C ATOM 36 OE1 GLU A 3 7.406 -4.524 5.235 1.00 1.00 O ATOM 37 OE2 GLU A 3 8.644 -5.981 4.092 1.00 1.00 O ATOM 0 H GLU A 3 8.074 -0.095 2.952 1.00 1.00 H new ATOM 0 HA GLU A 3 8.551 -2.353 1.152 1.00 1.00 H new ATOM 0 HB2 GLU A 3 8.856 -2.486 3.664 1.00 1.00 H new ATOM 0 HB3 GLU A 3 7.123 -2.285 3.828 1.00 1.00 H new ATOM 0 HG2 GLU A 3 6.696 -4.328 2.540 1.00 1.00 H new ATOM 0 HG3 GLU A 3 8.394 -4.483 2.133 1.00 1.00 H new ATOM 44 N PHE A 4 6.315 -2.684 0.198 1.00 1.00 N ATOM 45 CA PHE A 4 5.037 -2.795 -0.485 1.00 1.00 C ATOM 46 C PHE A 4 4.004 -3.497 0.398 1.00 1.00 C ATOM 47 O PHE A 4 4.121 -4.692 0.667 1.00 1.00 O ATOM 48 CB PHE A 4 5.272 -3.635 -1.742 1.00 1.00 C ATOM 49 CG PHE A 4 6.137 -2.945 -2.799 1.00 1.00 C ATOM 50 CD1 PHE A 4 5.579 -2.044 -3.651 1.00 1.00 C ATOM 51 CD2 PHE A 4 7.463 -3.232 -2.885 1.00 1.00 C ATOM 52 CE1 PHE A 4 6.381 -1.404 -4.632 1.00 1.00 C ATOM 53 CE2 PHE A 4 8.266 -2.592 -3.866 1.00 1.00 C ATOM 54 CZ PHE A 4 7.708 -1.691 -4.719 1.00 1.00 C ATOM 0 H PHE A 4 7.057 -3.267 -0.189 1.00 1.00 H new ATOM 0 HA PHE A 4 4.656 -1.802 -0.725 1.00 1.00 H new ATOM 0 HB2 PHE A 4 5.746 -4.574 -1.456 1.00 1.00 H new ATOM 0 HB3 PHE A 4 4.308 -3.887 -2.184 1.00 1.00 H new ATOM 0 HD1 PHE A 4 4.526 -1.815 -3.581 1.00 1.00 H new ATOM 0 HD2 PHE A 4 7.906 -3.947 -2.207 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.938 -0.689 -5.309 1.00 1.00 H new ATOM 0 HE2 PHE A 4 9.319 -2.820 -3.935 1.00 1.00 H new ATOM 0 HZ PHE A 4 8.318 -1.204 -5.465 1.00 1.00 H new ATOM 64 N ARG A 5 3.014 -2.726 0.824 1.00 1.00 N ATOM 65 CA ARG A 5 1.954 -3.262 1.660 1.00 1.00 C ATOM 66 C ARG A 5 0.611 -2.634 1.282 1.00 1.00 C ATOM 67 O ARG A 5 0.570 -1.606 0.607 1.00 1.00 O ATOM 68 CB ARG A 5 2.234 -2.999 3.141 1.00 1.00 C ATOM 69 CG ARG A 5 3.411 -3.841 3.635 1.00 1.00 C ATOM 70 CD ARG A 5 3.508 -3.808 5.162 1.00 1.00 C ATOM 71 NE ARG A 5 4.889 -3.472 5.574 1.00 1.00 N ATOM 72 CZ ARG A 5 5.282 -2.250 5.957 1.00 1.00 C ATOM 73 NH1 ARG A 5 4.390 -1.253 6.038 1.00 1.00 N ATOM 74 NH2 ARG A 5 6.568 -2.024 6.260 1.00 1.00 N ATOM 0 H ARG A 5 2.924 -1.734 0.605 1.00 1.00 H new ATOM 0 HA ARG A 5 1.914 -4.339 1.495 1.00 1.00 H new ATOM 0 HB2 ARG A 5 2.451 -1.941 3.291 1.00 1.00 H new ATOM 0 HB3 ARG A 5 1.346 -3.229 3.729 1.00 1.00 H new ATOM 0 HG2 ARG A 5 3.293 -4.871 3.297 1.00 1.00 H new ATOM 0 HG3 ARG A 5 4.338 -3.467 3.200 1.00 1.00 H new ATOM 0 HD2 ARG A 5 2.811 -3.072 5.563 1.00 1.00 H new ATOM 0 HD3 ARG A 5 3.222 -4.776 5.574 1.00 1.00 H new ATOM 0 HE ARG A 5 5.585 -4.217 5.566 1.00 1.00 H new ATOM 0 HH11 ARG A 5 3.411 -1.424 5.808 1.00 1.00 H new ATOM 0 HH12 ARG A 5 4.690 -0.323 6.330 1.00 1.00 H new ATOM 0 HH21 ARG A 5 7.247 -2.782 6.199 1.00 1.00 H new ATOM 0 HH22 ARG A 5 6.867 -1.094 6.552 1.00 1.00 H new ATOM 88 N HIS A 6 -0.455 -3.277 1.734 1.00 1.00 N ATOM 89 CA HIS A 6 -1.793 -2.752 1.521 1.00 1.00 C ATOM 90 C HIS A 6 -2.007 -1.519 2.402 1.00 1.00 C ATOM 91 O HIS A 6 -1.246 -1.283 3.340 1.00 1.00 O ATOM 92 CB HIS A 6 -2.847 -3.836 1.753 1.00 1.00 C ATOM 93 CG HIS A 6 -2.685 -5.049 0.868 1.00 1.00 C ATOM 94 ND1 HIS A 6 -2.645 -4.969 -0.514 1.00 1.00 N ATOM 95 CD2 HIS A 6 -2.552 -6.370 1.181 1.00 1.00 C ATOM 96 CE1 HIS A 6 -2.496 -6.193 -0.999 1.00 1.00 C ATOM 97 NE2 HIS A 6 -2.439 -7.060 0.053 1.00 1.00 N ATOM 0 H HIS A 6 -0.419 -4.158 2.247 1.00 1.00 H new ATOM 0 HA HIS A 6 -1.902 -2.438 0.483 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -2.806 -4.151 2.796 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -3.836 -3.408 1.588 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -2.541 -6.784 2.178 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -2.431 -6.458 -2.044 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -2.328 -8.072 -0.016 1.00 1.00 H new ATOM 105 N ASP A 7 -3.045 -0.767 2.071 1.00 1.00 N ATOM 106 CA ASP A 7 -3.360 0.443 2.811 1.00 1.00 C ATOM 107 C ASP A 7 -3.726 0.075 4.250 1.00 1.00 C ATOM 108 O ASP A 7 -3.736 0.933 5.131 1.00 1.00 O ATOM 109 CB ASP A 7 -4.553 1.174 2.192 1.00 1.00 C ATOM 110 CG ASP A 7 -4.354 1.625 0.744 1.00 1.00 C ATOM 111 OD1 ASP A 7 -4.225 0.728 -0.118 1.00 1.00 O ATOM 112 OD2 ASP A 7 -4.336 2.857 0.531 1.00 1.00 O ATOM 0 H ASP A 7 -3.680 -0.972 1.299 1.00 1.00 H new ATOM 0 HA ASP A 7 -2.485 1.093 2.782 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -5.424 0.520 2.237 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.780 2.049 2.801 1.00 1.00 H new ATOM 117 N SER A 8 -4.018 -1.203 4.444 1.00 1.00 N ATOM 118 CA SER A 8 -4.340 -1.704 5.769 1.00 1.00 C ATOM 119 C SER A 8 -3.111 -1.609 6.677 1.00 1.00 C ATOM 120 O SER A 8 -3.231 -1.681 7.899 1.00 1.00 O ATOM 121 CB SER A 8 -4.842 -3.148 5.705 1.00 1.00 C ATOM 122 OG SER A 8 -5.803 -3.334 4.670 1.00 1.00 O ATOM 0 H SER A 8 -4.038 -1.906 3.705 1.00 1.00 H new ATOM 0 HA SER A 8 -5.139 -1.088 6.183 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.998 -3.818 5.541 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.284 -3.421 6.663 1.00 1.00 H new ATOM 0 HG SER A 8 -6.097 -4.269 4.661 1.00 1.00 H new ATOM 128 N GLY A 9 -1.959 -1.449 6.044 1.00 1.00 N ATOM 129 CA GLY A 9 -0.711 -1.331 6.779 1.00 1.00 C ATOM 130 C GLY A 9 0.271 -0.413 6.049 1.00 1.00 C ATOM 131 O GLY A 9 1.459 -0.719 5.954 1.00 1.00 O ATOM 0 H GLY A 9 -1.863 -1.398 5.030 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.908 -0.939 7.777 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.266 -2.318 6.907 1.00 1.00 H new ATOM 135 N TYR A 10 -0.260 0.694 5.553 1.00 1.00 N ATOM 136 CA TYR A 10 0.551 1.650 4.819 1.00 1.00 C ATOM 137 C TYR A 10 -0.120 3.025 4.781 1.00 1.00 C ATOM 138 O TYR A 10 -1.229 3.164 4.267 1.00 1.00 O ATOM 139 CB TYR A 10 0.655 1.108 3.392 1.00 1.00 C ATOM 140 CG TYR A 10 1.546 1.944 2.471 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.054 3.099 1.898 1.00 1.00 C ATOM 142 CD2 TYR A 10 2.841 1.543 2.214 1.00 1.00 C ATOM 143 CE1 TYR A 10 1.893 3.886 1.031 1.00 1.00 C ATOM 144 CE2 TYR A 10 3.680 2.331 1.348 1.00 1.00 C ATOM 145 CZ TYR A 10 3.164 3.463 0.799 1.00 1.00 C ATOM 146 OH TYR A 10 3.956 4.206 -0.020 1.00 1.00 O ATOM 0 H TYR A 10 -1.243 0.951 5.645 1.00 1.00 H new ATOM 0 HA TYR A 10 1.525 1.769 5.293 1.00 1.00 H new ATOM 0 HB2 TYR A 10 1.042 0.090 3.429 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.345 1.053 2.961 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.040 3.413 2.100 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.225 0.639 2.662 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.521 4.792 0.576 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.696 2.030 1.139 1.00 1.00 H new ATOM 0 HH TYR A 10 3.509 5.053 -0.227 1.00 1.00 H new ATOM 156 N GLU A 11 0.580 4.005 5.333 1.00 1.00 N ATOM 157 CA GLU A 11 0.043 5.353 5.417 1.00 1.00 C ATOM 158 C GLU A 11 0.132 6.045 4.056 1.00 1.00 C ATOM 159 O GLU A 11 1.024 5.750 3.262 1.00 1.00 O ATOM 160 CB GLU A 11 0.767 6.165 6.494 1.00 1.00 C ATOM 161 CG GLU A 11 0.580 5.533 7.875 1.00 1.00 C ATOM 162 CD GLU A 11 0.914 6.533 8.984 1.00 1.00 C ATOM 163 OE1 GLU A 11 0.062 7.414 9.230 1.00 1.00 O ATOM 164 OE2 GLU A 11 2.014 6.393 9.561 1.00 1.00 O ATOM 0 H GLU A 11 1.514 3.893 5.727 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.007 5.288 5.702 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.829 6.224 6.258 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.386 7.186 6.503 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.449 5.191 7.986 1.00 1.00 H new ATOM 0 HG3 GLU A 11 1.219 4.655 7.967 1.00 1.00 H new ATOM 171 N VAL A 12 -0.805 6.953 3.827 1.00 1.00 N ATOM 172 CA VAL A 12 -0.926 7.594 2.529 1.00 1.00 C ATOM 173 C VAL A 12 0.070 8.752 2.442 1.00 1.00 C ATOM 174 O VAL A 12 -0.091 9.654 1.621 1.00 1.00 O ATOM 175 CB VAL A 12 -2.373 8.031 2.293 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.693 9.309 3.070 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.655 8.212 0.800 1.00 1.00 C ATOM 0 H VAL A 12 -1.488 7.260 4.519 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.679 6.892 1.732 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.026 7.241 2.664 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.728 9.598 2.885 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.551 9.132 4.136 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.029 10.109 2.744 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.690 8.523 0.660 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -1.990 8.974 0.394 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.486 7.269 0.281 1.00 1.00 H new ATOM 187 N HIS A 13 1.077 8.690 3.301 1.00 1.00 N ATOM 188 CA HIS A 13 2.117 9.705 3.309 1.00 1.00 C ATOM 189 C HIS A 13 2.918 9.630 2.007 1.00 1.00 C ATOM 190 O HIS A 13 3.151 10.649 1.359 1.00 1.00 O ATOM 191 CB HIS A 13 2.997 9.571 4.554 1.00 1.00 C ATOM 192 CG HIS A 13 2.237 9.665 5.856 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.693 9.098 7.033 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.048 10.265 6.153 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.811 9.351 7.989 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.792 10.074 7.441 1.00 1.00 N ATOM 0 H HIS A 13 1.195 7.953 3.996 1.00 1.00 H new ATOM 0 HA HIS A 13 1.663 10.695 3.360 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.518 8.614 4.517 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.759 10.350 4.533 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.422 10.804 5.458 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.886 9.040 9.020 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -0.031 10.412 7.939 1.00 1.00 H new ATOM 204 N HIS A 14 3.316 8.414 1.664 1.00 1.00 N ATOM 205 CA HIS A 14 4.060 8.189 0.437 1.00 1.00 C ATOM 206 C HIS A 14 3.117 7.665 -0.648 1.00 1.00 C ATOM 207 O HIS A 14 2.561 6.576 -0.518 1.00 1.00 O ATOM 208 CB HIS A 14 5.251 7.261 0.686 1.00 1.00 C ATOM 209 CG HIS A 14 6.081 6.982 -0.545 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.487 7.978 -1.416 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.576 5.811 -1.039 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.194 7.420 -2.388 1.00 1.00 C ATOM 213 NE2 HIS A 14 7.247 6.077 -2.153 1.00 1.00 N ATOM 0 H HIS A 14 3.137 7.574 2.215 1.00 1.00 H new ATOM 0 HA HIS A 14 4.476 9.132 0.083 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.890 7.704 1.450 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.884 6.316 1.086 1.00 1.00 H new ATOM 0 HD2 HIS A 14 6.444 4.834 -0.599 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.648 7.937 -3.220 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.724 5.390 -2.737 1.00 1.00 H new ATOM 221 N GLN A 15 2.965 8.465 -1.693 1.00 1.00 N ATOM 222 CA GLN A 15 2.042 8.131 -2.764 1.00 1.00 C ATOM 223 C GLN A 15 2.413 6.783 -3.383 1.00 1.00 C ATOM 224 O GLN A 15 3.592 6.463 -3.524 1.00 1.00 O ATOM 225 CB GLN A 15 2.012 9.233 -3.825 1.00 1.00 C ATOM 226 CG GLN A 15 1.274 10.471 -3.310 1.00 1.00 C ATOM 227 CD GLN A 15 2.078 11.170 -2.211 1.00 1.00 C ATOM 228 OE1 GLN A 15 3.151 11.705 -2.436 1.00 1.00 O ATOM 229 NE2 GLN A 15 1.500 11.135 -1.014 1.00 1.00 N ATOM 0 H GLN A 15 3.466 9.344 -1.821 1.00 1.00 H new ATOM 0 HA GLN A 15 1.040 8.051 -2.343 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.031 9.502 -4.103 1.00 1.00 H new ATOM 0 HB3 GLN A 15 1.523 8.862 -4.726 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.099 11.163 -4.134 1.00 1.00 H new ATOM 0 HG3 GLN A 15 0.297 10.182 -2.923 1.00 1.00 H new ATOM 0 HE21 GLN A 15 0.600 10.670 -0.896 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.957 11.573 -0.214 1.00 1.00 H new ATOM 238 N LYS A 16 1.384 6.027 -3.738 1.00 1.00 N ATOM 239 CA LYS A 16 1.587 4.714 -4.325 1.00 1.00 C ATOM 240 C LYS A 16 0.553 4.490 -5.431 1.00 1.00 C ATOM 241 O LYS A 16 -0.440 5.211 -5.513 1.00 1.00 O ATOM 242 CB LYS A 16 1.572 3.634 -3.242 1.00 1.00 C ATOM 243 CG LYS A 16 0.261 3.665 -2.454 1.00 1.00 C ATOM 244 CD LYS A 16 0.100 2.401 -1.607 1.00 1.00 C ATOM 245 CE LYS A 16 -1.062 2.546 -0.622 1.00 1.00 C ATOM 246 NZ LYS A 16 -2.357 2.474 -1.334 1.00 1.00 N ATOM 0 H LYS A 16 0.407 6.299 -3.630 1.00 1.00 H new ATOM 0 HA LYS A 16 2.571 4.653 -4.790 1.00 1.00 H new ATOM 0 HB2 LYS A 16 1.702 2.653 -3.700 1.00 1.00 H new ATOM 0 HB3 LYS A 16 2.412 3.783 -2.563 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.241 4.544 -1.810 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.579 3.755 -3.143 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -0.074 1.543 -2.257 1.00 1.00 H new ATOM 0 HD3 LYS A 16 1.023 2.205 -1.061 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -1.009 1.759 0.130 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -0.983 3.496 -0.094 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -3.068 3.031 -0.818 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -2.247 2.857 -2.294 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -2.668 1.483 -1.390 1.00 1.00 H new HETATM 260 N NH2 A 17 0.822 3.486 -6.254 1.00 1.00 N TER 263 NH2 A 17